From 1ce2891dd4e5c1787116a365a11f0e0bce7f2e49 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Tue, 12 Sep 2017 01:56:40 +0000 Subject: [PATCH] update --- .../metagga_li4h4_0_m06_m06.out | 35267 +++++++++++----- 1 file changed, 25053 insertions(+), 10214 deletions(-) diff --git a/QA/tests/metagga_li4h4_0_m06_m06/metagga_li4h4_0_m06_m06.out b/QA/tests/metagga_li4h4_0_m06_m06/metagga_li4h4_0_m06_m06.out index cb6a79917c..6dbbabf027 100644 --- a/QA/tests/metagga_li4h4_0_m06_m06/metagga_li4h4_0_m06_m06.out +++ b/QA/tests/metagga_li4h4_0_m06_m06/metagga_li4h4_0_m06_m06.out @@ -1,5 +1,5 @@ - argument 1 = metagga_li4h4_0_m06_m06.nw -All connections between all procs tested: SUCCESS + argument 1 = /home/edo/nnnn/nwchem/QA/tests/metagga_li4h4_0_m06_m06/metagga_li4h4_0_m06_m06.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -41,7 +41,7 @@ task dft frequencies numerical - Northwest Computational Chemistry Package (NWChem) 6.5 + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ @@ -49,7 +49,7 @@ 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 @@ -74,20 +74,20 @@ task dft frequencies numerical Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16/bin/LINUX64/nwchem - date = Mon Feb 2 22:14:23 2015 + hostname = g791 + program = /home/edo/nnnn/nwchem/bin/LINUX64/nwchem + date = Mon Sep 11 18:52:27 2017 - compiled = Mon_Feb_02_10:11:44_2015 - source = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16 + compiled = Mon_Sep_11_18:06:43_2017 + source = /home/edo/nnnn/nwchem nwchem branch = Development - nwchem revision = 26704 - ga revision = 10514 - input = metagga_li4h4_0_m06_m06.nw + nwchem revision = 29420 + ga revision = N/A + input = /home/edo/nnnn/nwchem/QA/tests/metagga_li4h4_0_m06_m06/metagga_li4h4_0_m06_m06.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 = 30 time left = -1s @@ -95,10 +95,10 @@ task dft frequencies numerical Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 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 @@ -106,10 +106,19 @@ 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 +01: 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. +00: 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 NWChem Input Module @@ -124,12 +133,8 @@ task dft frequencies numerical ------ auto-z ------ - autoz: excessive number of variables 312 - 18 - - AUTOZ failed to generate good internal coordinates. - Cartesian coordinates will be used in optimizations. - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -163,6 +168,328 @@ task dft frequencies numerical ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.81575 + 2 Stretch 1 3 1.81575 + 3 Stretch 1 4 1.81575 + 4 Stretch 1 5 2.45935 + 5 Stretch 1 6 2.45935 + 6 Stretch 1 7 2.45935 + 7 Stretch 2 6 1.81575 + 8 Stretch 2 7 1.81575 + 9 Stretch 3 5 1.81575 + 10 Stretch 3 7 1.81575 + 11 Stretch 4 5 1.81575 + 12 Stretch 4 6 1.81575 + 13 Stretch 5 6 2.45935 + 14 Stretch 5 7 2.45935 + 15 Stretch 5 8 1.81575 + 16 Stretch 6 7 2.45935 + 17 Stretch 6 8 1.81575 + 18 Stretch 7 8 1.81575 + 19 Bend 1 2 6 85.25492 + 20 Bend 1 2 7 85.25493 + 21 Bend 1 3 5 85.25492 + 22 Bend 1 3 7 85.25492 + 23 Bend 1 4 5 85.25492 + 24 Bend 1 4 6 85.25492 + 25 Bend 1 5 3 47.37254 + 26 Bend 1 5 4 47.37254 + 27 Bend 1 5 6 60.00000 + 28 Bend 1 5 7 60.00000 + 29 Bend 1 5 8 93.29188 + 30 Bend 1 6 2 47.37254 + 31 Bend 1 6 4 47.37254 + 32 Bend 1 6 5 60.00000 + 33 Bend 1 6 7 60.00000 + 34 Bend 1 6 8 93.29188 + 35 Bend 1 7 2 47.37253 + 36 Bend 1 7 3 47.37254 + 37 Bend 1 7 5 60.00000 + 38 Bend 1 7 6 60.00000 + 39 Bend 1 7 8 93.29188 + 40 Bend 2 1 3 94.55553 + 41 Bend 2 1 4 94.55553 + 42 Bend 2 1 5 93.29189 + 43 Bend 2 1 6 47.37254 + 44 Bend 2 1 7 47.37254 + 45 Bend 2 6 4 94.55552 + 46 Bend 2 6 5 93.29188 + 47 Bend 2 6 7 47.37254 + 48 Bend 2 6 8 94.55553 + 49 Bend 2 7 3 94.55552 + 50 Bend 2 7 5 93.29188 + 51 Bend 2 7 6 47.37254 + 52 Bend 2 7 8 94.55552 + 53 Bend 3 1 4 94.55553 + 54 Bend 3 1 5 47.37254 + 55 Bend 3 1 6 93.29189 + 56 Bend 3 1 7 47.37254 + 57 Bend 3 5 4 94.55552 + 58 Bend 3 5 6 93.29189 + 59 Bend 3 5 7 47.37254 + 60 Bend 3 5 8 94.55553 + 61 Bend 3 7 5 47.37254 + 62 Bend 3 7 6 93.29188 + 63 Bend 3 7 8 94.55552 + 64 Bend 4 1 5 47.37254 + 65 Bend 4 1 6 47.37254 + 66 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1 3 7 2 -4.66566 + 104 Torsion 1 3 7 5 85.61820 + 105 Torsion 1 3 7 6 42.80910 + 106 Torsion 1 3 7 8 90.28385 + 107 Torsion 1 4 5 3 -4.66566 + 108 Torsion 1 4 5 6 85.61820 + 109 Torsion 1 4 5 7 42.80910 + 110 Torsion 1 4 5 8 90.28385 + 111 Torsion 1 4 6 2 4.66566 + 112 Torsion 1 4 6 5 -85.61820 + 113 Torsion 1 4 6 7 -42.80910 + 114 Torsion 1 4 6 8 -90.28385 + 115 Torsion 1 5 3 7 85.61820 + 116 Torsion 1 5 4 6 -85.61820 + 117 Torsion 1 5 6 2 -35.26439 + 118 Torsion 1 5 6 4 57.89911 + 119 Torsion 1 5 6 7 -70.52878 + 120 Torsion 1 5 6 8 -128.42789 + 121 Torsion 1 5 7 2 35.26439 + 122 Torsion 1 5 7 3 -57.89911 + 123 Torsion 1 5 7 6 70.52878 + 124 Torsion 1 5 7 8 128.42789 + 125 Torsion 1 5 8 6 42.80910 + 126 Torsion 1 5 8 7 -42.80910 + 127 Torsion 1 6 2 7 -85.61820 + 128 Torsion 1 6 4 5 85.61820 + 129 Torsion 1 6 5 3 35.26439 + 130 Torsion 1 6 5 4 -57.89911 + 131 Torsion 1 6 5 7 70.52878 + 132 Torsion 1 6 5 8 128.42789 + 133 Torsion 1 6 7 2 57.89911 + 134 Torsion 1 6 7 3 -35.26439 + 135 Torsion 1 6 7 5 -70.52878 + 136 Torsion 1 6 7 8 -128.42789 + 137 Torsion 1 6 8 5 -42.80910 + 138 Torsion 1 6 8 7 42.80910 + 139 Torsion 1 7 2 6 85.61820 + 140 Torsion 1 7 3 5 -85.61820 + 141 Torsion 1 7 5 3 57.89911 + 142 Torsion 1 7 5 4 -35.26439 + 143 Torsion 1 7 5 6 -70.52878 + 144 Torsion 1 7 5 8 -128.42789 + 145 Torsion 1 7 6 2 -57.89911 + 146 Torsion 1 7 6 4 35.26439 + 147 Torsion 1 7 6 5 70.52878 + 148 Torsion 1 7 6 8 128.42789 + 149 Torsion 1 7 8 5 42.80910 + 150 Torsion 1 7 8 6 -42.80910 + 151 Torsion 2 1 3 5 90.28386 + 152 Torsion 2 1 3 7 4.66566 + 153 Torsion 2 1 4 5 -90.28385 + 154 Torsion 2 1 4 6 -4.66566 + 155 Torsion 2 1 5 3 -93.16350 + 156 Torsion 2 1 5 4 93.16350 + 157 Torsion 2 1 5 6 35.26439 + 158 Torsion 2 1 5 7 -35.26439 + 159 Torsion 2 1 5 8 0.00000 + 160 Torsion 2 1 6 4 173.67300 + 161 Torsion 2 1 6 5 -128.42789 + 162 Torsion 2 1 6 7 -57.89911 + 163 Torsion 2 1 6 8 -93.16350 + 164 Torsion 2 1 7 3 -173.67300 + 165 Torsion 2 1 7 5 128.42789 + 166 Torsion 2 1 7 6 57.89911 + 167 Torsion 2 1 7 8 93.16350 + 168 Torsion 2 6 1 3 93.16350 + 169 Torsion 2 6 1 4 -173.67300 + 170 Torsion 2 6 1 5 128.42789 + 171 Torsion 2 6 1 7 57.89911 + 172 Torsion 2 6 4 5 90.28385 + 173 Torsion 2 6 5 3 0.00000 + 174 Torsion 2 6 5 4 -93.16350 + 175 Torsion 2 6 5 7 35.26439 + 176 Torsion 2 6 5 8 93.16350 + 177 Torsion 2 6 7 3 -93.16350 + 178 Torsion 2 6 7 5 -128.42789 + 179 Torsion 2 6 7 8 173.67300 + 180 Torsion 2 6 8 5 -90.28385 + 181 Torsion 2 6 8 7 -4.66565 + 182 Torsion 2 7 1 3 173.67300 + 183 Torsion 2 7 1 4 -93.16350 + 184 Torsion 2 7 1 5 -128.42789 + 185 Torsion 2 7 1 6 -57.89911 + 186 Torsion 2 7 3 5 -90.28385 + 187 Torsion 2 7 5 3 93.16350 + 188 Torsion 2 7 5 4 0.00000 + 189 Torsion 2 7 5 6 -35.26439 + 190 Torsion 2 7 5 8 -93.16350 + 191 Torsion 2 7 6 4 93.16349 + 192 Torsion 2 7 6 5 128.42789 + 193 Torsion 2 7 6 8 -173.67300 + 194 Torsion 2 7 8 5 90.28385 + 195 Torsion 2 7 8 6 4.66565 + 196 Torsion 3 1 2 6 -90.28386 + 197 Torsion 3 1 2 7 -4.66566 + 198 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0.00000 + 230 Torsion 3 7 6 5 35.26439 + 231 Torsion 3 7 6 8 93.16350 + 232 Torsion 3 7 8 5 -4.66565 + 233 Torsion 3 7 8 6 -90.28385 + 234 Torsion 4 1 2 6 4.66566 + 235 Torsion 4 1 2 7 90.28386 + 236 Torsion 4 1 3 5 -4.66566 + 237 Torsion 4 1 3 7 -90.28386 + 238 Torsion 4 1 5 6 -57.89911 + 239 Torsion 4 1 5 7 -128.42789 + 240 Torsion 4 1 5 8 -93.16350 + 241 Torsion 4 1 6 5 57.89911 + 242 Torsion 4 1 6 7 128.42789 + 243 Torsion 4 1 6 8 93.16350 + 244 Torsion 4 1 7 5 35.26439 + 245 Torsion 4 1 7 6 -35.26439 + 246 Torsion 4 1 7 8 0.00000 + 247 Torsion 4 5 1 6 57.89911 + 248 Torsion 4 5 1 7 128.42789 + 249 Torsion 4 5 3 7 90.28386 + 250 Torsion 4 5 6 7 -128.42789 + 251 Torsion 4 5 6 8 173.67300 + 252 Torsion 4 5 7 6 35.26439 + 253 Torsion 4 5 7 8 93.16350 + 254 Torsion 4 5 8 6 -4.66565 + 255 Torsion 4 5 8 7 -90.28385 + 256 Torsion 4 6 1 5 -57.89911 + 257 Torsion 4 6 1 7 -128.42789 + 258 Torsion 4 6 2 7 -90.28386 + 259 Torsion 4 6 5 7 128.42789 + 260 Torsion 4 6 5 8 -173.67300 + 261 Torsion 4 6 7 5 -35.26439 + 262 Torsion 4 6 7 8 -93.16350 + 263 Torsion 4 6 8 5 4.66565 + 264 Torsion 4 6 8 7 90.28385 + 265 Torsion 5 1 2 6 -42.80910 + 266 Torsion 5 1 2 7 42.80910 + 267 Torsion 5 1 3 7 -85.61820 + 268 Torsion 5 1 4 6 85.61820 + 269 Torsion 5 1 6 7 70.52878 + 270 Torsion 5 1 6 8 35.26439 + 271 Torsion 5 1 7 6 -70.52878 + 272 Torsion 5 1 7 8 -35.26439 + 273 Torsion 5 3 1 6 42.80910 + 274 Torsion 5 3 1 7 85.61820 + 275 Torsion 5 3 7 6 -42.80910 + 276 Torsion 5 3 7 8 4.66565 + 277 Torsion 5 4 1 6 -85.61820 + 278 Torsion 5 4 1 7 -42.80910 + 279 Torsion 5 4 6 7 42.80910 + 280 Torsion 5 4 6 8 -4.66565 + 281 Torsion 5 6 1 7 -70.52878 + 282 Torsion 5 6 2 7 -42.80910 + 283 Torsion 5 6 7 8 -57.89911 + 284 Torsion 5 6 8 7 85.61820 + 285 Torsion 5 7 1 6 70.52878 + 286 Torsion 5 7 2 6 42.80910 + 287 Torsion 5 7 6 8 57.89911 + 288 Torsion 5 7 8 6 -85.61820 + 289 Torsion 5 8 6 7 -85.61820 + 290 Torsion 5 8 7 6 85.61820 + 291 Torsion 6 1 2 7 85.61820 + 292 Torsion 6 1 3 7 -42.80910 + 293 Torsion 6 1 5 7 -70.52878 + 294 Torsion 6 1 5 8 -35.26439 + 295 Torsion 6 1 7 8 35.26439 + 296 Torsion 6 2 1 7 -85.61820 + 297 Torsion 6 2 7 8 -4.66565 + 298 Torsion 6 4 1 7 42.80910 + 299 Torsion 6 4 5 7 -42.80910 + 300 Torsion 6 4 5 8 4.66565 + 301 Torsion 6 5 1 7 70.52878 + 302 Torsion 6 5 3 7 42.80910 + 303 Torsion 6 5 7 8 57.89911 + 304 Torsion 6 5 8 7 -85.61820 + 305 Torsion 6 7 5 8 -57.89911 + 306 Torsion 6 8 5 7 85.61820 + 307 Torsion 7 1 5 8 35.26439 + 308 Torsion 7 1 6 8 -35.26439 + 309 Torsion 7 2 6 8 4.66565 + 310 Torsion 7 3 5 8 -4.66565 + 311 Torsion 7 5 6 8 -57.89911 + 312 Torsion 7 6 5 8 57.89911 + XYZ format geometry ------------------- @@ -217,10 +544,6 @@ 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) @@ -240,6 +563,7 @@ task dft frequencies numerical ---------------------------- + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -256,7 +580,7 @@ task dft frequencies numerical initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F - source of zmatrix = + source of zmatrix = autoz ------------------- @@ -264,7 +588,76 @@ task dft frequencies numerical ------------------- + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 94 95 + 96 97 98 99 100 + 101 102 103 104 105 + 106 107 108 109 110 + 111 112 113 114 115 + 116 117 118 119 120 + 121 122 123 124 125 + 126 127 128 129 130 + 131 132 133 134 135 + 136 137 138 139 140 + 141 142 143 144 145 + 146 147 148 149 150 + 151 152 153 154 155 + 156 157 158 159 160 + 161 162 163 164 165 + 166 167 168 169 170 + 171 172 173 174 175 + 176 177 178 179 180 + 181 182 183 184 185 + 186 187 188 189 190 + 191 192 193 194 195 + 196 197 198 199 200 + 201 202 203 204 205 + 206 207 208 209 210 + 211 212 213 214 215 + 216 217 218 219 220 + 221 222 223 224 225 + 226 227 228 229 230 + 231 232 233 234 235 + 236 237 238 239 240 + 241 242 243 244 245 + 246 247 248 249 250 + 251 252 253 254 255 + 256 257 258 259 260 + 261 262 263 264 265 + 266 267 268 269 270 + 271 272 273 274 275 + 276 277 278 279 280 + 281 282 283 284 285 + 286 287 288 289 290 + 291 292 293 294 295 + 296 297 298 299 300 + 301 302 303 304 305 + 306 307 308 309 310 + 311 312 + + Variables with the same non-blank name are constrained to be equal + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 @@ -399,9 +792,9 @@ 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 -------------- @@ -426,7 +819,7 @@ 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. @@ -438,11 +831,11 @@ 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 @@ -459,924 +852,1645 @@ task dft frequencies numerical HOMO = -0.380570 LUMO = -0.044914 - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 +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.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000129732132 + Grid integrated density: 16.000129731894 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.1362345625 -5.55D+01 2.59D-02 7.35D-01 3.6 - Grid integrated density: 16.000101173791 + d= 0,ls=0.0,diis 1 -30.1512102632 -5.55D+01 2.32D-01 7.67D-01 1.4 + d= 0,ls=0.0,diis 2 -26.2735283027 3.88D+00 2.30D-01 4.44D+00 1.7 + Grid integrated density: 16.000161722396 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.1264108882 9.82D-03 1.93D-02 3.54D-01 6.8 - Grid integrated density: 16.000153975974 + d= 0,ls=0.0,diis 3 -30.2605194407 -3.99D+00 1.42D+00 1.80D-01 2.0 + Grid integrated density: 16.000086843570 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2136967563 -8.73D-02 6.35D-03 6.27D-02 10.0 - Grid integrated density: 16.000128098978 + d= 0,ls=0.0,diis 4 -28.6021543496 1.66D+00 8.95D-01 3.22D+00 2.3 + Grid integrated density: 16.000125084885 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2337982383 -2.01D-02 5.86D-03 1.35D-03 13.2 - Grid integrated density: 16.000130538508 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2340139580 -2.16D-04 5.18D-04 1.44D-04 16.4 - Grid integrated density: 16.000129391186 + d= 0,ls=0.0,diis 5 -29.7185208439 -1.12D+00 2.86D-02 2.29D+00 2.6 + Grid integrated density: 16.000123291129 Requested integration accuracy: 0.10E-05 Resetting Diis - d= 0,ls=0.0,diis 6 -30.2340303341 -1.64D-05 3.45D-04 2.70D-05 19.6 - Grid integrated density: 16.000130004939 + d= 0,ls=0.0,diis 6 -29.6902140106 2.83D-02 1.49D-02 2.34D+00 2.9 + Grid integrated density: 16.000122695442 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -30.2340349599 -4.63D-06 1.04D-04 8.89D-07 22.8 - Grid integrated density: 16.000129942574 + d= 0,ls=0.0,diis 7 -29.2650408314 4.25D-01 5.95D-01 2.16D+00 3.2 + Grid integrated density: 16.000220147077 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -30.2340350395 -7.96D-08 5.27D-05 1.68D-07 26.1 - Grid integrated density: 16.000129980431 + d= 0,ls=0.0,diis 8 -29.8007179052 -5.36D-01 1.20D-02 1.44D+00 3.5 + Grid integrated density: 16.000118539072 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 9 -30.2340350634 -2.39D-08 1.22D-05 5.75D-09 29.3 - Grid integrated density: 16.000129968890 + d= 0,ls=0.0,diis 9 -30.2257552364 -4.25D-01 3.04D-02 3.36D-02 3.8 + Grid integrated density: 16.000133928901 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 10 -30.2340350642 -8.87D-10 2.00D-06 5.79D-10 32.5 + d= 0,ls=0.0,diis 10 -30.2329429798 -7.19D-03 1.11D-02 4.61D-03 4.1 + Grid integrated density: 16.000127626311 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 11 -30.2341044220 -1.16D-03 1.06D-03 3.80D-04 4.4 + Grid integrated density: 16.000130097490 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 12 -30.2341721157 -6.77D-05 9.15D-04 3.72D-05 4.8 + Grid integrated density: 16.000129918396 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 13 -30.2341770841 -4.97D-06 3.57D-04 1.45D-06 5.1 + Grid integrated density: 16.000130029365 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 14 -30.2341776773 -5.93D-07 1.13D-04 4.75D-08 5.4 + Grid integrated density: 16.000130027518 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 15 -30.2341776955 -1.82D-08 1.57D-05 3.91D-09 5.7 + Grid integrated density: 16.000130024619 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 16 -30.2341776965 -1.02D-09 3.01D-06 1.81D-10 6.0 - Total DFT energy = -30.234035064246 - One electron energy = -92.259265760043 - Coulomb energy = 43.197471253433 - Exchange-Corr. energy = -6.495718878122 + Total DFT energy = -30.234177696501 + One electron energy = -92.251305945040 + Coulomb energy = 43.188838739216 + Exchange-Corr. energy = -6.495188811163 Nuclear repulsion energy = 25.323478320486 - Numeric. integr. density = 16.000129968890 + Numeric. integr. density = 16.000130024619 - Total iterative time = 32.1s + Total iterative time = 4.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.597054D+00 - MO Center= 5.2D-07, -1.6D-06, -3.3D-06, r^2= 2.4D+00 + Vector 1 Occ=2.000000D+00 E=-1.597580D+00 + MO Center= 6.6D-05, 5.8D-05, 4.9D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.291109 1 Li s 60 0.291108 5 Li s - 89 0.291108 6 Li s 118 0.291107 7 Li s - 2 0.217374 1 Li s 61 0.217374 5 Li s - 90 0.217374 6 Li s 119 0.217374 7 Li s + 1 0.291083 1 Li s 60 0.291125 5 Li s + 89 0.291121 6 Li s 118 0.291119 7 Li s + 2 0.217331 1 Li s 61 0.217362 5 Li s + 90 0.217359 6 Li s 119 0.217357 7 Li s + 6 0.055894 1 Li s 65 0.055900 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.594283D+00 - MO Center= 1.5D-01, 1.4D-01, -8.5D-01, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-1.594810D+00 + MO Center= 7.8D-01, 3.5D-01, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.445014 5 Li s 1 -0.377342 1 Li s - 61 0.324736 5 Li s 2 -0.275354 1 Li s - 73 0.242028 5 Li s 14 -0.205254 1 Li s + 60 0.470723 5 Li s 61 0.343410 5 Li s + 89 -0.321230 6 Li s 73 0.256212 5 Li s + 90 -0.234349 6 Li s 102 -0.174835 6 Li s + 118 -0.135214 7 Li s 119 -0.098644 7 Li s + 69 0.094349 5 Li s 131 -0.073587 7 Li s - Vector 3 Occ=2.000000D+00 E=-1.594283D+00 - MO Center= 3.3D-01, -6.0D-01, 1.4D-01, r^2= 1.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.594810D+00 + MO Center= -1.7D-01, 2.3D-01, 8.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.436725 6 Li s 90 0.318687 6 Li s - 1 -0.314037 1 Li s 102 0.237509 6 Li s - 2 -0.229159 1 Li s 60 -0.213599 5 Li s - 14 -0.170806 1 Li s 61 -0.155867 5 Li s + 118 0.452772 7 Li s 89 -0.354485 6 Li s + 119 0.330314 7 Li s 90 -0.258610 6 Li s + 131 0.246400 7 Li s 102 -0.192920 6 Li s + 60 -0.111449 5 Li s 127 0.090742 7 Li s + 61 -0.081306 5 Li s 98 -0.071046 6 Li s - Vector 4 Occ=2.000000D+00 E=-1.594283D+00 - MO Center= -4.7D-01, 4.6D-01, 7.2D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.594810D+00 + MO Center= -6.1D-01, -5.8D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.498850 7 Li s 119 0.364021 7 Li s - 131 0.271260 7 Li s 89 -0.253375 6 Li s - 90 -0.184893 6 Li s + 1 0.507032 1 Li s 2 0.369899 1 Li s + 14 0.276023 1 Li s 118 -0.184805 7 Li s + 89 -0.169082 6 Li s 60 -0.153078 5 Li s + 119 -0.134822 7 Li s 90 -0.123351 6 Li s + 61 -0.111676 5 Li s 10 0.101635 1 Li s - Vector 5 Occ=2.000000D+00 E=-2.018028D-01 - MO Center= -1.4D-08, -9.7D-08, -1.3D-07, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-2.023622D-01 + MO Center= 3.4D-06, 3.1D-06, 2.8D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.199855 1 Li s 65 0.199857 5 Li s - 94 0.199858 6 Li s 123 0.199858 7 Li s + 6 0.201531 1 Li s 65 0.201534 5 Li s + 94 0.201534 6 Li s 123 0.201535 7 Li s + 32 0.133156 2 H s 42 0.133157 3 H s + 52 0.133158 4 H s 149 0.133156 8 H s + 31 0.127154 2 H s 41 0.127154 3 H s - Vector 6 Occ=2.000000D+00 E=-1.391915D-01 - MO Center= 5.4D-01, -5.0D-01, -6.2D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-1.397445D-01 + MO Center= 5.8D-01, 5.6D-01, 5.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.404321 7 Li s 131 0.366236 7 Li s - 52 0.333091 4 H s 51 0.242106 4 H s - 98 -0.165507 6 Li s 50 0.156302 4 H s + 14 0.518290 1 Li s 10 0.512330 1 Li s + 149 0.341695 8 H s 148 0.242321 8 H s + 131 -0.181980 7 Li s 127 -0.180154 7 Li s + 102 -0.173902 6 Li s 98 -0.171863 6 Li s + 73 -0.162407 5 Li s 69 -0.160255 5 Li s - Vector 7 Occ=2.000000D+00 E=-1.391915D-01 - MO Center= -6.4D-01, 3.8D-01, -2.0D-01, r^2= 3.6D+00 + Vector 7 Occ=2.000000D+00 E=-1.397442D-01 + MO Center= 1.5D-01, -1.9D-01, -8.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.366825 6 Li s 102 0.332732 6 Li s - 42 0.302126 3 H s 69 -0.243054 5 Li s - 41 0.219597 3 H s 73 -0.220322 5 Li s - 32 -0.200202 2 H s 10 -0.158057 1 Li s + 131 0.455925 7 Li s 127 0.452769 7 Li s + 102 -0.371847 6 Li s 98 -0.369063 6 Li s + 52 0.302264 4 H s 42 -0.246349 3 H s + 51 0.214369 4 H s 41 -0.174711 3 H s + 50 0.138802 4 H s 123 -0.135310 7 Li s - Vector 8 Occ=2.000000D+00 E=-1.391915D-01 - MO Center= 9.9D-02, 1.2D-01, 8.2D-01, r^2= 3.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.397442D-01 + MO Center= -7.2D-01, -3.8D-01, 2.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.350432 1 Li s 14 0.318801 1 Li s - 69 -0.306935 5 Li s 149 0.288466 8 H s - 73 -0.278821 5 Li s 32 -0.252735 2 H s - 148 0.209661 8 H s 31 -0.183695 2 H s + 73 0.482211 5 Li s 69 0.477943 5 Li s + 32 0.318939 2 H s 102 -0.313398 6 Li s + 98 -0.310680 6 Li s 31 0.226190 2 H s + 42 -0.207334 3 H s 131 -0.158367 7 Li s + 127 -0.157135 7 Li s 30 0.146456 2 H s - Vector 9 Occ=0.000000D+00 E=-4.116096D-02 - MO Center= 1.1D-05, 2.0D-05, 2.7D-05, r^2= 2.7D+01 + Vector 9 Occ=0.000000D+00 E=-5.180902D-02 + MO Center= -2.4D-05, -8.7D-05, -1.4D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.398942 2 H s 43 0.398948 3 H s - 53 0.398956 4 H s 150 0.398927 8 H s - 10 -0.333121 1 Li s 69 -0.333529 5 Li s - 98 -0.333681 6 Li s 127 -0.333866 7 Li s - 131 -0.173152 7 Li s 102 -0.171957 6 Li s + 33 -0.269368 2 H s 43 -0.269368 3 H s + 53 -0.269366 4 H s 150 -0.269380 8 H s + 98 0.256439 6 Li s 127 0.257001 7 Li s + 10 0.254732 1 Li s 69 0.255978 5 Li s + 6 0.214953 1 Li s 65 0.214963 5 Li s - Vector 10 Occ=0.000000D+00 E=-2.988063D-02 - MO Center= -5.4D-01, 6.8D-01, 1.4D+00, r^2= 2.8D+01 + Vector 10 Occ=0.000000D+00 E=-4.223821D-02 + MO Center= -9.4D-01, -1.1D+00, -1.4D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.248686 7 Li s 102 -4.662142 6 Li s - 127 -2.366414 7 Li s 73 -1.984198 5 Li s - 98 1.522238 6 Li s 128 -0.757589 7 Li px - 129 0.710436 7 Li py 69 0.647876 5 Li s - 132 0.622388 7 Li px 130 0.619185 7 Li pz + 10 5.219596 1 Li s 14 -4.599702 1 Li s + 69 -2.487126 5 Li s 73 2.190901 5 Li s + 98 -1.598074 6 Li s 102 1.410269 6 Li s + 11 1.383270 1 Li px 12 1.343674 1 Li py + 13 1.267779 1 Li pz 127 -1.134136 7 Li s - Vector 11 Occ=0.000000D+00 E=-2.988054D-02 - MO Center= 1.4D+00, 3.0D-01, -2.0D-01, r^2= 2.8D+01 + Vector 11 Occ=0.000000D+00 E=-4.223742D-02 + MO Center= 1.6D+00, 2.6D-01, -1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.632945 5 Li s 102 -5.588581 6 Li s - 69 -2.163976 5 Li s 98 1.823672 6 Li s - 131 -1.722375 7 Li s 72 -0.734656 5 Li pz - 14 0.678018 1 Li s 101 -0.658265 6 Li pz - 71 0.652808 5 Li py 76 0.608101 5 Li pz + 69 4.465192 5 Li s 73 -3.940959 5 Li s + 98 -3.927104 6 Li s 102 3.465255 6 Li s + 72 1.322926 5 Li pz 101 1.216249 6 Li pz + 127 -1.202099 7 Li s 71 -1.163650 5 Li py + 100 -1.056935 6 Li py 131 1.060204 7 Li s - Vector 12 Occ=0.000000D+00 E=-2.988032D-02 - MO Center= -8.8D-01, -9.9D-01, -1.2D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.223698D-02 + MO Center= -6.5D-01, 8.0D-01, 1.6D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.633997 1 Li s 73 -3.328330 5 Li s - 10 -2.488057 1 Li s 102 -2.452226 6 Li s - 131 -1.853422 7 Li s 69 1.085148 5 Li s - 98 0.798611 6 Li s 11 -0.754951 1 Li px - 12 -0.734714 1 Li py 13 -0.704821 1 Li pz + 127 5.019459 7 Li s 131 -4.433155 7 Li s + 98 -3.155431 6 Li s 102 2.785887 6 Li s + 128 1.379312 7 Li px 69 -1.346926 5 Li s + 129 -1.308503 7 Li py 73 1.189073 5 Li s + 130 -1.154143 7 Li pz 99 1.009830 6 Li px - Vector 13 Occ=0.000000D+00 E=-1.111507D-02 - MO Center= 3.0D-04, 7.8D-04, 3.5D-03, r^2= 4.2D+01 + Vector 13 Occ=0.000000D+00 E=-2.158417D-02 + MO Center= 8.0D-01, 8.9D-01, 1.1D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.625830 6 Li pz 134 -0.625693 7 Li pz - 17 0.621373 1 Li pz 76 0.620377 5 Li pz - 75 0.363298 5 Li py 16 -0.360953 1 Li py - 104 -0.359978 6 Li py 133 0.361487 7 Li py - 130 -0.337365 7 Li pz 13 0.335661 1 Li pz + 10 2.061814 1 Li s 150 -1.840862 8 H s + 14 0.980607 1 Li s 69 -0.937821 5 Li s + 33 0.837030 2 H s 128 0.785269 7 Li px + 100 0.774842 6 Li py 72 0.756572 5 Li pz + 98 -0.643583 6 Li s 43 0.573993 3 H s - Vector 14 Occ=0.000000D+00 E=-1.111507D-02 - MO Center= 6.5D-04, 1.6D-03, 2.0D-05, r^2= 4.2D+01 + Vector 14 Occ=0.000000D+00 E=-2.158361D-02 + MO Center= -1.3D+00, -2.0D-01, 1.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.568752 1 Li px 74 -0.568803 5 Li px - 103 -0.569125 6 Li px 132 0.567499 7 Li px - 133 0.512736 7 Li py 16 -0.509620 1 Li py - 75 0.512137 5 Li py 104 -0.509806 6 Li py - 11 0.306792 1 Li px 70 -0.307128 5 Li px + 69 1.756243 5 Li s 33 -1.573800 2 H s + 98 -1.557344 6 Li s 43 1.395710 3 H s + 73 0.781043 5 Li s 13 0.709432 1 Li pz + 102 -0.689719 6 Li s 129 -0.670810 7 Li py + 130 0.643118 7 Li pz 12 -0.604251 1 Li py - Vector 15 Occ=0.000000D+00 E=-1.087886D-02 - MO Center= 9.0D-01, 1.0D+00, 1.4D+00, r^2= 4.2D+01 + Vector 15 Occ=0.000000D+00 E=-2.158331D-02 + MO Center= 5.4D-01, -6.9D-01, -1.3D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.186323 1 Li s 73 -3.927926 5 Li s - 102 -2.514914 6 Li s 10 2.028883 1 Li s - 131 -1.743371 7 Li s 69 -0.973455 5 Li s - 150 -0.963064 8 H s 132 0.668112 7 Li px - 98 -0.622309 6 Li s 104 0.613464 6 Li py + 127 1.969364 7 Li s 53 -1.768446 4 H s + 98 -1.205295 6 Li s 43 1.082649 3 H s + 131 0.839853 7 Li s 11 0.770860 1 Li px + 71 -0.746499 5 Li py 101 -0.708399 6 Li pz + 69 -0.581939 5 Li s 33 0.522626 2 H s - Vector 16 Occ=0.000000D+00 E=-1.087821D-02 - MO Center= -1.5D+00, -2.4D-01, 1.5D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-1.999737D-02 + MO Center= -7.0D-06, -4.3D-04, -6.2D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.928464 5 Li s 102 -6.124746 6 Li s - 131 -1.853315 7 Li s 69 1.727187 5 Li s - 98 -1.526767 6 Li s 14 1.049649 1 Li s - 33 -0.822393 2 H s 17 0.746556 1 Li pz - 43 0.726719 3 H s 134 0.724407 7 Li pz + 17 -0.490688 1 Li pz 105 0.492761 6 Li pz + 134 0.492156 7 Li pz 76 -0.489404 5 Li pz + 16 0.486507 1 Li py 75 -0.488635 5 Li py + 104 0.485550 6 Li py 133 -0.487017 7 Li py + 13 -0.360624 1 Li pz 72 -0.360225 5 Li pz - Vector 17 Occ=0.000000D+00 E=-1.087784D-02 - MO Center= 6.4D-01, -7.8D-01, -1.5D+00, r^2= 4.2D+01 + Vector 17 Occ=0.000000D+00 E=-1.999731D-02 + MO Center= -2.4D-04, -1.5D-04, -2.5D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.777581 7 Li s 102 -4.855472 6 Li s - 73 -2.085156 5 Li s 127 1.944874 7 Li s - 98 -1.214717 6 Li s 53 -0.927375 4 H s - 14 -0.837013 1 Li s 15 0.699260 1 Li px - 74 0.618480 5 Li px 75 -0.612434 5 Li py + 15 0.565157 1 Li px 74 -0.565427 5 Li px + 103 -0.564867 6 Li px 132 0.563537 7 Li px + 11 0.414848 1 Li px 70 -0.414839 5 Li px + 99 -0.414674 6 Li px 128 0.414309 7 Li px + 133 0.287443 7 Li py 16 -0.285234 1 Li py - Vector 18 Occ=0.000000D+00 E= 1.473695D-03 - MO Center= 1.7D-04, 1.7D-04, 1.8D-04, r^2= 5.9D+01 + Vector 18 Occ=0.000000D+00 E=-2.824328D-03 + MO Center= 4.3D-06, 3.1D-05, 3.5D-05, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.490529 1 Li s 73 0.486556 5 Li s - 102 0.486703 6 Li s 131 0.486898 7 Li s - 33 -0.460761 2 H s 43 -0.460758 3 H s - 53 -0.460755 4 H s 150 -0.460777 8 H s - 11 0.354450 1 Li px 12 0.354470 1 Li py + 33 2.040288 2 H s 43 2.040307 3 H s + 53 2.040332 4 H s 150 2.040223 8 H s + 11 -1.050546 1 Li px 12 -1.051094 1 Li py + 13 -1.051264 1 Li pz 70 1.048413 5 Li px + 71 1.048077 5 Li py 72 -1.049745 5 Li pz - Vector 19 Occ=0.000000D+00 E= 9.911606D-03 - MO Center= -1.2D+00, -1.5D+00, -3.0D+00, r^2= 7.2D+01 + Vector 19 Occ=0.000000D+00 E= 6.182280D-04 + MO Center= 3.5D-02, -4.9D-02, -4.0D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 66.642821 1 Li s 73 -42.230148 5 Li s - 102 -17.868104 6 Li s 15 7.383217 1 Li px - 16 7.250200 1 Li py 17 6.639094 1 Li pz - 131 -6.543285 7 Li s 74 5.492431 5 Li px - 75 5.026882 5 Li py 103 3.566840 6 Li px + 76 -4.935577 5 Li pz 17 4.884885 1 Li pz + 104 3.223089 6 Li py 16 -3.172917 1 Li py + 133 2.703080 7 Li py 75 -2.652734 5 Li py + 103 2.182683 6 Li px 74 -2.144907 5 Li px + 72 -2.101895 5 Li pz 13 2.090033 1 Li pz - Vector 20 Occ=0.000000D+00 E= 9.913824D-03 - MO Center= 2.7D+00, -2.2D-01, 2.8D-02, r^2= 7.7D+01 + Vector 20 Occ=0.000000D+00 E= 6.183154D-04 + MO Center= -3.8D-01, -2.1D-01, 1.9D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -55.661750 6 Li s 73 53.719034 5 Li s - 14 17.712619 1 Li s 131 -15.768998 7 Li s - 76 7.173149 5 Li pz 105 6.919629 6 Li pz - 104 -6.176424 6 Li py 75 -5.598723 5 Li py - 103 4.673140 6 Li px 74 -4.381649 5 Li px + 132 -4.731815 7 Li px 15 4.654574 1 Li px + 104 3.769297 6 Li py 16 -3.742247 1 Li py + 105 3.347297 6 Li pz 134 -3.347490 7 Li pz + 128 -2.015152 7 Li px 11 1.997164 1 Li px + 12 -1.599684 1 Li py 100 1.605653 6 Li py - Vector 21 Occ=0.000000D+00 E= 9.915570D-03 - MO Center= -1.6D+00, 1.6D+00, 2.8D+00, r^2= 7.2D+01 + Vector 21 Occ=0.000000D+00 E= 6.184986D-04 + MO Center= 3.5D-01, 2.7D-01, 2.2D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 67.863503 7 Li s 102 -38.576110 6 Li s - 73 -15.565198 5 Li s 14 -13.723178 1 Li s - 132 7.814852 7 Li px 133 -7.414471 7 Li py - 134 -6.439837 7 Li pz 104 -5.173844 6 Li py - 103 5.122965 6 Li px 74 3.043766 5 Li px + 74 4.484658 5 Li px 103 -4.495958 6 Li px + 75 -3.994387 5 Li py 133 4.013253 7 Li py + 105 3.545441 6 Li pz 134 -3.550733 7 Li pz + 70 1.918172 5 Li px 99 -1.920833 6 Li px + 71 -1.710162 5 Li py 129 1.714425 7 Li py - Vector 22 Occ=0.000000D+00 E= 1.013468D-02 - MO Center= 3.3D-01, 2.5D-01, 1.8D-01, r^2= 6.5D+01 + Vector 22 Occ=0.000000D+00 E= 4.726863D-03 + MO Center= -3.6D-03, -9.0D-03, -1.3D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 6.174981 5 Li px 103 -6.144461 6 Li px - 75 -5.519718 5 Li py 133 5.421737 7 Li py - 105 4.330329 6 Li pz 134 -4.306026 7 Li pz - 104 -1.977854 6 Li py 16 1.879878 1 Li py - 132 1.227364 7 Li px 15 -1.196762 1 Li px + 33 4.022491 2 H s 43 4.023037 3 H s + 53 4.023692 4 H s 150 4.020961 8 H s + 10 -1.917126 1 Li s 69 -1.884344 5 Li s + 98 -1.872727 6 Li s 127 -1.858636 7 Li s + 11 -1.606631 1 Li px 12 -1.607361 1 Li py - Vector 23 Occ=0.000000D+00 E= 1.013524D-02 - MO Center= -4.8D-02, -3.1D-01, 2.2D-01, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E= 7.810130D-03 + MO Center= -1.7D+00, -1.9D+00, -2.5D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.553739 1 Li py 104 -6.184530 6 Li py - 105 -5.167652 6 Li pz 134 4.950484 7 Li pz - 15 -3.526054 1 Li px 132 3.270546 7 Li px - 17 -3.138443 1 Li pz 76 2.921489 5 Li pz - 102 2.763057 6 Li s 103 -1.918844 6 Li px + 14 56.978295 1 Li s 73 -27.002833 5 Li s + 102 -17.280884 6 Li s 131 -12.696292 7 Li s + 15 6.382955 1 Li px 16 6.227406 1 Li py + 17 5.900974 1 Li pz 74 3.805473 5 Li px + 75 3.653027 5 Li py 103 2.968155 6 Li px - Vector 24 Occ=0.000000D+00 E= 1.013547D-02 - MO Center= -2.2D-01, 2.1D-01, -2.0D-01, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E= 7.813528D-03 + MO Center= 2.8D+00, 5.1D-01, -3.2D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.947694 1 Li px 17 -5.951263 1 Li pz - 76 5.683761 5 Li pz 132 -5.421680 7 Li px - 75 4.046196 5 Li py 133 -3.904220 7 Li py - 73 -3.070729 5 Li s 74 2.639761 5 Li px - 134 -2.215504 7 Li pz 131 2.138561 7 Li s + 73 48.577639 5 Li s 102 -42.288217 6 Li s + 131 -13.484120 7 Li s 14 7.193929 1 Li s + 76 6.044271 5 Li pz 105 5.508195 6 Li pz + 75 -5.358804 5 Li py 104 -4.813861 6 Li py + 74 -4.395331 5 Li px 103 3.434597 6 Li px - Vector 25 Occ=0.000000D+00 E= 1.461041D-02 - MO Center= -9.9D-04, -2.0D-03, -2.9D-03, r^2= 6.5D+01 + Vector 25 Occ=0.000000D+00 E= 7.815361D-03 + MO Center= -1.1D+00, 1.4D+00, 2.8D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.931675 2 H s 43 2.931793 3 H s - 53 2.931938 4 H s 150 2.931219 8 H s - 11 -1.410203 1 Li px 12 -1.411162 1 Li py - 13 -1.412186 1 Li pz 17 -1.413875 1 Li pz - 15 -1.406036 1 Li px 16 -1.409803 1 Li py + 131 54.089335 7 Li s 102 -34.576582 6 Li s + 73 -14.308283 5 Li s 132 6.293115 7 Li px + 133 -5.992805 7 Li py 134 -5.318157 7 Li pz + 14 -5.203639 1 Li s 103 4.611773 6 Li px + 104 -4.306504 6 Li py 74 2.865992 5 Li px - Vector 26 Occ=0.000000D+00 E= 2.129243D-02 - MO Center= 7.2D-01, 8.2D-01, 1.1D+00, r^2= 7.5D+01 + Vector 26 Occ=0.000000D+00 E= 1.601135D-02 + MO Center= 8.2D-01, 9.3D-01, 1.2D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 148.657735 1 Li s 73 -70.372867 5 Li s - 102 -45.993172 6 Li s 131 -32.294344 7 Li s - 15 14.048166 1 Li px 16 13.495868 1 Li py - 17 12.522408 1 Li pz 10 9.131208 1 Li s - 74 9.087800 5 Li px 75 8.546220 5 Li py + 14 147.158184 1 Li s 73 -69.715899 5 Li s + 102 -45.516462 6 Li s 131 -31.927577 7 Li s + 10 14.527531 1 Li s 15 13.841601 1 Li px + 16 13.298499 1 Li py 17 12.330732 1 Li pz + 74 8.985811 5 Li px 75 8.442028 5 Li py - Vector 27 Occ=0.000000D+00 E= 2.132054D-02 - MO Center= -1.2D+00, -2.1D-01, 1.3D-01, r^2= 7.6D+01 + Vector 27 Occ=0.000000D+00 E= 1.605841D-02 + MO Center= -1.4D+00, -2.3D-01, 1.5D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 127.138726 5 Li s 102 -111.629128 6 Li s - 131 -33.814068 7 Li s 14 18.303299 1 Li s - 76 13.824655 5 Li pz 105 12.860469 6 Li pz - 75 -11.769703 5 Li py 104 -10.774359 6 Li py - 74 -8.670369 5 Li px 134 7.924665 7 Li pz + 73 125.679899 5 Li s 102 -110.412414 6 Li s + 131 -33.409075 7 Li s 14 18.140810 1 Li s + 76 13.639060 5 Li pz 105 12.682104 6 Li pz + 69 12.381668 5 Li s 75 -11.573621 5 Li py + 98 -10.878512 6 Li s 104 -10.618680 6 Li py - Vector 28 Occ=0.000000D+00 E= 2.133576D-02 - MO Center= 5.0D-01, -6.2D-01, -1.2D+00, r^2= 7.5D+01 + Vector 28 Occ=0.000000D+00 E= 1.608385D-02 + MO Center= 5.8D-01, -7.1D-01, -1.4D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 142.674945 7 Li s 102 -89.406321 6 Li s - 73 -38.415163 5 Li s 14 -14.852142 1 Li s - 132 14.109144 7 Li px 133 -13.184195 7 Li py - 134 -11.162051 7 Li pz 103 10.743477 6 Li px - 104 -9.801252 6 Li py 127 8.728990 7 Li s + 131 140.995043 7 Li s 102 -88.305591 6 Li s + 73 -37.975249 5 Li s 14 -14.713323 1 Li s + 127 13.875935 7 Li s 132 13.897322 7 Li px + 133 -12.964443 7 Li py 134 -10.947574 7 Li pz + 103 10.593015 6 Li px 104 -9.661338 6 Li py - Vector 29 Occ=0.000000D+00 E= 2.216287D-02 - MO Center= -1.1D-04, -1.1D-03, -8.6D-05, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E= 2.048188D-02 + MO Center= -1.3D-05, -4.2D-04, -5.8D-04, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.009339 1 Li py 104 1.011195 6 Li py - 75 -0.991118 5 Li py 133 -0.990818 7 Li py - 74 0.756285 5 Li px 132 -0.757682 7 Li px - 15 -0.750337 1 Li px 103 0.746684 6 Li px - 12 -0.544453 1 Li py 71 0.546809 5 Li py + 76 -0.930542 5 Li pz 16 0.924619 1 Li py + 17 -0.928843 1 Li pz 104 0.926216 6 Li py + 134 0.925619 7 Li pz 75 -0.920919 5 Li py + 105 0.924477 6 Li pz 133 -0.923209 7 Li py + 101 -0.513975 6 Li pz 12 -0.511263 1 Li py - Vector 30 Occ=0.000000D+00 E= 2.216287D-02 - MO Center= -4.1D-04, -1.4D-04, -1.8D-03, r^2= 5.2D+01 + Vector 30 Occ=0.000000D+00 E= 2.048209D-02 + MO Center= -2.4D-04, -1.3D-04, -3.0D-04, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.030768 5 Li pz 17 1.024282 1 Li pz - 105 -0.997993 6 Li pz 134 -0.996169 7 Li pz - 132 -0.730988 7 Li px 103 0.724016 6 Li px - 15 -0.720202 1 Li px 74 0.708064 5 Li px - 101 0.553725 6 Li pz 130 0.554196 7 Li pz + 15 1.068364 1 Li px 74 -1.067654 5 Li px + 103 -1.068267 6 Li px 132 1.070667 7 Li px + 11 -0.591814 1 Li px 70 0.591830 5 Li px + 99 0.591497 6 Li px 128 -0.590899 7 Li px + 16 -0.538915 1 Li py 75 0.537615 5 Li py - Vector 31 Occ=0.000000D+00 E= 3.830763D-02 - MO Center= -2.1D-01, -2.5D-01, -3.3D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.227123D-02 + MO Center= -7.8D-02, -9.9D-02, -1.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 142.776106 1 Li s 73 -67.784812 5 Li s - 102 -44.120020 6 Li s 131 -30.871292 7 Li s - 10 19.488450 1 Li s 15 14.667419 1 Li px - 16 14.272335 1 Li py 17 13.557539 1 Li pz - 69 -9.244446 5 Li s 74 8.754743 5 Li px + 14 135.821374 1 Li s 73 -64.394845 5 Li s + 102 -41.999385 6 Li s 131 -29.421760 7 Li s + 10 25.432796 1 Li s 15 13.961986 1 Li px + 16 13.611455 1 Li py 17 12.960064 1 Li pz + 69 -11.986860 5 Li s 74 8.305754 5 Li px - Vector 32 Occ=0.000000D+00 E= 3.834718D-02 - MO Center= 3.8D-01, 5.6D-02, -4.3D-02, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E= 3.233132D-02 + MO Center= 1.6D-01, 6.6D-03, -1.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 122.494920 5 Li s 102 -107.668384 6 Li s - 131 -32.651450 7 Li s 14 17.824895 1 Li s - 69 16.686307 5 Li s 98 -14.662130 6 Li s - 76 13.948037 5 Li pz 105 12.763626 6 Li pz - 75 -12.393795 5 Li py 104 -11.240196 6 Li py + 73 116.657446 5 Li s 102 -102.480773 6 Li s + 131 -31.025804 7 Li s 69 21.872641 5 Li s + 98 -19.071381 6 Li s 14 16.858756 1 Li s + 76 13.284914 5 Li pz 105 12.145104 6 Li pz + 75 -11.804718 5 Li py 104 -10.757015 6 Li py - Vector 33 Occ=0.000000D+00 E= 3.836888D-02 - MO Center= -1.6D-01, 1.9D-01, 3.7D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.235335D-02 + MO Center= -3.3D-02, 2.4D-02, -6.8D-03, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 137.843809 7 Li s 102 -86.339757 6 Li s - 73 -37.042065 5 Li s 127 18.752828 7 Li s - 132 14.645165 7 Li px 14 -14.461965 1 Li s - 133 -13.944690 7 Li py 134 -12.436555 7 Li pz - 98 -11.748873 6 Li s 103 10.570844 6 Li px + 102 6.133220 6 Li s 98 5.195664 6 Li s + 43 -4.951822 3 H s 33 -4.842623 2 H s + 150 -4.815367 8 H s 53 -4.752358 4 H s + 131 -4.656277 7 Li s 69 4.098605 5 Li s + 10 3.836709 1 Li s 127 3.177104 7 Li s - Vector 34 Occ=0.000000D+00 E= 4.130605D-02 - MO Center= -5.9D-04, -1.5D-03, -2.2D-03, r^2= 4.8D+01 + Vector 34 Occ=0.000000D+00 E= 3.236426D-02 + MO Center= -5.0D-02, 5.8D-02, 1.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.517525 2 H s 43 5.518586 3 H s - 53 5.519893 4 H s 150 5.514445 8 H s - 98 -4.318309 6 Li s 127 -4.324888 7 Li s - 10 -4.296143 1 Li s 69 -4.312976 5 Li s - 11 -2.031458 1 Li px 12 -2.029975 1 Li py + 131 131.231480 7 Li s 102 -82.046957 6 Li s + 73 -35.356251 5 Li s 127 24.692416 7 Li s + 98 -15.149914 6 Li s 132 13.944293 7 Li px + 14 -13.804448 1 Li s 133 -13.262871 7 Li py + 134 -11.849426 7 Li pz 103 10.082096 6 Li px - Vector 35 Occ=0.000000D+00 E= 4.422414D-02 - MO Center= 2.5D-01, 2.8D-01, 3.3D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E= 3.714694D-02 + MO Center= 1.8D-01, 3.0D-01, 3.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 7.076013 6 Li pz 134 -7.064020 7 Li pz - 75 -6.610807 5 Li py 133 6.582801 7 Li py - 74 6.226761 5 Li px 103 -6.209240 6 Li px - 101 -3.233055 6 Li pz 130 3.236448 7 Li pz - 71 3.021716 5 Li py 129 -3.029695 7 Li py + 105 -8.257208 6 Li pz 134 8.229670 7 Li pz + 75 7.991329 5 Li py 133 -7.939645 7 Li py + 74 -6.125141 5 Li px 103 6.104376 6 Li px + 130 -3.091354 7 Li pz 101 3.073713 6 Li pz + 129 3.010027 7 Li py 71 -2.976895 5 Li py - Vector 36 Occ=0.000000D+00 E= 4.422452D-02 - MO Center= -3.8D-01, -1.3D-01, 8.6D-02, r^2= 6.2D+01 + Vector 36 Occ=0.000000D+00 E= 3.714729D-02 + MO Center= 2.5D-03, -3.8D-01, 4.0D-03, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 7.840119 1 Li px 132 -7.776531 7 Li px - 16 -5.860544 1 Li py 104 5.844246 6 Li py - 105 4.061805 6 Li pz 134 -4.065943 7 Li pz - 75 3.781973 5 Li py 133 -3.798210 7 Li py - 128 3.592629 7 Li px 11 -3.574435 1 Li px + 16 9.086006 1 Li py 104 -9.036638 6 Li py + 15 -5.776738 1 Li px 103 -5.766294 6 Li px + 74 5.716881 5 Li px 132 5.727401 7 Li px + 100 3.441058 6 Li py 12 -3.409697 1 Li py + 105 -3.403450 6 Li pz 134 3.375122 7 Li pz - Vector 37 Occ=0.000000D+00 E= 4.422468D-02 - MO Center= 1.3D-01, -1.5D-01, -4.1D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E= 3.714740D-02 + MO Center= -1.8D-01, 9.3D-02, -3.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 7.918055 1 Li pz 76 -7.877111 5 Li pz - 16 -5.625872 1 Li py 104 5.587016 6 Li py - 74 -4.982259 5 Li px 103 4.951742 6 Li px - 13 -3.626195 1 Li pz 72 3.637943 5 Li pz - 75 -3.009897 5 Li py 133 2.971101 7 Li py + 17 8.584905 1 Li pz 76 -8.533066 5 Li pz + 15 -7.458569 1 Li px 132 7.362222 7 Li px + 75 -4.421892 5 Li py 133 4.394119 7 Li py + 74 -4.295516 5 Li px 103 4.199221 6 Li px + 72 3.264070 5 Li pz 13 -3.230848 1 Li pz - Vector 38 Occ=0.000000D+00 E= 4.766659D-02 - MO Center= -6.3D-01, -7.2D-01, -1.0D+00, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.895993D-02 + MO Center= -8.5D-01, -9.6D-01, -1.3D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 32.327985 1 Li s 69 -16.504563 5 Li s - 14 -14.413866 1 Li s 98 -9.540473 6 Li s - 73 7.359377 5 Li s 11 6.498263 1 Li px - 12 6.370738 1 Li py 127 -6.285846 7 Li s - 13 6.097740 1 Li pz 150 4.831849 8 H s + 14 52.692674 1 Li s 10 -28.210525 1 Li s + 73 -25.004672 5 Li s 102 -16.184585 6 Li s + 69 13.386036 5 Li s 131 -11.503255 7 Li s + 98 8.670135 6 Li s 127 6.157174 7 Li s + 15 5.731503 1 Li px 11 -5.544138 1 Li px - Vector 39 Occ=0.000000D+00 E= 4.766687D-02 - MO Center= 1.1D+00, 1.3D-01, -8.2D-02, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.896318D-02 + MO Center= 1.4D+00, 2.4D-01, -1.5D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 27.293851 5 Li s 98 -24.919468 6 Li s - 73 -12.118480 5 Li s 102 11.068682 6 Li s - 127 -7.497845 7 Li s 72 5.896590 5 Li pz - 101 5.494056 6 Li pz 71 -5.400407 5 Li py - 10 5.121988 1 Li s 100 -4.999210 6 Li py + 73 45.268820 5 Li s 102 -39.676298 6 Li s + 69 -24.147526 5 Li s 98 21.163570 6 Li s + 131 -12.219426 7 Li s 14 6.626979 1 Li s + 127 6.516852 7 Li s 76 5.451027 5 Li pz + 72 -5.010126 5 Li pz 105 5.012514 6 Li pz - Vector 40 Occ=0.000000D+00 E= 4.766706D-02 - MO Center= -4.9D-01, 5.9D-01, 1.1D+00, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.896498D-02 + MO Center= -5.9D-01, 7.2D-01, 1.4D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 31.475531 7 Li s 98 -19.347578 6 Li s - 131 -13.950061 7 Li s 102 8.577915 6 Li s - 69 -8.299728 5 Li s 128 6.418172 7 Li px - 129 -6.241972 7 Li py 130 -5.807746 7 Li pz - 53 4.701958 4 H s 99 4.363140 6 Li px + 131 50.871991 7 Li s 102 -32.062069 6 Li s + 127 -27.080896 7 Li s 98 17.065683 6 Li s + 73 -13.608488 5 Li s 69 7.242953 5 Li s + 132 5.703277 7 Li px 133 -5.441227 7 Li py + 128 -5.410289 7 Li px 129 5.278695 7 Li py - Vector 41 Occ=0.000000D+00 E= 7.592827D-02 - MO Center= 6.2D-07, -1.5D-05, -3.0D-05, r^2= 2.6D+01 + Vector 41 Occ=0.000000D+00 E= 6.999174D-02 + MO Center= 2.7D-06, -1.9D-05, -2.5D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.867930 1 Li pz 72 0.867926 5 Li pz - 101 -0.867967 6 Li pz 130 -0.867962 7 Li pz - 12 -0.757188 1 Li py 71 0.757221 5 Li py - 100 -0.757185 6 Li py 129 0.757197 7 Li py - 17 -0.606074 1 Li pz 76 -0.606170 5 Li pz + 13 -0.787662 1 Li pz 72 -0.787635 5 Li pz + 101 0.787715 6 Li pz 130 0.787699 7 Li pz + 12 0.783516 1 Li py 71 -0.783573 5 Li py + 100 0.783505 6 Li py 129 -0.783528 7 Li py + 17 0.584864 1 Li pz 76 0.585066 5 Li pz - Vector 42 Occ=0.000000D+00 E= 7.592827D-02 - MO Center= -9.9D-06, -6.2D-06, -1.4D-06, r^2= 2.6D+01 + Vector 42 Occ=0.000000D+00 E= 6.999182D-02 + MO Center= -8.1D-06, -1.1D-05, -1.8D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.938267 1 Li px 70 -0.938279 5 Li px - 99 -0.938285 6 Li px 128 0.938278 7 Li px - 15 -0.655092 1 Li px 74 0.655093 5 Li px - 103 0.655122 6 Li px 132 -0.655230 7 Li px - 7 -0.625433 1 Li px 66 0.625442 5 Li px + 11 0.907156 1 Li px 70 -0.907151 5 Li px + 99 -0.907138 6 Li px 128 0.907112 7 Li px + 15 -0.673370 1 Li px 74 0.673230 5 Li px + 103 0.673311 6 Li px 132 -0.673584 7 Li px + 7 -0.633488 1 Li px 66 0.633514 5 Li px - Vector 43 Occ=0.000000D+00 E= 9.257670D-02 - MO Center= -3.9D-01, -4.4D-01, -5.8D-01, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.558599D-02 + MO Center= -3.3D-01, -3.8D-01, -5.0D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 112.081321 1 Li s 73 -53.172993 5 Li s - 102 -34.638747 6 Li s 131 -24.269964 7 Li s - 15 10.721858 1 Li px 16 10.345760 1 Li py - 17 9.675415 1 Li pz 74 6.753304 5 Li px - 75 6.379442 5 Li py 150 -5.943382 8 H s + 14 116.496733 1 Li s 73 -55.258649 5 Li s + 102 -35.973699 6 Li s 131 -25.265347 7 Li s + 15 11.172668 1 Li px 16 10.783596 1 Li py + 17 10.085507 1 Li pz 74 7.032638 5 Li px + 10 -6.957194 1 Li s 75 6.646531 5 Li py - Vector 44 Occ=0.000000D+00 E= 9.259765D-02 - MO Center= 6.6D-01, 1.1D-01, -7.0D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 8.561505D-02 + MO Center= 5.7D-01, 9.4D-02, -6.0D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 96.116615 5 Li s 102 -84.446669 6 Li s - 131 -25.622354 7 Li s 14 13.952252 1 Li s - 76 10.447087 5 Li pz 105 9.664411 6 Li pz - 75 -9.021872 5 Li py 104 -8.232745 6 Li py - 74 -6.896785 5 Li px 134 5.699782 7 Li pz + 73 99.958489 5 Li s 102 -87.793141 6 Li s + 131 -26.682416 7 Li s 14 14.516655 1 Li s + 76 10.890334 5 Li pz 105 10.072690 6 Li pz + 75 -9.407157 5 Li py 104 -8.580923 6 Li py + 74 -7.198345 5 Li px 69 -5.960629 5 Li s - Vector 45 Occ=0.000000D+00 E= 9.260914D-02 - MO Center= -2.7D-01, 3.3D-01, 6.5D-01, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 8.563099D-02 + MO Center= -2.4D-01, 2.9D-01, 5.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 108.093616 7 Li s 102 -67.732576 6 Li s - 73 -29.052124 5 Li s 14 -11.308742 1 Li s - 132 10.774615 7 Li px 133 -10.136660 7 Li py - 134 -8.741496 7 Li pz 103 8.057147 6 Li px - 104 -7.415574 6 Li py 53 -5.705945 4 H s + 131 112.418516 7 Li s 102 -70.495742 6 Li s + 73 -30.206345 5 Li s 14 -11.715964 1 Li s + 132 11.236067 7 Li px 133 -10.571805 7 Li py + 134 -9.118524 7 Li pz 103 8.403218 6 Li px + 104 -7.734134 6 Li py 127 -6.704760 7 Li s - Vector 46 Occ=0.000000D+00 E= 9.833170D-02 - MO Center= -4.3D-04, -9.6D-04, -1.4D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 8.930341D-02 + MO Center= -8.0D-04, -1.9D-03, -2.8D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 13.621529 2 H s 43 13.621423 3 H s - 53 13.621298 4 H s 150 13.621459 8 H s - 10 -11.536582 1 Li s 69 -11.525938 5 Li s - 98 -11.522100 6 Li s 127 -11.517439 7 Li s - 11 -2.810592 1 Li px 12 -2.810771 1 Li py + 33 14.576994 2 H s 43 14.577573 3 H s + 53 14.578300 4 H s 150 14.574987 8 H s + 10 -12.101172 1 Li s 69 -12.086304 5 Li s + 98 -12.081039 6 Li s 127 -12.074604 7 Li s + 11 -2.986747 1 Li px 12 -2.986801 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.050127D-01 - MO Center= 3.6D-01, 4.0D-01, 5.3D-01, r^2= 2.5D+01 + Vector 47 Occ=0.000000D+00 E= 9.672704D-02 + MO Center= 4.0D-01, 4.5D-01, 5.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 30.492876 1 Li s 14 -15.965087 1 Li s - 69 -14.455061 5 Li s 98 -9.430338 6 Li s - 73 7.569290 5 Li s 150 -7.461308 8 H s - 127 -6.617664 7 Li s 102 4.930137 6 Li s - 11 4.731577 1 Li px 6 4.639222 1 Li s + 10 27.864240 1 Li s 14 -25.495764 1 Li s + 69 -13.203643 5 Li s 73 12.078095 5 Li s + 98 -8.622623 6 Li s 102 7.880294 6 Li s + 150 -7.512279 8 H s 127 -6.054867 7 Li s + 131 5.537933 7 Li s 6 5.193418 1 Li s - Vector 48 Occ=0.000000D+00 E= 1.050342D-01 - MO Center= -6.1D-01, -1.0D-01, 6.5D-02, r^2= 2.5D+01 + Vector 48 Occ=0.000000D+00 E= 9.674974D-02 + MO Center= -6.7D-01, -1.1D-01, 7.2D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 26.129990 5 Li s 98 -22.947990 6 Li s - 73 -13.553326 5 Li s 102 11.904343 6 Li s - 127 -6.964911 7 Li s 33 -6.395954 2 H s - 43 5.618657 3 H s 72 5.036664 5 Li pz - 101 4.802387 6 Li pz 65 3.971150 5 Li s + 69 23.882674 5 Li s 73 -21.699725 5 Li s + 98 -20.971492 6 Li s 102 19.053482 6 Li s + 33 -6.441720 2 H s 127 -6.363375 7 Li s + 131 5.781488 7 Li s 43 5.659662 3 H s + 72 4.483975 5 Li pz 65 4.445987 5 Li s - Vector 49 Occ=0.000000D+00 E= 1.050460D-01 - MO Center= 2.5D-01, -3.0D-01, -6.0D-01, r^2= 2.5D+01 + Vector 49 Occ=0.000000D+00 E= 9.676215D-02 + MO Center= 2.8D-01, -3.4D-01, -6.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 29.362919 7 Li s 98 -18.403603 6 Li s - 131 -15.153031 7 Li s 102 9.500951 6 Li s - 69 -7.893248 5 Li s 53 -7.190054 4 H s - 128 4.901803 7 Li px 43 4.504838 3 H s - 123 4.459408 7 Li s 129 -4.400343 7 Li py + 127 26.836694 7 Li s 131 -24.288454 7 Li s + 98 -16.819462 6 Li s 102 15.227538 6 Li s + 53 -7.243103 4 H s 69 -7.216026 5 Li s + 73 6.534268 5 Li s 123 4.991994 7 Li s + 43 4.536370 3 H s 128 4.342561 7 Li px - Vector 50 Occ=0.000000D+00 E= 1.138108D-01 - MO Center= -4.2D-05, -1.3D-04, -2.0D-04, r^2= 2.3D+01 + Vector 50 Occ=0.000000D+00 E= 1.112415D-01 + MO Center= 8.9D-06, 2.6D-05, 4.0D-05, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.247985 2 H s 43 9.248957 3 H s - 53 9.250147 4 H s 150 9.245264 8 H s - 10 -4.940332 1 Li s 69 -4.946399 5 Li s - 98 -4.948656 6 Li s 127 -4.951414 7 Li s - 11 -1.973763 1 Li px 12 -1.973274 1 Li py + 33 8.020800 2 H s 43 8.021550 3 H s + 53 8.022469 4 H s 150 8.018676 8 H s + 10 -3.945213 1 Li s 69 -3.948886 5 Li s + 98 -3.950178 6 Li s 127 -3.951762 7 Li s + 11 -1.681921 1 Li px 12 -1.681559 1 Li py - Vector 51 Occ=0.000000D+00 E= 1.490700D-01 - MO Center= 2.0D-01, 2.1D-01, 2.3D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.453841D-01 + MO Center= 1.2D-01, -1.5D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.531457 6 Li pz 130 -2.531710 7 Li pz - 71 -2.450301 5 Li py 129 2.450922 7 Li py - 70 2.393074 5 Li px 99 -2.393450 6 Li px - 97 -2.375341 6 Li pz 126 2.375265 7 Li pz - 67 2.299236 5 Li py 105 -2.298461 6 Li pz + 9 2.668111 1 Li pz 13 -2.662694 1 Li pz + 68 -2.667799 5 Li pz 72 2.663740 5 Li pz + 17 2.478699 1 Li pz 76 -2.476264 5 Li pz + 8 -2.146358 1 Li py 12 2.141778 1 Li py + 96 2.146048 6 Li py 100 -2.142690 6 Li py - Vector 52 Occ=0.000000D+00 E= 1.490701D-01 - MO Center= -2.9D-01, -1.0D-01, 7.0D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.453842D-01 + MO Center= -2.9D-01, -3.8D-02, 2.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.902522 1 Li px 128 2.904133 7 Li px - 7 2.724045 1 Li px 124 -2.723585 7 Li px - 15 2.636158 1 Li px 132 -2.632822 7 Li px - 12 2.147290 1 Li py 100 -2.147638 6 Li py - 8 -2.014557 1 Li py 96 2.014445 6 Li py + 7 2.773144 1 Li px 11 -2.766932 1 Li px + 124 -2.772620 7 Li px 128 2.768570 7 Li px + 15 2.577604 1 Li px 132 -2.573651 7 Li px + 8 -1.813152 1 Li py 12 1.809854 1 Li py + 96 1.813084 6 Li py 100 -1.810062 6 Li py - Vector 53 Occ=0.000000D+00 E= 1.490701D-01 - MO Center= 8.5D-02, -1.1D-01, -3.0D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.453843D-01 + MO Center= 1.8D-01, 1.9D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -2.917101 1 Li pz 72 2.918151 5 Li pz - 9 2.737175 1 Li pz 68 -2.736886 5 Li pz - 17 2.647706 1 Li pz 76 -2.645580 5 Li pz - 12 2.110515 1 Li py 100 -2.111429 6 Li py - 8 -1.980602 1 Li py 96 1.980323 6 Li py + 97 2.522104 6 Li pz 101 -2.516967 6 Li pz + 126 -2.522009 7 Li pz 130 2.517239 7 Li pz + 105 2.344022 6 Li pz 134 -2.343298 7 Li pz + 67 -2.226151 5 Li py 71 2.221540 5 Li py + 125 2.225916 7 Li py 129 -2.222243 7 Li py - Vector 54 Occ=0.000000D+00 E= 1.605380D-01 - MO Center= 1.8D-02, 2.1D-02, 2.8D-02, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.570122D-01 + MO Center= 3.5D-02, 4.0D-02, 5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.446964 1 Li s 73 -17.328386 5 Li s - 102 -11.250154 6 Li s 10 -8.832468 1 Li s - 131 -7.868454 7 Li s 69 4.199285 5 Li s - 15 3.878512 1 Li px 16 3.784412 1 Li py - 17 3.615606 1 Li pz 150 -3.630960 8 H s + 14 36.213669 1 Li s 73 -17.036177 5 Li s + 102 -11.240268 6 Li s 10 -8.413363 1 Li s + 131 -7.937255 7 Li s 69 3.957987 5 Li s + 15 3.841562 1 Li px 16 3.748884 1 Li py + 17 3.586621 1 Li pz 150 -3.178411 8 H s - Vector 55 Occ=0.000000D+00 E= 1.605398D-01 - MO Center= -3.1D-02, -5.0D-03, 3.3D-03, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.570148D-01 + MO Center= -5.9D-02, -9.9D-03, 6.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 31.207502 5 Li s 102 -27.446532 6 Li s - 131 -8.328379 7 Li s 69 -7.566871 5 Li s - 98 6.654896 6 Li s 14 4.567395 1 Li s - 76 3.634040 5 Li pz 105 3.316208 6 Li pz - 75 -3.276883 5 Li py 33 -3.109234 2 H s + 73 31.049697 5 Li s 102 -27.216394 6 Li s + 131 -8.196202 7 Li s 69 -7.220597 5 Li s + 98 6.329190 6 Li s 14 4.362885 1 Li s + 76 3.605506 5 Li pz 105 3.283200 6 Li pz + 75 -3.255003 5 Li py 104 -2.931513 6 Li py - Vector 56 Occ=0.000000D+00 E= 1.605409D-01 - MO Center= 1.3D-02, -1.6D-02, -3.0D-02, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.570162D-01 + MO Center= 2.4D-02, -3.0D-02, -5.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 35.098662 7 Li s 102 -21.982470 6 Li s - 73 -9.426428 5 Li s 127 -8.512835 7 Li s - 98 5.331509 6 Li s 132 3.842321 7 Li px - 14 -3.689749 1 Li s 133 -3.683608 7 Li py - 53 -3.497030 4 H s 134 -3.335493 7 Li pz + 131 34.829642 7 Li s 102 -21.821957 6 Li s + 73 -9.431363 5 Li s 127 -8.103904 7 Li s + 98 5.077199 6 Li s 132 3.807661 7 Li px + 133 -3.644428 7 Li py 14 -3.576306 1 Li s + 134 -3.298215 7 Li pz 53 -3.058034 4 H s - Vector 57 Occ=0.000000D+00 E= 1.770687D-01 - MO Center= -2.3D-01, -2.6D-01, -3.4D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 1.708210D-01 + MO Center= -2.6D-01, -2.9D-01, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.527072 1 Li s 73 -23.977265 5 Li s - 10 16.262916 1 Li s 102 -15.614816 6 Li s - 131 -10.935066 7 Li s 6 -10.879025 1 Li s - 69 -7.717515 5 Li s 7 -5.499940 1 Li px - 8 -5.287656 1 Li py 65 5.162457 5 Li s + 14 52.389769 1 Li s 73 -24.839524 5 Li s + 10 16.472964 1 Li s 102 -16.171903 6 Li s + 6 -11.365060 1 Li s 131 -11.378430 7 Li s + 69 -7.810419 5 Li s 7 -5.743888 1 Li px + 8 -5.533948 1 Li py 65 5.388386 5 Li s - Vector 58 Occ=0.000000D+00 E= 1.770770D-01 - MO Center= 3.8D-01, 6.3D-02, -4.1D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.708329D-01 + MO Center= 4.4D-01, 7.3D-02, -4.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.308383 5 Li s 102 -38.053145 6 Li s - 69 13.926797 5 Li s 98 -12.236887 6 Li s - 131 -11.547810 7 Li s 65 -9.316926 5 Li s - 94 8.186289 6 Li s 14 6.292538 1 Li s - 68 -5.420298 5 Li pz 97 -5.035295 6 Li pz + 73 44.925872 5 Li s 102 -39.457931 6 Li s + 69 14.107578 5 Li s 98 -12.390589 6 Li s + 131 -11.985399 7 Li s 65 -9.733995 5 Li s + 94 8.549182 6 Li s 14 6.517419 1 Li s + 68 -5.631706 5 Li pz 97 -5.220100 6 Li pz - Vector 59 Occ=0.000000D+00 E= 1.770816D-01 - MO Center= -1.6D-01, 1.9D-01, 3.8D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.708395D-01 + MO Center= -1.8D-01, 2.2D-01, 4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 48.696040 7 Li s 102 -30.512104 6 Li s - 127 15.651585 7 Li s 73 -13.084280 5 Li s - 123 -10.471107 7 Li s 98 -9.806943 6 Li s - 94 6.560954 6 Li s 124 -5.540281 7 Li px - 125 5.178509 7 Li py 14 -5.099618 1 Li s + 131 50.505762 7 Li s 102 -31.673893 6 Li s + 127 15.848488 7 Li s 73 -13.583480 5 Li s + 123 -10.935630 7 Li s 98 -9.938990 6 Li s + 94 6.858050 6 Li s 124 -5.777192 7 Li px + 125 5.412669 7 Li py 14 -5.248345 1 Li s - Vector 60 Occ=0.000000D+00 E= 2.361068D-01 - MO Center= -7.0D-06, -1.7D-05, -2.6D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.327809D-01 + MO Center= -6.7D-06, -1.8D-05, -2.7D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.466355 2 H s 43 8.466368 3 H s - 53 8.466384 4 H s 150 8.466317 8 H s - 10 -5.936812 1 Li s 69 -5.936908 5 Li s - 98 -5.936929 6 Li s 127 -5.936952 7 Li s - 11 -1.212022 1 Li px 12 -1.211987 1 Li py + 33 8.331761 2 H s 43 8.331778 3 H s + 53 8.331800 4 H s 150 8.331712 8 H s + 10 -5.801218 1 Li s 69 -5.801486 5 Li s + 98 -5.801575 6 Li s 127 -5.801682 7 Li s + 32 -1.267785 2 H s 42 -1.267913 3 H s - Vector 61 Occ=0.000000D+00 E= 2.641022D-01 - MO Center= 1.4D-06, 3.7D-06, 5.7D-06, r^2= 1.1D+01 + Vector 61 Occ=0.000000D+00 E= 2.618102D-01 + MO Center= 1.5D-06, 5.7D-06, 9.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.316071 2 H s 43 5.316104 3 H s - 53 5.316145 4 H s 150 5.315976 8 H s - 32 -3.589887 2 H s 42 -3.589865 3 H s - 52 -3.589840 4 H s 149 -3.589945 8 H s - 10 -3.499911 1 Li s 69 -3.500586 5 Li s + 33 4.868177 2 H s 43 4.868208 3 H s + 53 4.868246 4 H s 150 4.868085 8 H s + 32 -3.569578 2 H s 42 -3.569548 3 H s + 52 -3.569513 4 H s 149 -3.569660 8 H s + 10 -3.165628 1 Li s 69 -3.166411 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.837909D-01 - MO Center= 1.6D-06, 4.4D-06, 3.7D-06, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.829032D-01 + MO Center= 2.9D-06, 4.9D-06, 6.7D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.890561 1 Li dyz 87 -0.890587 5 Li dyz - 116 -0.890562 6 Li dyz 145 0.890576 7 Li dyz - 7 0.653781 1 Li px 66 -0.653737 5 Li px - 95 -0.653678 6 Li px 124 0.653631 7 Li px - 25 -0.631558 1 Li dxy 84 -0.631580 5 Li dxy + 25 0.823807 1 Li dxy 84 0.823789 5 Li dxy + 113 -0.823802 6 Li dxy 142 -0.823836 7 Li dxy + 26 -0.757394 1 Li dxz 85 0.757460 5 Li dxz + 114 -0.757457 6 Li dxz 143 0.757419 7 Li dxz + 9 0.601924 1 Li pz 68 0.601778 5 Li pz - Vector 63 Occ=0.000000D+00 E= 2.837909D-01 - MO Center= 2.5D-06, 3.1D-06, 6.6D-06, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.829032D-01 + MO Center= 6.5D-06, 5.6D-06, 4.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.878776 1 Li dxz 85 -0.878819 5 Li dxz - 114 0.878835 6 Li dxz 143 -0.878816 7 Li dxz - 25 -0.663704 1 Li dxy 84 -0.663690 5 Li dxy - 113 0.663706 6 Li dxy 142 0.663715 7 Li dxy - 8 0.645086 1 Li py 67 -0.645115 5 Li py + 28 0.912922 1 Li dyz 87 -0.912952 5 Li dyz + 116 -0.912920 6 Li dyz 145 0.912926 7 Li dyz + 7 0.667092 1 Li px 66 -0.666980 5 Li px + 95 -0.666871 6 Li px 124 0.666877 7 Li px + 26 -0.513890 1 Li dxz 85 0.513921 5 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.943123D-01 - MO Center= -2.5D-01, -2.9D-01, -3.8D-01, r^2= 1.6D+01 + Vector 64 Occ=0.000000D+00 E= 2.886631D-01 + MO Center= -2.2D-01, -2.6D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.629816 1 Li s 73 -24.183022 5 Li s - 102 -15.588116 6 Li s 6 -14.474627 1 Li s - 131 -10.858653 7 Li s 65 6.913557 5 Li s - 7 -6.738574 1 Li px 8 -6.636149 1 Li py - 9 -6.449577 1 Li pz 15 4.737574 1 Li px + 14 50.222457 1 Li s 73 -23.946186 5 Li s + 102 -15.462751 6 Li s 6 -14.255197 1 Li s + 131 -10.813496 7 Li s 65 6.796780 5 Li s + 7 -6.647183 1 Li px 8 -6.552617 1 Li py + 9 -6.379579 1 Li pz 15 4.694492 1 Li px - Vector 65 Occ=0.000000D+00 E= 2.943211D-01 - MO Center= 4.3D-01, 7.0D-02, -4.5D-02, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 2.886734D-01 + MO Center= 3.8D-01, 6.2D-02, -4.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.330313 5 Li s 102 -38.196220 6 Li s - 65 -12.382481 5 Li s 131 -11.585543 7 Li s - 94 10.915204 6 Li s 14 6.451461 1 Li s - 68 -6.107767 5 Li pz 67 5.714751 5 Li py - 97 -5.511381 6 Li pz 66 5.136694 5 Li px + 73 43.002087 5 Li s 102 -37.862104 6 Li s + 65 -12.199405 5 Li s 131 -11.508235 7 Li s + 94 10.741136 6 Li s 14 6.368263 1 Li s + 68 -6.008716 5 Li pz 67 5.642632 5 Li py + 97 -5.410126 6 Li pz 66 5.104732 5 Li px - Vector 66 Occ=0.000000D+00 E= 2.943261D-01 - MO Center= -1.8D-01, 2.2D-01, 4.3D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 2.886792D-01 + MO Center= -1.6D-01, 1.9D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 48.817818 7 Li s 102 -30.537472 6 Li s - 123 -13.947305 7 Li s 73 -13.094200 5 Li s - 94 8.724436 6 Li s 124 -6.608992 7 Li px - 125 6.436450 7 Li py 126 6.057080 7 Li pz - 14 -5.186157 1 Li s 132 4.762438 7 Li px + 131 48.412287 7 Li s 102 -30.322445 6 Li s + 123 -13.730255 7 Li s 73 -12.986095 5 Li s + 94 8.599648 6 Li s 124 -6.512142 7 Li px + 125 6.350500 7 Li py 126 5.996201 7 Li pz + 14 -5.103759 1 Li s 132 4.721501 7 Li px - Vector 67 Occ=0.000000D+00 E= 3.000954D-01 - MO Center= 1.8D-01, -2.3D-01, -4.6D-01, r^2= 9.3D+00 + Vector 67 Occ=0.000000D+00 E= 2.996055D-01 + MO Center= 4.4D-01, 2.7D-01, 2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.015953 1 Li dzz 88 -1.015928 5 Li dzz - 27 -0.796116 1 Li dyy 115 0.796092 6 Li dyy - 25 0.750878 1 Li dxy 84 -0.750924 5 Li dxy - 83 0.675093 5 Li dxx 112 -0.675071 6 Li dxx - 26 -0.588425 1 Li dxz 114 0.588466 6 Li dxz + 83 0.992107 5 Li dxx 112 -0.992104 6 Li dxx + 86 -0.805738 5 Li dyy 144 0.805736 7 Li dyy + 117 0.749503 6 Li dzz 146 -0.749505 7 Li dzz + 87 -0.738629 5 Li dyz 116 0.738640 6 Li dyz + 85 0.599872 5 Li dxz 143 -0.599882 7 Li dxz - Vector 68 Occ=0.000000D+00 E= 3.000955D-01 - MO Center= -4.7D-01, -8.3D-02, 5.4D-02, r^2= 9.4D+00 + Vector 68 Occ=0.000000D+00 E= 2.996055D-01 + MO Center= 2.9D-02, -5.6D-02, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.045258 1 Li dxx 141 -1.045217 7 Li dxx - 28 0.772560 1 Li dyz 145 -0.772635 7 Li dyz - 27 -0.704342 1 Li dyy 115 0.704344 6 Li dyy - 86 -0.558245 5 Li dyy 144 0.558256 7 Li dyy - 26 -0.520581 1 Li dxz 114 0.520586 6 Li dxz + 29 1.020160 1 Li dzz 88 -1.020153 5 Li dzz + 25 0.759473 1 Li dxy 84 -0.759504 5 Li dxy + 27 -0.714924 1 Li dyy 115 0.714910 6 Li dyy + 86 0.623155 5 Li dyy 144 -0.623138 7 Li dyy + 26 -0.532241 1 Li dxz 114 0.532275 6 Li dxz - Vector 69 Occ=0.000000D+00 E= 3.000955D-01 - MO Center= 2.9D-01, 3.2D-01, 4.0D-01, r^2= 9.2D+00 + Vector 69 Occ=0.000000D+00 E= 2.996055D-01 + MO Center= -4.7D-01, -2.1D-01, 1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.947971 6 Li dzz 146 -0.947964 7 Li dzz - 86 -0.850072 5 Li dyy 144 0.850052 7 Li dyy - 83 0.804684 5 Li dxx 112 -0.804666 6 Li dxx - 113 -0.700753 6 Li dxy 142 0.700765 7 Li dxy - 85 0.628314 5 Li dxz 143 -0.628347 7 Li dxz + 24 1.024535 1 Li dxx 141 -1.024523 7 Li dxx + 145 -0.762796 7 Li dyz 27 -0.758952 1 Li dyy + 28 0.762744 1 Li dyz 115 0.758954 6 Li dyy + 117 -0.695165 6 Li dzz 146 0.695166 7 Li dzz + 26 -0.565021 1 Li dxz 114 0.565030 6 Li dxz - Vector 70 Occ=0.000000D+00 E= 3.495656D-01 - MO Center= 2.7D-01, 2.9D-01, 3.3D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 3.468354D-01 + MO Center= 2.8D-01, 2.9D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.456771 6 Li pz 126 -5.457598 7 Li pz - 67 -5.144199 5 Li py 125 5.146059 7 Li py - 66 4.930066 5 Li px 95 -4.931188 6 Li px - 113 -2.893702 6 Li dxy 142 2.893116 7 Li dxy - 85 2.727261 5 Li dxz 143 -2.725908 7 Li dxz + 97 5.318890 6 Li pz 126 -5.319603 7 Li pz + 67 -5.168209 5 Li py 125 5.169830 7 Li py + 66 5.055557 5 Li px 95 -5.056503 6 Li px + 113 -2.829894 6 Li dxy 142 2.829350 7 Li dxy + 85 2.749081 5 Li dxz 143 -2.747799 7 Li dxz - Vector 71 Occ=0.000000D+00 E= 3.495660D-01 - MO Center= -4.2D-01, -8.7D-02, 6.2D-02, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 3.468357D-01 + MO Center= -4.4D-01, -5.0D-02, 4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 6.233416 1 Li px 124 -6.237891 7 Li px - 8 -4.166594 1 Li py 96 4.167517 6 Li py - 28 -3.305712 1 Li dyz 145 3.302394 7 Li dyz - 97 3.147124 6 Li pz 126 -3.146608 7 Li pz - 67 3.085405 5 Li py 125 -3.084369 7 Li py + 7 6.310264 1 Li px 124 -6.314566 7 Li px + 8 -3.750771 1 Li py 96 3.751450 6 Li py + 28 -3.357676 1 Li dyz 145 3.354225 7 Li dyz + 97 3.210494 6 Li pz 126 -3.209810 7 Li pz + 67 3.098803 5 Li py 125 -3.098011 7 Li py - Vector 72 Occ=0.000000D+00 E= 3.495661D-01 - MO Center= 1.5D-01, -2.0D-01, -3.9D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 3.468357D-01 + MO Center= 1.5D-01, -2.5D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 6.013863 1 Li pz 68 -6.016608 5 Li pz - 8 -4.780321 1 Li py 96 4.783213 6 Li py - 66 -3.890600 5 Li px 95 3.892251 6 Li px - 25 -3.186938 1 Li dxy 84 3.184902 5 Li dxy - 13 -2.807392 1 Li pz 72 2.806040 5 Li pz + 9 5.810740 1 Li pz 68 -5.813272 5 Li pz + 8 -5.118619 1 Li py 96 5.121434 6 Li py + 66 -3.805070 5 Li px 95 3.806203 6 Li px + 25 -3.089729 1 Li dxy 84 3.087704 5 Li dxy + 26 2.722966 1 Li dxz 114 -2.720799 6 Li dxz - Vector 73 Occ=0.000000D+00 E= 3.594043D-01 - MO Center= -3.0D-01, -3.4D-01, -4.5D-01, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.571821D-01 + MO Center= -2.9D-01, -3.3D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.921444 1 Li s 14 -9.564431 1 Li s - 6 7.154063 1 Li s 69 -5.690404 5 Li s - 73 4.565915 5 Li s 7 4.031171 1 Li px - 8 3.898164 1 Li py 150 -3.787667 8 H s - 9 3.661380 1 Li pz 98 -3.671790 6 Li s + 10 11.541320 1 Li s 14 -8.658172 1 Li s + 6 6.774686 1 Li s 69 -5.524015 5 Li s + 73 4.144478 5 Li s 7 3.850385 1 Li px + 150 -3.793791 8 H s 8 3.726109 1 Li py + 98 -3.548511 6 Li s 9 3.503329 1 Li pz - Vector 74 Occ=0.000000D+00 E= 3.594095D-01 - MO Center= 5.1D-01, 8.3D-02, -5.2D-02, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 3.571879D-01 + MO Center= 5.0D-01, 8.1D-02, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.201450 5 Li s 98 -8.993290 6 Li s - 73 -8.178330 5 Li s 102 7.210285 6 Li s - 65 6.120548 5 Li s 94 -5.395824 6 Li s - 68 3.870996 5 Li pz 97 3.580358 6 Li pz - 67 -3.387826 5 Li py 33 -3.241044 2 H s + 69 9.871686 5 Li s 98 -8.713702 6 Li s + 73 -7.396828 5 Li s 102 6.529585 6 Li s + 65 5.793039 5 Li s 94 -5.113608 6 Li s + 68 3.685196 5 Li pz 97 3.408181 6 Li pz + 33 -3.244707 2 H s 67 -3.234564 5 Li py - Vector 75 Occ=0.000000D+00 E= 3.594124D-01 - MO Center= -2.1D-01, 2.6D-01, 5.0D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.571912D-01 + MO Center= -2.1D-01, 2.5D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.492317 7 Li s 131 -9.209938 7 Li s - 98 -7.186175 6 Li s 123 6.894340 7 Li s - 102 5.759288 6 Li s 94 -4.310948 6 Li s - 124 4.021207 7 Li px 125 -3.810958 7 Li py - 53 -3.650985 4 H s 126 -3.338946 7 Li pz + 127 11.130583 7 Li s 131 -8.335147 7 Li s + 98 -6.956448 6 Li s 123 6.530951 7 Li s + 102 5.209584 6 Li s 94 -4.081652 6 Li s + 124 3.836492 7 Li px 53 -3.658283 4 H s + 125 -3.642360 7 Li py 126 -3.203604 7 Li pz - Vector 76 Occ=0.000000D+00 E= 3.696819D-01 - MO Center= -8.4D-06, -2.0D-05, -2.8D-05, r^2= 9.0D+00 + Vector 76 Occ=0.000000D+00 E= 3.681502D-01 + MO Center= -9.2D-06, -2.3D-05, -3.2D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.030816 1 Li dzz 88 -1.030793 5 Li dzz - 117 -1.030635 6 Li dzz 146 -1.030601 7 Li dzz - 27 0.956561 1 Li dyy 86 0.956490 5 Li dyy - 115 0.956560 6 Li dyy 144 0.956377 7 Li dyy - 9 -0.436103 1 Li pz 68 -0.436788 5 Li pz + 29 -1.006591 1 Li dzz 88 -1.006570 5 Li dzz + 117 -1.006421 6 Li dzz 146 -1.006377 7 Li dzz + 27 0.978229 1 Li dyy 86 0.978161 5 Li dyy + 115 0.978239 6 Li dyy 144 0.978050 7 Li dyy + 9 -0.429212 1 Li pz 68 -0.429905 5 Li pz - Vector 77 Occ=0.000000D+00 E= 3.696819D-01 - MO Center= -7.3D-06, -2.0D-05, -3.3D-05, r^2= 9.0D+00 + Vector 77 Occ=0.000000D+00 E= 3.681502D-01 + MO Center= -7.5D-06, -2.3D-05, -3.7D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.147320 1 Li dxx 83 1.147282 5 Li dxx - 112 1.147293 6 Li dxx 141 1.147367 7 Li dxx - 27 -0.637895 1 Li dyy 86 -0.637777 5 Li dyy - 115 -0.638048 6 Li dyy 144 -0.637997 7 Li dyy - 29 -0.509414 1 Li dzz 88 -0.509498 5 Li dzz + 24 1.145841 1 Li dxx 83 1.145817 5 Li dxx + 112 1.145818 6 Li dxx 141 1.145898 7 Li dxx + 27 -0.597403 1 Li dyy 86 -0.597290 5 Li dyy + 115 -0.597571 6 Li dyy 144 -0.597528 7 Li dyy + 29 -0.548423 1 Li dzz 88 -0.548515 5 Li dzz - Vector 78 Occ=0.000000D+00 E= 3.822738D-01 + Vector 78 Occ=0.000000D+00 E= 3.805329D-01 MO Center= 3.2D-01, -3.9D-01, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 24.523581 7 Li s 102 -15.382502 6 Li s - 52 11.039242 4 H s 127 7.268816 7 Li s - 42 -6.924563 3 H s 73 -6.591807 5 Li s - 98 -4.559734 6 Li s 7 -3.162572 1 Li px - 53 -3.017412 4 H s 67 3.014015 5 Li py + 131 24.499883 7 Li s 102 -15.372563 6 Li s + 52 11.043239 4 H s 42 -6.929278 3 H s + 127 6.863109 7 Li s 73 -6.554646 5 Li s + 98 -4.306607 6 Li s 7 -3.180588 1 Li px + 67 3.021350 5 Li py 32 -2.954554 2 H s - Vector 79 Occ=0.000000D+00 E= 3.822761D-01 - MO Center= -7.8D-01, -1.3D-01, 8.4D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.805348D-01 + MO Center= -7.8D-01, -1.3D-01, 8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.837642 5 Li s 102 -19.158868 6 Li s - 32 9.831638 2 H s 42 -8.625765 3 H s - 69 6.476574 5 Li s 131 -5.820992 7 Li s - 98 -5.682155 6 Li s 14 3.142209 1 Li s - 9 -3.016307 1 Li pz 126 -2.760556 7 Li pz + 73 21.797220 5 Li s 102 -19.139715 6 Li s + 32 9.827218 2 H s 42 -8.629237 3 H s + 69 6.110090 5 Li s 131 -5.843226 7 Li s + 98 -5.365195 6 Li s 14 3.185711 1 Li s + 9 -3.050101 1 Li pz 126 -2.801684 7 Li pz - Vector 80 Occ=0.000000D+00 E= 3.822803D-01 - MO Center= 4.6D-01, 5.2D-01, 6.9D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.805384D-01 + MO Center= 4.6D-01, 5.2D-01, 6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.476223 1 Li s 73 -12.057056 5 Li s - 149 11.473147 8 H s 102 -7.882345 6 Li s - 10 7.564020 1 Li s 131 -5.536842 7 Li s - 32 -5.430050 2 H s 69 -3.579788 5 Li s - 42 -3.549446 3 H s 124 -3.181018 7 Li px + 14 25.436247 1 Li s 73 -12.088052 5 Li s + 149 11.472785 8 H s 102 -7.855953 6 Li s + 10 7.138907 1 Li s 131 -5.492265 7 Li s + 32 -5.452374 2 H s 42 -3.543038 3 H s + 69 -3.392573 5 Li s 124 -3.191741 7 Li px - Vector 81 Occ=0.000000D+00 E= 4.494862D-01 - MO Center= 3.5D-06, 9.1D-06, 1.4D-05, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 4.473205D-01 + MO Center= 3.6D-06, 1.0D-05, 1.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.468929 1 Li s 65 3.468992 5 Li s - 94 3.469014 6 Li s 123 3.469042 7 Li s - 24 -1.536840 1 Li dxx 27 -1.536845 1 Li dyy - 29 -1.536851 1 Li dzz 83 -1.536849 5 Li dxx - 86 -1.536843 5 Li dyy 88 -1.536868 5 Li dzz + 6 3.490140 1 Li s 65 3.490191 5 Li s + 94 3.490218 6 Li s 123 3.490250 7 Li s + 24 -1.545507 1 Li dxx 27 -1.545513 1 Li dyy + 29 -1.545520 1 Li dzz 83 -1.545523 5 Li dxx + 86 -1.545516 5 Li dyy 88 -1.545544 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.695196D-01 - MO Center= -3.7D-06, 3.8D-06, 1.5D-05, r^2= 9.3D+00 + Vector 82 Occ=0.000000D+00 E= 4.684979D-01 + MO Center= 3.6D-06, -2.7D-06, -6.1D-07, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.467018 1 Li px 66 -1.467054 5 Li px - 95 -1.467084 6 Li px 124 1.467150 7 Li px - 24 1.297203 1 Li dxx 83 1.297192 5 Li dxx - 112 1.297190 6 Li dxx 141 1.297148 7 Li dxx - 8 -0.972798 1 Li py 67 0.972787 5 Li py + 8 1.375341 1 Li py 67 -1.375306 5 Li py + 96 1.375407 6 Li py 125 -1.375381 7 Li py + 27 1.221565 1 Li dyy 86 1.221632 5 Li dyy + 115 1.221528 6 Li dyy 144 1.221572 7 Li dyy + 9 -1.187029 1 Li pz 68 -1.187104 5 Li pz - Vector 83 Occ=0.000000D+00 E= 4.695196D-01 - MO Center= 4.7D-06, 1.0D-06, -7.3D-06, r^2= 9.3D+00 + Vector 83 Occ=0.000000D+00 E= 4.684980D-01 + MO Center= 1.4D-07, 9.0D-06, 9.0D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.408647 1 Li pz 68 1.408728 5 Li pz - 97 -1.408628 6 Li pz 126 -1.408649 7 Li pz - 29 1.245524 1 Li dzz 88 1.245478 5 Li dzz - 117 1.245577 6 Li dzz 146 1.245558 7 Li dzz - 8 -1.132371 1 Li py 67 1.132340 5 Li py + 7 1.479341 1 Li px 66 -1.479376 5 Li px + 95 -1.479422 6 Li px 124 1.479478 7 Li px + 24 1.314007 1 Li dxx 83 1.314017 5 Li dxx + 112 1.313981 6 Li dxx 141 1.313937 7 Li dxx + 9 -0.902783 1 Li pz 68 -0.902819 5 Li pz - Vector 84 Occ=0.000000D+00 E= 4.882697D-01 - MO Center= 7.9D-02, 9.0D-02, 1.2D-01, r^2= 7.7D+00 + Vector 84 Occ=0.000000D+00 E= 4.872085D-01 + MO Center= 7.8D-02, 8.8D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.724458 1 Li s 6 -3.601029 1 Li s - 149 3.393645 8 H s 10 -2.937650 1 Li s - 73 -2.707710 5 Li s 124 -1.948732 7 Li px - 96 -1.850161 6 Li py 102 -1.772397 6 Li s - 65 1.703423 5 Li s 68 -1.675255 5 Li pz + 14 5.705913 1 Li s 6 -3.574233 1 Li s + 149 3.314190 8 H s 10 -2.713360 1 Li s + 73 -2.673719 5 Li s 124 -1.928664 7 Li px + 96 -1.831063 6 Li py 102 -1.775811 6 Li s + 65 1.674955 5 Li s 68 -1.661992 5 Li pz - Vector 85 Occ=0.000000D+00 E= 4.882727D-01 + Vector 85 Occ=0.000000D+00 E= 4.872119D-01 MO Center= -1.3D-01, -2.2D-02, 1.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.900808 5 Li s 102 -4.302128 6 Li s - 65 -3.085740 5 Li s 32 2.907888 2 H s - 94 2.708883 6 Li s 42 -2.552771 3 H s - 69 -2.519736 5 Li s 98 2.212120 6 Li s - 9 -2.000648 1 Li pz 126 -1.884290 7 Li pz + 73 4.892380 5 Li s 102 -4.276461 6 Li s + 65 -3.067823 5 Li s 32 2.844503 2 H s + 94 2.681725 6 Li s 42 -2.486532 3 H s + 69 -2.331711 5 Li s 98 2.038398 6 Li s + 9 -1.985772 1 Li pz 126 -1.867817 7 Li pz - Vector 86 Occ=0.000000D+00 E= 4.882743D-01 - MO Center= 5.5D-02, -6.7D-02, -1.3D-01, r^2= 7.7D+00 + Vector 86 Occ=0.000000D+00 E= 4.872137D-01 + MO Center= 5.3D-02, -6.6D-02, -1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.501651 7 Li s 123 -3.465870 7 Li s - 102 -3.446903 6 Li s 52 3.266039 4 H s - 127 -2.831748 7 Li s 94 2.171543 6 Li s - 42 -2.046314 3 H s 7 -1.992094 1 Li px - 67 1.821712 5 Li py 98 1.774201 6 Li s + 131 5.475981 7 Li s 102 -3.437533 6 Li s + 123 -3.435829 7 Li s 52 3.185681 4 H s + 127 -2.613265 7 Li s 94 2.156944 6 Li s + 42 -1.999879 3 H s 7 -1.975907 1 Li px + 67 1.801885 5 Li py 98 1.640509 6 Li s - Vector 87 Occ=0.000000D+00 E= 5.101834D-01 - MO Center= -2.1D-01, -2.4D-01, -3.2D-01, r^2= 7.9D+00 + Vector 87 Occ=0.000000D+00 E= 5.071065D-01 + MO Center= -2.1D-01, -2.4D-01, -3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.192324 1 Li s 14 -4.552528 1 Li s - 69 -4.442853 5 Li s 149 -3.901227 8 H s - 150 3.386862 8 H s 98 -2.830074 6 Li s - 29 -2.652620 1 Li dzz 24 -2.634459 1 Li dxx - 27 -2.641026 1 Li dyy 7 -2.359434 1 Li px + 10 9.198818 1 Li s 69 -4.576722 5 Li s + 149 -3.927480 8 H s 14 -3.887411 1 Li s + 150 3.282343 8 H s 98 -2.773129 6 Li s + 29 -2.699656 1 Li dzz 24 -2.675294 1 Li dxx + 27 -2.683563 1 Li dyy 7 -2.390740 1 Li px + + Vector 88 Occ=0.000000D+00 E= 5.071070D-01 + MO Center= 3.7D-01, 4.9D-02, -3.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.801134 5 Li s 98 -7.045206 6 Li s + 32 -3.330626 2 H s 73 -3.295832 5 Li s + 42 3.007911 3 H s 102 2.976489 6 Li s + 33 2.783659 2 H s 43 -2.513962 3 H s + 83 -2.317856 5 Li dxx 86 -2.273673 5 Li dyy + + Vector 89 Occ=0.000000D+00 E= 5.071074D-01 + MO Center= -1.6D-01, 1.9D-01, 3.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 8.926994 7 Li s 98 -5.492546 6 Li s + 52 -3.811255 4 H s 131 -3.770982 7 Li s + 53 3.185473 4 H s 146 -2.629548 7 Li dzz + 141 -2.589956 7 Li dxx 144 -2.601855 7 Li dyy + 69 -2.385881 5 Li s 124 -2.358318 7 Li px + + Vector 90 Occ=0.000000D+00 E= 5.591273D-01 + MO Center= 3.6D-05, 9.0D-05, 1.3D-04, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.543984 2 H s 43 8.543786 3 H s + 53 8.543542 4 H s 150 8.544560 8 H s + 10 -5.817150 1 Li s 69 -5.816627 5 Li s + 98 -5.816458 6 Li s 127 -5.816247 7 Li s + 32 -4.389087 2 H s 42 -4.389344 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.706816D-01 + MO Center= 1.8D-01, 2.0D-01, 2.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.495489 1 Li s 73 -10.576391 5 Li s + 102 -6.966102 6 Li s 131 -4.952972 7 Li s + 149 -4.280645 8 H s 10 3.075666 1 Li s + 150 -2.972188 8 H s 68 2.513082 5 Li pz + 88 2.457571 5 Li dzz 9 -2.396757 1 Li pz + + Vector 92 Occ=0.000000D+00 E= 5.706826D-01 + MO Center= -3.0D-01, -5.2D-02, 3.4D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 19.320190 5 Li s 102 -16.876395 6 Li s + 131 -5.164325 7 Li s 32 -3.672590 2 H s + 42 3.207295 3 H s 14 2.720540 1 Li s + 95 -2.696602 6 Li px 66 2.672747 5 Li px + 69 2.642716 5 Li s 112 2.584011 6 Li dxx + + Vector 93 Occ=0.000000D+00 E= 5.706831D-01 + MO Center= 1.2D-01, -1.5D-01, -3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 21.640518 7 Li s 102 -13.633264 6 Li s + 73 -5.815718 5 Li s 52 -4.110660 4 H s + 127 2.961799 7 Li s 53 -2.859275 4 H s + 97 -2.653870 6 Li pz 42 2.590287 3 H s + 117 2.571637 6 Li dzz 126 2.576190 7 Li pz + + Vector 94 Occ=0.000000D+00 E= 5.764438D-01 + MO Center= 2.0D-01, 2.1D-01, 2.3D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 3.086895 6 Li pz 126 -3.086951 7 Li pz + 67 -2.953770 5 Li py 125 2.953917 7 Li py + 66 2.882868 5 Li px 95 -2.882962 6 Li px + 113 -2.425174 6 Li dxy 142 2.425140 7 Li dxy + 85 2.320553 5 Li dxz 143 -2.320515 7 Li dxz + + Vector 95 Occ=0.000000D+00 E= 5.764440D-01 + MO Center= -3.0D-01, -7.6D-02, 5.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.562821 1 Li px 124 -3.563232 7 Li px + 28 -2.799045 1 Li dyz 145 2.798971 7 Li dyz + 8 -2.448697 1 Li py 96 2.448780 6 Li py + 26 1.923575 1 Li dxz 114 -1.923525 6 Li dxz + 97 1.869994 6 Li pz 126 -1.869948 7 Li pz + + Vector 96 Occ=0.000000D+00 E= 5.764440D-01 + MO Center= 9.8D-02, -1.3D-01, -2.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.473942 1 Li pz 68 -3.474206 5 Li pz + 25 -2.729031 1 Li dxy 84 2.728987 5 Li dxy + 8 -2.697626 1 Li py 96 2.697834 6 Li py + 66 -2.160687 5 Li px 95 2.160839 6 Li px + 26 2.119312 1 Li dxz 114 -2.119219 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 6.629451D-01 + MO Center= -4.0D-01, -4.6D-01, -6.1D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.656157 1 Li s 73 -15.155413 5 Li s + 6 -11.501116 1 Li s 102 -9.732825 6 Li s + 7 -6.888087 1 Li px 8 -6.741502 1 Li py + 131 -6.767899 7 Li s 9 -6.473892 1 Li pz + 65 5.506164 5 Li s 66 -3.937388 5 Li px + + Vector 98 Occ=0.000000D+00 E= 6.629568D-01 + MO Center= 6.9D-01, 1.1D-01, -7.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.075420 5 Li s 102 -23.898315 6 Li s + 65 -9.835005 5 Li s 94 8.680909 6 Li s + 131 -7.243197 7 Li s 68 -6.375286 5 Li pz + 67 5.818209 5 Li py 97 -5.807897 6 Li pz + 96 5.249652 6 Li py 66 4.996553 5 Li px + + Vector 99 Occ=0.000000D+00 E= 6.629634D-01 + MO Center= -2.8D-01, 3.5D-01, 6.8D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 30.527555 7 Li s 102 -19.081758 6 Li s + 123 -11.087800 7 Li s 73 -8.186449 5 Li s + 94 6.930433 6 Li s 124 -6.800323 7 Li px + 125 6.557839 7 Li py 126 6.020738 7 Li pz + 95 -4.755045 6 Li px 96 4.511893 6 Li py + + Vector 100 Occ=0.000000D+00 E= 9.395588D-01 + MO Center= 2.6D-03, 2.0D-02, -5.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.392008 1 Li py 96 -1.391847 6 Li py + 97 -1.037460 6 Li pz 126 1.037347 7 Li pz + 27 0.903136 1 Li dyy 115 -0.903039 6 Li dyy + 9 -0.800979 1 Li pz 68 0.800911 5 Li pz + 117 0.673092 6 Li dzz 146 -0.673014 7 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.395588D-01 + MO Center= 1.8D-02, -7.2D-03, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.323785 1 Li px 124 -1.323583 7 Li px + 9 -1.215726 1 Li pz 68 1.215636 5 Li pz + 24 0.858849 1 Li dxx 141 -0.858763 7 Li dxx + 67 0.797965 5 Li py 125 -0.797924 7 Li py + 29 -0.788762 1 Li dzz 88 0.788723 5 Li dzz + + Vector 102 Occ=0.000000D+00 E= 9.395588D-01 + MO Center= -2.1D-02, -1.3D-02, -8.8D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.365444 5 Li px 95 -1.365437 6 Li px + 67 -1.152763 5 Li py 125 1.152725 7 Li py + 97 0.901180 6 Li pz 126 -0.901185 7 Li pz + 83 -0.885892 5 Li dxx 112 0.885898 6 Li dxx + 86 0.747912 5 Li dyy 144 -0.747884 7 Li dyy + + Vector 103 Occ=0.000000D+00 E= 9.501009D-01 + MO Center= 7.1D-07, 1.2D-06, 1.5D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.944197 1 Li s 65 3.944048 5 Li s + 94 3.943995 6 Li s 123 3.943928 7 Li s + 24 -1.635235 1 Li dxx 27 -1.635214 1 Li dyy + 29 -1.635231 1 Li dzz 83 -1.635250 5 Li dxx + 86 -1.635245 5 Li dyy 88 -1.635231 5 Li dzz + + Vector 104 Occ=0.000000D+00 E= 9.652815D-01 + MO Center= 8.0D-02, -9.8D-02, -1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.954681 7 Li s 127 6.007684 7 Li s + 52 5.105022 4 H s 102 -4.339847 6 Li s + 98 -3.749003 6 Li s 42 -3.185679 3 H s + 73 -1.858308 5 Li s 69 -1.605327 5 Li s + 123 1.496646 7 Li s 53 -1.467019 4 H s + + Vector 105 Occ=0.000000D+00 E= 9.652825D-01 + MO Center= -1.9D-01, -3.0D-02, 1.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.160638 5 Li s 102 -5.446120 6 Li s + 69 5.322291 5 Li s 98 -4.705031 6 Li s + 32 4.522633 2 H s 42 -3.998159 3 H s + 131 -1.650523 7 Li s 127 -1.425953 7 Li s + 65 1.325979 5 Li s 33 -1.299657 2 H s + + Vector 106 Occ=0.000000D+00 E= 9.652842D-01 + MO Center= 1.1D-01, 1.3D-01, 1.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.207224 1 Li s 10 6.227632 1 Li s + 149 5.292081 8 H s 73 -3.464149 5 Li s + 69 -2.993307 5 Li s 32 -2.543703 2 H s + 102 -2.217629 6 Li s 98 -1.916015 6 Li s + 42 -1.628225 3 H s 6 1.551801 1 Li s + + Vector 107 Occ=0.000000D+00 E= 1.024299D+00 + MO Center= -4.0D-07, -2.4D-07, -7.3D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.666124 1 Li dzz 88 0.666139 5 Li dzz + 117 0.666124 6 Li dzz 146 0.666129 7 Li dzz + 27 -0.539052 1 Li dyy 86 -0.539046 5 Li dyy + 115 -0.539064 6 Li dyy 144 -0.539065 7 Li dyy + 19 0.510797 1 Li dxy 78 0.510797 5 Li dxy + + Vector 108 Occ=0.000000D+00 E= 1.024299D+00 + MO Center= 2.0D-07, -1.8D-07, 1.3D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.695804 1 Li dxx 83 0.695812 5 Li dxx + 112 0.695816 6 Li dxx 141 0.695826 7 Li dxx + 22 0.533560 1 Li dyz 81 -0.533561 5 Li dyz + 110 -0.533560 6 Li dyz 139 0.533559 7 Li dyz + 27 -0.457956 1 Li dyy 86 -0.457957 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.099282D+00 + MO Center= 6.2D-07, 1.4D-07, 2.8D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.521601 1 Li dyz 81 -0.521603 5 Li dyz + 110 -0.521603 6 Li dyz 139 0.521602 7 Li dyz + 7 -0.461261 1 Li px 24 -0.463039 1 Li dxx + 66 0.461270 5 Li px 83 -0.463043 5 Li dxx + 95 0.461275 6 Li px 112 -0.463045 6 Li dxx + + Vector 110 Occ=0.000000D+00 E= 1.099282D+00 + MO Center= -3.9D-07, 1.6D-07, 1.1D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.514226 1 Li dxy 78 0.514226 5 Li dxy + 107 -0.514232 6 Li dxy 136 -0.514232 7 Li dxy + 9 -0.454762 1 Li pz 29 -0.456498 1 Li dzz + 68 -0.454790 5 Li pz 88 -0.456505 5 Li dzz + 97 0.454732 6 Li pz 117 -0.456495 6 Li dzz + + Vector 111 Occ=0.000000D+00 E= 1.129602D+00 + MO Center= -2.3D-02, 3.0D-02, 6.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 5.632330 7 Li s 102 -3.600702 6 Li s + 53 -1.864297 4 H s 73 -1.586393 5 Li s + 52 1.367510 4 H s 43 1.191857 3 H s + 123 1.138272 7 Li s 42 -0.874250 3 H s + 94 -0.727693 6 Li s 22 -0.584327 1 Li dyz + + Vector 112 Occ=0.000000D+00 E= 1.129602D+00 + MO Center= 6.2D-02, 1.3D-02, -9.0D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.161358 5 Li s 102 -4.345300 6 Li s + 33 -1.708489 2 H s 43 1.438355 3 H s + 131 -1.286950 7 Li s 32 1.253241 2 H s + 42 -1.055094 3 H s 65 1.043175 5 Li s + 94 -0.878248 6 Li s 19 -0.617130 1 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.129603D+00 + MO Center= -3.9D-02, -4.3D-02, -5.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.926592 1 Li s 73 -2.528285 5 Li s + 150 -1.961947 8 H s 102 -1.924393 6 Li s + 131 -1.473916 7 Li s 149 1.439208 8 H s + 6 1.198013 1 Li s 33 0.836957 2 H s + 43 0.637001 3 H s 32 -0.613981 2 H s + + Vector 114 Occ=0.000000D+00 E= 1.252756D+00 + MO Center= 3.4D-02, 3.9D-02, 4.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.017480 1 Li s 73 -3.207987 5 Li s + 102 -2.258091 6 Li s 10 -1.937334 1 Li s + 149 1.944574 8 H s 131 -1.551398 7 Li s + 28 -0.996964 1 Li dyz 26 -0.960188 1 Li dxz + 25 -0.910770 1 Li dxy 32 -0.888935 2 H s + + Vector 115 Occ=0.000000D+00 E= 1.252756D+00 + MO Center= -5.8D-02, -8.4D-03, 5.8D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.010745 5 Li s 102 -5.335399 6 Li s + 32 1.665300 2 H s 69 -1.658978 5 Li s + 42 -1.478170 3 H s 98 1.472522 6 Li s + 131 -1.397419 7 Li s 84 -0.960461 5 Li dxy + 113 -0.891882 6 Li dxy 85 0.850205 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.252756D+00 + MO Center= 2.4D-02, -3.0D-02, -5.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.778789 7 Li s 102 -4.091323 6 Li s + 73 -1.969320 5 Li s 52 1.877882 4 H s + 127 -1.870647 7 Li s 42 -1.133378 3 H s + 98 1.129017 6 Li s 145 -1.003352 7 Li dyz + 143 0.938272 7 Li dxz 124 -0.876577 7 Li px + + Vector 117 Occ=0.000000D+00 E= 1.340082D+00 + MO Center= -1.2D-07, -5.3D-07, -8.7D-07, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.384988 1 Li s 65 3.385051 5 Li s + 94 3.385066 6 Li s 123 3.385085 7 Li s + 33 3.141118 2 H s 43 3.141116 3 H s + 53 3.141113 4 H s 150 3.141122 8 H s + 32 -2.583356 2 H s 42 -2.583350 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.393922D+00 + MO Center= 1.6D-01, 1.6D-01, 1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.321507 5 Li px 95 -1.321526 6 Li px + 97 1.319025 6 Li pz 126 -1.319037 7 Li pz + 67 -1.310683 5 Li py 125 1.310714 7 Li py + 87 -0.862786 5 Li dyz 113 -0.861170 6 Li dxy + 116 0.862791 6 Li dyz 142 0.861172 7 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.393922D+00 + MO Center= 7.4D-02, -1.2D-01, -1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.492988 1 Li pz 68 -1.493058 5 Li pz + 8 -1.275367 1 Li py 96 1.275439 6 Li py + 25 -0.974749 1 Li dxy 84 0.974764 5 Li dxy + 66 -0.915672 5 Li px 95 0.915699 6 Li px + 26 0.832673 1 Li dxz 114 -0.832688 6 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.393922D+00 + MO Center= -2.4D-01, -3.9D-02, 3.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.598304 1 Li px 124 -1.598411 7 Li px + 28 -1.043519 1 Li dyz 145 1.043542 7 Li dyz + 8 -0.987663 1 Li py 96 0.987688 6 Li py + 22 0.862494 1 Li dyz 139 -0.862502 7 Li dyz + 97 0.856145 6 Li pz 126 -0.856131 7 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.406774D+00 + MO Center= -6.9D-06, -1.5D-06, -3.8D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.543658 1 Li dzz 82 0.543782 5 Li dzz + 111 0.543551 6 Li dzz 140 0.543605 7 Li dzz + 39 0.485714 2 H pz 49 -0.485771 3 H pz + 59 -0.485776 4 H pz 156 0.485694 8 H pz + 21 -0.441757 1 Li dyy 80 -0.441637 5 Li dyy + + Vector 122 Occ=0.000000D+00 E= 1.406774D+00 + MO Center= -3.3D-07, -2.0D-06, 8.0D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.568872 1 Li dxx 77 0.568910 5 Li dxx + 106 0.568925 6 Li dxx 135 0.569035 7 Li dxx + 37 -0.508341 2 H px 47 -0.508341 3 H px + 57 0.508334 4 H px 154 0.508312 8 H px + 21 -0.372749 1 Li dyy 80 -0.372722 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.408830D+00 + MO Center= -2.5D-01, -2.8D-01, -3.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.004890 1 Li s 65 -5.734134 5 Li s + 14 -5.426957 1 Li s 10 3.825950 1 Li s + 94 -3.685419 6 Li s 29 -2.839960 1 Li dzz + 27 -2.754299 1 Li dyy 24 -2.708316 1 Li dxx + 73 2.592119 5 Li s 123 -2.585795 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.408831D+00 + MO Center= 4.2D-01, 6.9D-02, -4.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.271463 5 Li s 94 -9.043415 6 Li s + 73 -4.642860 5 Li s 102 4.087732 6 Li s + 69 3.273695 5 Li s 98 -2.882250 6 Li s + 123 -2.763008 7 Li s 83 -2.602803 5 Li dxx + 112 2.388158 6 Li dxx 86 -2.340242 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.408833D+00 + MO Center= -1.7D-01, 2.1D-01, 4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.560360 7 Li s 94 -7.252105 6 Li s + 131 -5.225139 7 Li s 127 3.684562 7 Li s + 102 3.277918 6 Li s 65 -3.093918 5 Li s + 146 -2.807065 7 Li dzz 144 -2.633248 7 Li dyy + 141 -2.554685 7 Li dxx 98 -2.311459 6 Li s + + Vector 126 Occ=0.000000D+00 E= 1.523772D+00 + MO Center= 2.4D-01, 2.4D-01, 2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.039172 6 Li pz 126 -1.039164 7 Li pz + 67 -1.026554 5 Li py 125 1.026537 7 Li py + 66 1.018877 5 Li px 95 -1.018868 6 Li px + 113 -0.905533 6 Li dxy 142 0.905535 7 Li dxy + 85 0.894547 5 Li dxz 143 -0.894551 7 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.523772D+00 + MO Center= -3.4D-01, -9.5D-02, 7.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.230567 1 Li px 124 -1.230521 7 Li px + 28 -1.072317 1 Li dyz 145 1.072329 7 Li dyz + 8 -0.847164 1 Li py 96 0.847153 6 Li py + 26 0.738247 1 Li dxz 114 -0.738250 6 Li dxz + 18 -0.682787 1 Li dxx 97 0.679725 6 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.523772D+00 + MO Center= 1.0D-01, -1.5D-01, -3.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.199651 1 Li pz 68 -1.199623 5 Li pz + 25 -1.045402 1 Li dxy 84 1.045409 5 Li dxy + 8 -0.931724 1 Li py 96 0.931694 6 Li py + 26 0.811908 1 Li dxz 114 -0.811915 6 Li dxz + 66 -0.721164 5 Li px 95 0.721146 6 Li px + + Vector 129 Occ=0.000000D+00 E= 1.568953D+00 + MO Center= -1.5D-06, -5.2D-06, -8.3D-06, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.034675 1 Li s 65 13.034518 5 Li s + 94 13.034454 6 Li s 123 13.034375 7 Li s + 24 -4.395131 1 Li dxx 27 -4.395130 1 Li dyy + 29 -4.395127 1 Li dzz 83 -4.395090 5 Li dxx + 86 -4.395092 5 Li dyy 88 -4.395083 5 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.578770D+00 + MO Center= 2.7D-01, 3.0D-01, 3.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.074382 1 Li s 6 6.888728 1 Li s + 73 -5.753467 5 Li s 102 -4.183607 6 Li s + 131 -3.137310 7 Li s 65 -3.031669 5 Li s + 29 -2.700754 1 Li dzz 27 -2.645247 1 Li dyy + 24 -2.608247 1 Li dxx 94 -2.204474 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.578771D+00 + MO Center= -4.4D-01, -8.8D-02, 5.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.335435 5 Li s 102 -9.652030 6 Li s + 65 5.971581 5 Li s 94 -5.084836 6 Li s + 131 -2.889861 7 Li s 83 -2.506051 5 Li dxx + 86 -2.267006 5 Li dyy 112 2.244090 6 Li dxx + 88 -2.122214 5 Li dzz 115 1.886031 6 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.578771D+00 + MO Center= 1.7D-01, -2.1D-01, -4.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 12.467005 7 Li s 102 -7.933271 6 Li s + 123 6.567207 7 Li s 94 -4.178877 6 Li s + 73 -3.462789 5 Li s 146 -2.661199 7 Li dzz + 144 -2.503185 7 Li dyy 141 -2.418645 7 Li dxx + 117 1.955622 6 Li dzz 53 -1.917859 4 H s + + Vector 133 Occ=0.000000D+00 E= 1.678256D+00 + MO Center= -1.5D-05, -4.0D-05, -6.0D-05, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.887581 1 Li s 65 9.885887 5 Li s + 94 9.885271 6 Li s 123 9.884519 7 Li s + 24 -3.440457 1 Li dxx 27 -3.440452 1 Li dyy + 29 -3.440451 1 Li dzz 83 -3.439731 5 Li dxx + 86 -3.439734 5 Li dyy 88 -3.439720 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.715556D+00 + MO Center= -4.6D-01, -5.3D-01, -7.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.465906 1 Li s 6 14.448655 1 Li s + 73 -9.377136 5 Li s 24 -7.916453 1 Li dxx + 27 -7.915555 1 Li dyy 29 -7.913878 1 Li dzz + 65 -6.961445 5 Li s 102 -5.957699 6 Li s + 94 -4.423330 6 Li s 131 -4.131175 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.715559D+00 + MO Center= 7.9D-01, 1.2D-01, -7.9D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.623451 5 Li s 102 -14.724777 6 Li s + 65 12.337530 5 Li s 94 -10.929114 6 Li s + 83 -6.754343 5 Li dxx 86 -6.759374 5 Li dyy + 88 -6.762792 5 Li dzz 112 5.981382 6 Li dxx + 115 5.988258 6 Li dyy 117 5.991698 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.715560D+00 + MO Center= -3.3D-01, 4.0D-01, 7.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 18.782502 7 Li s 123 13.939796 7 Li s + 102 -11.719491 6 Li s 94 -8.697071 6 Li s + 141 -7.638564 7 Li dxx 144 -7.637101 7 Li dyy + 146 -7.633832 7 Li dzz 73 -5.036219 5 Li s + 112 4.768959 6 Li dxx 115 4.767481 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.854812D+00 + MO Center= 7.5D-06, 9.7D-06, 1.0D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.366033 2 H s 43 2.366035 3 H s + 53 2.366035 4 H s 150 2.366045 8 H s + 10 -1.776731 1 Li s 69 -1.776752 5 Li s + 98 -1.776764 6 Li s 127 -1.776778 7 Li s + 6 1.657628 1 Li s 65 1.657622 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.901880D+00 + MO Center= 5.0D-01, 5.5D-01, 6.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.318225 1 Li s 73 -3.681006 5 Li s + 102 -3.127522 6 Li s 148 -2.603691 8 H s + 131 -2.509696 7 Li s 149 2.140876 8 H s + 150 -1.518543 8 H s 147 1.479338 8 H s + 10 1.107128 1 Li s 31 1.028578 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.901881D+00 + MO Center= -7.9D-01, -1.5D-01, 1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.128665 5 Li s 102 -6.879666 6 Li s + 31 -2.271162 2 H s 41 1.922180 3 H s + 32 1.867456 2 H s 131 -1.694722 7 Li s + 42 -1.580506 3 H s 33 -1.324631 2 H s + 30 1.290405 2 H s 43 1.121099 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.901881D+00 + MO Center= 2.9D-01, -4.0D-01, -7.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.842619 7 Li s 102 -5.499723 6 Li s + 73 -2.780205 5 Li s 51 -2.470539 4 H s + 52 2.031393 4 H s 41 1.536566 3 H s + 53 -1.440934 4 H s 50 1.403684 4 H s + 42 -1.263436 3 H s 127 1.050641 7 Li s + + Vector 141 Occ=0.000000D+00 E= 4.164739D+00 + MO Center= -1.3D-02, 4.9D-01, 1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.649205 3 H py 152 0.649212 8 H py + 8 0.593904 1 Li py 96 -0.593900 6 Li py + 48 0.518076 3 H py 155 -0.518082 8 H py + 12 -0.359614 1 Li py 100 0.359622 6 Li py + 36 0.338139 2 H pz 153 -0.338142 8 H pz + + Vector 142 Occ=0.000000D+00 E= 4.164739D+00 + MO Center= 3.4D-01, -1.6D-01, 3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.570028 4 H px 151 0.570033 8 H px + 36 0.554403 2 H pz 153 -0.554409 8 H pz + 7 0.521473 1 Li px 124 -0.521467 7 Li px + 9 -0.507177 1 Li pz 68 0.507174 5 Li pz + 57 0.454892 4 H px 154 -0.454896 8 H px + + Vector 143 Occ=0.000000D+00 E= 4.164739D+00 + MO Center= -3.2D-01, -3.3D-01, -3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.532767 2 H py 55 0.532768 4 H py + 34 0.529437 2 H px 44 -0.529438 3 H px + 46 0.528445 3 H pz 56 -0.528445 4 H pz + 67 -0.487386 5 Li py 125 0.487383 7 Li py + 66 0.484338 5 Li px 95 -0.484336 6 Li px + + Vector 144 Occ=0.000000D+00 E= 4.208991D+00 + MO Center= -1.5D-01, 2.0D-01, 3.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.426297 7 Li s 127 -1.403572 7 Li s + 52 -1.276275 4 H s 94 -0.917299 6 Li s + 98 0.902688 6 Li s 146 -0.835233 7 Li dzz + 42 0.820817 3 H s 144 -0.755763 7 Li dyy + 131 0.745552 7 Li s 141 -0.702123 7 Li dxx + + Vector 145 Occ=0.000000D+00 E= 4.208991D+00 + MO Center= 4.2D-01, 9.4D-02, -6.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.325498 5 Li s 69 -1.304396 5 Li s + 32 -1.186083 2 H s 94 -1.096701 6 Li s + 98 1.079236 6 Li s 42 0.981349 3 H s + 83 -0.815370 5 Li dxx 112 0.741674 6 Li dxx + 73 0.692792 5 Li s 86 -0.688978 5 Li dyy + + Vector 146 Occ=0.000000D+00 E= 4.208991D+00 + MO Center= -2.7D-01, -2.9D-01, -3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.510615 1 Li s 10 -1.486593 1 Li s + 149 -1.351738 8 H s 29 -0.825183 1 Li dzz + 27 -0.809274 1 Li dyy 24 -0.794236 1 Li dxx + 14 0.789430 1 Li s 2 -0.719859 1 Li s + 65 -0.600934 5 Li s 69 0.591371 5 Li s + + Vector 147 Occ=0.000000D+00 E= 4.252949D+00 + MO Center= -1.0D-05, -6.3D-06, -6.6D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.543263 2 H px 44 0.543263 3 H px + 54 -0.543261 4 H px 151 -0.543254 8 H px + 37 -0.505234 2 H px 47 -0.505234 3 H px + 57 0.505232 4 H px 154 0.505225 8 H px + 7 0.403486 1 Li px 66 -0.403485 5 Li px + + Vector 148 Occ=0.000000D+00 E= 4.252949D+00 + MO Center= -4.1D-06, -9.9D-06, -1.0D-05, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.474098 2 H pz 46 -0.474100 3 H pz + 56 -0.474102 4 H pz 153 0.474092 8 H pz + 35 0.466858 2 H py 45 -0.466857 3 H py + 55 0.466860 4 H py 152 -0.466851 8 H py + 39 -0.440911 2 H pz 49 0.440912 3 H pz + + Vector 149 Occ=0.000000D+00 E= 4.332465D+00 + MO Center= 6.1D-01, 6.1D-01, 5.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.008875 1 Li s 149 2.183133 8 H s + 131 -1.398355 7 Li s 102 -1.363186 6 Li s + 6 1.323430 1 Li s 73 -1.247334 5 Li s + 150 -1.129398 8 H s 52 -0.761488 4 H s + 42 -0.742346 3 H s 154 -0.710148 8 H px + + Vector 150 Occ=0.000000D+00 E= 4.332466D+00 + MO Center= 6.5D-02, -7.1D-02, -8.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.389732 7 Li s 102 3.142543 6 Li s + 52 -1.845859 4 H s 42 1.711270 3 H s + 123 -1.118978 7 Li s 94 1.037389 6 Li s + 53 0.954920 4 H s 43 -0.885293 3 H s + 59 -0.670532 4 H pz 49 0.638672 3 H pz + + Vector 151 Occ=0.000000D+00 E= 4.332466D+00 + MO Center= -6.8D-01, -5.3D-01, 3.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.801256 5 Li s 102 -2.085087 6 Li s + 32 2.069999 2 H s 131 -1.623606 7 Li s + 65 1.254854 5 Li s 42 -1.135449 3 H s + 33 -1.070871 2 H s 52 -0.884133 4 H s + 37 0.700496 2 H px 94 -0.688320 6 Li s + + Vector 152 Occ=0.000000D+00 E= 4.444614D+00 + MO Center= -3.8D-06, -4.5D-06, -4.7D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.651734 2 H s 43 1.651734 3 H s + 53 1.651735 4 H s 150 1.651727 8 H s + 32 -1.465303 2 H s 42 -1.465304 3 H s + 52 -1.465305 4 H s 149 -1.465289 8 H s + 6 1.434242 1 Li s 65 1.434240 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.519364D+00 + MO Center= 1.4D-06, 1.6D-07, -1.0D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.781231 1 Li s 60 0.781233 5 Li s + 89 0.781232 6 Li s 118 0.781231 7 Li s + 33 0.743206 2 H s 43 0.743207 3 H s + 53 0.743208 4 H s 150 0.743202 8 H s + 2 -0.717691 1 Li s 61 -0.717694 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.597326D+00 + MO Center= 7.5D-01, 3.9D-01, -3.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.246640 5 Li s 65 -3.454550 5 Li s + 102 -2.489311 6 Li s 94 2.024968 6 Li s + 69 1.888550 5 Li s 61 -1.474895 5 Li s + 60 1.407451 5 Li s 98 -1.107019 6 Li s + 67 0.931222 5 Li py 68 -0.930470 5 Li pz + + Vector 155 Occ=0.000000D+00 E= 4.597326D+00 + MO Center= 9.3D-02, -5.1D-01, 2.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.605560 6 Li s 94 -2.933019 6 Li s + 14 -2.736598 1 Li s 6 2.226267 1 Li s + 131 -2.001008 7 Li s 123 1.627681 7 Li s + 98 1.603438 6 Li s 90 -1.252232 6 Li s + 10 -1.217065 1 Li s 89 1.194969 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.597326D+00 + MO Center= -8.5D-01, 1.1D-01, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.816708 7 Li s 14 -3.325224 1 Li s + 123 -3.104740 7 Li s 6 2.705093 1 Li s + 127 1.697316 7 Li s 10 -1.478830 1 Li s + 119 -1.325547 7 Li s 118 1.264931 7 Li s + 2 1.154921 1 Li s 1 -1.102109 1 Li s center of mass @@ -1396,18 +2510,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 0 1 -0.000001 -0.000000 -0.000000 0.000000 + 1 1 0 0 -0.000004 -0.000002 -0.000002 -0.000000 + 1 0 1 0 -0.000004 -0.000002 -0.000002 -0.000000 + 1 0 0 1 -0.000004 -0.000002 -0.000002 0.000000 - 2 2 0 0 -15.608536 -30.358087 -30.358087 45.107637 - 2 1 1 0 0.000006 0.000004 0.000004 -0.000002 - 2 1 0 1 0.000004 0.000003 0.000003 -0.000001 - 2 0 2 0 -15.608536 -30.358087 -30.358087 45.107638 - 2 0 1 1 0.000001 0.000001 0.000001 -0.000000 - 2 0 0 2 -15.608536 -30.358087 -30.358087 45.107639 + 2 2 0 0 -15.719903 -30.413770 -30.413770 45.107637 + 2 1 1 0 0.000008 0.000005 0.000005 -0.000002 + 2 1 0 1 0.000007 0.000004 0.000004 -0.000001 + 2 0 2 0 -15.719903 -30.413770 -30.413770 45.107638 + 2 0 1 1 0.000006 0.000003 0.000003 -0.000000 + 2 0 0 2 -15.719903 -30.413771 -30.413771 45.107639 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -1423,28 +2598,359 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.643140 -1.643141 -1.643141 0.010693 0.010693 0.010693 - 2 h -1.782464 -1.782464 1.782463 0.007958 0.007958 -0.007958 - 3 h -1.782464 1.782463 -1.782464 0.007958 -0.007958 0.007958 - 4 h 1.782463 -1.782464 -1.782464 -0.007958 0.007958 0.007958 - 5 li 1.643141 1.643141 -1.643141 -0.010693 -0.010693 0.010693 - 6 li 1.643141 -1.643141 1.643141 -0.010693 0.010693 -0.010693 - 7 li -1.643141 1.643141 1.643141 0.010693 -0.010693 -0.010693 - 8 h 1.782463 1.782463 1.782463 -0.007958 -0.007958 -0.007958 + 1 li -1.643140 -1.643141 -1.643141 0.010812 0.010812 0.010812 + 2 h -1.782464 -1.782464 1.782463 0.007949 0.007949 -0.007949 + 3 h -1.782464 1.782463 -1.782464 0.007949 -0.007949 0.007949 + 4 h 1.782463 -1.782464 -1.782464 -0.007949 0.007949 0.007949 + 5 li 1.643141 1.643141 -1.643141 -0.010812 -0.010812 0.010812 + 6 li 1.643141 -1.643141 1.643141 -0.010812 0.010812 -0.010812 + 7 li -1.643141 1.643141 1.643141 0.010812 -0.010812 -0.010812 + 8 h 1.782463 1.782463 1.782463 -0.007949 -0.007949 -0.007949 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.97 | + | CPU | 0.00 | 0.60 | ---------------------------------------- - | WALL | 0.01 | 6.98 | + | WALL | 0.00 | 0.61 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -30.23403506 0.0D+00 0.01069 0.00943 0.00000 0.00000 44.1 +@ 0 -30.23417770 0.0D+00 0.00642 0.00133 0.00000 0.00000 7.1 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.81575 -0.00496 + 2 Stretch 1 3 1.81575 -0.00496 + 3 Stretch 1 4 1.81575 -0.00496 + 4 Stretch 1 5 2.45935 -0.00642 + 5 Stretch 1 6 2.45935 -0.00642 + 6 Stretch 1 7 2.45935 -0.00642 + 7 Stretch 2 6 1.81575 -0.00496 + 8 Stretch 2 7 1.81575 -0.00496 + 9 Stretch 3 5 1.81575 -0.00496 + 10 Stretch 3 7 1.81575 -0.00496 + 11 Stretch 4 5 1.81575 -0.00496 + 12 Stretch 4 6 1.81575 -0.00496 + 13 Stretch 5 6 2.45935 -0.00642 + 14 Stretch 5 7 2.45935 -0.00642 + 15 Stretch 5 8 1.81575 -0.00496 + 16 Stretch 6 7 2.45935 -0.00642 + 17 Stretch 6 8 1.81575 -0.00496 + 18 Stretch 7 8 1.81575 -0.00496 + 19 Bend 1 2 6 85.25492 0.00023 + 20 Bend 1 2 7 85.25493 0.00023 + 21 Bend 1 3 5 85.25492 0.00023 + 22 Bend 1 3 7 85.25492 0.00023 + 23 Bend 1 4 5 85.25492 0.00023 + 24 Bend 1 4 6 85.25492 0.00023 + 25 Bend 1 5 3 47.37254 -0.00011 + 26 Bend 1 5 4 47.37254 -0.00011 + 27 Bend 1 5 6 60.00000 -0.00000 + 28 Bend 1 5 7 60.00000 -0.00000 + 29 Bend 1 5 8 93.29188 -0.00015 + 30 Bend 1 6 2 47.37254 -0.00011 + 31 Bend 1 6 4 47.37254 -0.00011 + 32 Bend 1 6 5 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5 1 2 7 42.80910 0.00010 + 267 Torsion 5 1 3 7 -85.61820 -0.00019 + 268 Torsion 5 1 4 6 85.61820 0.00019 + 269 Torsion 5 1 6 7 70.52878 0.00000 + 270 Torsion 5 1 6 8 35.26439 0.00000 + 271 Torsion 5 1 7 6 -70.52878 -0.00000 + 272 Torsion 5 1 7 8 -35.26439 -0.00000 + 273 Torsion 5 3 1 6 42.80910 0.00010 + 274 Torsion 5 3 1 7 85.61820 0.00019 + 275 Torsion 5 3 7 6 -42.80910 -0.00010 + 276 Torsion 5 3 7 8 4.66565 -0.00022 + 277 Torsion 5 4 1 6 -85.61820 -0.00019 + 278 Torsion 5 4 1 7 -42.80910 -0.00010 + 279 Torsion 5 4 6 7 42.80910 0.00010 + 280 Torsion 5 4 6 8 -4.66565 0.00022 + 281 Torsion 5 6 1 7 -70.52878 -0.00000 + 282 Torsion 5 6 2 7 -42.80910 -0.00010 + 283 Torsion 5 6 7 8 -57.89911 0.00014 + 284 Torsion 5 6 8 7 85.61820 0.00019 + 285 Torsion 5 7 1 6 70.52878 0.00000 + 286 Torsion 5 7 2 6 42.80910 0.00010 + 287 Torsion 5 7 6 8 57.89911 -0.00014 + 288 Torsion 5 7 8 6 -85.61820 -0.00019 + 289 Torsion 5 8 6 7 -85.61820 -0.00019 + 290 Torsion 5 8 7 6 85.61820 0.00019 + 291 Torsion 6 1 2 7 85.61820 0.00019 + 292 Torsion 6 1 3 7 -42.80910 -0.00010 + 293 Torsion 6 1 5 7 -70.52878 -0.00000 + 294 Torsion 6 1 5 8 -35.26439 -0.00000 + 295 Torsion 6 1 7 8 35.26439 0.00000 + 296 Torsion 6 2 1 7 -85.61820 -0.00019 + 297 Torsion 6 2 7 8 -4.66565 0.00022 + 298 Torsion 6 4 1 7 42.80910 0.00010 + 299 Torsion 6 4 5 7 -42.80910 -0.00010 + 300 Torsion 6 4 5 8 4.66565 -0.00022 + 301 Torsion 6 5 1 7 70.52878 0.00000 + 302 Torsion 6 5 3 7 42.80910 0.00010 + 303 Torsion 6 5 7 8 57.89911 -0.00014 + 304 Torsion 6 5 8 7 -85.61820 -0.00019 + 305 Torsion 6 7 5 8 -57.89911 0.00014 + 306 Torsion 6 8 5 7 85.61820 0.00019 + 307 Torsion 7 1 5 8 35.26439 0.00000 + 308 Torsion 7 1 6 8 -35.26439 -0.00000 + 309 Torsion 7 2 6 8 4.66565 -0.00022 + 310 Torsion 7 3 5 8 -4.66565 0.00022 + 311 Torsion 7 5 6 8 -57.89911 0.00014 + 312 Torsion 7 6 5 8 57.89911 -0.00014 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -1477,9 +2983,9 @@ 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 -------------- @@ -1504,7 +3010,7 @@ 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. @@ -1516,933 +3022,1636 @@ 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: 43.1 - Time prior to 1st pass: 43.1 + Time after variat. SCF: 7.7 + Time prior to 1st pass: 7.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000132241620 + Grid integrated density: 16.000129947858 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2367515275 -5.54D+01 9.06D-04 1.96D-04 46.3 - Grid integrated density: 16.000132438659 + d= 0,ls=0.0,diis 1 -30.2363980005 -5.54D+01 5.09D-04 1.61D-04 8.0 + Grid integrated density: 16.000130062462 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2367762380 -2.47D-05 6.66D-04 2.82D-05 49.6 - Grid integrated density: 16.000132762715 + d= 0,ls=0.0,diis 2 -30.2364030377 -5.04D-06 1.18D-03 5.71D-05 8.3 + Grid integrated density: 16.000130739138 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2367796142 -3.38D-06 3.40D-04 1.22D-05 52.8 - Grid integrated density: 16.000132473049 + d= 0,ls=0.0,diis 3 -30.2364217315 -1.87D-05 4.43D-04 1.65D-05 8.6 + Grid integrated density: 16.000130360840 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2367837704 -4.16D-06 4.21D-05 5.81D-07 56.0 - Grid integrated density: 16.000132564089 + d= 0,ls=0.0,diis 4 -30.2364219002 -1.69D-07 1.01D-04 3.93D-07 8.9 + Grid integrated density: 16.000130428144 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2367839082 -1.38D-07 1.52D-05 3.14D-09 59.2 - Grid integrated density: 16.000132555971 + d= 0,ls=0.0,diis 5 -30.2364219791 -7.89D-08 4.79D-05 3.51D-09 9.2 + Grid integrated density: 16.000130422400 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2367839091 -8.52D-10 3.50D-06 1.78D-10 62.4 + d= 0,ls=0.0,diis 6 -30.2364219793 -2.20D-10 7.04D-06 3.21D-10 9.5 - Total DFT energy = -30.236783909056 - One electron energy = -91.942243303224 - Coulomb energy = 43.025012098858 - Exchange-Corr. energy = -6.488953541904 - Nuclear repulsion energy = 25.169400837215 + Total DFT energy = -30.236421979319 + One electron energy = -91.971681345673 + Coulomb energy = 43.040768395805 + Exchange-Corr. energy = -6.489699143198 + Nuclear repulsion energy = 25.184190113748 - Numeric. integr. density = 16.000132555971 + Numeric. integr. density = 16.000130422400 - Total iterative time = 19.4s + Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.598951D+00 - MO Center= -4.3D-06, -6.8D-06, -9.6D-06, r^2= 2.4D+00 + Vector 1 Occ=2.000000D+00 E=-1.598674D+00 + MO Center= -1.6D-05, -1.2D-05, -1.0D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.291199 1 Li s 60 0.291195 5 Li s - 89 0.291194 6 Li s 118 0.291193 7 Li s - 2 0.217356 1 Li s 61 0.217354 5 Li s - 90 0.217354 6 Li s 119 0.217353 7 Li s + 1 0.291194 1 Li s 60 0.291184 5 Li s + 89 0.291185 6 Li s 118 0.291186 7 Li s + 2 0.217445 1 Li s 61 0.217439 5 Li s + 90 0.217439 6 Li s 119 0.217440 7 Li s + 6 0.055924 1 Li s 65 0.055938 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.596256D+00 - MO Center= -5.1D-01, -5.5D-01, -6.6D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-1.596021D+00 + MO Center= -6.2D-01, -5.6D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.504635 1 Li s 2 0.368209 1 Li s - 14 0.269572 1 Li s 60 -0.215764 5 Li s - 89 -0.158731 6 Li s 61 -0.157433 5 Li s + 1 0.506662 1 Li s 2 0.369662 1 Li s + 14 0.269260 1 Li s 118 -0.194729 7 Li s + 89 -0.160765 6 Li s 60 -0.151183 5 Li s + 119 -0.142075 7 Li s 90 -0.117294 6 Li s + 61 -0.110304 5 Li s 131 -0.103502 7 Li s - Vector 3 Occ=2.000000D+00 E=-1.596256D+00 - MO Center= 7.6D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.596021D+00 + MO Center= -2.3D-01, 4.0D-01, 6.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.445807 5 Li s 89 -0.351189 6 Li s - 61 0.325285 5 Li s 90 -0.256246 6 Li s - 73 0.238075 5 Li s 102 -0.187545 6 Li s + 118 0.464293 7 Li s 119 0.338749 7 Li s + 89 -0.303259 6 Li s 131 0.246614 7 Li s + 90 -0.221258 6 Li s 60 -0.187353 5 Li s + 102 -0.161086 6 Li s 61 -0.136693 5 Li s + 73 -0.099513 5 Li s 127 0.090555 7 Li s - Vector 4 Occ=2.000000D+00 E=-1.596256D+00 - MO Center= -2.6D-01, 3.1D-01, 8.0D-01, r^2= 1.6D+00 + Vector 4 Occ=2.000000D+00 E=-1.596021D+00 + MO Center= 8.5D-01, 1.6D-01, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.470392 7 Li s 119 0.343223 7 Li s - 89 -0.330122 6 Li s 131 0.251175 7 Li s - 90 -0.240874 6 Li s 102 -0.176273 6 Li s + 60 0.446699 5 Li s 89 -0.373746 6 Li s + 61 0.325913 5 Li s 90 -0.272686 6 Li s + 73 0.237237 5 Li s 102 -0.198491 6 Li s + 69 0.087118 5 Li s 98 -0.072890 6 Li s + 118 -0.063317 7 Li s 83 -0.048275 5 Li dxx - Vector 5 Occ=2.000000D+00 E=-2.010247D-01 - MO Center= -9.1D-08, -2.1D-07, -3.2D-07, r^2= 3.2D+00 + Vector 5 Occ=2.000000D+00 E=-2.017430D-01 + MO Center= 3.2D-07, 1.3D-07, -1.3D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.197936 1 Li s 65 0.197938 5 Li s - 94 0.197939 6 Li s 123 0.197939 7 Li s + 6 0.198653 1 Li s 65 0.198659 5 Li s + 94 0.198657 6 Li s 123 0.198657 7 Li s + 32 0.132139 2 H s 42 0.132138 3 H s + 52 0.132137 4 H s 149 0.132134 8 H s + 31 0.126823 2 H s 41 0.126823 3 H s - Vector 6 Occ=2.000000D+00 E=-1.399598D-01 - MO Center= 2.5D-01, -3.1D-01, -7.9D-01, r^2= 3.5D+00 + Vector 6 Occ=2.000000D+00 E=-1.398713D-01 + MO Center= 7.9D-01, 2.9D-01, 2.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.379076 7 Li s 131 0.354138 7 Li s - 52 0.309281 4 H s 98 -0.265160 6 Li s - 102 -0.247721 6 Li s 51 0.225489 4 H s - 42 -0.216331 3 H s 41 -0.157720 3 H s + 14 0.473505 1 Li s 10 0.470456 1 Li s + 127 -0.336173 7 Li s 131 -0.337436 7 Li s + 149 0.314729 8 H s 52 -0.225046 4 H s + 148 0.223608 8 H s 51 -0.159899 4 H s + 147 0.144462 8 H s 6 -0.140722 1 Li s - Vector 7 Occ=2.000000D+00 E=-1.399598D-01 - MO Center= -7.5D-01, -2.3D-01, 1.5D-01, r^2= 3.7D+00 + Vector 7 Occ=2.000000D+00 E=-1.398713D-01 + MO Center= -1.5D-01, 2.5D-01, -7.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.359149 5 Li s 73 0.336050 5 Li s - 32 0.292932 2 H s 98 -0.282604 6 Li s - 102 -0.264432 6 Li s 42 -0.230506 3 H s - 31 0.213565 2 H s 41 -0.168054 3 H s + 98 0.449710 6 Li s 102 0.449807 6 Li s + 127 -0.347693 7 Li s 131 -0.347427 7 Li s + 42 0.301249 3 H s 52 -0.232941 4 H s + 41 0.214048 3 H s 51 -0.165512 4 H s + 14 -0.144973 1 Li s 10 -0.144248 1 Li s - Vector 8 Occ=2.000000D+00 E=-1.399598D-01 - MO Center= 4.9D-01, 5.4D-01, 6.4D-01, r^2= 3.3D+00 + Vector 8 Occ=2.000000D+00 E=-1.398713D-01 + MO Center= -6.4D-01, -5.4D-01, 5.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.406580 1 Li s 14 0.382037 1 Li s - 149 0.331357 8 H s 148 0.241570 8 H s - 69 -0.173828 5 Li s 73 -0.163368 5 Li s - 147 0.155568 8 H s + 69 0.506543 5 Li s 73 0.505828 5 Li s + 32 0.339431 2 H s 31 0.241182 2 H s + 98 -0.213496 6 Li s 102 -0.212691 6 Li s + 127 -0.159572 7 Li s 131 -0.159081 7 Li s + 30 0.155813 2 H s 65 -0.151814 5 Li s - Vector 9 Occ=0.000000D+00 E=-4.115168D-02 - MO Center= 1.2D-05, 2.1D-05, 3.0D-05, r^2= 2.7D+01 + Vector 9 Occ=0.000000D+00 E=-5.180888D-02 + MO Center= -2.8D-04, -2.1D-04, -1.4D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.364508 2 H s 43 0.364517 3 H s - 53 0.364524 4 H s 150 0.364478 8 H s - 10 -0.308519 1 Li s 69 -0.309185 5 Li s - 98 -0.309366 6 Li s 127 -0.309536 7 Li s - 131 -0.174392 7 Li s 102 -0.173282 6 Li s + 33 -0.233622 2 H s 43 -0.233624 3 H s + 53 -0.233624 4 H s 150 -0.233624 8 H s + 69 0.231436 5 Li s 98 0.230853 6 Li s + 127 0.230248 7 Li s 10 0.227395 1 Li s + 11 -0.220823 1 Li px 12 -0.220775 1 Li py - Vector 10 Occ=0.000000D+00 E=-3.003261D-02 - MO Center= -5.0D-01, 6.1D-01, 1.4D+00, r^2= 2.8D+01 + Vector 10 Occ=0.000000D+00 E=-4.236695D-02 + MO Center= -1.3D+00, -1.2D+00, -1.1D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.155680 7 Li s 102 -4.866577 6 Li s - 127 -2.317214 7 Li s 73 -1.740087 5 Li s - 98 1.576499 6 Li s 128 -0.748258 7 Li px - 129 0.707844 7 Li py 132 0.617583 7 Li px - 130 0.602085 7 Li pz 99 -0.580466 6 Li px + 10 5.248202 1 Li s 14 -4.557635 1 Li s + 127 -2.167469 7 Li s 131 1.886700 7 Li s + 98 -1.701263 6 Li s 102 1.479876 6 Li s + 13 1.377714 1 Li pz 69 -1.378646 5 Li s + 12 1.350237 1 Li py 11 1.310502 1 Li px - Vector 11 Occ=0.000000D+00 E=-3.003251D-02 - MO Center= 1.4D+00, 3.7D-01, -2.3D-01, r^2= 2.8D+01 + Vector 11 Occ=0.000000D+00 E=-4.236509D-02 + MO Center= -2.9D-01, 4.3D-01, 1.6D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.655075 5 Li s 102 -5.419897 6 Li s - 69 -2.153865 5 Li s 131 -2.008403 7 Li s - 98 1.754245 6 Li s 14 0.773236 1 Li s - 72 -0.738846 5 Li pz 101 -0.648334 6 Li pz - 127 0.650393 7 Li s 71 0.644738 5 Li py + 127 4.620102 7 Li s 131 -4.023606 7 Li s + 98 -3.732038 6 Li s 102 3.251828 6 Li s + 128 1.347834 7 Li px 69 -1.256167 5 Li s + 129 -1.209432 7 Li py 99 1.170482 6 Li px + 73 1.095392 5 Li s 100 -1.032012 6 Li py - Vector 12 Occ=0.000000D+00 E=-3.003227D-02 - MO Center= -8.9D-01, -9.8D-01, -1.2D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.236455D-02 + MO Center= 1.6D+00, 7.3D-01, -5.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.614689 1 Li s 73 -3.381191 5 Li s - 10 -2.460480 1 Li s 102 -2.378056 6 Li s - 131 -1.855413 7 Li s 69 1.092864 5 Li s - 98 0.767709 6 Li s 11 -0.751431 1 Li px - 12 -0.733965 1 Li py 13 -0.700025 1 Li pz + 69 4.924776 5 Li s 73 -4.295467 5 Li s + 98 -3.304020 6 Li s 102 2.878938 6 Li s + 72 1.376396 5 Li pz 127 -1.304748 7 Li s + 71 -1.292138 5 Li py 131 1.134621 7 Li s + 70 -1.121754 5 Li px 101 1.052725 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.129718D-02 - MO Center= 3.0D-04, 7.5D-04, 3.4D-03, r^2= 4.1D+01 + Vector 13 Occ=0.000000D+00 E=-2.162360D-02 + MO Center= 1.1D+00, 9.3D-01, 8.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.619474 6 Li pz 134 -0.619416 7 Li pz - 17 0.614250 1 Li pz 76 0.612914 5 Li pz - 75 0.372449 5 Li py 16 -0.369755 1 Li py - 104 -0.368436 6 Li py 133 0.369961 7 Li py - 101 -0.337134 6 Li pz 130 -0.337167 7 Li pz + 10 2.093748 1 Li s 150 -1.835197 8 H s + 14 0.875533 1 Li s 127 -0.867579 7 Li s + 72 0.782632 5 Li pz 100 0.774230 6 Li py + 53 0.759104 4 H s 128 0.761261 7 Li px + 98 -0.672723 6 Li s 43 0.588709 3 H s - Vector 14 Occ=0.000000D+00 E=-1.129718D-02 - MO Center= 1.1D-03, 1.6D-03, 2.3D-05, r^2= 4.1D+01 + Vector 14 Occ=0.000000D+00 E=-2.162255D-02 + MO Center= 2.4D-01, -3.7D-01, -1.3D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.569639 1 Li px 74 -0.570350 5 Li px - 103 -0.570900 6 Li px 132 0.567714 7 Li px - 75 0.499421 5 Li py 133 0.500609 7 Li py - 16 -0.496380 1 Li py 104 -0.496319 6 Li py - 11 0.310374 1 Li px 70 -0.310967 5 Li px + 127 1.833040 7 Li s 53 -1.619438 4 H s + 98 -1.462519 6 Li s 43 1.291652 3 H s + 11 0.731105 1 Li px 71 -0.687657 5 Li py + 131 0.643569 7 Li s 101 -0.626964 6 Li pz + 70 0.609241 5 Li px 12 -0.565430 1 Li py - Vector 15 Occ=0.000000D+00 E=-1.098102D-02 - MO Center= 9.9D-01, 1.1D+00, 1.3D+00, r^2= 4.2D+01 + Vector 15 Occ=0.000000D+00 E=-2.162225D-02 + MO Center= -1.3D+00, -5.6D-01, 4.5D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.130062 1 Li s 73 -3.547501 5 Li s - 102 -2.558764 6 Li s 10 2.096740 1 Li s - 131 -2.023614 7 Li s 150 -0.943529 8 H s - 69 -0.914358 5 Li s 98 -0.658609 6 Li s - 132 0.649677 7 Li px 104 0.611450 6 Li py + 69 1.937701 5 Li s 33 -1.715325 2 H s + 98 -1.323743 6 Li s 43 1.172482 3 H s + 13 0.755733 1 Li pz 129 -0.732251 7 Li py + 99 -0.679066 6 Li px 73 0.645676 5 Li s + 130 0.553563 7 Li pz 12 -0.529775 1 Li py - Vector 16 Occ=0.000000D+00 E=-1.097996D-02 - MO Center= -1.5D+00, -4.2D-01, 2.6D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.006402D-02 + MO Center= -1.3D-03, -3.6D-04, -7.8D-05, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.031314 5 Li s 102 -5.678468 6 Li s - 131 -2.108456 7 Li s 69 1.830083 5 Li s - 98 -1.477781 6 Li s 33 -0.827303 2 H s - 14 0.755674 1 Li s 17 0.743685 1 Li pz - 134 0.705068 7 Li pz 43 0.667718 3 H s + 74 -0.553271 5 Li px 103 -0.553690 6 Li px + 15 0.549059 1 Li px 132 0.548306 7 Li px + 11 0.405076 1 Li px 70 -0.405957 5 Li px + 99 -0.406100 6 Li px 128 0.404783 7 Li px + 16 -0.370388 1 Li py 133 0.371456 7 Li py - Vector 17 Occ=0.000000D+00 E=-1.097957D-02 - MO Center= 5.4D-01, -6.6D-01, -1.6D+00, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-2.006402D-02 + MO Center= -1.6D-04, -7.4D-04, -6.5D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.481943 7 Li s 102 -5.112131 6 Li s - 127 1.953803 7 Li s 73 -1.826534 5 Li s - 98 -1.335711 6 Li s 53 -0.884442 4 H s - 15 0.699502 1 Li px 74 0.631173 5 Li px - 75 -0.610776 5 Li py 43 0.605071 3 H s + 17 0.532237 1 Li pz 105 -0.533224 6 Li pz + 134 -0.532511 7 Li pz 76 0.528309 5 Li pz + 75 0.426564 5 Li py 133 0.423661 7 Li py + 16 -0.420693 1 Li py 104 -0.420806 6 Li py + 13 0.391403 1 Li pz 72 0.390228 5 Li pz - Vector 18 Occ=0.000000D+00 E= 1.452806D-03 - MO Center= -3.7D-05, -2.7D-05, -1.7D-05, r^2= 5.9D+01 + Vector 18 Occ=0.000000D+00 E=-2.839333D-03 + MO Center= -4.1D-05, -4.1D-05, -4.0D-05, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.487814 1 Li s 73 0.489114 5 Li s - 102 0.489159 6 Li s 131 0.489213 7 Li s - 33 -0.441472 2 H s 43 -0.441469 3 H s - 53 -0.441466 4 H s 150 -0.441481 8 H s - 11 0.352392 1 Li px 12 0.352414 1 Li py + 33 2.008088 2 H s 43 2.008057 3 H s + 53 2.008032 4 H s 150 2.007946 8 H s + 11 -1.049044 1 Li px 12 -1.048513 1 Li py + 13 -1.047649 1 Li pz 70 1.040214 5 Li px + 71 1.040546 5 Li py 72 -1.043171 5 Li pz - Vector 19 Occ=0.000000D+00 E= 9.795674D-03 - MO Center= -1.6D+00, -2.0D+00, -2.8D+00, r^2= 7.0D+01 + Vector 19 Occ=0.000000D+00 E= 5.061943D-04 + MO Center= -1.1D-02, 2.1D-02, -4.3D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 67.544336 1 Li s 73 -34.030788 5 Li s - 102 -21.159513 6 Li s 131 -12.351520 7 Li s - 15 7.347358 1 Li px 16 7.286924 1 Li py - 17 7.031502 1 Li pz 74 4.662102 5 Li px - 75 4.286059 5 Li py 103 3.680947 6 Li px + 76 -5.051351 5 Li pz 17 4.881273 1 Li pz + 132 2.817592 7 Li px 15 -2.781755 1 Li px + 103 2.548464 6 Li px 74 -2.511785 5 Li px + 133 2.334770 7 Li py 75 -2.298481 5 Li py + 104 2.232580 6 Li py 16 -2.197127 1 Li py - Vector 20 Occ=0.000000D+00 E= 9.800400D-03 - MO Center= 2.7D+00, 6.9D-01, -4.8D-01, r^2= 7.7D+01 + Vector 20 Occ=0.000000D+00 E= 5.063872D-04 + MO Center= -2.5D-01, -3.2D-01, 1.4D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 58.346282 5 Li s 102 -47.774667 6 Li s - 131 -21.253512 7 Li s 14 10.682972 1 Li s - 76 7.621620 5 Li pz 105 6.249768 6 Li pz - 75 -5.957045 5 Li py 104 -5.532850 6 Li py - 74 -5.144854 5 Li px 134 4.190825 7 Li pz + 104 4.523541 6 Li py 16 -4.424641 1 Li py + 132 -4.179290 7 Li px 15 4.115938 1 Li px + 105 2.773904 6 Li pz 134 -2.774122 7 Li pz + 100 1.920440 6 Li py 12 -1.897510 1 Li py + 128 -1.774962 7 Li px 11 1.760480 1 Li px - Vector 21 Occ=0.000000D+00 E= 9.802035D-03 - MO Center= -1.2D+00, 1.1D+00, 3.0D+00, r^2= 7.3D+01 + Vector 21 Occ=0.000000D+00 E= 5.068573D-04 + MO Center= 2.7D-01, 3.1D-01, 2.9D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 63.825472 7 Li s 102 -44.237332 6 Li s - 73 -11.460331 5 Li s 14 -8.128716 1 Li s - 132 7.666464 7 Li px 133 -7.076423 7 Li py - 104 -5.779196 6 Li py 134 -5.738527 7 Li pz - 103 5.643370 6 Li px 74 2.784379 5 Li px + 75 -4.170974 5 Li py 133 4.158367 7 Li py + 105 4.081126 6 Li pz 134 -4.073910 7 Li pz + 74 3.910354 5 Li px 103 -3.902778 6 Li px + 71 -1.781229 5 Li py 129 1.778475 7 Li py + 101 1.742495 6 Li pz 130 -1.740699 7 Li pz - Vector 22 Occ=0.000000D+00 E= 1.004574D-02 - MO Center= 3.2D-01, 2.7D-01, 2.1D-01, r^2= 6.5D+01 + Vector 22 Occ=0.000000D+00 E= 4.711149D-03 + MO Center= -2.3D-02, -1.7D-02, -1.2D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 6.000121 5 Li px 103 -5.981622 6 Li px - 75 -5.582104 5 Li py 133 5.509258 7 Li py - 105 4.595310 6 Li pz 134 -4.589071 7 Li pz - 104 -1.491339 6 Li py 16 1.418453 1 Li py - 70 1.173476 5 Li px 99 -1.174436 6 Li px + 33 3.932313 2 H s 43 3.931592 3 H s + 53 3.930881 4 H s 150 3.927436 8 H s + 10 -1.892439 1 Li s 127 -1.818974 7 Li s + 98 -1.804098 6 Li s 69 -1.789599 5 Li s + 11 -1.590530 1 Li px 12 -1.589634 1 Li py - Vector 23 Occ=0.000000D+00 E= 1.004663D-02 - MO Center= 5.8D-02, -3.1D-01, 1.2D-01, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E= 7.718890D-03 + MO Center= -2.4D+00, -2.0D+00, -1.9D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.634967 1 Li py 104 -6.159677 6 Li py - 105 -4.501403 6 Li pz 134 4.224860 7 Li pz - 17 -4.057460 1 Li pz 76 3.781179 5 Li pz - 102 3.136682 6 Li s 103 -2.691837 6 Li px - 15 -2.588253 1 Li px 74 2.482735 5 Li px + 14 55.924695 1 Li s 131 -23.372090 7 Li s + 102 -17.981948 6 Li s 73 -14.574206 5 Li s + 17 6.237455 1 Li pz 16 6.120170 1 Li py + 15 5.937511 1 Li px 134 3.416281 7 Li pz + 133 3.303195 7 Li py 105 2.946467 6 Li pz - Vector 24 Occ=0.000000D+00 E= 1.004698D-02 - MO Center= -2.7D-01, 2.1D-01, -8.0D-02, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E= 7.725930D-03 + MO Center= -5.2D-01, 7.9D-01, 2.9D+00, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.404706 1 Li px 132 -5.756135 7 Li px - 17 -5.355914 1 Li pz 76 5.042533 5 Li pz - 75 3.771518 5 Li py 133 -3.720578 7 Li py - 73 -3.307618 5 Li s 134 -3.015690 7 Li pz - 131 2.975038 7 Li s 105 2.702368 6 Li pz + 131 48.705964 7 Li s 102 -39.035165 6 Li s + 73 -13.861356 5 Li s 132 6.000606 7 Li px + 133 -5.404943 7 Li py 103 5.166650 6 Li px + 104 -4.559103 6 Li py 134 -4.564020 7 Li pz + 14 4.189580 1 Li s 105 3.077949 6 Li pz - Vector 25 Occ=0.000000D+00 E= 1.456858D-02 - MO Center= -1.6D-03, -2.7D-03, -3.9D-03, r^2= 6.6D+01 + Vector 25 Occ=0.000000D+00 E= 7.727973D-03 + MO Center= 2.9D+00, 1.3D+00, -1.0D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.804794 2 H s 43 2.804942 3 H s - 53 2.805081 4 H s 150 2.804302 8 H s - 17 -1.433896 1 Li pz 15 -1.425681 1 Li px - 16 -1.429039 1 Li py 76 -1.407072 5 Li pz - 104 -1.395996 6 Li py 11 -1.387418 1 Li px + 73 51.576773 5 Li s 102 -35.084480 6 Li s + 131 -13.154171 7 Li s 76 6.097446 5 Li pz + 75 -5.779315 5 Li py 74 -5.049326 5 Li px + 105 4.666266 6 Li pz 104 -4.333413 6 Li py + 14 -3.337179 1 Li s 134 2.755503 7 Li pz - Vector 26 Occ=0.000000D+00 E= 2.116593D-02 - MO Center= 7.9D-01, 8.6D-01, 1.0D+00, r^2= 7.5D+01 + Vector 26 Occ=0.000000D+00 E= 1.589360D-02 + MO Center= 1.2D+00, 9.9D-01, 9.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 149.103766 1 Li s 73 -65.159961 5 Li s - 102 -46.878132 6 Li s 131 -37.069790 7 Li s - 15 13.943247 1 Li px 16 13.544324 1 Li py - 17 12.811160 1 Li pz 10 9.010062 1 Li s - 74 8.607891 5 Li px 75 8.221089 5 Li py + 14 147.327959 1 Li s 131 -61.719624 7 Li s + 102 -47.297857 6 Li s 73 -38.314161 5 Li s + 10 14.415151 1 Li s 17 13.665271 1 Li pz + 16 13.305421 1 Li py 15 12.727069 1 Li px + 134 8.271800 7 Li pz 133 7.911210 7 Li py - Vector 27 Occ=0.000000D+00 E= 2.121033D-02 - MO Center= -1.2D+00, -3.4D-01, 2.1D-01, r^2= 7.6D+01 + Vector 27 Occ=0.000000D+00 E= 1.599113D-02 + MO Center= 2.6D-01, -4.0D-01, -1.4D+00, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 130.447796 5 Li s 102 -105.584887 6 Li s - 131 -38.983493 7 Li s 14 14.119163 1 Li s - 76 14.031127 5 Li pz 105 12.475896 6 Li pz - 75 -11.940365 5 Li py 104 -10.342998 6 Li py - 74 -9.283048 5 Li px 134 8.237532 7 Li pz + 131 129.167929 7 Li s 102 -103.274080 6 Li s + 73 -37.183579 5 Li s 132 13.783663 7 Li px + 127 12.584977 7 Li s 103 12.153200 6 Li px + 133 -11.832853 7 Li py 14 11.288712 1 Li s + 104 -10.205072 6 Li py 98 -10.064512 6 Li s - Vector 28 Occ=0.000000D+00 E= 2.122655D-02 - MO Center= 4.3D-01, -5.3D-01, -1.3D+00, r^2= 7.5D+01 + Vector 28 Occ=0.000000D+00 E= 1.602017D-02 + MO Center= -1.4D+00, -6.1D-01, 4.9D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 139.595390 7 Li s 102 -95.188633 6 Li s - 73 -34.226556 5 Li s 132 14.009549 7 Li px - 133 -13.071578 7 Li py 103 11.203431 6 Li px - 134 -10.649519 7 Li pz 104 -10.234195 6 Li py - 14 -10.178910 1 Li s 127 8.387200 7 Li s + 73 136.901037 5 Li s 102 -93.471870 6 Li s + 131 -34.547663 7 Li s 76 13.771871 5 Li pz + 69 13.323977 5 Li s 75 -12.736639 5 Li py + 105 11.034508 6 Li pz 74 -10.365268 5 Li px + 104 -10.002854 6 Li py 98 -9.094298 6 Li s - Vector 29 Occ=0.000000D+00 E= 2.184172D-02 - MO Center= -2.0D-04, -2.1D-03, -5.7D-04, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E= 2.037530D-02 + MO Center= -9.6D-04, -5.6D-04, -4.6D-05, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.063836 6 Li py 16 1.053411 1 Li py - 133 -1.023716 7 Li py 75 -1.018174 5 Li py - 71 0.563789 5 Li py 129 0.562287 7 Li py - 12 -0.559317 1 Li py 100 -0.556502 6 Li py - 74 0.537677 5 Li px 132 -0.535037 7 Li px + 15 0.939400 1 Li px 132 0.940894 7 Li px + 74 -0.933915 5 Li px 103 -0.931669 6 Li px + 16 -0.903295 1 Li py 104 -0.906366 6 Li py + 75 0.901607 5 Li py 133 0.898737 7 Li py + 11 -0.514744 1 Li px 70 0.515410 5 Li px - Vector 30 Occ=0.000000D+00 E= 2.184172D-02 - MO Center= -1.2D-03, -7.2D-05, -2.6D-03, r^2= 5.2D+01 + Vector 30 Occ=0.000000D+00 E= 2.037531D-02 + MO Center= -6.4D-04, -6.2D-04, -7.4D-04, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -0.935213 5 Li pz 17 -0.926650 1 Li pz - 132 0.920043 7 Li px 15 0.895745 1 Li px - 103 -0.894149 6 Li px 105 0.885758 6 Li pz - 74 -0.873198 5 Li px 134 0.873077 7 Li pz - 130 -0.493082 7 Li pz 101 -0.489757 6 Li pz + 17 1.061684 1 Li pz 76 1.066518 5 Li pz + 105 -1.059486 6 Li pz 134 -1.059235 7 Li pz + 13 -0.584864 1 Li pz 72 -0.582274 5 Li pz + 101 0.584456 6 Li pz 130 0.584602 7 Li pz + 16 -0.563869 1 Li py 104 -0.562803 6 Li py - Vector 31 Occ=0.000000D+00 E= 3.829327D-02 - MO Center= -2.3D-01, -2.6D-01, -3.2D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.225336D-02 + MO Center= -1.3D-01, -9.9D-02, -7.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 142.718716 1 Li s 73 -62.470578 5 Li s - 102 -44.853525 6 Li s 131 -35.394701 7 Li s - 10 19.512291 1 Li s 15 14.554790 1 Li px - 16 14.275224 1 Li py 17 13.744715 1 Li pz - 69 -8.530976 5 Li s 74 8.213621 5 Li px + 14 134.917183 1 Li s 131 -56.514450 7 Li s + 102 -43.352238 6 Li s 73 -35.046281 5 Li s + 10 25.300842 1 Li s 17 13.743618 1 Li pz + 16 13.530407 1 Li py 15 13.162611 1 Li px + 127 -10.538487 7 Li s 98 -8.072772 6 Li s - Vector 32 Occ=0.000000D+00 E= 3.835598D-02 - MO Center= 3.8D-01, 9.6D-02, -7.0D-02, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E= 3.237865D-02 + MO Center= -3.7D-02, 2.7D-02, 1.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 125.566611 5 Li s 102 -101.592264 6 Li s - 131 -37.667617 7 Li s 69 17.110646 5 Li s - 76 14.194563 5 Li pz 98 -13.839380 6 Li s - 14 13.693245 1 Li s 75 -12.602327 5 Li py - 105 12.278564 6 Li pz 104 -10.728145 6 Li py + 131 119.735821 7 Li s 102 -95.633185 6 Li s + 73 -34.544595 5 Li s 127 22.426366 7 Li s + 98 -17.870599 6 Li s 132 13.515860 7 Li px + 133 -12.092705 7 Li py 103 11.534393 6 Li px + 14 10.444736 1 Li s 104 -10.240652 6 Li py - Vector 33 Occ=0.000000D+00 E= 3.837914D-02 - MO Center= -1.4D-01, 1.6D-01, 3.9D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.241619D-02 + MO Center= 1.5D-01, 6.1D-02, -8.4D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 134.646951 7 Li s 102 -91.891113 6 Li s - 73 -32.877354 5 Li s 127 18.322864 7 Li s - 132 14.473103 7 Li px 133 -13.749678 7 Li py - 98 -12.506631 6 Li s 134 -11.939799 7 Li pz - 103 11.074464 6 Li px 104 -10.382853 6 Li py + 73 127.292002 5 Li s 102 -86.990009 6 Li s + 131 -32.019268 7 Li s 69 23.780416 5 Li s + 98 -16.308671 6 Li s 76 13.826270 5 Li pz + 75 -13.010620 5 Li py 74 -11.342518 5 Li px + 105 10.504815 6 Li pz 104 -9.850462 6 Li py - Vector 34 Occ=0.000000D+00 E= 4.159705D-02 - MO Center= -1.3D-03, -2.1D-03, -3.0D-03, r^2= 4.7D+01 + Vector 34 Occ=0.000000D+00 E= 3.247482D-02 + MO Center= -1.2D-02, -8.4D-03, -4.5D-04, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.303866 2 H s 43 5.305161 3 H s - 53 5.306382 4 H s 150 5.299106 8 H s - 69 -4.155785 5 Li s 98 -4.161475 6 Li s - 127 -4.166865 7 Li s 10 -4.134857 1 Li s - 11 -2.001684 1 Li px 12 -2.000184 1 Li py + 33 4.782750 2 H s 43 4.755325 3 H s + 53 4.742960 4 H s 150 4.717273 8 H s + 69 -4.332796 5 Li s 98 -4.061390 6 Li s + 127 -3.942905 7 Li s 10 -3.721397 1 Li s + 73 -1.886472 5 Li s 70 1.767975 5 Li px - Vector 35 Occ=0.000000D+00 E= 4.408709D-02 - MO Center= 2.7D-01, 2.9D-01, 3.2D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E= 3.710740D-02 + MO Center= 2.9D-01, 3.1D-01, 2.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.928767 6 Li pz 134 -6.920187 7 Li pz - 75 -6.631303 5 Li py 133 6.601955 7 Li py - 74 6.346197 5 Li px 103 -6.327272 6 Li px - 101 -3.157109 6 Li pz 130 3.159494 7 Li pz - 71 3.022413 5 Li py 129 -3.030751 7 Li py + 75 -7.749658 5 Li py 133 7.770892 7 Li py + 74 7.559730 5 Li px 103 -7.570267 6 Li px + 105 7.477404 6 Li pz 134 -7.492327 7 Li pz + 71 2.925591 5 Li py 129 -2.911312 7 Li py + 70 -2.838601 5 Li px 99 2.831453 6 Li px - Vector 36 Occ=0.000000D+00 E= 4.408763D-02 - MO Center= -3.5D-01, -1.9D-01, 1.2D-01, r^2= 6.2D+01 + Vector 36 Occ=0.000000D+00 E= 3.710831D-02 + MO Center= -1.6D-01, -3.8D-01, 1.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 7.606304 1 Li px 132 -7.517503 7 Li px - 16 -6.324617 1 Li py 104 6.285270 6 Li py - 105 4.300830 6 Li pz 134 -4.306539 7 Li pz - 128 3.476728 7 Li px 11 -3.451407 1 Li px - 133 -3.350644 7 Li py 75 3.311411 5 Li py + 16 8.930704 1 Li py 104 -8.800653 6 Li py + 15 -6.853340 1 Li px 132 6.781363 7 Li px + 105 -5.433014 6 Li pz 134 5.399016 7 Li pz + 103 -3.615084 6 Li px 74 3.543077 5 Li px + 100 3.403519 6 Li py 12 -3.314507 1 Li py - Vector 37 Occ=0.000000D+00 E= 4.408780D-02 - MO Center= 9.1D-02, -9.2D-02, -4.2D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E= 3.710850D-02 + MO Center= -9.7D-02, 1.0D-01, -4.0D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.037452 1 Li pz 76 -7.975613 5 Li pz - 16 -5.103843 1 Li py 104 5.050401 6 Li py - 74 -4.708038 5 Li px 103 4.660569 6 Li px - 13 -3.667162 1 Li pz 72 3.684726 5 Li pz - 75 -3.437422 5 Li py 133 3.384017 7 Li py + 17 9.166066 1 Li pz 76 -8.954847 5 Li pz + 15 -6.295636 1 Li px 132 6.235111 7 Li px + 75 -5.023959 5 Li py 133 4.994990 7 Li py + 74 -4.246101 5 Li px 103 4.185879 6 Li px + 72 3.500786 5 Li pz 13 -3.355282 1 Li pz - Vector 38 Occ=0.000000D+00 E= 4.724510D-02 - MO Center= -7.2D-01, -7.9D-01, -9.6D-01, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.865135D-02 + MO Center= -1.2D+00, -1.0D+00, -9.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 32.222681 1 Li s 14 -14.079015 1 Li s - 69 -14.069816 5 Li s 98 -10.134085 6 Li s - 127 -8.023832 7 Li s 11 6.436489 1 Li px - 12 6.354365 1 Li py 13 6.201160 1 Li pz - 73 6.147973 5 Li s 150 4.808879 8 H s + 14 52.303499 1 Li s 10 -27.855534 1 Li s + 131 -22.325925 7 Li s 102 -16.671226 6 Li s + 73 -13.305920 5 Li s 127 11.897520 7 Li s + 98 8.884769 6 Li s 69 7.078907 5 Li s + 17 5.664392 1 Li pz 16 5.531324 1 Li py - Vector 39 Occ=0.000000D+00 E= 4.724565D-02 - MO Center= 1.1D+00, 3.0D-01, -1.9D-01, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.865746D-02 + MO Center= -2.5D-01, 3.9D-01, 1.4D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 28.288418 5 Li s 98 -22.856841 6 Li s - 73 -12.276510 5 Li s 102 9.919907 6 Li s - 127 -8.484088 7 Li s 72 6.046303 5 Li pz - 71 -5.594486 5 Li py 101 5.119907 6 Li pz - 70 -5.033132 5 Li px 100 -4.670155 6 Li py + 131 46.247981 7 Li s 102 -37.426730 6 Li s + 127 -24.422722 7 Li s 98 19.770117 6 Li s + 73 -13.251192 5 Li s 69 7.002382 5 Li s + 132 5.505062 7 Li px 128 -5.051678 7 Li px + 133 -4.955184 7 Li py 103 4.810112 6 Li px - Vector 40 Occ=0.000000D+00 E= 4.724585D-02 - MO Center= -3.9D-01, 4.8D-01, 1.1D+00, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.865959D-02 + MO Center= 1.5D+00, 6.4D-01, -5.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 30.278289 7 Li s 98 -20.685355 6 Li s - 131 -13.106205 7 Li s 102 8.960862 6 Li s - 69 -7.396018 5 Li s 128 6.258648 7 Li px - 129 -6.054471 7 Li py 130 -5.534709 7 Li pz - 99 4.622676 6 Li px 53 4.514840 4 H s + 73 49.552074 5 Li s 102 -33.515586 6 Li s + 69 -26.107422 5 Li s 98 17.650645 6 Li s + 131 -12.594098 7 Li s 127 6.627186 7 Li s + 76 5.609800 5 Li pz 75 -5.362061 5 Li py + 72 -5.261405 5 Li pz 71 5.136319 5 Li py - Vector 41 Occ=0.000000D+00 E= 7.550948D-02 - MO Center= 3.7D-06, -1.7D-05, -4.3D-05, r^2= 2.6D+01 + Vector 41 Occ=0.000000D+00 E= 6.979193D-02 + MO Center= -4.9D-05, -1.4D-05, 5.3D-06, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.883124 1 Li pz 72 0.883130 5 Li pz - 101 -0.883181 6 Li pz 130 -0.883172 7 Li pz - 12 -0.738513 1 Li py 71 0.738562 5 Li py - 100 -0.738517 6 Li py 129 0.738524 7 Li py - 17 -0.618107 1 Li pz 76 -0.618240 5 Li pz + 11 0.841594 1 Li px 70 -0.841704 5 Li px + 99 -0.841729 6 Li px 128 0.841603 7 Li px + 12 -0.717600 1 Li py 71 0.717610 5 Li py + 100 -0.717562 6 Li py 129 0.717661 7 Li py + 15 -0.626612 1 Li px 74 0.625943 5 Li px - Vector 42 Occ=0.000000D+00 E= 7.550948D-02 - MO Center= -2.1D-05, -1.2D-05, 1.2D-06, r^2= 2.6D+01 + Vector 42 Occ=0.000000D+00 E= 6.979194D-02 + MO Center= -1.3D-05, -3.2D-05, -3.6D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.936258 1 Li px 70 -0.936282 5 Li px - 99 -0.936295 6 Li px 128 0.936276 7 Li px - 15 -0.655178 1 Li px 74 0.655159 5 Li px - 103 0.655178 6 Li px 132 -0.655386 7 Li px - 7 -0.621344 1 Li px 66 0.621359 5 Li px + 13 0.900248 1 Li pz 72 0.900163 5 Li pz + 101 -0.900285 6 Li pz 130 -0.900274 7 Li pz + 17 -0.669813 1 Li pz 76 -0.670481 5 Li pz + 105 0.669599 6 Li pz 134 0.669625 7 Li pz + 9 -0.625535 1 Li pz 68 -0.625542 5 Li pz - Vector 43 Occ=0.000000D+00 E= 9.219747D-02 - MO Center= -4.0D-01, -4.4D-01, -5.3D-01, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.533901D-02 + MO Center= -4.4D-01, -3.7D-01, -3.4D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 111.142201 1 Li s 73 -48.675891 5 Li s - 102 -34.906151 6 Li s 131 -27.560706 7 Li s - 15 10.524458 1 Li px 16 10.256975 1 Li py - 17 9.757577 1 Li pz 74 6.308998 5 Li px - 75 6.043942 5 Li py 150 -6.012776 8 H s + 14 114.933471 1 Li s 131 -48.061828 7 Li s + 102 -36.928442 6 Li s 73 -29.945326 5 Li s + 17 10.881682 1 Li pz 16 10.625282 1 Li py + 15 10.219282 1 Li px 10 -6.372062 1 Li s + 134 6.345195 7 Li pz 150 -6.338936 8 H s - Vector 44 Occ=0.000000D+00 E= 9.223036D-02 - MO Center= 6.2D-01, 1.7D-01, -1.1D-01, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 8.540023D-02 + MO Center= -9.7D-02, 1.5D-01, 5.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 97.688112 5 Li s 102 -79.053469 6 Li s - 131 -29.319572 7 Li s 14 10.684750 1 Li s - 76 10.509489 5 Li pz 105 9.256370 6 Li pz - 75 -9.067640 5 Li py 104 -7.806155 6 Li py - 74 -7.267948 5 Li px 134 5.898195 7 Li pz + 131 101.781999 7 Li s 102 -81.383653 6 Li s + 73 -29.203188 5 Li s 132 10.912128 7 Li px + 103 9.534381 6 Li px 133 -9.541395 7 Li py + 14 8.804280 1 Li s 104 -8.151803 6 Li py + 134 -7.649488 7 Li pz 74 5.990595 5 Li px - Vector 45 Occ=0.000000D+00 E= 9.224258D-02 - MO Center= -2.2D-01, 2.7D-01, 6.4D-01, r^2= 3.2D+01 + Vector 45 Occ=0.000000D+00 E= 8.541875D-02 + MO Center= 5.4D-01, 2.3D-01, -1.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 104.730482 7 Li s 102 -71.480204 6 Li s - 73 -25.571844 5 Li s 132 10.575509 7 Li px - 133 -9.932628 7 Li py 103 8.334344 6 Li px - 134 -8.273958 7 Li pz 14 -7.678273 1 Li s - 104 -7.685126 6 Li py 53 -5.629260 4 H s + 73 108.188891 5 Li s 102 -73.823395 6 Li s + 131 -27.382935 7 Li s 76 11.005769 5 Li pz + 75 -10.275734 5 Li py 105 8.679623 6 Li pz + 74 -8.594352 5 Li px 104 -7.935102 6 Li py + 14 -6.981969 1 Li s 69 -5.987120 5 Li s - Vector 46 Occ=0.000000D+00 E= 9.822844D-02 - MO Center= -9.5D-04, -1.5D-03, -2.1D-03, r^2= 3.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.914706D-02 + MO Center= -5.4D-03, -4.2D-03, -2.7D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 14.171911 2 H s 43 14.171782 3 H s - 53 14.171670 4 H s 150 14.171978 8 H s - 10 -11.832662 1 Li s 69 -11.812464 5 Li s - 98 -11.806962 6 Li s 127 -11.801840 7 Li s - 11 -2.976302 1 Li px 12 -2.976462 1 Li py + 33 14.735245 2 H s 43 14.733335 3 H s + 53 14.732389 4 H s 150 14.727936 8 H s + 10 -12.190095 1 Li s 69 -12.138430 5 Li s + 98 -12.143978 6 Li s 127 -12.151004 7 Li s + 11 -3.039251 1 Li px 12 -3.039204 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.044059D-01 - MO Center= 3.6D-01, 3.9D-01, 4.8D-01, r^2= 2.5D+01 + Vector 47 Occ=0.000000D+00 E= 9.631629D-02 + MO Center= 5.2D-01, 4.5D-01, 4.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 30.928432 1 Li s 14 -19.279160 1 Li s - 69 -13.519898 5 Li s 98 -9.725534 6 Li s - 73 8.424387 5 Li s 127 -7.705135 7 Li s - 150 -7.175196 8 H s 102 6.051388 6 Li s - 131 4.804338 7 Li s 6 4.664152 1 Li s + 14 -28.659839 1 Li s 10 28.031005 1 Li s + 131 11.877787 7 Li s 127 -11.642342 7 Li s + 102 9.146885 6 Li s 98 -8.965367 6 Li s + 73 7.636564 5 Li s 69 -7.467271 5 Li s + 150 -7.294889 8 H s 6 5.170178 1 Li s - Vector 48 Occ=0.000000D+00 E= 1.044387D-01 - MO Center= -5.5D-01, -1.5D-01, 9.6D-02, r^2= 2.5D+01 + Vector 48 Occ=0.000000D+00 E= 9.636295D-02 + MO Center= 1.3D-01, -2.0D-01, -6.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 27.158692 5 Li s 98 -21.945498 6 Li s - 73 -16.729687 5 Li s 102 13.516883 6 Li s - 127 -8.159410 7 Li s 33 -6.305431 2 H s - 43 5.097999 3 H s 72 5.101215 5 Li pz - 131 5.027360 7 Li s 101 4.713443 6 Li pz + 131 -25.134794 7 Li s 127 24.898686 7 Li s + 102 19.587716 6 Li s 98 -19.411300 6 Li s + 73 7.668598 5 Li s 69 -7.605011 5 Li s + 53 -6.489429 4 H s 43 5.063496 3 H s + 123 4.580736 7 Li s 128 4.497200 7 Li px - Vector 49 Occ=0.000000D+00 E= 1.044508D-01 - MO Center= 1.9D-01, -2.4D-01, -5.7D-01, r^2= 2.5D+01 + Vector 49 Occ=0.000000D+00 E= 9.637622D-02 + MO Center= -6.5D-01, -2.5D-01, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 29.073967 7 Li s 98 -19.869140 6 Li s - 131 -17.827425 7 Li s 102 12.189991 6 Li s - 69 -7.092599 5 Li s 53 -6.754266 4 H s - 128 4.925327 7 Li px 43 4.613311 3 H s - 129 -4.416474 7 Li py 73 4.352312 5 Li s + 73 -26.235776 5 Li s 69 26.099547 5 Li s + 102 18.475895 6 Li s 98 -18.366881 6 Li s + 33 -6.807895 2 H s 131 6.262415 7 Li s + 127 -6.219862 7 Li s 43 4.787711 3 H s + 65 4.797782 5 Li s 72 4.331366 5 Li pz - Vector 50 Occ=0.000000D+00 E= 1.119177D-01 - MO Center= -8.1D-05, -1.5D-04, -2.2D-04, r^2= 2.4D+01 + Vector 50 Occ=0.000000D+00 E= 1.102102D-01 + MO Center= 5.4D-05, 1.5D-05, -1.3D-05, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.912107 2 H s 43 7.913311 3 H s - 53 7.914439 4 H s 150 7.907665 8 H s - 10 -3.855766 1 Li s 69 -3.866633 5 Li s - 98 -3.869629 6 Li s 127 -3.872437 7 Li s - 11 -1.709831 1 Li px 12 -1.709338 1 Li py + 33 7.368350 2 H s 43 7.367408 3 H s + 53 7.366465 4 H s 150 7.361364 8 H s + 10 -3.424256 1 Li s 69 -3.437911 5 Li s + 98 -3.436143 6 Li s 127 -3.434523 7 Li s + 11 -1.548956 1 Li px 12 -1.549310 1 Li py - Vector 51 Occ=0.000000D+00 E= 1.482595D-01 - MO Center= 1.9D-01, 2.1D-01, 2.4D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.447377D-01 + MO Center= -2.8D-01, -1.4D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -2.571535 6 Li pz 130 2.571718 7 Li pz - 71 2.429311 5 Li py 129 -2.430018 7 Li py - 97 2.401264 6 Li pz 126 -2.401207 7 Li pz - 70 -2.331060 5 Li px 99 2.331500 6 Li px - 105 2.339603 6 Li pz 134 -2.339164 7 Li pz + 7 2.658546 1 Li px 11 -2.666920 1 Li px + 124 -2.658064 7 Li px 128 2.668233 7 Li px + 15 2.488623 1 Li px 132 -2.485000 7 Li px + 8 -2.062177 1 Li py 12 2.067893 1 Li py + 96 2.061599 6 Li py 100 -2.069667 6 Li py - Vector 52 Occ=0.000000D+00 E= 1.482596D-01 - MO Center= -2.7D-01, -1.2D-01, 7.2D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.447378D-01 + MO Center= 4.6D-02, -6.7D-02, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -2.835145 1 Li px 128 2.837312 7 Li px - 7 2.648224 1 Li px 124 -2.647590 7 Li px - 15 2.580704 1 Li px 132 -2.576219 7 Li px - 12 2.256454 1 Li py 100 -2.257207 6 Li py - 8 -2.106920 1 Li py 96 2.106667 6 Li py + 9 2.726920 1 Li pz 13 -2.733893 1 Li pz + 68 -2.725549 5 Li pz 72 2.737187 5 Li pz + 17 2.554970 1 Li pz 76 -2.547096 5 Li pz + 8 -1.868455 1 Li py 12 1.874488 1 Li py + 96 1.868036 6 Li py 100 -1.875447 6 Li py - Vector 53 Occ=0.000000D+00 E= 1.482596D-01 - MO Center= 7.5D-02, -8.7D-02, -3.1D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.447380D-01 + MO Center= 2.4D-01, 2.1D-01, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -2.944887 1 Li pz 72 2.946333 5 Li pz - 9 2.750028 1 Li pz 68 -2.749600 5 Li pz - 17 2.678557 1 Li pz 76 -2.675504 5 Li pz - 12 1.966701 1 Li py 100 -1.967942 6 Li py - 8 -1.836937 1 Li py 96 1.836558 6 Li py + 66 2.415210 5 Li px 70 -2.423151 5 Li px + 95 -2.415272 6 Li px 99 2.422945 6 Li px + 67 -2.253508 5 Li py 71 2.261358 5 Li py + 74 2.261284 5 Li px 103 -2.261781 6 Li px + 125 2.253678 7 Li py 129 -2.260859 7 Li py - Vector 54 Occ=0.000000D+00 E= 1.600112D-01 - MO Center= -4.4D-04, -4.3D-04, -5.0D-04, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.565143D-01 + MO Center= 3.7D-02, 3.2D-02, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.520359 1 Li s 73 -15.579602 5 Li s - 102 -11.148952 6 Li s 10 -8.967871 1 Li s - 131 -8.791850 7 Li s 69 3.933435 5 Li s - 150 -3.807448 8 H s 15 3.766192 1 Li px - 16 3.700671 1 Li py 17 3.577844 1 Li pz + 14 35.772392 1 Li s 131 -15.048913 7 Li s + 102 -11.450650 6 Li s 73 -9.272893 5 Li s + 10 -8.440112 1 Li s 17 3.773254 1 Li pz + 16 3.711737 1 Li py 15 3.610543 1 Li px + 127 3.550935 7 Li s 150 -3.287915 8 H s - Vector 55 Occ=0.000000D+00 E= 1.600138D-01 - MO Center= 1.2D-03, 4.0D-04, -1.4D-04, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.565192D-01 + MO Center= 8.0D-03, -1.2D-02, -4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 31.164628 5 Li s 102 -25.206222 6 Li s - 131 -9.391481 7 Li s 69 -7.873736 5 Li s - 98 6.368343 6 Li s 76 3.612141 5 Li pz - 14 3.433059 1 Li s 33 -3.340815 2 H s - 75 -3.258033 5 Li py 105 3.105206 6 Li pz + 131 31.560833 7 Li s 102 -25.197195 6 Li s + 73 -9.192585 5 Li s 127 -7.459817 7 Li s + 98 5.955841 6 Li s 132 3.636795 7 Li px + 133 -3.300759 7 Li py 103 3.098599 6 Li px + 53 -2.902010 4 H s 134 -2.852066 7 Li pz - Vector 56 Occ=0.000000D+00 E= 1.600148D-01 - MO Center= -4.3D-04, 6.6D-04, 1.5D-03, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.565207D-01 + MO Center= -4.4D-02, -1.8D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 33.384860 7 Li s 102 -22.810122 6 Li s - 127 -8.436885 7 Li s 73 -8.117834 5 Li s - 98 5.764305 6 Li s 132 3.699705 7 Li px - 53 -3.578915 4 H s 133 -3.543726 7 Li py - 134 -3.137378 7 Li pz 52 2.825996 4 H s + 73 33.500228 5 Li s 102 -22.947868 6 Li s + 131 -8.368912 7 Li s 69 -7.921711 5 Li s + 98 5.426985 6 Li s 76 3.714607 5 Li pz + 75 -3.542560 5 Li py 74 -3.134137 5 Li px + 33 -3.080484 2 H s 32 2.842642 2 H s - Vector 57 Occ=0.000000D+00 E= 1.763946D-01 - MO Center= -2.2D-01, -2.4D-01, -2.9D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 1.703584D-01 + MO Center= -3.5D-01, -3.0D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 51.890761 1 Li s 73 -22.677039 5 Li s - 102 -16.314619 6 Li s 10 15.994674 1 Li s - 131 -12.899220 7 Li s 6 -10.862671 1 Li s - 69 -6.990025 5 Li s 7 -5.439447 1 Li px - 8 -5.285519 1 Li py 98 -5.028920 6 Li s + 14 52.748908 1 Li s 131 -22.032691 7 Li s + 102 -16.688902 6 Li s 10 16.273409 1 Li s + 73 -14.027495 5 Li s 6 -11.288423 1 Li s + 127 -6.797224 7 Li s 9 -5.644963 1 Li pz + 8 -5.527376 1 Li py 7 -5.291910 1 Li px - Vector 58 Occ=0.000000D+00 E= 1.764080D-01 - MO Center= 3.4D-01, 9.2D-02, -5.8D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.703825D-01 + MO Center= -8.7D-02, 1.4D-01, 4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.586826 5 Li s 102 -36.862301 6 Li s - 69 14.031863 5 Li s 131 -13.661182 7 Li s - 98 -11.346443 6 Li s 65 -9.530510 5 Li s - 94 7.706503 6 Li s 68 -5.504589 5 Li pz - 14 4.936616 1 Li s 97 -4.886170 6 Li pz + 131 47.051669 7 Li s 102 -36.021151 6 Li s + 73 -15.235202 5 Li s 127 14.476972 7 Li s + 98 -11.083155 6 Li s 123 -10.043378 7 Li s + 94 7.689211 6 Li s 124 -5.757665 7 Li px + 132 4.976728 7 Li px 95 -4.936388 6 Li px - Vector 59 Occ=0.000000D+00 E= 1.764129D-01 - MO Center= -1.2D-01, 1.5D-01, 3.5D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.703893D-01 + MO Center= 4.3D-01, 1.6D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 48.832766 7 Li s 102 -33.336562 6 Li s - 127 15.023250 7 Li s 73 -11.937245 5 Li s - 98 -10.255828 6 Li s 123 -10.204187 7 Li s - 94 6.965957 6 Li s 124 -5.495806 7 Li px - 125 5.118906 7 Li py 132 4.901797 7 Li px + 73 48.934301 5 Li s 102 -35.285797 6 Li s + 69 15.044323 5 Li s 131 -10.929835 7 Li s + 98 -10.849044 6 Li s 65 -10.437445 5 Li s + 94 7.526509 6 Li s 68 -5.671826 5 Li pz + 67 5.310996 5 Li py 76 4.934658 5 Li pz - Vector 60 Occ=0.000000D+00 E= 2.302905D-01 - MO Center= -1.6D-05, -2.6D-05, -3.7D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.296274D-01 + MO Center= -4.9D-05, -3.7D-05, -2.4D-05, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.660873 2 H s 43 8.660903 3 H s - 53 8.660932 4 H s 150 8.660757 8 H s - 10 -6.073501 1 Li s 69 -6.073879 5 Li s - 98 -6.073966 6 Li s 127 -6.074046 7 Li s - 32 -1.473611 2 H s 42 -1.473735 3 H s + 33 8.382231 2 H s 43 8.382225 3 H s + 53 8.382194 4 H s 150 8.382079 8 H s + 10 -5.826606 1 Li s 69 -5.828521 5 Li s + 98 -5.828293 6 Li s 127 -5.828141 7 Li s + 32 -1.438538 2 H s 42 -1.438381 3 H s - Vector 61 Occ=0.000000D+00 E= 2.630296D-01 - MO Center= 4.8D-06, 8.1D-06, 1.2D-05, r^2= 1.2D+01 + Vector 61 Occ=0.000000D+00 E= 2.608567D-01 + MO Center= 1.9D-05, 1.4D-05, 1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.571761 2 H s 43 4.571804 3 H s - 53 4.571844 4 H s 150 4.571601 8 H s - 32 -3.306776 2 H s 42 -3.306735 3 H s - 52 -3.306696 4 H s 149 -3.306928 8 H s - 10 -3.000749 1 Li s 69 -3.001870 5 Li s + 33 4.449557 2 H s 43 4.449542 3 H s + 53 4.449498 4 H s 150 4.449333 8 H s + 32 -3.396287 2 H s 42 -3.396272 3 H s + 52 -3.396323 4 H s 149 -3.396484 8 H s + 10 -2.889609 1 Li s 69 -2.892450 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.828549D-01 - MO Center= 2.0D-06, 3.9D-06, 6.7D-06, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.820893D-01 + MO Center= 1.5D-05, 6.8D-06, 2.9D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.904767 1 Li dyz 87 -0.904778 5 Li dyz - 116 -0.904782 6 Li dyz 145 0.904775 7 Li dyz - 7 0.664473 1 Li px 66 -0.664387 5 Li px - 95 -0.664334 6 Li px 124 0.664236 7 Li px - 26 -0.566031 1 Li dxz 85 0.566037 5 Li dxz + 25 0.844762 1 Li dxy 84 0.844830 5 Li dxy + 113 -0.844804 6 Li dxy 142 -0.844815 7 Li dxy + 28 -0.721351 1 Li dyz 87 0.721428 5 Li dyz + 116 0.721387 6 Li dyz 145 -0.721387 7 Li dyz + 9 0.612472 1 Li pz 68 0.612354 5 Li pz - Vector 63 Occ=0.000000D+00 E= 2.828549D-01 - MO Center= 3.1D-06, 4.8D-06, 5.7D-06, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.820893D-01 + MO Center= 9.3D-06, 1.4D-05, 2.7D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.849180 1 Li dxy 84 0.849189 5 Li dxy - 113 -0.849196 6 Li dxy 142 -0.849214 7 Li dxy - 26 -0.717894 1 Li dxz 85 0.717947 5 Li dxz - 114 -0.717939 6 Li dxz 143 0.717910 7 Li dxz - 9 0.623611 1 Li pz 68 0.623473 5 Li pz + 26 0.904208 1 Li dxz 85 -0.904290 5 Li dxz + 114 0.904242 6 Li dxz 143 -0.904223 7 Li dxz + 8 0.655685 1 Li py 67 -0.655472 5 Li py + 96 0.655431 6 Li py 125 -0.655453 7 Li py + 28 -0.558938 1 Li dyz 87 0.558992 5 Li dyz - Vector 64 Occ=0.000000D+00 E= 2.946605D-01 - MO Center= -2.8D-01, -3.0D-01, -3.7D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 2.886527D-01 + MO Center= -3.2D-01, -2.7D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.503054 1 Li s 73 -22.088441 5 Li s - 102 -15.865447 6 Li s 6 -14.516966 1 Li s - 131 -12.549135 7 Li s 7 -6.745952 1 Li px - 8 -6.666530 1 Li py 9 -6.517063 1 Li pz - 65 6.349237 5 Li s 15 4.671703 1 Li px + 14 50.060927 1 Li s 131 -20.866714 7 Li s + 102 -15.960409 6 Li s 6 -14.256075 1 Li s + 73 -13.233767 5 Li s 9 -6.651829 1 Li pz + 8 -6.591496 1 Li py 7 -6.482884 1 Li px + 123 5.942998 7 Li s 17 4.606302 1 Li pz - Vector 65 Occ=0.000000D+00 E= 2.946755D-01 - MO Center= 4.3D-01, 1.2D-01, -7.4D-02, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 2.886756D-01 + MO Center= -7.6D-02, 1.2D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 44.341690 5 Li s 102 -35.859821 6 Li s - 131 -13.304339 7 Li s 65 -12.737693 5 Li s - 94 10.301151 6 Li s 68 -6.301631 5 Li pz - 67 5.864078 5 Li py 66 5.321574 5 Li px - 97 -5.321473 6 Li pz 96 4.886237 6 Li py + 131 44.442919 7 Li s 102 -34.701316 6 Li s + 73 -13.606283 5 Li s 123 -12.642347 7 Li s + 94 9.871564 6 Li s 124 -6.246930 7 Li px + 125 5.857595 7 Li py 126 5.389285 7 Li pz + 95 -5.111884 6 Li px 96 4.724876 6 Li py - Vector 66 Occ=0.000000D+00 E= 2.946811D-01 - MO Center= -1.5D-01, 1.9D-01, 4.4D-01, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 2.886822D-01 + MO Center= 3.9D-01, 1.5D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 47.494446 7 Li s 102 -32.431908 6 Li s - 123 -13.640149 7 Li s 73 -11.601502 5 Li s - 94 9.314010 6 Li s 124 -6.540606 7 Li px - 125 6.343628 7 Li py 126 5.842100 7 Li pz - 95 -4.801504 6 Li px 132 4.701055 7 Li px + 73 46.642169 5 Li s 102 -32.798846 6 Li s + 65 -13.263979 5 Li s 131 -11.092006 7 Li s + 94 9.326932 6 Li s 68 -6.403214 5 Li pz + 67 6.216523 5 Li py 66 5.734371 5 Li px + 97 -4.790711 6 Li pz 76 4.646321 5 Li pz - Vector 67 Occ=0.000000D+00 E= 2.989062D-01 - MO Center= 1.5D-01, -1.9D-01, -4.7D-01, r^2= 9.3D+00 + Vector 67 Occ=0.000000D+00 E= 2.985614D-01 + MO Center= -4.9D-01, -1.5D-01, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.039868 1 Li dzz 88 -1.039789 5 Li dzz - 27 -0.769643 1 Li dyy 115 0.769573 6 Li dyy - 25 0.742329 1 Li dxy 84 -0.742429 5 Li dxy - 83 0.647996 5 Li dxx 112 -0.647939 6 Li dxx - 26 -0.549475 1 Li dxz 114 0.549563 6 Li dxz + 24 1.052907 1 Li dxx 141 -1.052884 7 Li dxx + 28 0.753816 1 Li dyz 145 -0.753873 7 Li dyz + 27 -0.718830 1 Li dyy 115 0.718803 6 Li dyy + 117 -0.619424 6 Li dzz 146 0.619454 7 Li dzz + 26 -0.514654 1 Li dxz 114 0.514717 6 Li dxz - Vector 68 Occ=0.000000D+00 E= 2.989062D-01 - MO Center= -4.6D-01, -1.3D-01, 8.5D-02, r^2= 9.4D+00 + Vector 68 Occ=0.000000D+00 E= 2.985614D-01 + MO Center= 1.1D-01, -1.8D-01, -4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.043776 1 Li dxx 141 -1.043651 7 Li dxx - 27 -0.751702 1 Li dyy 115 0.751671 6 Li dyy - 28 0.745142 1 Li dyz 145 -0.745300 7 Li dyz - 26 -0.536620 1 Li dxz 114 0.536662 6 Li dxz - 117 -0.527226 6 Li dzz 146 0.527250 7 Li dzz + 29 1.021697 1 Li dzz 88 -1.021669 5 Li dzz + 27 -0.797589 1 Li dyy 115 0.797563 6 Li dyy + 25 0.731462 1 Li dxy 84 -0.731565 5 Li dxy + 26 -0.571015 1 Li dxz 114 0.571076 6 Li dxz + 83 0.544806 5 Li dxx 112 -0.544800 6 Li dxx - Vector 69 Occ=0.000000D+00 E= 2.989062D-01 - MO Center= 3.1D-01, 3.3D-01, 3.9D-01, r^2= 9.2D+00 + Vector 69 Occ=0.000000D+00 E= 2.985615D-01 + MO Center= 3.8D-01, 3.3D-01, 3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.935364 6 Li dzz 146 -0.935359 7 Li dzz - 86 -0.864251 5 Li dyy 144 0.864212 7 Li dyy - 83 0.835044 5 Li dxx 112 -0.835011 6 Li dxx - 113 -0.667987 6 Li dxy 142 0.667995 7 Li dxy - 85 0.617067 5 Li dxz 143 -0.617116 7 Li dxz + 83 0.923372 5 Li dxx 112 -0.923372 6 Li dxx + 86 -0.862420 5 Li dyy 144 0.862426 7 Li dyy + 117 0.843578 6 Li dzz 146 -0.843588 7 Li dzz + 87 -0.661177 5 Li dyz 116 0.661173 6 Li dyz + 85 0.617521 5 Li dxz 143 -0.617505 7 Li dxz - Vector 70 Occ=0.000000D+00 E= 3.495207D-01 - MO Center= 2.5D-01, 2.8D-01, 3.5D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 3.475843D-01 + MO Center= 4.0D-01, 2.0D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.582732 6 Li pz 126 -5.583459 7 Li pz - 67 -5.045992 5 Li py 125 5.048277 7 Li py - 66 4.781499 5 Li px 95 -4.783078 6 Li px - 113 -2.969429 6 Li dxy 142 2.968912 7 Li dxy - 85 2.682951 5 Li dxz 143 -2.681242 7 Li dxz + 66 5.958113 5 Li px 95 -5.957396 6 Li px + 67 -4.522777 5 Li py 125 4.519935 7 Li py + 97 4.397147 6 Li pz 126 -4.393806 7 Li pz + 87 -3.189367 5 Li dyz 116 3.189860 6 Li dyz + 70 -2.740918 5 Li px 99 2.741275 6 Li px - Vector 71 Occ=0.000000D+00 E= 3.495211D-01 - MO Center= -4.0D-01, -9.1D-02, 5.7D-02, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 3.475843D-01 + MO Center= -5.0D-03, 7.4D-03, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 6.150952 1 Li px 124 -6.157279 7 Li px - 8 -4.290310 1 Li py 96 4.292342 6 Li py - 28 -3.271896 1 Li dyz 145 3.267017 7 Li dyz - 67 3.212098 5 Li py 125 -3.209900 7 Li py - 97 2.936775 6 Li pz 126 -2.935767 7 Li pz + 9 6.018540 1 Li pz 68 -6.028155 5 Li pz + 67 -4.005990 5 Li py 125 4.009493 7 Li py + 8 -3.918086 1 Li py 96 3.921384 6 Li py + 25 -3.223441 1 Li dxy 84 3.216113 5 Li dxy + 13 -2.771687 1 Li pz 72 2.766656 5 Li pz - Vector 72 Occ=0.000000D+00 E= 3.495212D-01 - MO Center= 1.5D-01, -1.9D-01, -4.1D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 3.475844D-01 + MO Center= -4.0D-01, -2.1D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 6.059727 1 Li pz 68 -6.063845 5 Li pz - 8 -4.604758 1 Li py 96 4.608858 6 Li py - 66 -3.942738 5 Li px 95 3.945169 6 Li px - 25 -3.220366 1 Li dxy 84 3.217219 5 Li dxy - 13 -2.828400 1 Li pz 72 2.825929 5 Li pz + 7 5.954899 1 Li px 124 -5.959695 7 Li px + 8 -4.699778 1 Li py 96 4.705379 6 Li py + 97 4.115633 6 Li pz 126 -4.112669 7 Li pz + 28 -3.184605 1 Li dyz 145 3.181011 7 Li dyz + 11 -2.739434 1 Li px 128 2.736777 7 Li px - Vector 73 Occ=0.000000D+00 E= 3.586323D-01 - MO Center= -3.1D-01, -3.4D-01, -4.1D-01, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.563319D-01 + MO Center= -4.0D-01, -3.5D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 12.527142 1 Li s 14 -8.063705 1 Li s - 6 6.981130 1 Li s 69 -5.459488 5 Li s - 7 3.944722 1 Li px 98 -3.936737 6 Li s - 8 3.866422 1 Li py 150 -3.869257 8 H s - 9 3.723729 1 Li pz 73 3.514632 5 Li s + 10 11.705725 1 Li s 14 -8.218481 1 Li s + 6 6.680700 1 Li s 127 -4.830502 7 Li s + 150 -3.818830 8 H s 9 3.773112 1 Li pz + 8 3.716030 1 Li py 98 -3.686642 6 Li s + 7 3.593668 1 Li px 131 3.389510 7 Li s - Vector 74 Occ=0.000000D+00 E= 3.586387D-01 - MO Center= 4.8D-01, 1.3D-01, -8.2D-02, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 3.563431D-01 + MO Center= -1.1D-01, 1.8D-01, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.001659 5 Li s 98 -8.885876 6 Li s - 73 -7.071792 5 Li s 65 6.128833 5 Li s - 102 5.711946 6 Li s 94 -4.950281 6 Li s - 68 3.811430 5 Li pz 33 -3.397975 2 H s - 67 -3.414892 5 Li py 97 3.301758 6 Li pz + 127 10.482414 7 Li s 98 -7.808939 6 Li s + 131 -7.341638 7 Li s 123 5.979188 7 Li s + 102 5.468582 6 Li s 94 -4.454320 6 Li s + 124 3.747222 7 Li px 69 -3.567933 5 Li s + 53 -3.419278 4 H s 125 -3.304599 7 Li py - Vector 75 Occ=0.000000D+00 E= 3.586410D-01 - MO Center= -1.7D-01, 2.1D-01, 4.9D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.563461D-01 + MO Center= 5.1D-01, 1.7D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.771388 7 Li s 98 -8.045449 6 Li s - 131 -7.562534 7 Li s 123 6.556857 7 Li s - 102 5.169480 6 Li s 94 -4.481369 6 Li s - 124 3.884853 7 Li px 125 -3.709035 7 Li py - 53 -3.635580 4 H s 126 -3.241602 7 Li pz + 69 10.744059 5 Li s 98 -7.982835 6 Li s + 73 -7.517557 5 Li s 65 6.127312 5 Li s + 102 5.587737 6 Li s 94 -4.552770 6 Li s + 68 3.689581 5 Li pz 67 -3.530277 5 Li py + 33 -3.504261 2 H s 97 3.021705 6 Li pz - Vector 76 Occ=0.000000D+00 E= 3.686239D-01 - MO Center= -1.8D-05, -2.1D-05, -2.6D-05, r^2= 9.0D+00 + Vector 76 Occ=0.000000D+00 E= 3.669002D-01 + MO Center= -4.8D-05, -3.1D-05, -2.8D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.064156 1 Li dzz 88 1.064195 5 Li dzz - 117 1.063985 6 Li dzz 146 1.063943 7 Li dzz - 27 -0.902921 1 Li dyy 86 -0.902898 5 Li dyy - 115 -0.902953 6 Li dyy 144 -0.902733 7 Li dyy - 9 0.446124 1 Li pz 68 0.447210 5 Li pz + 24 1.053282 1 Li dxx 83 1.053002 5 Li dxx + 112 1.053115 6 Li dxx 141 1.053411 7 Li dxx + 27 -0.907730 1 Li dyy 86 -0.907505 5 Li dyy + 115 -0.907750 6 Li dyy 144 -0.907697 7 Li dyy + 7 0.442564 1 Li px 66 -0.441533 5 Li px - Vector 77 Occ=0.000000D+00 E= 3.686239D-01 - MO Center= -1.0D-05, -2.6D-05, -4.2D-05, r^2= 9.0D+00 + Vector 77 Occ=0.000000D+00 E= 3.669002D-01 + MO Center= -6.0D-05, -4.7D-05, -2.6D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.135614 1 Li dxx 83 1.135540 5 Li dxx - 112 1.135598 6 Li dxx 141 1.135715 7 Li dxx - 27 -0.707375 1 Li dyy 86 -0.707202 5 Li dyy - 115 -0.707561 6 Li dyy 144 -0.707488 7 Li dyy - 7 0.475343 1 Li px 66 -0.475414 5 Li px + 29 1.132183 1 Li dzz 88 1.132218 5 Li dzz + 117 1.132063 6 Li dzz 146 1.131978 7 Li dzz + 27 -0.692094 1 Li dyy 86 -0.692174 5 Li dyy + 115 -0.692329 6 Li dyy 144 -0.691762 7 Li dyy + 9 0.474787 1 Li pz 68 0.477079 5 Li pz - Vector 78 Occ=0.000000D+00 E= 3.794935D-01 - MO Center= 2.7D-01, -3.3D-01, -7.9D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.789463D-01 + MO Center= -7.8D-01, -3.5D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 24.134835 7 Li s 102 -16.499129 6 Li s - 52 10.469429 4 H s 42 -7.157407 3 H s - 127 6.824479 7 Li s 73 -5.902951 5 Li s - 98 -4.665867 6 Li s 7 -3.037719 1 Li px - 67 2.851954 5 Li py 53 -2.814337 4 H s + 73 23.745488 5 Li s 102 -15.798652 6 Li s + 32 10.645362 2 H s 42 -7.082996 3 H s + 69 6.735724 5 Li s 131 -6.309958 7 Li s + 98 -4.481998 6 Li s 9 -3.090610 1 Li pz + 125 2.892515 7 Li py 33 -2.820269 2 H s - Vector 79 Occ=0.000000D+00 E= 3.794952D-01 - MO Center= -7.6D-01, -2.1D-01, 1.3D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.789484D-01 + MO Center= 1.3D-01, -2.0D-01, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.556886 5 Li s 102 -18.216178 6 Li s - 32 9.786923 2 H s 42 -7.903617 3 H s - 131 -6.762135 7 Li s 69 6.382852 5 Li s - 98 -5.154494 6 Li s 9 -3.020840 1 Li pz - 52 -2.934081 4 H s 126 -2.656421 7 Li pz + 131 22.137427 7 Li s 102 -18.052070 6 Li s + 52 9.927285 4 H s 42 -8.094851 3 H s + 127 6.284633 7 Li s 73 -5.995296 5 Li s + 98 -5.124134 6 Li s 7 -3.030557 1 Li px + 32 -2.688460 2 H s 67 2.692188 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.794997D-01 - MO Center= 4.9D-01, 5.4D-01, 6.6D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.789550D-01 + MO Center= 6.5D-01, 5.5D-01, 5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.683737 1 Li s 73 -11.198337 5 Li s - 149 11.149604 8 H s 102 -8.072087 6 Li s - 10 7.281270 1 Li s 131 -6.413339 7 Li s - 32 -4.861409 2 H s 42 -3.503839 3 H s - 69 -3.174532 5 Li s 124 -3.031258 7 Li px + 14 25.183503 1 Li s 149 11.303319 8 H s + 131 -10.563492 7 Li s 102 -8.136403 6 Li s + 10 7.166831 1 Li s 73 -6.483650 5 Li s + 52 -4.740557 4 H s 42 -3.651451 3 H s + 68 -3.080068 5 Li pz 96 -3.007836 6 Li py - Vector 81 Occ=0.000000D+00 E= 4.485555D-01 - MO Center= 7.0D-06, 1.2D-05, 1.7D-05, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 4.467552D-01 + MO Center= 6.4D-06, 1.5D-07, 1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.466670 1 Li s 65 3.466755 5 Li s - 94 3.466778 6 Li s 123 3.466799 7 Li s - 24 -1.529221 1 Li dxx 27 -1.529224 1 Li dyy - 29 -1.529230 1 Li dzz 83 -1.529228 5 Li dxx - 86 -1.529223 5 Li dyy 88 -1.529253 5 Li dzz + 6 3.501341 1 Li s 65 3.501377 5 Li s + 94 3.501430 6 Li s 123 3.501401 7 Li s + 24 -1.546752 1 Li dxx 27 -1.546745 1 Li dyy + 29 -1.546729 1 Li dzz 83 -1.546704 5 Li dxx + 86 -1.546711 5 Li dyy 88 -1.546756 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.699852D-01 - MO Center= -5.4D-06, 5.7D-06, 2.0D-05, r^2= 9.3D+00 + Vector 82 Occ=0.000000D+00 E= 4.695211D-01 + MO Center= 2.8D-05, 1.1D-05, -8.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.458250 1 Li px 66 -1.458298 5 Li px - 95 -1.458326 6 Li px 124 1.458427 7 Li px - 24 1.287359 1 Li dxx 83 1.287353 5 Li dxx - 112 1.287358 6 Li dxx 141 1.287276 7 Li dxx - 8 -0.972893 1 Li py 67 0.972895 5 Li py + 9 1.429373 1 Li pz 68 1.429658 5 Li pz + 97 -1.429487 6 Li pz 126 -1.429469 7 Li pz + 29 1.268043 1 Li dzz 88 1.267991 5 Li dzz + 117 1.268103 6 Li dzz 146 1.268078 7 Li dzz + 8 -1.022756 1 Li py 67 1.022677 5 Li py - Vector 83 Occ=0.000000D+00 E= 4.699852D-01 - MO Center= 9.6D-06, 9.3D-07, -1.1D-05, r^2= 9.3D+00 + Vector 83 Occ=0.000000D+00 E= 4.695211D-01 + MO Center= -1.6D-05, -2.3D-06, 1.3D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.403648 1 Li pz 68 1.403755 5 Li pz - 97 -1.403633 6 Li pz 126 -1.403647 7 Li pz - 29 1.239075 1 Li dzz 88 1.239018 5 Li dzz - 117 1.239146 6 Li dzz 146 1.239123 7 Li dzz - 8 -1.122196 1 Li py 67 1.122168 5 Li py + 7 1.415806 1 Li px 66 -1.415764 5 Li px + 95 -1.415753 6 Li px 124 1.415888 7 Li px + 24 1.255877 1 Li dxx 83 1.255934 5 Li dxx + 112 1.255985 6 Li dxx 141 1.255830 7 Li dxx + 8 -1.060110 1 Li py 67 1.060165 5 Li py - Vector 84 Occ=0.000000D+00 E= 4.868334D-01 - MO Center= 8.8D-02, 9.7D-02, 1.2D-01, r^2= 7.9D+00 + Vector 84 Occ=0.000000D+00 E= 4.865040D-01 + MO Center= 1.1D-01, 9.1D-02, 8.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.034047 1 Li s 149 3.758431 8 H s - 73 -3.512570 5 Li s 6 -3.385250 1 Li s - 102 -2.524073 6 Li s 10 -2.428368 1 Li s - 131 -1.997395 7 Li s 124 -1.937811 7 Li px - 96 -1.868075 6 Li py 68 -1.736911 5 Li pz + 14 7.128007 1 Li s 149 3.556846 8 H s + 6 -3.370002 1 Li s 131 -2.963656 7 Li s + 10 -2.407188 1 Li s 102 -2.244991 6 Li s + 73 -1.919349 5 Li s 68 -1.881621 5 Li pz + 96 -1.833267 6 Li py 124 -1.726023 7 Li px - Vector 85 Occ=0.000000D+00 E= 4.868371D-01 - MO Center= -1.4D-01, -3.8D-02, 2.4D-02, r^2= 7.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.865096D-01 + MO Center= 2.8D-02, -4.6D-02, -1.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.044570 5 Li s 102 -5.694759 6 Li s - 32 3.298203 2 H s 65 -2.971016 5 Li s - 42 -2.666278 3 H s 94 2.401754 6 Li s - 69 -2.134957 5 Li s 131 -2.114858 7 Li s - 9 -2.034528 1 Li pz 126 -1.843277 7 Li pz + 131 6.358489 7 Li s 102 -4.770216 6 Li s + 52 3.177709 4 H s 123 -3.011121 7 Li s + 42 -2.383765 3 H s 94 2.258748 6 Li s + 73 -2.150509 5 Li s 127 -2.156544 7 Li s + 7 -2.021085 1 Li px 66 -1.774610 5 Li px - Vector 86 Occ=0.000000D+00 E= 4.868385D-01 - MO Center= 4.8D-02, -5.9D-02, -1.4D-01, r^2= 7.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.865111D-01 + MO Center= -1.4D-01, -4.5D-02, 3.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.539763 7 Li s 102 -5.150658 6 Li s - 52 3.531101 4 H s 123 -3.180908 7 Li s - 42 -2.412313 3 H s 127 -2.287299 7 Li s - 94 2.173102 6 Li s 7 -1.996605 1 Li px - 73 -1.840655 5 Li s 67 1.824915 5 Li py + 73 6.538722 5 Li s 102 -4.826730 6 Li s + 32 3.269088 2 H s 65 -3.097842 5 Li s + 42 -2.413250 3 H s 94 2.286821 6 Li s + 69 -2.220217 5 Li s 9 -1.943106 1 Li pz + 125 1.786216 7 Li py 126 -1.677441 7 Li pz - Vector 87 Occ=0.000000D+00 E= 5.076205D-01 - MO Center= -2.4D-01, -2.6D-01, -3.2D-01, r^2= 7.9D+00 + Vector 87 Occ=0.000000D+00 E= 5.051956D-01 + MO Center= -3.2D-01, -2.6D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.107497 1 Li s 14 -4.020957 1 Li s - 69 -3.986321 5 Li s 149 -3.685638 8 H s - 150 3.283806 8 H s 98 -2.864680 6 Li s - 24 -2.683013 1 Li dxx 27 -2.686138 1 Li dyy - 29 -2.691860 1 Li dzz 7 -2.332868 1 Li px + 10 9.132756 1 Li s 127 -3.889901 7 Li s + 149 -3.851778 8 H s 14 -3.712431 1 Li s + 150 3.235137 8 H s 24 -2.738735 1 Li dxx + 27 -2.727606 1 Li dyy 29 -2.727352 1 Li dzz + 98 -2.636178 6 Li s 69 -2.606454 5 Li s + + Vector 88 Occ=0.000000D+00 E= 5.051964D-01 + MO Center= -1.0D-01, 2.4D-01, 2.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 8.307565 7 Li s 98 -4.800777 6 Li s + 69 -4.402877 5 Li s 52 -3.503604 4 H s + 131 -3.375633 7 Li s 53 2.942999 4 H s + 144 -2.499319 7 Li dyy 146 -2.502841 7 Li dzz + 141 -2.452448 7 Li dxx 124 -2.299816 7 Li px + + Vector 89 Occ=0.000000D+00 E= 5.051966D-01 + MO Center= 4.3D-01, 1.5D-02, -1.4D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.616174 5 Li s 98 -7.361473 6 Li s + 32 -3.212058 2 H s 42 3.104564 3 H s + 73 -3.094366 5 Li s 102 2.990958 6 Li s + 33 2.698189 2 H s 43 -2.607858 3 H s + 83 -2.320884 5 Li dxx 86 -2.257581 5 Li dyy + + Vector 90 Occ=0.000000D+00 E= 5.554350D-01 + MO Center= 1.7D-04, 1.3D-04, 8.6D-05, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.481275 2 H s 43 8.481481 3 H s + 53 8.481654 4 H s 150 8.482554 8 H s + 10 -5.789654 1 Li s 69 -5.789018 5 Li s + 98 -5.789174 6 Li s 127 -5.789293 7 Li s + 32 -4.324929 2 H s 42 -4.324702 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.723683D-01 + MO Center= 2.8D-01, 2.4D-01, 2.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.581515 1 Li s 131 -9.074424 7 Li s + 102 -7.250376 6 Li s 73 -5.256690 5 Li s + 149 -4.234740 8 H s 10 2.919277 1 Li s + 150 -2.914414 8 H s 124 2.429986 7 Li px + 141 2.374750 7 Li dxx 96 2.315793 6 Li py + + Vector 92 Occ=0.000000D+00 E= 5.723719D-01 + MO Center= 3.9D-02, -5.1D-02, -3.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 18.599470 7 Li s 102 -16.421672 6 Li s + 52 -3.641539 4 H s 73 -3.604123 5 Li s + 42 3.214439 3 H s 97 -2.631564 6 Li pz + 126 2.580707 7 Li pz 117 2.550739 6 Li dzz + 53 -2.510120 4 H s 127 2.518702 7 Li s + + Vector 93 Occ=0.000000D+00 E= 5.723732D-01 + MO Center= -3.1D-01, -1.9D-01, 1.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.801044 5 Li s 102 -12.278787 6 Li s + 131 -6.664358 7 Li s 32 -4.069634 2 H s + 33 -2.807899 2 H s 69 2.818518 5 Li s + 95 -2.560930 6 Li px 112 2.492507 6 Li dxx + 42 2.402407 3 H s 66 2.362425 5 Li px + + Vector 94 Occ=0.000000D+00 E= 5.732871D-01 + MO Center= 2.4D-01, 2.1D-01, 1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 3.105024 5 Li px 95 -3.105090 6 Li px + 67 -2.898978 5 Li py 125 2.899062 7 Li py + 97 2.774086 6 Li pz 126 -2.774040 7 Li pz + 87 -2.462786 5 Li dyz 116 2.463279 6 Li dyz + 85 2.298406 5 Li dxz 143 -2.299273 7 Li dxz + + Vector 95 Occ=0.000000D+00 E= 5.732873D-01 + MO Center= 5.7D-02, -9.0D-02, -2.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.469468 1 Li pz 68 -3.469748 5 Li pz + 25 -2.751788 1 Li dxy 84 2.749250 5 Li dxy + 8 -2.534449 1 Li py 96 2.534577 6 Li py + 26 2.008119 1 Li dxz 114 -2.007523 6 Li dxz + 66 -1.779068 5 Li px 95 1.779171 6 Li px + + Vector 96 Occ=0.000000D+00 E= 5.732873D-01 + MO Center= -3.0D-01, -1.2D-01, 9.5D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.474868 1 Li px 124 -3.474852 7 Li px + 28 -2.754325 1 Li dyz 145 2.752814 7 Li dyz + 8 -2.536201 1 Li py 96 2.536324 6 Li py + 97 2.166099 6 Li pz 126 -2.166084 7 Li pz + 26 2.011261 1 Li dxz 114 -2.009880 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 6.610884D-01 + MO Center= -5.8D-01, -5.0D-01, -4.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 31.916917 1 Li s 131 -13.273817 7 Li s + 6 -11.383152 1 Li s 102 -10.078341 6 Li s + 73 -8.564717 5 Li s 9 -6.911956 1 Li pz + 8 -6.839767 1 Li py 7 -6.688065 1 Li px + 123 4.734894 7 Li s 94 3.594994 6 Li s + + Vector 98 Occ=0.000000D+00 E= 6.611118D-01 + MO Center= -1.5D-01, 2.5D-01, 6.8D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 28.485226 7 Li s 102 -21.567899 6 Li s + 123 -10.154762 7 Li s 73 -9.424498 5 Li s + 94 7.689174 6 Li s 124 -6.645080 7 Li px + 125 6.080824 7 Li py 126 5.505582 7 Li pz + 95 -5.388639 6 Li px 96 4.822833 6 Li py + + Vector 99 Occ=0.000000D+00 E= 6.611183D-01 + MO Center= 7.4D-01, 2.5D-01, -2.1D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.442470 5 Li s 102 -21.495284 6 Li s + 65 -10.495011 5 Li s 94 7.661850 6 Li s + 68 -6.671058 5 Li pz 67 6.442619 5 Li py + 131 -6.398690 7 Li s 66 5.727839 5 Li px + 97 -5.227523 6 Li pz 96 4.997316 6 Li py + + Vector 100 Occ=0.000000D+00 E= 9.354364D-01 + MO Center= -1.8D-02, -1.9D-02, -1.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.244172 5 Li py 125 1.244225 7 Li py + 66 1.203952 5 Li px 95 -1.203970 6 Li px + 97 1.172389 6 Li pz 126 -1.172412 7 Li pz + 86 0.806918 5 Li dyy 144 -0.806954 7 Li dyy + 83 -0.780836 5 Li dxx 112 0.780836 6 Li dxx + + Vector 101 Occ=0.000000D+00 E= 9.354365D-01 + MO Center= -5.1D-03, 5.8D-03, 2.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.458884 1 Li pz 68 -1.458515 5 Li pz + 8 -0.943610 1 Li py 29 0.946151 1 Li dzz + 88 -0.945971 5 Li dzz 96 0.943434 6 Li py + 66 -0.825100 5 Li px 95 0.825065 6 Li px + 67 -0.633791 5 Li py 125 0.633656 7 Li py + + Vector 102 Occ=0.000000D+00 E= 9.354365D-01 + MO Center= 2.2D-02, 1.3D-02, -9.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.385477 1 Li px 124 -1.385280 7 Li px + 8 -1.139677 1 Li py 96 1.139464 6 Li py + 24 0.898569 1 Li dxx 97 0.895161 6 Li pz + 126 -0.895273 7 Li pz 141 -0.898455 7 Li dxx + 27 -0.739126 1 Li dyy 115 0.739040 6 Li dyy + + Vector 103 Occ=0.000000D+00 E= 9.476205D-01 + MO Center= 3.6D-06, 3.1D-06, 1.1D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.901353 1 Li s 65 3.900932 5 Li s + 94 3.900982 6 Li s 123 3.901051 7 Li s + 24 -1.613477 1 Li dxx 27 -1.613490 1 Li dyy + 29 -1.613506 1 Li dzz 83 -1.613553 5 Li dxx + 86 -1.613561 5 Li dyy 88 -1.613528 5 Li dzz + + Vector 104 Occ=0.000000D+00 E= 9.587185D-01 + MO Center= -2.0D-01, -8.2D-02, 6.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.676445 5 Li s 69 5.928745 5 Li s + 32 4.912791 2 H s 102 -4.598427 6 Li s + 98 -4.083734 6 Li s 42 -3.383939 3 H s + 131 -1.664389 7 Li s 127 -1.478316 7 Li s + 33 -1.412882 2 H s 65 1.272816 5 Li s + + Vector 105 Occ=0.000000D+00 E= 9.587196D-01 + MO Center= 3.7D-02, -5.6D-02, -1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.315890 7 Li s 127 5.609429 7 Li s + 102 -5.008065 6 Li s 52 4.648243 4 H s + 98 -4.447693 6 Li s 42 -3.685595 3 H s + 73 -1.841691 5 Li s 69 -1.635559 5 Li s + 32 -1.355325 2 H s 53 -1.336792 4 H s + + Vector 106 Occ=0.000000D+00 E= 9.587233D-01 + MO Center= 1.6D-01, 1.4D-01, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.140898 1 Li s 10 6.344515 1 Li s + 149 5.257606 8 H s 131 -2.969732 7 Li s + 127 -2.638066 7 Li s 102 -2.293575 6 Li s + 52 -2.186190 4 H s 98 -2.037465 6 Li s + 73 -1.877613 5 Li s 42 -1.688486 3 H s + + Vector 107 Occ=0.000000D+00 E= 1.022721D+00 + MO Center= 1.4D-06, -9.9D-07, -1.0D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.673259 1 Li dzz 88 0.673306 5 Li dzz + 117 0.673274 6 Li dzz 146 0.673279 7 Li dzz + 27 -0.576894 1 Li dyy 86 -0.576881 5 Li dyy + 115 -0.576905 6 Li dyy 144 -0.576901 7 Li dyy + 19 0.484361 1 Li dxy 78 0.484358 5 Li dxy + + Vector 108 Occ=0.000000D+00 E= 1.022721D+00 + MO Center= -2.4D-06, 9.1D-08, 4.6D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.721787 1 Li dxx 83 0.721784 5 Li dxx + 112 0.721781 6 Li dxx 141 0.721802 7 Li dxx + 22 0.519258 1 Li dyz 81 -0.519256 5 Li dyz + 110 -0.519256 6 Li dyz 139 0.519257 7 Li dyz + 7 0.460361 1 Li px 66 -0.460282 5 Li px + + Vector 109 Occ=0.000000D+00 E= 1.094100D+00 + MO Center= -1.2D-06, 6.7D-07, 8.1D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.544529 1 Li dyz 81 -0.544542 5 Li dyz + 110 -0.544541 6 Li dyz 139 0.544531 7 Li dyz + 7 -0.450339 1 Li px 66 0.450296 5 Li px + 95 0.450287 6 Li px 124 -0.450365 7 Li px + 24 -0.440479 1 Li dxx 83 -0.440472 5 Li dxx + + Vector 110 Occ=0.000000D+00 E= 1.094100D+00 + MO Center= 1.8D-06, -1.0D-07, -4.5D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.523050 1 Li dxy 78 0.523051 5 Li dxy + 107 -0.523056 6 Li dxy 136 -0.523055 7 Li dxy + 9 -0.432536 1 Li pz 68 -0.432611 5 Li pz + 97 0.432535 6 Li pz 126 0.432541 7 Li pz + 29 -0.423088 1 Li dzz 88 -0.423117 5 Li dzz + + Vector 111 Occ=0.000000D+00 E= 1.125377D+00 + MO Center= 5.5D-02, 3.0D-02, -2.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.494317 5 Li s 102 -3.405423 6 Li s + 33 -1.855367 2 H s 131 -1.695208 7 Li s + 32 1.428264 2 H s 43 1.150017 3 H s + 65 1.149784 5 Li s 42 -0.885276 3 H s + 94 -0.712653 6 Li s 19 -0.576928 1 Li dxy + + Vector 112 Occ=0.000000D+00 E= 1.125377D+00 + MO Center= -8.4D-03, 1.1D-02, 6.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 5.024902 7 Li s 102 -4.276896 6 Li s + 53 -1.696970 4 H s 43 1.444324 3 H s + 52 1.306361 4 H s 42 -1.111871 3 H s + 73 -1.076851 5 Li s 123 1.051655 7 Li s + 94 -0.895084 6 Li s 22 -0.591738 1 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.125377D+00 + MO Center= -4.7D-02, -4.2D-02, -3.8D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.773477 1 Li s 131 -2.341326 7 Li s + 150 -1.950088 8 H s 102 -1.928302 6 Li s + 73 -1.503853 5 Li s 149 1.501332 8 H s + 6 1.208685 1 Li s 53 0.790736 4 H s + 43 0.651248 3 H s 52 -0.608794 4 H s + + Vector 114 Occ=0.000000D+00 E= 1.244111D+00 + MO Center= 4.0D-02, 3.7D-02, 3.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.828397 1 Li s 131 -2.593854 7 Li s + 102 -2.221661 6 Li s 73 -2.012877 5 Li s + 10 -1.896723 1 Li s 149 1.852232 8 H s + 25 -0.996910 1 Li dxy 26 -0.985144 1 Li dxz + 28 -0.964223 1 Li dyz 9 -0.884670 1 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.244111D+00 + MO Center= 1.3D-02, -2.0D-02, -4.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.182266 7 Li s 102 -4.481197 6 Li s + 73 -2.001720 5 Li s 127 -1.716196 7 Li s + 52 1.676266 4 H s 98 1.243984 6 Li s + 42 -1.215053 3 H s 145 -1.021386 7 Li dyz + 143 0.892085 7 Li dxz 124 -0.873930 7 Li px + + Vector 116 Occ=0.000000D+00 E= 1.244111D+00 + MO Center= -5.3D-02, -1.7D-02, 1.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.224848 5 Li s 102 -4.667237 6 Li s + 69 -1.727741 5 Li s 32 1.687623 2 H s + 131 -1.357945 7 Li s 98 1.295388 6 Li s + 42 -1.265316 3 H s 84 -1.000077 5 Li dxy + 85 0.935059 5 Li dxz 68 -0.862515 5 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.337742D+00 + MO Center= -5.3D-06, -4.8D-06, -4.9D-07, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.578184 1 Li s 65 3.578084 5 Li s + 94 3.578181 6 Li s 123 3.578167 7 Li s + 33 3.089158 2 H s 43 3.089160 3 H s + 53 3.089163 4 H s 150 3.089171 8 H s + 32 -2.500478 2 H s 42 -2.500490 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.389536D+00 + MO Center= 1.5D-01, 1.8D-01, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.370124 5 Li py 125 1.370106 7 Li py + 97 1.300753 6 Li pz 126 -1.300752 7 Li pz + 66 1.268344 5 Li px 95 -1.268333 6 Li px + 85 0.897449 5 Li dxz 143 -0.897447 7 Li dxz + 113 -0.852010 6 Li dxy 142 0.852010 7 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.389536D+00 + MO Center= 5.0D-02, -5.3D-02, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.591850 1 Li pz 68 -1.592091 5 Li pz + 25 -1.042733 1 Li dxy 84 1.042780 5 Li dxy + 8 -0.995490 1 Li py 96 0.995574 6 Li py + 66 -0.942292 5 Li px 95 0.942309 6 Li px + 19 0.855090 1 Li dxy 78 -0.855104 5 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.389536D+00 + MO Center= -2.0D-01, -1.2D-01, 8.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.495432 1 Li px 124 -1.495522 7 Li px + 8 -1.266780 1 Li py 96 1.266889 6 Li py + 28 -0.979539 1 Li dyz 145 0.979554 7 Li dyz + 97 0.949908 6 Li pz 126 -0.949854 7 Li pz + 26 0.829782 1 Li dxz 114 -0.829805 6 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.400806D+00 + MO Center= 2.0D-05, 5.5D-06, 2.0D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.532645 1 Li dzz 82 0.533022 5 Li dzz + 111 0.532671 6 Li dzz 140 0.532767 7 Li dzz + 39 0.468858 2 H pz 49 -0.468887 3 H pz + 59 -0.468905 4 H pz 156 0.468825 8 H pz + 21 -0.450164 1 Li dyy 80 -0.449829 5 Li dyy + + Vector 122 Occ=0.000000D+00 E= 1.400806D+00 + MO Center= 2.2D-06, 9.0D-06, 9.3D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.567517 1 Li dxx 77 0.567334 5 Li dxx + 106 0.567297 6 Li dxx 135 0.567617 7 Li dxx + 37 -0.499437 2 H px 47 -0.499433 3 H px + 57 0.499318 4 H px 154 0.499315 8 H px + 21 -0.355253 1 Li dyy 80 -0.355479 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.403384D+00 + MO Center= -3.5D-01, -3.0D-01, -2.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.036699 1 Li s 14 -5.628107 1 Li s + 123 -5.027101 7 Li s 94 -3.844629 6 Li s + 10 3.799871 1 Li s 65 -3.165905 5 Li s + 24 -2.799350 1 Li dxx 27 -2.750196 1 Li dyy + 29 -2.721964 1 Li dzz 131 2.350221 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.403388D+00 + MO Center= -8.1D-02, 1.3D-01, 4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.651606 7 Li s 94 -8.398009 6 Li s + 131 -4.979601 7 Li s 102 3.925899 6 Li s + 127 3.362926 7 Li s 65 -3.182913 5 Li s + 98 -2.651395 6 Li s 146 -2.641252 7 Li dzz + 144 -2.424538 7 Li dyy 117 2.249921 6 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.403389D+00 + MO Center= 4.3D-01, 1.7D-01, -1.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.228758 5 Li s 94 -7.805600 6 Li s + 73 -5.248986 5 Li s 102 3.649015 6 Li s + 69 3.545228 5 Li s 83 -2.740816 5 Li dxx + 123 -2.739109 7 Li s 86 -2.530302 5 Li dyy + 98 -2.464455 6 Li s 88 -2.444959 5 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.516683D+00 + MO Center= 2.6D-01, 2.4D-01, 2.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.057249 5 Li px 95 -1.057256 6 Li px + 67 -1.012287 5 Li py 125 1.012304 7 Li py + 97 0.965911 6 Li pz 126 -0.965924 7 Li pz + 87 -0.930738 5 Li dyz 116 0.930737 6 Li dyz + 85 0.891179 5 Li dxz 143 -0.891176 7 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.516684D+00 + MO Center= 5.9D-02, -8.2D-02, -3.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.214696 1 Li pz 68 -1.214578 5 Li pz + 25 -1.069316 1 Li dxy 84 1.069343 5 Li dxy + 8 -0.828079 1 Li py 96 0.828054 6 Li py + 26 0.729034 1 Li dxz 114 -0.729038 6 Li dxz + 23 -0.676125 1 Li dzz 82 0.676168 5 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.516684D+00 + MO Center= -3.2D-01, -1.6D-01, 1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.180013 1 Li px 124 -1.179969 7 Li px + 28 -1.038841 1 Li dyz 145 1.038850 7 Li dyz + 8 -0.921941 1 Li py 96 0.921885 6 Li py + 26 0.811606 1 Li dxz 114 -0.811619 6 Li dxz + 97 0.756581 6 Li pz 126 -0.756610 7 Li pz + + Vector 129 Occ=0.000000D+00 E= 1.565445D+00 + MO Center= -2.4D-05, -2.0D-05, -8.0D-06, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.095166 1 Li s 65 13.094311 5 Li s + 94 13.094504 6 Li s 123 13.094595 7 Li s + 24 -4.409178 1 Li dxx 27 -4.409181 1 Li dyy + 29 -4.409155 1 Li dzz 83 -4.408931 5 Li dxx + 86 -4.408928 5 Li dyy 88 -4.408941 5 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.574026D+00 + MO Center= 3.7D-01, 3.1D-01, 2.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.769199 1 Li s 6 6.828039 1 Li s + 131 -5.305154 7 Li s 102 -4.003774 6 Li s + 73 -3.460279 5 Li s 123 -2.837383 7 Li s + 24 -2.633177 1 Li dxx 27 -2.587458 1 Li dyy + 29 -2.568361 1 Li dzz 94 -2.141462 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.574028D+00 + MO Center= 1.0D-01, -1.7D-01, -4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.439255 7 Li s 102 -8.449790 6 Li s + 123 6.115036 7 Li s 94 -4.517177 6 Li s + 73 -4.006851 5 Li s 146 -2.488052 7 Li dzz + 144 -2.332028 7 Li dyy 141 -2.155611 7 Li dxx + 65 -2.142057 5 Li s 117 2.020434 6 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.574028D+00 + MO Center= -4.7D-01, -1.4D-01, 1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.683357 5 Li s 102 -8.779638 6 Li s + 65 6.245064 5 Li s 94 -4.692883 6 Li s + 83 -2.546210 5 Li dxx 131 -2.343228 7 Li s + 86 -2.320208 5 Li dyy 88 -2.257625 5 Li dzz + 112 2.091927 6 Li dxx 33 -1.828934 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.679930D+00 + MO Center= -8.3D-05, -5.5D-05, -5.1D-05, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.619670 1 Li s 65 9.615081 5 Li s + 94 9.615384 6 Li s 123 9.616230 7 Li s + 24 -3.341065 1 Li dxx 27 -3.341069 1 Li dyy + 29 -3.341070 1 Li dzz 83 -3.339167 5 Li dxx + 86 -3.339165 5 Li dyy 88 -3.339151 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.714974D+00 + MO Center= -6.6D-01, -5.5D-01, -5.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.451814 1 Li s 6 14.815576 1 Li s + 24 -8.021932 1 Li dxx 27 -8.023524 1 Li dyy + 29 -8.023589 1 Li dzz 131 -7.977016 7 Li s + 123 -6.077973 7 Li s 102 -5.782565 6 Li s + 73 -5.692415 5 Li s 94 -4.406353 6 Li s + + Vector 135 Occ=0.000000D+00 E= 1.714978D+00 + MO Center= -2.3D-01, 5.3D-01, 5.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 17.812032 7 Li s 123 13.564008 7 Li s + 102 -10.041093 6 Li s 73 -9.353446 5 Li s + 94 -7.647244 6 Li s 141 -7.350765 7 Li dxx + 144 -7.342864 7 Li dyy 146 -7.342367 7 Li dzz + 65 -7.123329 5 Li s 112 4.150268 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.714979D+00 + MO Center= 8.9D-01, 2.5D-02, -2.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.161591 5 Li s 102 -15.710010 6 Li s + 65 12.306718 5 Li s 94 -11.963047 6 Li s + 83 -6.656990 5 Li dxx 86 -6.668095 5 Li dyy + 88 -6.668278 5 Li dzz 112 6.470434 6 Li dxx + 115 6.482188 6 Li dyy 117 6.482395 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.834457D+00 + MO Center= 9.0D-07, 1.4D-06, 2.2D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.385601 2 H s 43 2.385597 3 H s + 53 2.385594 4 H s 150 2.385582 8 H s + 10 -1.789195 1 Li s 69 -1.789309 5 Li s + 98 -1.789297 6 Li s 127 -1.789279 7 Li s + 6 1.670790 1 Li s 65 1.670761 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.888354D+00 + MO Center= 6.2D-01, 5.5D-01, 5.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.418177 1 Li s 131 -3.732071 7 Li s + 102 -3.011129 6 Li s 73 -2.674978 5 Li s + 148 -2.576046 8 H s 149 2.118029 8 H s + 150 -1.544239 8 H s 147 1.476032 8 H s + 10 1.152715 1 Li s 51 1.020805 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.888355D+00 + MO Center= 1.8D-01, -3.0D-01, -7.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.489763 7 Li s 102 -6.180100 6 Li s + 73 -2.880047 5 Li s 51 -2.321754 4 H s + 52 1.908951 4 H s 41 1.690115 3 H s + 42 -1.389617 3 H s 53 -1.391844 4 H s + 50 1.330326 4 H s 127 1.039089 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.888355D+00 + MO Center= -8.0D-01, -2.5D-01, 2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.586168 5 Li s 102 -6.473583 6 Li s + 31 -2.348006 2 H s 32 1.930536 2 H s + 41 1.770301 3 H s 131 -1.777215 7 Li s + 42 -1.455546 3 H s 33 -1.407597 2 H s + 30 1.345367 2 H s 43 1.061266 3 H s + + Vector 141 Occ=0.000000D+00 E= 4.161686D+00 + MO Center= 4.8D-01, 9.9D-02, -9.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.642368 4 H px 151 0.642367 8 H px + 7 0.597943 1 Li px 124 -0.597936 7 Li px + 57 0.511270 4 H px 154 -0.511269 8 H px + 45 0.396680 3 H py 152 -0.396678 8 H py + 46 0.372900 3 H pz 56 -0.372898 4 H pz + + Vector 142 Occ=0.000000D+00 E= 4.161686D+00 + MO Center= -9.9D-02, 2.0D-01, 3.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.597785 2 H pz 153 0.597782 8 H pz + 9 0.556446 1 Li pz 68 -0.556434 5 Li pz + 45 0.507263 3 H py 152 -0.507262 8 H py + 39 0.475785 2 H pz 156 -0.475783 8 H pz + 8 -0.472182 1 Li py 96 0.472175 6 Li py + + Vector 143 Occ=0.000000D+00 E= 4.161687D+00 + MO Center= -3.8D-01, -3.0D-01, -2.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.572557 2 H px 44 -0.572557 3 H px + 66 0.532961 5 Li px 95 -0.532962 6 Li px + 35 -0.512682 2 H py 55 0.512682 4 H py + 46 0.491173 3 H pz 56 -0.491172 4 H pz + 67 -0.477224 5 Li py 125 0.477227 7 Li py + + Vector 144 Occ=0.000000D+00 E= 4.205299D+00 + MO Center= 4.1D-01, 1.4D-01, -1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.416440 5 Li s 65 1.362592 5 Li s + 32 -1.235110 2 H s 98 1.038556 6 Li s + 94 -0.999071 6 Li s 42 0.905600 3 H s + 83 -0.780599 5 Li dxx 112 0.675008 6 Li dxx + 86 -0.665597 5 Li dyy 88 -0.629249 5 Li dzz + + Vector 145 Occ=0.000000D+00 E= 4.205299D+00 + MO Center= -8.5D-02, 1.4D-01, 3.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -1.373925 7 Li s 123 1.321677 7 Li s + 52 -1.198028 4 H s 98 1.035484 6 Li s + 94 -0.996110 6 Li s 42 0.902917 3 H s + 146 -0.761566 7 Li dzz 144 -0.670950 7 Li dyy + 117 0.666999 6 Li dzz 151 -0.623666 8 H px + + Vector 146 Occ=0.000000D+00 E= 4.205300D+00 + MO Center= -3.2D-01, -2.8D-01, -2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.538872 1 Li s 6 1.480295 1 Li s + 149 -1.341822 8 H s 24 -0.771155 1 Li dxx + 27 -0.747422 1 Li dyy 29 -0.736168 1 Li dzz + 2 -0.670432 1 Li s 127 0.637836 7 Li s + 123 -0.613567 7 Li s 36 -0.573759 2 H pz + + Vector 147 Occ=0.000000D+00 E= 4.251101D+00 + MO Center= -2.0D-06, -3.9D-06, -3.9D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.525899 2 H pz 46 -0.525899 3 H pz + 56 -0.525899 4 H pz 153 0.525895 8 H pz + 39 -0.486005 2 H pz 49 0.486005 3 H pz + 59 0.486005 4 H pz 156 -0.486002 8 H pz + 9 -0.388473 1 Li pz 68 -0.388488 5 Li pz + + Vector 148 Occ=0.000000D+00 E= 4.251101D+00 + MO Center= -6.2D-06, -2.4D-06, -7.6D-07, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.522827 2 H px 44 0.522827 3 H px + 54 -0.522824 4 H px 151 -0.522823 8 H px + 37 -0.483166 2 H px 47 -0.483166 3 H px + 57 0.483164 4 H px 154 0.483163 8 H px + 7 0.386210 1 Li px 35 -0.388058 2 H py + + Vector 149 Occ=0.000000D+00 E= 4.325079D+00 + MO Center= -8.1D-01, -3.8D-01, 3.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.563114 5 Li s 102 -2.314231 6 Li s + 32 2.036913 2 H s 42 -1.322969 3 H s + 65 1.283289 5 Li s 33 -1.054944 2 H s + 131 -0.864550 7 Li s 94 -0.833495 6 Li s + 37 0.704600 2 H px 43 0.685183 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.325079D+00 + MO Center= 7.6D-02, -1.3D-01, -7.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.146940 7 Li s 102 -2.778785 6 Li s + 52 1.799034 4 H s 42 -1.588569 3 H s + 123 1.133423 7 Li s 94 -1.000826 6 Li s + 73 -0.975698 5 Li s 53 -0.931740 4 H s + 43 0.822739 3 H s 59 0.652025 4 H pz + + Vector 151 Occ=0.000000D+00 E= 4.325079D+00 + MO Center= 7.4D-01, 5.1D-01, 4.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.700137 1 Li s 149 2.115434 8 H s + 131 -1.886411 7 Li s 6 1.332762 1 Li s + 150 -1.095596 8 H s 52 -1.078467 4 H s + 102 -1.064058 6 Li s 73 -0.749668 5 Li s + 154 -0.710854 8 H px 123 -0.679454 7 Li s + + Vector 152 Occ=0.000000D+00 E= 4.433356D+00 + MO Center= -1.9D-06, -1.5D-06, -1.4D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.611610 2 H s 43 1.611609 3 H s + 53 1.611609 4 H s 150 1.611606 8 H s + 32 -1.430031 2 H s 42 -1.430030 3 H s + 52 -1.430029 4 H s 149 -1.430021 8 H s + 6 1.414072 1 Li s 65 1.414082 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.527340D+00 + MO Center= -5.7D-06, -4.1D-06, -3.2D-06, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.774373 1 Li s 60 0.774365 5 Li s + 89 0.774365 6 Li s 118 0.774367 7 Li s + 33 0.753365 2 H s 43 0.753364 3 H s + 53 0.753362 4 H s 150 0.753356 8 H s + 2 -0.714084 1 Li s 61 -0.714077 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.588381D+00 + MO Center= -6.5D-01, -5.4D-01, -5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.312699 1 Li s 6 -3.487964 1 Li s + 10 1.878067 1 Li s 131 -1.846978 7 Li s + 2 -1.526508 1 Li s 123 1.493779 7 Li s + 1 1.454140 1 Li s 102 -1.332879 6 Li s + 73 -1.132844 5 Li s 94 1.077996 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.588382D+00 + MO Center= -1.6D-01, 2.7D-01, 7.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.835468 7 Li s 123 -3.101662 7 Li s + 102 -2.908025 6 Li s 94 2.351671 6 Li s + 127 1.670074 7 Li s 119 -1.357437 7 Li s + 73 -1.323595 5 Li s 118 1.293082 7 Li s + 98 -1.266242 6 Li s 65 1.070364 5 Li s + + Vector 156 Occ=0.000000D+00 E= 4.588382D+00 + MO Center= 8.1D-01, 2.7D-01, -2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.971493 5 Li s 65 -3.211575 5 Li s + 102 -2.928157 6 Li s 94 2.367869 6 Li s + 69 1.729255 5 Li s 61 -1.405538 5 Li s + 60 1.338904 5 Li s 98 -1.274970 6 Li s + 90 1.036292 6 Li s 89 -0.987162 6 Li s center of mass -------------- - x = 0.00000000 y = 0.00000001 z = 0.00000001 + x = 0.00000014 y = 0.00000011 z = 0.00000004 moments of inertia (a.u.) ------------------ - 178.563998309626 0.000008504927 0.000006055290 - 0.000008504927 178.563996454413 0.000003925312 - 0.000006055290 0.000003925312 178.563995819426 + 178.831076995635 0.000006066888 0.000010187473 + 0.000006066888 178.831076526648 0.000014458507 + 0.000010187473 0.000014458507 178.831077033664 Multipole analysis of the density --------------------------------- @@ -2451,20 +4660,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 - 1 0 1 0 -0.000001 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000001 -0.000000 -0.000000 -0.000000 + 1 1 0 0 -0.000000 -0.000001 -0.000001 0.000001 + 1 0 1 0 -0.000000 -0.000001 -0.000001 0.000001 + 1 0 0 1 0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -15.745265 -30.682244 -30.682244 45.619222 - 2 1 1 0 0.000008 0.000006 0.000006 -0.000004 - 2 1 0 1 0.000006 0.000004 0.000004 -0.000003 - 2 0 2 0 -15.745265 -30.682244 -30.682244 45.619223 - 2 0 1 1 0.000004 0.000003 0.000003 -0.000002 - 2 0 0 2 -15.745265 -30.682244 -30.682244 45.619223 + 2 2 0 0 -15.794071 -30.692877 -30.692877 45.591683 + 2 1 1 0 0.000003 0.000003 0.000003 -0.000003 + 2 1 0 1 0.000006 0.000006 0.000006 -0.000006 + 2 0 2 0 -15.794072 -30.692878 -30.692878 45.591683 + 2 0 1 1 0.000008 0.000009 0.000009 -0.000009 + 2 0 0 2 -15.794072 -30.692878 -30.692878 45.591683 Line search: - step= 1.00 grad=-2.9D-03 hess= 1.7D-04 energy= -30.236784 mode=restrict - new step= 4.00 predicted energy= -30.242958 + step= 1.00 grad=-2.3D-03 hess= 9.2D-05 energy= -30.236422 mode=restrict + new step= 4.00 predicted energy= -30.242045 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 @@ -2478,14 +4695,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.87708479 -0.87708484 -0.87708487 - 2 h 1.0000 -0.99781987 -0.99781986 0.99781995 - 3 h 1.0000 -0.99781984 0.99781999 -0.99781977 - 4 h 1.0000 0.99782001 -0.99781982 -0.99781978 - 5 li 3.0000 0.87708493 0.87708496 -0.87708507 - 6 li 3.0000 0.87708497 -0.87708507 0.87708499 - 7 li 3.0000 -0.87708511 0.87708501 0.87708499 - 8 h 1.0000 0.99781962 0.99781953 0.99781945 + 1 li 3.0000 -0.88343421 -0.88343410 -0.88343408 + 2 h 1.0000 -0.97623661 -0.97623687 0.97623697 + 3 h 1.0000 -0.97623605 0.97623657 -0.97623641 + 4 h 1.0000 0.97623622 -0.97623576 -0.97623590 + 5 li 3.0000 0.88343509 0.88343503 -0.88343489 + 6 li 3.0000 0.88343495 -0.88343453 0.88343475 + 7 li 3.0000 -0.88343429 0.88343476 0.88343457 + 8 h 1.0000 0.97623484 0.97623483 0.97623487 Atomic Mass ----------- @@ -2494,13 +4711,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 24.7181114739 + Effective nuclear repulsion energy (a.u.) 24.7759062067 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000001144 0.0000001150 -0.0000000973 + 0.0000056960 0.0000042029 0.0000010892 NWChem DFT Module @@ -2534,9 +4751,9 @@ 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 -------------- @@ -2561,7 +4778,7 @@ 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. @@ -2573,937 +4790,1639 @@ 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: 62.6 - Time prior to 1st pass: 62.6 + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000138544954 + Grid integrated density: 16.000137118986 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2427625451 -5.50D+01 2.43D-03 1.66D-03 65.9 - Grid integrated density: 16.000139494733 + d= 0,ls=0.0,diis 1 -30.2419490004 -5.50D+01 1.16D-03 1.40D-03 10.3 + Grid integrated density: 16.000137575540 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2429719012 -2.09D-04 2.06D-03 2.68D-04 69.1 - Grid integrated density: 16.000140274467 + d= 0,ls=0.0,diis 2 -30.2420228294 -7.38D-05 3.68D-03 4.79D-04 10.6 + Grid integrated density: 16.000139552286 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2430135962 -4.17D-05 9.94D-04 8.88D-05 72.3 - Grid integrated density: 16.000139518871 + d= 0,ls=0.0,diis 3 -30.2421553261 -1.32D-04 1.28D-03 1.34D-04 10.9 + Grid integrated density: 16.000138429918 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2430444500 -3.09D-05 1.16D-04 5.65D-06 75.5 - Grid integrated density: 16.000139803282 + d= 0,ls=0.0,diis 4 -30.2422033970 -4.81D-05 2.63D-04 3.75D-06 11.2 + Grid integrated density: 16.000138655665 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2430457959 -1.35D-06 4.44D-05 2.90D-08 78.8 - Grid integrated density: 16.000139776489 + d= 0,ls=0.0,diis 5 -30.2422040466 -6.50D-07 9.62D-05 4.62D-08 11.6 + Grid integrated density: 16.000138638496 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2430458037 -7.78D-09 1.05D-05 1.78D-09 82.0 - Grid integrated density: 16.000139782324 + d= 0,ls=0.0,diis 6 -30.2422040603 -1.37D-08 2.04D-05 2.92D-09 11.9 + Grid integrated density: 16.000138645402 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -30.2430458042 -4.96D-10 2.32D-06 3.65D-11 85.2 + d= 0,ls=0.0,diis 7 -30.2422040610 -7.27D-10 1.72D-06 1.22D-11 12.2 - Total DFT energy = -30.243045804157 - One electron energy = -91.006459075724 - Coulomb energy = 42.514340442973 - Exchange-Corr. energy = -6.469038645321 - Nuclear repulsion energy = 24.718111473915 + Total DFT energy = -30.242204060997 + One electron energy = -91.148217277442 + Coulomb energy = 42.603821388283 + Exchange-Corr. energy = -6.473714378578 + Nuclear repulsion energy = 24.775906206742 - Numeric. integr. density = 16.000139782324 + Numeric. integr. density = 16.000138645402 - Total iterative time = 22.6s + Total iterative time = 2.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.604987D+00 - MO Center= -1.4D-05, -1.3D-05, -1.6D-05, r^2= 2.4D+00 + Vector 1 Occ=2.000000D+00 E=-1.602139D+00 + MO Center= -1.7D-05, 2.6D-06, 7.8D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.291449 1 Li s 60 0.291440 5 Li s - 89 0.291439 6 Li s 118 0.291440 7 Li s - 2 0.217228 1 Li s 61 0.217222 5 Li s - 90 0.217222 6 Li s 119 0.217222 7 Li s + 1 0.291405 1 Li s 60 0.291400 5 Li s + 89 0.291402 6 Li s 118 0.291409 7 Li s + 2 0.217647 1 Li s 61 0.217645 5 Li s + 90 0.217646 6 Li s 119 0.217650 7 Li s + 6 0.056128 1 Li s 65 0.056147 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.602504D+00 - MO Center= -5.9D-01, -5.7D-01, -6.0D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-1.599806D+00 + MO Center= -6.9D-01, 4.9D-01, 5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.507519 1 Li s 2 0.370310 1 Li s - 14 0.257627 1 Li s 60 -0.175719 5 Li s - 118 -0.173205 7 Li s 89 -0.158611 6 Li s + 118 0.502864 7 Li s 119 0.367043 7 Li s + 131 0.248897 7 Li s 1 -0.230456 1 Li s + 2 -0.168211 1 Li s 89 -0.150872 6 Li s + 60 -0.121546 5 Li s 14 -0.114125 1 Li s + 90 -0.110122 6 Li s 127 0.090641 7 Li s - Vector 3 Occ=2.000000D+00 E=-1.602504D+00 - MO Center= 1.1D-01, 8.6D-01, -9.7D-02, r^2= 1.7D+00 + Vector 3 Occ=2.000000D+00 E=-1.599806D+00 + MO Center= -1.5D-01, -7.2D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.436908 5 Li s 118 -0.387259 7 Li s - 61 0.318789 5 Li s 119 -0.282562 7 Li s - 73 0.221637 5 Li s 131 -0.196437 7 Li s + 1 0.443665 1 Li s 89 -0.340164 6 Li s + 2 0.323833 1 Li s 90 -0.248287 6 Li s + 14 0.219692 1 Li s 102 -0.168334 6 Li s + 60 -0.164915 5 Li s 61 -0.120373 5 Li s + 73 -0.081586 5 Li s 10 0.079986 1 Li s - Vector 4 Occ=2.000000D+00 E=-1.602504D+00 - MO Center= 4.8D-01, -3.0D-01, 6.9D-01, r^2= 1.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.599806D+00 + MO Center= 8.4D-01, 2.3D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.479382 6 Li s 90 0.349780 6 Li s - 118 -0.278818 7 Li s 102 0.243162 6 Li s - 119 -0.203439 7 Li s 60 -0.189586 5 Li s + 60 0.464403 5 Li s 89 -0.345204 6 Li s + 61 0.338970 5 Li s 90 -0.251966 6 Li s + 73 0.229582 5 Li s 102 -0.170655 6 Li s + 1 -0.087688 1 Li s 69 0.083662 5 Li s + 2 -0.064004 1 Li s 98 -0.062201 6 Li s - Vector 5 Occ=2.000000D+00 E=-1.989370D-01 - MO Center= -6.1D-08, -4.9D-08, -2.6D-07, r^2= 3.4D+00 + Vector 5 Occ=2.000000D+00 E=-1.999395D-01 + MO Center= 3.3D-06, 2.4D-06, 1.1D-06, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.191328 1 Li s 65 0.191326 5 Li s - 94 0.191327 6 Li s 123 0.191326 7 Li s + 6 0.190367 1 Li s 65 0.190376 5 Li s + 94 0.190374 6 Li s 123 0.190370 7 Li s + 32 0.129461 2 H s 42 0.129461 3 H s + 52 0.129458 4 H s 149 0.129458 8 H s + 31 0.125745 2 H s 41 0.125745 3 H s - Vector 6 Occ=2.000000D+00 E=-1.420555D-01 - MO Center= 1.3D-03, -1.5D-03, -8.8D-01, r^2= 3.7D+00 + Vector 6 Occ=2.000000D+00 E=-1.402579D-01 + MO Center= 6.9D-01, 5.2D-01, 4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.337587 6 Li s 102 0.336528 6 Li s - 127 -0.338092 7 Li s 131 -0.336784 7 Li s - 42 0.267928 3 H s 52 -0.268356 4 H s - 41 0.197429 3 H s 51 -0.197745 4 H s + 10 0.494295 1 Li s 14 0.492435 1 Li s + 149 0.334444 8 H s 148 0.238804 8 H s + 127 -0.235673 7 Li s 131 -0.235300 7 Li s + 52 -0.159379 4 H s 98 -0.153777 6 Li s + 147 0.153452 8 H s 102 -0.152607 6 Li s - Vector 7 Occ=2.000000D+00 E=-1.420555D-01 - MO Center= -6.3D-01, -5.7D-01, 3.1D-01, r^2= 3.7D+00 + Vector 7 Occ=2.000000D+00 E=-1.402578D-01 + MO Center= 6.5D-02, -9.7D-02, -8.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.393682 5 Li s 73 0.393060 5 Li s - 32 0.312356 2 H s 31 0.230163 2 H s - 98 -0.202621 6 Li s 102 -0.202215 6 Li s - 127 -0.181318 7 Li s 131 -0.180810 7 Li s - 42 -0.160787 3 H s + 127 0.418980 7 Li s 131 0.413275 7 Li s + 98 -0.379681 6 Li s 102 -0.373409 6 Li s + 52 0.283935 4 H s 42 -0.257463 3 H s + 51 0.202752 4 H s 41 -0.183863 3 H s + 50 0.130284 4 H s 123 -0.127438 7 Li s - Vector 8 Occ=2.000000D+00 E=-1.420555D-01 - MO Center= 6.3D-01, 5.7D-01, 5.7D-01, r^2= 3.4D+00 + Vector 8 Occ=2.000000D+00 E=-1.402577D-01 + MO Center= -7.5D-01, -4.3D-01, 3.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.417231 1 Li s 10 0.414647 1 Li s - 149 0.328499 8 H s 148 0.242038 8 H s - 127 -0.156635 7 Li s 131 -0.157297 7 Li s - 147 0.155005 8 H s 6 -0.151609 1 Li s + 69 0.477800 5 Li s 73 0.465830 5 Li s + 32 0.324430 2 H s 98 -0.285849 6 Li s + 102 -0.278633 6 Li s 31 0.231698 2 H s + 42 -0.194139 3 H s 30 0.148880 2 H s + 65 -0.145615 5 Li s 41 -0.138644 3 H s - Vector 9 Occ=0.000000D+00 E=-4.116744D-02 - MO Center= 5.0D-05, 6.3D-05, 8.0D-05, r^2= 2.7D+01 + Vector 9 Occ=0.000000D+00 E=-5.202949D-02 + MO Center= -8.2D-04, -3.5D-04, -8.9D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.262092 2 H s 43 0.262107 3 H s - 53 0.262113 4 H s 150 0.262017 8 H s - 69 -0.235262 5 Li s 98 -0.235535 6 Li s - 127 -0.235571 7 Li s 10 -0.233936 1 Li s - 102 -0.176844 6 Li s 131 -0.177602 7 Li s + 11 -0.240453 1 Li px 12 -0.240156 1 Li py + 13 -0.240029 1 Li pz 128 -0.239992 7 Li px + 130 0.239497 7 Li pz 70 0.238187 5 Li px + 71 0.238478 5 Li py 72 -0.238681 5 Li pz + 99 0.238474 6 Li px 100 -0.239111 6 Li py - Vector 10 Occ=0.000000D+00 E=-3.051720D-02 - MO Center= -3.2D-01, 3.6D-01, 1.6D+00, r^2= 2.7D+01 + Vector 10 Occ=0.000000D+00 E=-4.294866D-02 + MO Center= -1.6D+00, -8.3D-01, -7.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.716590 7 Li s 102 -5.398532 6 Li s - 127 -2.141215 7 Li s 98 1.722209 6 Li s - 73 -1.088632 5 Li s 128 -0.714627 7 Li px - 129 0.685700 7 Li py 99 -0.617121 6 Li px - 100 0.588273 6 Li py 132 0.590995 7 Li px + 10 4.963305 1 Li s 14 -4.206873 1 Li s + 127 -3.012574 7 Li s 131 2.575862 7 Li s + 13 1.367364 1 Li pz 12 1.341764 1 Li py + 11 1.179356 1 Li px 98 -1.124135 6 Li s + 130 0.969618 7 Li pz 102 0.963302 6 Li s - Vector 11 Occ=0.000000D+00 E=-3.051709D-02 - MO Center= 1.3D+00, 6.6D-01, -3.8D-01, r^2= 2.8D+01 + Vector 11 Occ=0.000000D+00 E=-4.294561D-02 + MO Center= -9.5D-02, 2.2D-01, 1.3D+00, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.807441 5 Li s 102 -4.687793 6 Li s - 131 -2.646068 7 Li s 69 -2.169014 5 Li s - 98 1.493109 6 Li s 127 0.843647 7 Li s - 72 -0.749041 5 Li pz 71 0.643118 5 Li py - 76 0.623360 5 Li pz 101 -0.591858 6 Li pz + 127 4.110103 7 Li s 98 -3.711839 6 Li s + 131 -3.479367 7 Li s 102 3.165863 6 Li s + 69 -1.757985 5 Li s 73 1.490553 5 Li s + 10 1.360334 1 Li s 128 1.308232 7 Li px + 99 1.227053 6 Li px 14 -1.176802 1 Li s - Vector 12 Occ=0.000000D+00 E=-3.051656D-02 - MO Center= -9.8D-01, -1.0D+00, -1.2D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.294313D-02 + MO Center= 1.7D+00, 6.1D-01, -5.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.531300 1 Li s 73 -3.037263 5 Li s - 10 -2.390249 1 Li s 102 -2.361271 6 Li s - 131 -2.132703 7 Li s 69 0.963853 5 Li s - 98 0.748516 6 Li s 11 -0.735088 1 Li px - 12 -0.727782 1 Li py 13 -0.705253 1 Li pz + 69 4.786937 5 Li s 73 -4.076641 5 Li s + 98 -3.413224 6 Li s 102 2.897763 6 Li s + 72 1.344304 5 Li pz 71 -1.312844 5 Li py + 70 -1.094181 5 Li px 101 1.064383 6 Li pz + 100 -1.032768 6 Li py 127 -0.869646 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.187693D-02 - MO Center= 9.9D-04, 5.5D-04, 4.7D-03, r^2= 4.1D+01 + Vector 13 Occ=0.000000D+00 E=-2.197449D-02 + MO Center= 1.4D+00, 5.7D-01, 5.4D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.608422 6 Li pz 134 -0.609353 7 Li pz - 17 0.600368 1 Li pz 76 0.598208 5 Li pz - 101 -0.340357 6 Li pz 130 -0.340490 7 Li pz - 13 0.337477 1 Li pz 72 0.337295 5 Li pz - 74 0.334266 5 Li px 15 -0.329948 1 Li px + 10 2.004400 1 Li s 150 -1.709572 8 H s + 127 -1.323141 7 Li s 53 1.126589 4 H s + 72 0.754587 5 Li pz 100 0.748812 6 Li py + 128 0.679399 7 Li px 101 0.539591 6 Li pz + 71 0.533848 5 Li py 14 0.507367 1 Li s - Vector 14 Occ=0.000000D+00 E=-1.187693D-02 - MO Center= 2.2D-03, 3.1D-03, -1.4D-04, r^2= 4.1D+01 + Vector 14 Occ=0.000000D+00 E=-2.197329D-02 + MO Center= 7.7D-02, -2.2D-01, -8.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.542150 5 Li py 133 0.544035 7 Li py - 16 -0.536617 1 Li py 104 -0.535304 6 Li py - 103 -0.510057 6 Li px 15 0.506108 1 Li px - 74 -0.508129 5 Li px 132 0.502844 7 Li px - 71 0.303753 5 Li py 129 0.303838 7 Li py + 127 1.618870 7 Li s 98 -1.424947 6 Li s + 53 -1.399109 4 H s 43 1.227846 3 H s + 69 -0.863261 5 Li s 33 0.744858 2 H s + 11 0.681107 1 Li px 10 0.673015 1 Li s + 70 0.617727 5 Li px 150 -0.579322 8 H s - Vector 15 Occ=0.000000D+00 E=-1.131620D-02 - MO Center= 1.1D+00, 1.1D+00, 1.3D+00, r^2= 4.2D+01 + Vector 15 Occ=0.000000D+00 E=-2.197236D-02 + MO Center= -1.4D+00, -3.4D-01, 3.2D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.751640 1 Li s 73 -3.145543 5 Li s - 102 -2.421671 6 Li s 10 2.254117 1 Li s - 131 -2.184051 7 Li s 69 -0.913333 5 Li s - 150 -0.868036 8 H s 98 -0.701799 6 Li s - 127 -0.635811 7 Li s 132 0.628704 7 Li px + 69 1.861948 5 Li s 33 -1.624017 2 H s + 98 -1.475485 6 Li s 43 1.285431 3 H s + 13 0.723581 1 Li pz 129 -0.718109 7 Li py + 99 -0.632288 6 Li px 130 0.596748 7 Li pz + 12 -0.591114 1 Li py 103 -0.500514 6 Li px - Vector 16 Occ=0.000000D+00 E=-1.131425D-02 - MO Center= -1.4D+00, -7.3D-01, 4.1D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.066131D-02 + MO Center= -4.0D-03, -6.1D-04, 1.4D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.801496 5 Li s 102 -4.696618 6 Li s - 131 -2.653449 7 Li s 69 2.020439 5 Li s - 98 -1.394010 6 Li s 33 -0.784404 2 H s - 127 -0.788303 7 Li s 17 0.736335 1 Li pz - 134 0.664273 7 Li pz 105 0.594962 6 Li pz + 74 -0.557055 5 Li px 103 -0.559177 6 Li px + 15 0.542361 1 Li px 132 0.543519 7 Li px + 70 -0.409395 5 Li px 99 -0.410210 6 Li px + 11 0.406566 1 Li px 128 0.406634 7 Li px + 16 -0.324854 1 Li py 133 0.323632 7 Li py - Vector 17 Occ=0.000000D+00 E=-1.131382D-02 - MO Center= 3.5D-01, -4.0D-01, -1.7D+00, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-2.066129D-02 + MO Center= -2.3D-04, -9.8D-04, -3.4D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.681325 7 Li s 102 -5.366460 6 Li s - 127 1.992572 7 Li s 98 -1.602129 6 Li s - 73 -1.080700 5 Li s 53 -0.774439 4 H s - 15 0.672053 1 Li px 74 0.627800 5 Li px - 43 0.623171 3 H s 75 -0.615566 5 Li py + 17 0.504596 1 Li pz 105 -0.505050 6 Li pz + 134 -0.502813 7 Li pz 76 0.498335 5 Li pz + 75 0.456360 5 Li py 133 0.453472 7 Li py + 16 -0.446618 1 Li py 104 -0.446942 6 Li py + 13 0.373083 1 Li pz 72 0.371721 5 Li pz - Vector 18 Occ=0.000000D+00 E= 1.218061D-03 - MO Center= 2.2D-04, 2.7D-04, 2.9D-04, r^2= 5.9D+01 + Vector 18 Occ=0.000000D+00 E=-3.050422D-03 + MO Center= 4.7D-04, 4.0D-04, -1.6D-05, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.488160 1 Li s 73 0.489023 5 Li s - 102 0.489097 6 Li s 131 0.489979 7 Li s - 33 -0.364922 2 H s 43 -0.364917 3 H s - 53 -0.364910 4 H s 150 -0.364895 8 H s - 11 0.336487 1 Li px 12 0.336479 1 Li py + 33 1.920684 2 H s 43 1.920729 3 H s + 53 1.920608 4 H s 150 1.920610 8 H s + 11 -1.041607 1 Li px 12 -1.038079 1 Li py + 13 -1.036216 1 Li pz 128 -1.036430 7 Li px + 130 1.032989 7 Li pz 72 -1.027643 5 Li pz - Vector 19 Occ=0.000000D+00 E= 9.214136D-03 - MO Center= -1.8D+00, -2.1D+00, -2.8D+00, r^2= 6.8D+01 + Vector 19 Occ=0.000000D+00 E=-3.956084D-05 + MO Center= -1.1D-03, 2.5D-02, -4.0D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 63.556021 1 Li s 73 -29.490076 5 Li s - 102 -19.756338 6 Li s 131 -14.305266 7 Li s - 15 6.991725 1 Li px 16 6.954192 1 Li py - 17 6.775543 1 Li pz 74 4.138114 5 Li px - 75 3.895067 5 Li py 103 3.374679 6 Li px + 76 -4.912165 5 Li pz 17 4.481157 1 Li pz + 15 -3.125250 1 Li px 132 3.103067 7 Li px + 74 -2.724492 5 Li px 103 2.703685 6 Li px + 72 -2.068403 5 Li pz 13 1.973767 1 Li pz + 104 1.805606 6 Li py 16 -1.788146 1 Li py - Vector 20 Occ=0.000000D+00 E= 9.221647D-03 - MO Center= 1.9D+00, 1.9D+00, -7.9D-01, r^2= 7.5D+01 + Vector 20 Occ=0.000000D+00 E=-3.831765D-05 + MO Center= -1.1D-01, -2.4D-01, 4.4D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 56.437249 5 Li s 102 -32.900483 6 Li s - 131 -32.362355 7 Li s 14 8.827091 1 Li s - 76 7.434021 5 Li pz 74 -5.490697 5 Li px - 75 -5.492892 5 Li py 105 5.031403 6 Li pz - 134 4.936551 7 Li pz 104 -3.806966 6 Li py + 104 4.395737 6 Li py 16 -4.104174 1 Li py + 132 -3.846912 7 Li px 15 3.764399 1 Li px + 74 -2.697103 5 Li px 103 2.613564 6 Li px + 75 2.361850 5 Li py 133 -2.071414 7 Li py + 100 1.858635 6 Li py 12 -1.789915 1 Li py - Vector 21 Occ=0.000000D+00 E= 9.223055D-03 - MO Center= -2.2D-01, 6.1D-02, 3.3D+00, r^2= 7.2D+01 + Vector 21 Occ=0.000000D+00 E=-3.658756D-05 + MO Center= 1.5D-01, 2.3D-01, 3.6D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -52.780143 7 Li s 102 50.712938 6 Li s - 132 -6.586077 7 Li px 104 6.534316 6 Li py - 133 6.290571 7 Li py 103 -5.984729 6 Li px - 134 4.347245 7 Li pz 105 -4.032047 6 Li pz - 14 3.374708 1 Li s 75 1.972403 5 Li py + 105 4.478260 6 Li pz 134 -4.470733 7 Li pz + 75 -3.869661 5 Li py 133 3.827273 7 Li py + 74 2.829964 5 Li px 103 -2.787582 6 Li px + 101 1.922996 6 Li pz 130 -1.919667 7 Li pz + 71 -1.662936 5 Li py 129 1.653500 7 Li py - Vector 22 Occ=0.000000D+00 E= 9.666832D-03 - MO Center= 3.0D-01, 3.0D-01, 2.8D-01, r^2= 6.5D+01 + Vector 22 Occ=0.000000D+00 E= 4.493208D-03 + MO Center= -7.0D-02, -3.2D-02, -6.1D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -5.573142 5 Li py 74 5.530578 5 Li px - 103 -5.509702 6 Li px 133 5.525706 7 Li py - 105 5.150352 6 Li pz 134 -5.159464 7 Li pz - 129 1.099202 7 Li py 70 1.090073 5 Li px - 71 -1.093483 5 Li py 99 -1.092457 6 Li px + 33 3.669048 2 H s 43 3.666211 3 H s + 53 3.661590 4 H s 150 3.657357 8 H s + 10 -1.770563 1 Li s 127 -1.695759 7 Li s + 98 -1.607827 6 Li s 69 -1.560453 5 Li s + 11 -1.533151 1 Li px 12 -1.528053 1 Li py - Vector 23 Occ=0.000000D+00 E= 9.668721D-03 - MO Center= 1.8D-01, -3.1D-01, -3.6D-02, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E= 7.295749D-03 + MO Center= -2.9D+00, -1.3D+00, -1.2D+00, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.468927 1 Li py 104 -6.113856 6 Li py - 17 -4.743488 1 Li pz 76 4.526378 5 Li pz - 103 -3.664572 6 Li px 74 3.575028 5 Li px - 105 -3.183821 6 Li pz 134 2.966421 7 Li pz - 102 2.096577 6 Li s 15 -1.671601 1 Li px + 14 49.333441 1 Li s 131 -31.234478 7 Li s + 102 -10.590705 6 Li s 73 -7.513888 5 Li s + 17 5.804943 1 Li pz 16 5.690635 1 Li py + 15 4.983161 1 Li px 134 4.196156 7 Li pz + 133 4.096635 7 Li py 105 2.347874 6 Li pz - Vector 24 Occ=0.000000D+00 E= 9.669159D-03 - MO Center= -3.2D-01, 2.0D-01, 8.5D-03, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E= 7.305506D-03 + MO Center= -6.3D-02, 2.1D-01, 2.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.549511 1 Li px 132 -6.074843 7 Li px - 17 -4.641529 1 Li pz 76 4.414822 5 Li pz - 133 -3.635295 7 Li py 75 3.584140 5 Li py - 134 -3.274751 7 Li pz 105 3.048376 6 Li pz - 131 2.385253 7 Li s 73 -2.060414 5 Li s + 131 -39.458939 7 Li s 102 37.292354 6 Li s + 73 16.614313 5 Li s 14 -14.441406 1 Li s + 132 -5.325064 7 Li px 103 -5.154706 6 Li px + 133 4.295915 7 Li py 104 4.101991 6 Li py + 134 3.598114 7 Li pz 74 -3.292559 5 Li px - Vector 25 Occ=0.000000D+00 E= 1.434794D-02 - MO Center= -6.2D-03, -7.2D-03, -9.6D-03, r^2= 6.7D+01 + Vector 25 Occ=0.000000D+00 E= 7.313126D-03 + MO Center= 3.0D+00, 1.2D+00, -1.1D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.403764 2 H s 43 2.404025 3 H s - 53 2.404093 4 H s 150 2.402463 8 H s - 17 -1.497215 1 Li pz 15 -1.487967 1 Li px - 16 -1.489898 1 Li py 76 -1.435493 5 Li pz - 104 -1.417113 6 Li py 132 -1.407989 7 Li px + 73 46.567177 5 Li s 102 -32.243878 6 Li s + 131 -8.874030 7 Li s 76 5.548203 5 Li pz + 14 -5.445130 1 Li s 75 -5.448709 5 Li py + 74 -4.678746 5 Li px 105 4.266303 6 Li pz + 104 -4.142400 6 Li py 103 2.427108 6 Li px - Vector 26 Occ=0.000000D+00 E= 2.073407D-02 - MO Center= 8.8D-01, 9.1D-01, 1.0D+00, r^2= 7.6D+01 + Vector 26 Occ=0.000000D+00 E= 1.538114D-02 + MO Center= 1.4D+00, 6.6D-01, 6.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 148.709429 1 Li s 73 -59.520709 5 Li s - 102 -46.741591 6 Li s 131 -42.455743 7 Li s - 15 13.813467 1 Li px 16 13.623845 1 Li py - 17 13.103535 1 Li pz 10 8.543756 1 Li s - 74 8.077024 5 Li px 75 7.920099 5 Li py + 14 137.057336 1 Li s 131 -87.389569 7 Li s + 102 -29.107985 6 Li s 73 -20.565172 5 Li s + 17 13.482786 1 Li pz 10 13.206001 1 Li s + 16 13.141265 1 Li py 15 10.779517 1 Li px + 134 10.319022 7 Li pz 133 9.971079 7 Li py - Vector 27 Occ=0.000000D+00 E= 2.082843D-02 - MO Center= -1.1D+00, -5.4D-01, 4.8D-01, r^2= 7.6D+01 + Vector 27 Occ=0.000000D+00 E= 1.554217D-02 + MO Center= 6.5D-02, -1.3D-01, -1.1D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 132.702505 5 Li s 102 -91.088381 6 Li s - 131 -51.338685 7 Li s 76 14.040149 5 Li pz - 75 -11.874334 5 Li py 105 11.709665 6 Li pz - 74 -10.260882 5 Li px 14 9.722474 1 Li s - 134 9.155715 7 Li pz 104 -9.004649 6 Li py + 131 -110.791820 7 Li s 102 104.124701 6 Li s + 73 48.010188 5 Li s 14 -41.336690 1 Li s + 132 -13.255629 7 Li px 103 -12.838768 6 Li px + 127 -10.624002 7 Li s 98 10.008371 6 Li s + 133 9.616059 7 Li py 74 -9.264480 5 Li px - Vector 28 Occ=0.000000D+00 E= 2.084507D-02 - MO Center= 4.9D-01, 1.7D-01, -5.2D-01, r^2= 6.2D+01 + Vector 28 Occ=0.000000D+00 E= 1.567519D-02 + MO Center= -1.5D+00, -5.6D-01, 5.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 79.789185 7 Li s 102 -68.009978 6 Li s - 73 -10.180223 5 Li s 133 -8.471233 7 Li py - 103 8.288285 6 Li px 132 7.445394 7 Li px - 104 -6.581010 6 Li py 134 -5.836579 7 Li pz - 74 4.576403 5 Li px 127 4.531123 7 Li s + 73 131.588867 5 Li s 102 -92.316498 6 Li s + 131 -24.058215 7 Li s 14 -15.210231 1 Li s + 76 13.134582 5 Li pz 75 -12.766148 5 Li py + 69 12.604073 5 Li s 105 10.623302 6 Li pz + 104 -10.265159 6 Li py 74 -9.975292 5 Li px - Vector 29 Occ=0.000000D+00 E= 2.084747D-02 - MO Center= -3.5D-02, -8.6D-02, -1.3D-01, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E= 1.970403D-02 + MO Center= -4.4D-03, -5.1D-04, 1.9D-04, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.596843 5 Li s 102 -17.768263 6 Li s - 76 2.963173 5 Li pz 104 -2.554094 6 Li py - 131 -2.377824 7 Li s 17 1.876413 1 Li pz - 14 1.548962 1 Li s 16 -1.320686 1 Li py - 103 1.308811 6 Li px 75 -1.077793 5 Li py + 15 1.004463 1 Li px 132 1.004916 7 Li px + 74 -0.976378 5 Li px 103 -0.971862 6 Li px + 104 -0.798987 6 Li py 75 0.790990 5 Li py + 16 -0.784458 1 Li py 133 0.780406 7 Li py + 70 0.539361 5 Li px 99 0.541616 6 Li px - Vector 30 Occ=0.000000D+00 E= 2.085042D-02 - MO Center= -2.3D-01, -4.8D-01, -9.0D-01, r^2= 6.7D+01 + Vector 30 Occ=0.000000D+00 E= 1.970405D-02 + MO Center= -1.1D-03, -2.2D-03, -6.1D-04, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 105.565755 7 Li s 102 -80.934995 6 Li s - 73 -20.329662 5 Li s 132 11.438706 7 Li px - 133 -9.797764 7 Li py 104 -8.989049 6 Li py - 103 8.621628 6 Li px 134 -7.545100 7 Li pz - 127 5.994625 7 Li s 74 4.732593 5 Li px + 76 1.035046 5 Li pz 17 1.021705 1 Li pz + 105 -1.024301 6 Li pz 134 -1.025349 7 Li pz + 16 -0.699155 1 Li py 104 -0.693343 6 Li py + 133 0.682323 7 Li py 75 0.673619 5 Li py + 13 -0.560786 1 Li pz 101 0.558278 6 Li pz - Vector 31 Occ=0.000000D+00 E= 3.823966D-02 - MO Center= -2.7D-01, -2.8D-01, -3.3D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.198710D-02 + MO Center= -1.9D-01, -6.4D-02, -2.2D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 140.650832 1 Li s 73 -56.299881 5 Li s - 102 -43.981428 6 Li s 131 -40.369595 7 Li s - 10 19.136401 1 Li s 15 14.267663 1 Li px - 16 14.169105 1 Li py 17 13.802799 1 Li pz - 69 -7.644880 5 Li s 74 7.559476 5 Li px + 14 123.256180 1 Li s 131 -80.591682 7 Li s + 102 -24.875086 6 Li s 10 23.319321 1 Li s + 73 -17.790054 5 Li s 127 -15.357241 7 Li s + 17 13.034277 1 Li pz 16 12.944325 1 Li py + 15 11.437175 1 Li px 134 9.663087 7 Li pz - Vector 32 Occ=0.000000D+00 E= 3.837119D-02 - MO Center= 3.6D-01, 1.9D-01, -1.3D-01, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.217785D-02 + MO Center= -1.1D-02, -2.7D-02, 1.1D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 128.777831 5 Li s 102 -86.214873 6 Li s - 131 -52.177548 7 Li s 69 17.392297 5 Li s - 76 14.536833 5 Li pz 75 -12.585720 5 Li py - 98 -11.638832 6 Li s 74 -11.541870 5 Li px - 105 11.110891 6 Li pz 14 9.614584 1 Li s + 131 -101.010736 7 Li s 102 94.367178 6 Li s + 73 46.976872 5 Li s 14 -40.333077 1 Li s + 127 -19.242509 7 Li s 98 17.986782 6 Li s + 132 -12.503825 7 Li px 103 -11.840569 6 Li px + 133 9.742053 7 Li py 104 9.353460 6 Li py - Vector 33 Occ=0.000000D+00 E= 3.839787D-02 - MO Center= -9.8D-02, 8.4D-02, 4.5D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.233796D-02 + MO Center= 9.6D-02, 3.0D-02, -9.3D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 125.657162 7 Li s 102 -103.722662 6 Li s - 73 -18.254653 5 Li s 127 16.950950 7 Li s - 98 -13.985706 6 Li s 132 13.789262 7 Li px - 133 -13.290067 7 Li py 103 11.999713 6 Li px - 104 -11.585853 6 Li py 134 -10.648153 7 Li pz + 73 121.722222 5 Li s 102 -88.091937 6 Li s + 69 23.387372 5 Li s 131 -20.191945 7 Li s + 98 -16.804782 6 Li s 14 -13.438391 1 Li s + 76 13.300754 5 Li pz 75 -12.903835 5 Li py + 74 -10.697055 5 Li px 105 10.415227 6 Li pz - Vector 34 Occ=0.000000D+00 E= 4.223549D-02 - MO Center= -3.5D-03, -3.1D-03, -4.7D-03, r^2= 4.4D+01 + Vector 34 Occ=0.000000D+00 E= 3.264833D-02 + MO Center= -5.7D-03, -1.3D-03, -1.7D-05, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.539294 2 H s 43 4.541541 3 H s - 53 4.541102 4 H s 150 4.530066 8 H s - 69 -3.576033 5 Li s 98 -3.581052 6 Li s - 127 -3.587833 7 Li s 10 -3.543566 1 Li s - 130 1.891101 7 Li pz 11 -1.881157 1 Li px + 33 4.450317 2 H s 43 4.444070 3 H s + 53 4.432137 4 H s 150 4.426971 8 H s + 69 -3.917108 5 Li s 98 -3.838313 6 Li s + 127 -3.739564 7 Li s 10 -3.679930 1 Li s + 70 1.671212 5 Li px 71 1.657764 5 Li py - Vector 35 Occ=0.000000D+00 E= 4.358523D-02 - MO Center= 2.9D-01, 3.0D-01, 3.0D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E= 3.679652D-02 + MO Center= 1.9D-01, 2.7D-01, 3.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -6.600918 5 Li py 105 6.619688 6 Li pz - 134 -6.622627 7 Li pz 133 6.571401 7 Li py - 74 6.501132 5 Li px 103 -6.479901 6 Li px - 71 2.993210 5 Li py 101 -3.002693 6 Li pz - 129 -3.001297 7 Li py 130 3.001734 7 Li pz + 105 -8.136212 6 Li pz 134 8.151657 7 Li pz + 133 -7.540510 7 Li py 75 7.459446 5 Li py + 103 5.915459 6 Li px 74 -5.868441 5 Li px + 101 3.107152 6 Li pz 130 -3.083960 7 Li pz + 71 -2.834944 5 Li py 129 2.762135 7 Li py - Vector 36 Occ=0.000000D+00 E= 4.358699D-02 - MO Center= -1.4D-01, -3.9D-01, 1.2D-01, r^2= 6.2D+01 + Vector 36 Occ=0.000000D+00 E= 3.679906D-02 + MO Center= -4.6D-02, -3.2D-01, 5.4D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.769048 1 Li py 104 -7.633597 6 Li py - 15 -5.782630 1 Li px 132 5.646207 7 Li px - 105 -4.509448 6 Li pz 134 4.480402 7 Li pz - 100 3.540503 6 Li py 12 -3.505307 1 Li py - 103 -3.439141 6 Li px 74 3.301984 5 Li px + 16 8.595612 1 Li py 104 -8.289617 6 Li py + 15 -6.447347 1 Li px 132 6.370188 7 Li px + 103 -5.330654 6 Li px 74 5.253834 5 Li px + 105 -3.433784 6 Li pz 100 3.381397 6 Li py + 134 3.364128 7 Li pz 133 3.334795 7 Li py - Vector 37 Occ=0.000000D+00 E= 4.358717D-02 - MO Center= -1.3D-01, 1.1D-01, -3.9D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E= 3.680054D-02 + MO Center= -5.4D-02, 8.9D-02, -3.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 7.794565 1 Li pz 76 -7.667575 5 Li pz - 15 -5.687187 1 Li px 132 5.533530 7 Li px - 75 -4.516964 5 Li py 133 4.460663 7 Li py - 72 3.559562 5 Li pz 13 -3.526370 1 Li pz - 74 -3.503245 5 Li px 103 3.349000 6 Li px + 17 8.945211 1 Li pz 76 -8.512576 5 Li pz + 15 -6.241179 1 Li px 132 6.249045 7 Li px + 74 -4.755271 5 Li px 103 4.764192 6 Li px + 75 -4.200667 5 Li py 133 4.202419 7 Li py + 72 3.529764 5 Li pz 13 -3.021386 1 Li pz - Vector 38 Occ=0.000000D+00 E= 4.594112D-02 - MO Center= -7.1D-01, 8.7D-01, 7.6D-01, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.755127D-02 + MO Center= -1.4D+00, -8.6D-01, -7.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 30.964263 7 Li s 69 -12.574851 5 Li s - 131 -11.150996 7 Li s 98 -9.971093 6 Li s - 10 -8.415624 1 Li s 128 6.248031 7 Li px - 130 -6.178580 7 Li pz 129 -6.077789 7 Li py - 53 4.557778 4 H s 73 4.518766 5 Li s + 14 50.707320 1 Li s 131 -27.530649 7 Li s + 10 -25.464034 1 Li s 102 -14.361338 6 Li s + 127 14.115018 7 Li s 73 -8.815515 5 Li s + 98 7.422835 6 Li s 17 5.843770 1 Li pz + 16 5.497849 1 Li py 13 -5.234661 1 Li pz - Vector 39 Occ=0.000000D+00 E= 4.594215D-02 - MO Center= 1.0D+00, 2.2D-01, -3.4D-01, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.756674D-02 + MO Center= -2.0D-02, 5.0D-02, 1.5D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 27.549724 5 Li s 98 -21.335625 6 Li s - 73 -9.947966 5 Li s 10 -8.279970 1 Li s - 102 7.648090 6 Li s 71 -5.925601 5 Li py - 72 5.526713 5 Li pz 70 -5.011108 5 Li px - 100 -4.852338 6 Li py 101 4.446551 6 Li pz + 131 -42.719680 7 Li s 102 41.651132 6 Li s + 127 20.865228 7 Li s 98 -20.469314 6 Li s + 73 10.657731 5 Li s 14 -9.589296 1 Li s + 103 -5.368634 6 Li px 132 -5.273922 7 Li px + 69 -5.195486 5 Li s 10 4.792881 1 Li s - Vector 40 Occ=0.000000D+00 E= 4.594243D-02 - MO Center= -3.4D-01, -1.1D+00, -4.2D-01, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.758207D-02 + MO Center= 1.4D+00, 8.5D-01, -7.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.714374 1 Li s 98 -20.268695 6 Li s - 14 -10.564486 1 Li s 102 7.335341 6 Li s - 69 -6.931931 5 Li s 11 6.029937 1 Li px - 13 5.823725 1 Li pz 12 5.302888 1 Li py - 99 4.571816 6 Li px 101 4.358179 6 Li pz + 73 52.329681 5 Li s 102 -30.263955 6 Li s + 69 -25.019724 5 Li s 131 -14.651030 7 Li s + 98 14.178782 6 Li s 14 -7.414467 1 Li s + 127 6.782288 7 Li s 75 -5.701785 5 Li py + 76 5.701025 5 Li pz 74 -5.305080 5 Li px - Vector 41 Occ=0.000000D+00 E= 7.426701D-02 - MO Center= 2.1D-05, -2.2D-05, -8.8D-05, r^2= 2.7D+01 + Vector 41 Occ=0.000000D+00 E= 6.887136D-02 + MO Center= -2.1D-04, -1.6D-05, 3.3D-05, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.910536 1 Li pz 72 0.910633 5 Li pz - 101 -0.910614 6 Li pz 130 -0.910614 7 Li pz - 12 -0.705103 1 Li py 71 0.705146 5 Li py - 100 -0.705159 6 Li py 129 0.705089 7 Li py - 17 -0.641761 1 Li pz 76 -0.642106 5 Li pz + 11 0.890321 1 Li px 70 -0.890906 5 Li px + 99 -0.890872 6 Li px 128 0.890446 7 Li px + 15 -0.666859 1 Li px 74 0.664356 5 Li px + 103 0.664022 6 Li px 132 -0.667208 7 Li px + 7 -0.612638 1 Li px 66 0.612736 5 Li px - Vector 42 Occ=0.000000D+00 E= 7.426701D-02 - MO Center= -6.1D-05, -2.8D-05, 1.8D-05, r^2= 2.7D+01 + Vector 42 Occ=0.000000D+00 E= 6.887137D-02 + MO Center= 1.3D-06, -9.2D-05, -7.1D-05, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.932832 1 Li px 70 -0.932824 5 Li px - 99 -0.932848 6 Li px 128 0.932848 7 Li px - 15 -0.657237 1 Li px 74 0.657140 5 Li px - 103 0.657120 6 Li px 132 -0.657801 7 Li px - 12 -0.644277 1 Li py 71 0.644336 5 Li py + 13 0.865147 1 Li pz 72 0.864775 5 Li pz + 101 -0.865080 6 Li pz 130 -0.864926 7 Li pz + 12 -0.677303 1 Li py 71 0.678004 5 Li py + 100 -0.677525 6 Li py 129 0.677762 7 Li py + 17 -0.646169 1 Li pz 76 -0.646645 5 Li pz - Vector 43 Occ=0.000000D+00 E= 9.079316D-02 - MO Center= -3.4D-01, -3.6D-01, -4.1D-01, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 8.420997D-02 + MO Center= -4.1D-01, -2.0D-01, -1.8D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 106.223976 1 Li s 73 -42.540386 5 Li s - 102 -33.406545 6 Li s 131 -30.277615 7 Li s - 15 9.965766 1 Li px 16 9.850096 1 Li py - 17 9.515953 1 Li pz 150 -6.196267 8 H s - 74 5.647976 5 Li px 75 5.535153 5 Li py + 14 103.721418 1 Li s 131 -63.062467 7 Li s + 102 -24.359879 6 Li s 73 -16.303491 5 Li s + 17 10.324715 1 Li pz 16 10.017676 1 Li py + 15 8.583561 1 Li px 134 7.536825 7 Li pz + 133 7.245235 7 Li py 150 -6.320855 8 H s - Vector 44 Occ=0.000000D+00 E= 9.086459D-02 - MO Center= 4.6D-01, 2.3D-01, -1.3D-01, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 8.432567D-02 + MO Center= -6.1D-04, 1.9D-02, 3.6D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 96.796429 5 Li s 102 -66.857118 6 Li s - 131 -37.102485 7 Li s 76 10.339274 5 Li pz - 75 -8.739297 5 Li py 105 8.315728 6 Li pz - 74 -7.657389 5 Li px 14 7.163044 1 Li s - 104 -6.702160 6 Li py 134 6.296637 7 Li pz + 131 -85.645140 7 Li s 102 81.663314 6 Li s + 73 31.911851 5 Li s 14 -27.925813 1 Li s + 132 -10.028502 7 Li px 103 -9.774752 6 Li px + 133 7.846339 7 Li py 104 7.566478 6 Li py + 74 -6.349166 5 Li px 15 -6.082891 1 Li px - Vector 45 Occ=0.000000D+00 E= 9.087957D-02 - MO Center= -1.2D-01, 1.3D-01, 5.5D-01, r^2= 3.2D+01 + Vector 45 Occ=0.000000D+00 E= 8.442732D-02 + MO Center= 4.2D-01, 1.9D-01, -1.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 95.739100 7 Li s 102 -76.587481 6 Li s - 73 -15.963240 5 Li s 132 9.852862 7 Li px - 133 -9.397171 7 Li py 103 8.560647 6 Li px - 104 -8.090603 6 Li py 134 -7.196033 7 Li pz - 53 -5.504799 4 H s 105 4.503954 6 Li pz + 73 103.345012 5 Li s 102 -68.122086 6 Li s + 131 -22.065362 7 Li s 14 -13.153886 1 Li s + 76 10.384283 5 Li pz 75 -10.073933 5 Li py + 74 -8.397561 5 Li px 105 7.975397 6 Li pz + 104 -7.638899 6 Li py 33 -6.098485 2 H s - Vector 46 Occ=0.000000D+00 E= 9.613669D-02 - MO Center= -3.1D-03, -3.6D-03, -4.9D-03, r^2= 2.8D+01 + Vector 46 Occ=0.000000D+00 E= 8.790791D-02 + MO Center= -2.2D-02, -1.2D-02, -1.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 15.231934 2 H s 43 15.233348 3 H s - 53 15.235225 4 H s 150 15.220943 8 H s - 10 -11.994980 1 Li s 69 -11.962793 5 Li s - 98 -11.954037 6 Li s 127 -11.956337 7 Li s - 11 -3.365090 1 Li px 12 -3.364475 1 Li py + 33 15.079655 2 H s 43 15.052801 3 H s + 53 15.032904 4 H s 150 14.999792 8 H s + 10 -12.234969 1 Li s 69 -12.208604 5 Li s + 98 -12.209146 6 Li s 127 -12.235439 7 Li s + 70 3.167700 5 Li px 99 3.168092 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.026884D-01 - MO Center= 2.9D-01, 2.9D-01, 3.3D-01, r^2= 2.7D+01 + Vector 47 Occ=0.000000D+00 E= 9.509570D-02 + MO Center= 5.5D-01, 1.4D-01, 1.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 31.690345 1 Li s 14 -29.716282 1 Li s - 69 -12.565992 5 Li s 73 11.763776 5 Li s - 127 -9.623822 7 Li s 98 -9.547819 6 Li s - 131 9.021183 7 Li s 102 8.931873 6 Li s - 150 -6.207053 8 H s 6 4.637450 1 Li s + 14 33.374091 1 Li s 131 -25.894786 7 Li s + 10 -25.209648 1 Li s 127 19.670365 7 Li s + 150 5.922139 8 H s 53 -4.619321 4 H s + 6 -4.467439 1 Li s 102 -4.060525 6 Li s + 13 -4.034506 1 Li pz 12 -3.958378 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.027425D-01 - MO Center= -2.8D-01, -3.0D-01, 1.2D-01, r^2= 2.7D+01 + Vector 48 Occ=0.000000D+00 E= 9.513424D-02 + MO Center= -3.7D-03, 1.5D-02, -2.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 29.204403 5 Li s 73 -27.000536 5 Li s - 127 -16.059559 7 Li s 98 -15.262079 6 Li s - 131 14.835178 7 Li s 102 14.106622 6 Li s - 33 -5.734565 2 H s 72 5.273596 5 Li pz - 65 4.260822 5 Li s 130 4.265786 7 Li pz + 102 25.990806 6 Li s 131 -25.678548 7 Li s + 98 -19.901729 6 Li s 127 19.495039 7 Li s + 14 -15.206603 1 Li s 73 14.894347 5 Li s + 10 11.670611 1 Li s 69 -11.270990 5 Li s + 43 4.682599 3 H s 53 -4.575160 4 H s - Vector 49 Occ=0.000000D+00 E= 1.027524D-01 - MO Center= -9.1D-03, 8.6D-03, -4.6D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 9.517347D-02 + MO Center= -5.5D-01, -1.5D-01, 1.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 26.219015 6 Li s 127 -25.708887 7 Li s - 102 -24.183445 6 Li s 131 23.686237 7 Li s - 43 -5.152786 3 H s 53 5.051792 4 H s - 100 4.545025 6 Li py 99 -4.511785 6 Li px - 129 4.506561 7 Li py 128 -4.471422 7 Li px + 73 33.121443 5 Li s 69 -25.445811 5 Li s + 102 -25.257202 6 Li s 98 19.347332 6 Li s + 33 5.979298 2 H s 131 -4.593792 7 Li s + 43 -4.548148 3 H s 65 -4.495652 5 Li s + 72 -4.048885 5 Li pz 71 3.975633 5 Li py - Vector 50 Occ=0.000000D+00 E= 1.081271D-01 - MO Center= 3.6D-04, 3.8D-04, 5.7D-04, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 1.074912D-01 + MO Center= 2.0D-03, 1.2D-03, -3.3D-05, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.288544 2 H s 43 2.289570 3 H s - 53 2.290103 4 H s 150 2.283006 8 H s - 6 -0.992846 1 Li s 65 -0.994291 5 Li s - 94 -0.994536 6 Li s 123 -0.994624 7 Li s - 74 0.888664 5 Li px 75 0.888949 5 Li py + 33 5.229148 2 H s 43 5.227080 3 H s + 53 5.222472 4 H s 150 5.218944 8 H s + 98 -1.747366 6 Li s 10 -1.738599 1 Li s + 69 -1.744817 5 Li s 127 -1.740726 7 Li s + 70 1.115610 5 Li px 99 1.115737 6 Li px - Vector 51 Occ=0.000000D+00 E= 1.457591D-01 - MO Center= 2.1D-01, 2.1D-01, 2.2D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.427212D-01 + MO Center= -2.9D-01, -1.4D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -2.467859 6 Li pz 130 2.467769 7 Li pz - 71 2.423279 5 Li py 129 -2.423966 7 Li py - 70 -2.383419 5 Li px 99 2.383856 6 Li px - 97 2.271164 6 Li pz 126 -2.271183 7 Li pz - 105 2.257421 6 Li pz 134 -2.257530 7 Li pz + 11 -2.599057 1 Li px 128 2.599685 7 Li px + 7 2.550330 1 Li px 124 -2.549970 7 Li px + 15 2.438949 1 Li px 132 -2.436343 7 Li px + 12 1.943414 1 Li py 100 -1.947390 6 Li py + 8 -1.911602 1 Li py 96 1.908831 6 Li py - Vector 52 Occ=0.000000D+00 E= 1.457591D-01 - MO Center= -1.8D-01, -2.3D-01, 9.7D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.427217D-01 + MO Center= 4.7D-03, -1.2D-02, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.665866 1 Li py 100 -2.668192 6 Li py - 128 2.468429 7 Li px 8 -2.454026 1 Li py - 11 -2.465415 1 Li px 96 2.453282 6 Li py - 16 -2.439348 1 Li py 104 2.433909 6 Li py - 7 2.270448 1 Li px 124 -2.268996 7 Li px + 13 -2.575669 1 Li pz 72 2.578175 5 Li pz + 9 2.533189 1 Li pz 68 -2.525844 5 Li pz + 17 2.428678 1 Li pz 76 -2.414166 5 Li pz + 12 1.766691 1 Li py 100 -1.766784 6 Li py + 8 -1.733309 1 Li py 96 1.732318 6 Li py - Vector 53 Occ=0.000000D+00 E= 1.457591D-01 - MO Center= -2.3D-02, 2.1D-02, -3.2D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.427222D-01 + MO Center= 2.9D-01, 1.5D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -2.963690 1 Li pz 72 2.966279 5 Li pz - 9 2.728097 1 Li pz 68 -2.727310 5 Li pz - 17 2.711313 1 Li pz 76 -2.705528 5 Li pz - 11 1.655164 1 Li px 128 -1.657520 7 Li px - 7 -1.524584 1 Li px 15 -1.516546 1 Li px + 70 -2.572912 5 Li px 99 2.571362 6 Li px + 66 2.526115 5 Li px 95 -2.526681 6 Li px + 74 2.420324 5 Li px 103 -2.424316 6 Li px + 71 1.977209 5 Li py 129 -1.973833 7 Li py + 67 -1.937892 5 Li py 125 1.939997 7 Li py - Vector 54 Occ=0.000000D+00 E= 1.578733D-01 - MO Center= -6.1D-02, -6.3D-02, -7.2D-02, r^2= 1.6D+01 + Vector 54 Occ=0.000000D+00 E= 1.547101D-01 + MO Center= 4.3D-03, 1.9D-03, 1.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.898837 1 Li s 73 -12.766334 5 Li s - 102 -9.940829 6 Li s 10 -9.216232 1 Li s - 131 -9.191765 7 Li s 150 -4.189143 8 H s - 69 3.688985 5 Li s 15 3.398708 1 Li px - 16 3.377967 1 Li py 17 3.300231 1 Li pz + 14 32.367876 1 Li s 131 -19.535909 7 Li s + 10 -8.015193 1 Li s 102 -8.000730 6 Li s + 73 -4.831362 5 Li s 127 4.831629 7 Li s + 17 3.567195 1 Li pz 16 3.475950 1 Li py + 150 -3.371687 8 H s 15 3.148489 1 Li px - Vector 55 Occ=0.000000D+00 E= 1.578770D-01 - MO Center= 7.8D-02, 4.5D-02, -2.4D-02, r^2= 1.6D+01 + Vector 55 Occ=0.000000D+00 E= 1.547190D-01 + MO Center= 7.7D-05, 3.1D-04, -2.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 29.080549 5 Li s 102 -19.288600 6 Li s - 131 -11.970232 7 Li s 69 -8.404153 5 Li s - 98 5.575084 6 Li s 33 -3.817992 2 H s - 127 3.458875 7 Li s 76 3.386618 5 Li pz - 75 -3.000131 5 Li py 74 -2.799503 5 Li px + 102 26.295796 6 Li s 131 -26.367402 7 Li s + 73 8.240843 5 Li s 14 -8.169115 1 Li s + 98 -6.510546 6 Li s 127 6.527519 7 Li s + 103 -3.240798 6 Li px 132 -3.244972 7 Li px + 104 2.775504 6 Li py 133 2.783367 7 Li py - Vector 56 Occ=0.000000D+00 E= 1.578778D-01 - MO Center= -1.7D-02, 1.9D-02, 9.7D-02, r^2= 1.6D+01 + Vector 56 Occ=0.000000D+00 E= 1.547276D-01 + MO Center= -6.7D-04, -5.3D-04, 1.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 28.226798 7 Li s 102 -23.525250 6 Li s - 127 -8.157683 7 Li s 98 6.798737 6 Li s - 73 -3.929642 5 Li s 53 -3.705840 4 H s - 132 3.208018 7 Li px 133 -3.122646 7 Li py - 43 3.088357 3 H s 103 2.799903 6 Li px + 73 32.436030 5 Li s 102 -19.646545 6 Li s + 69 -8.035299 5 Li s 131 -7.969312 7 Li s + 98 4.870494 6 Li s 14 -4.820058 1 Li s + 76 3.570912 5 Li pz 75 -3.484553 5 Li py + 33 -3.375686 2 H s 74 -3.156311 5 Li px - Vector 57 Occ=0.000000D+00 E= 1.745746D-01 - MO Center= -1.6D-01, -1.6D-01, -1.9D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 1.689931D-01 + MO Center= -3.9D-01, -1.3D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.118861 1 Li s 73 -22.003218 5 Li s - 102 -16.824768 6 Li s 131 -16.291125 7 Li s - 10 15.042674 1 Li s 6 -10.646491 1 Li s - 69 -6.005792 5 Li s 7 -5.279878 1 Li px - 8 -5.256315 1 Li py 15 5.193090 1 Li px + 14 48.645203 1 Li s 131 -35.320379 7 Li s + 10 14.187631 1 Li s 127 -10.284517 7 Li s + 6 -10.005524 1 Li s 102 -7.676858 6 Li s + 123 7.255826 7 Li s 73 -5.648178 5 Li s + 9 -5.466524 1 Li pz 8 -5.377169 1 Li py - Vector 58 Occ=0.000000D+00 E= 1.746011D-01 - MO Center= 1.8D-01, 1.4D-01, -6.8D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.690205D-01 + MO Center= -2.3D-03, 8.2D-03, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 50.729066 5 Li s 102 -29.846753 6 Li s - 131 -24.717124 7 Li s 69 13.808595 5 Li s - 65 -9.772426 5 Li s 98 -8.125181 6 Li s - 127 -6.727579 7 Li s 94 5.750145 6 Li s - 68 -5.672837 5 Li pz 76 5.407707 5 Li pz + 131 -38.646750 7 Li s 102 38.000471 6 Li s + 73 20.287829 5 Li s 14 -19.641232 1 Li s + 127 -11.226149 7 Li s 98 11.032320 6 Li s + 123 7.910781 7 Li s 94 -7.779999 6 Li s + 69 5.895951 5 Li s 10 -5.697046 1 Li s - Vector 59 Occ=0.000000D+00 E= 1.746062D-01 - MO Center= -1.8D-02, 1.9D-02, 2.6D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.690467D-01 + MO Center= 3.9D-01, 1.2D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -46.820690 7 Li s 102 43.515794 6 Li s - 127 -12.737974 7 Li s 98 11.839127 6 Li s - 123 9.014682 7 Li s 94 -8.378728 6 Li s - 124 5.053772 7 Li px 125 -4.956859 7 Li py - 95 4.840377 6 Li px 132 -4.854123 7 Li px + 73 48.737502 5 Li s 102 -36.126611 6 Li s + 69 14.093004 5 Li s 98 -10.464112 6 Li s + 65 -9.937046 5 Li s 94 7.373758 6 Li s + 131 -7.284138 7 Li s 68 -5.447504 5 Li pz + 67 5.359164 5 Li py 14 -5.326583 1 Li s - Vector 60 Occ=0.000000D+00 E= 2.106040D-01 - MO Center= -4.1D-05, -4.6D-05, -6.3D-05, r^2= 9.9D+00 + Vector 60 Occ=0.000000D+00 E= 2.191025D-01 + MO Center= -1.4D-04, -5.9D-05, -8.3D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.492391 2 H s 43 8.492480 3 H s - 53 8.492524 4 H s 150 8.491998 8 H s - 10 -5.986757 1 Li s 69 -5.989022 5 Li s - 98 -5.989431 6 Li s 127 -5.989221 7 Li s - 32 -1.784301 2 H s 42 -1.784414 3 H s + 33 8.263892 2 H s 43 8.263774 3 H s + 53 8.263551 4 H s 150 8.263403 8 H s + 10 -5.727220 1 Li s 69 -5.731515 5 Li s + 98 -5.730492 6 Li s 127 -5.729031 7 Li s + 32 -1.731901 2 H s 42 -1.731441 3 H s - Vector 61 Occ=0.000000D+00 E= 2.621473D-01 - MO Center= 1.3D-05, 1.2D-05, 1.8D-05, r^2= 1.2D+01 + Vector 61 Occ=0.000000D+00 E= 2.589046D-01 + MO Center= 6.1D-06, -1.2D-05, 4.0D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.547997 2 H s 43 3.548062 3 H s - 53 3.548109 4 H s 150 3.547679 8 H s - 32 -2.669809 2 H s 42 -2.669733 3 H s - 52 -2.669703 4 H s 149 -2.670125 8 H s - 10 -2.335830 1 Li s 69 -2.338146 5 Li s + 33 3.590133 2 H s 43 3.590034 3 H s + 53 3.589842 4 H s 150 3.589805 8 H s + 32 -2.937328 2 H s 42 -2.937176 3 H s + 52 -2.937301 4 H s 149 -2.936963 8 H s + 10 -2.337689 1 Li s 69 -2.343044 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.799315D-01 - MO Center= 1.1D-05, 1.7D-05, 2.3D-05, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.795737D-01 + MO Center= 8.7D-05, 1.3D-04, 3.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.905766 1 Li dyz 87 -0.905920 5 Li dyz - 116 -0.905932 6 Li dyz 145 0.906028 7 Li dyz - 7 0.665319 1 Li px 66 -0.665333 5 Li px - 95 -0.665307 6 Li px 124 0.665432 7 Li px - 25 -0.514423 1 Li dxy 84 -0.514390 5 Li dxy + 25 0.900644 1 Li dxy 84 0.902447 5 Li dxy + 113 -0.901497 6 Li dxy 142 -0.901656 7 Li dxy + 9 0.637963 1 Li pz 68 0.640903 5 Li pz + 97 -0.638698 6 Li pz 126 -0.639312 7 Li pz + 26 -0.513737 1 Li dxz 85 0.513307 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 2.799315D-01 - MO Center= 9.2D-06, 1.5D-05, 1.5D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.795737D-01 + MO Center= 1.0D-04, -1.2D-05, -4.6D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -0.819954 1 Li dxz 85 0.820057 5 Li dxz - 114 -0.820081 6 Li dxz 143 0.820041 7 Li dxz - 25 0.748993 1 Li dxy 84 0.749075 5 Li dxy - 113 -0.749054 6 Li dxy 142 -0.749085 7 Li dxy - 8 -0.602401 1 Li py 67 0.602243 5 Li py + 28 -0.817069 1 Li dyz 87 0.817114 5 Li dyz + 116 0.817106 6 Li dyz 145 -0.816856 7 Li dyz + 26 0.744258 1 Li dxz 85 -0.744660 5 Li dxz + 114 0.744772 6 Li dxz 143 -0.744363 7 Li dxz + 7 -0.580107 1 Li px 66 0.578687 5 Li px - Vector 64 Occ=0.000000D+00 E= 2.949970D-01 - MO Center= -3.0D-01, -3.1D-01, -3.6D-01, r^2= 1.5D+01 + Vector 64 Occ=0.000000D+00 E= 2.883008D-01 + MO Center= -4.0D-01, -1.5D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.462042 1 Li s 73 -19.836829 5 Li s - 102 -15.175190 6 Li s 6 -14.392761 1 Li s - 131 -14.449987 7 Li s 7 -6.689361 1 Li px - 8 -6.667037 1 Li py 9 -6.525726 1 Li pz - 65 5.772265 5 Li s 15 4.522840 1 Li px + 14 45.304128 1 Li s 131 -31.565029 7 Li s + 6 -12.997529 1 Li s 123 9.055427 7 Li s + 102 -8.272504 6 Li s 9 -6.395628 1 Li pz + 8 -6.315962 1 Li py 7 -5.678961 1 Li px + 73 -5.466663 5 Li s 126 -4.785805 7 Li pz - Vector 65 Occ=0.000000D+00 E= 2.950289D-01 - MO Center= 3.5D-01, 2.5D-01, -1.3D-01, r^2= 1.6D+01 + Vector 65 Occ=0.000000D+00 E= 2.883325D-01 + MO Center= 5.3D-03, -1.4D-02, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.351281 5 Li s 102 -27.977481 6 Li s - 131 -20.878570 7 Li s 65 -13.180120 5 Li s - 94 8.131335 6 Li s 68 -6.639899 5 Li pz - 123 6.067458 7 Li s 67 5.892157 5 Li py - 66 5.675501 5 Li px 76 4.768935 5 Li pz + 102 36.907502 6 Li s 131 -35.946651 7 Li s + 14 -16.405778 1 Li s 73 15.444952 5 Li s + 94 -10.567918 6 Li s 123 10.286516 7 Li s + 95 5.742597 6 Li px 124 5.629623 7 Li px + 96 -4.872599 6 Li py 125 -4.755814 7 Li py - Vector 66 Occ=0.000000D+00 E= 2.950353D-01 - MO Center= -5.3D-02, 5.6D-02, 4.8D-01, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 2.883652D-01 + MO Center= 3.9D-01, 1.6D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 42.679683 7 Li s 102 -38.115383 6 Li s - 123 -12.400732 7 Li s 94 11.074423 6 Li s - 124 -6.123359 7 Li px 125 6.027424 7 Li py - 95 -5.602714 6 Li px 96 5.512152 6 Li py - 126 4.980143 7 Li pz 132 4.337335 7 Li px + 73 45.957173 5 Li s 102 -30.722804 6 Li s + 65 -13.130657 5 Li s 131 -8.945110 7 Li s + 94 8.777884 6 Li s 68 -6.438328 5 Li pz + 67 6.369261 5 Li py 14 -6.289218 1 Li s + 66 5.772406 5 Li px 97 -4.664856 6 Li pz - Vector 67 Occ=0.000000D+00 E= 2.953060D-01 - MO Center= 1.2D-01, -1.4D-01, -4.8D-01, r^2= 9.4D+00 + Vector 67 Occ=0.000000D+00 E= 2.954019D-01 + MO Center= -5.0D-01, -1.0D-01, 9.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.076405 1 Li dzz 88 -1.072731 5 Li dzz - 27 -0.742964 1 Li dyy 115 0.739887 6 Li dyy - 25 0.688644 1 Li dxy 84 -0.691181 5 Li dxy - 83 0.624141 5 Li dxx 112 -0.622578 6 Li dxx - 26 -0.475922 1 Li dxz 114 0.478049 6 Li dxz + 24 1.080142 1 Li dxx 141 -1.080066 7 Li dxx + 28 0.695396 1 Li dyz 145 -0.695468 7 Li dyz + 27 -0.662499 1 Li dyy 115 0.662399 6 Li dyy + 117 -0.631644 6 Li dzz 146 0.631647 7 Li dzz + 86 -0.448527 5 Li dyy 144 0.448639 7 Li dyy - Vector 68 Occ=0.000000D+00 E= 2.953060D-01 - MO Center= -4.4D-01, -1.8D-01, 1.2D-01, r^2= 9.4D+00 + Vector 68 Occ=0.000000D+00 E= 2.954020D-01 + MO Center= 1.3D-04, -7.3D-04, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.049277 1 Li dxx 141 -1.045747 7 Li dxx - 27 -0.813118 1 Li dyy 115 0.810507 6 Li dyy - 28 0.672009 1 Li dyz 145 -0.674468 7 Li dyz - 117 -0.575624 6 Li dzz 146 0.576752 7 Li dzz - 26 -0.521291 1 Li dxz 114 0.523093 6 Li dxz + 29 0.910402 1 Li dzz 88 -0.910693 5 Li dzz + 27 -0.756464 1 Li dyy 86 0.755225 5 Li dyy + 115 0.756526 6 Li dyy 144 -0.755253 7 Li dyy + 117 -0.601108 6 Li dzz 146 0.601317 7 Li dzz + 25 0.586483 1 Li dxy 84 -0.586304 5 Li dxy - Vector 69 Occ=0.000000D+00 E= 2.953061D-01 - MO Center= 3.2D-01, 3.3D-01, 3.7D-01, r^2= 9.3D+00 + Vector 69 Occ=0.000000D+00 E= 2.954020D-01 + MO Center= 5.0D-01, 1.0D-01, 1.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.933635 6 Li dzz 146 -0.934093 7 Li dzz - 86 -0.883618 5 Li dyy 83 0.878991 5 Li dxx - 144 0.882597 7 Li dyy 112 -0.878108 6 Li dxx - 113 -0.605094 6 Li dxy 142 0.604785 7 Li dxy - 85 0.568862 5 Li dxz 143 -0.569568 7 Li dxz + 83 1.079540 5 Li dxx 112 -1.079684 6 Li dxx + 87 -0.695341 5 Li dyz 116 0.695201 6 Li dyz + 117 0.655749 6 Li dzz 146 -0.655750 7 Li dzz + 86 -0.647114 5 Li dyy 144 0.647227 7 Li dyy + 29 0.432513 1 Li dzz 88 -0.432519 5 Li dzz - Vector 70 Occ=0.000000D+00 E= 3.494659D-01 - MO Center= 2.7D-01, 2.8D-01, 3.6D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 3.499321D-01 + MO Center= -1.0D-01, -3.8D-01, 4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.525031 6 Li pz 126 -5.524989 7 Li pz - 67 -4.956892 5 Li py 125 4.961704 7 Li py - 66 4.811375 5 Li px 95 -4.815319 6 Li px - 113 -2.966117 6 Li dxy 142 2.966216 7 Li dxy - 85 2.657373 5 Li dxz 143 -2.653707 7 Li dxz + 96 -5.900614 6 Li py 8 5.855815 1 Li py + 7 -4.409349 1 Li px 124 4.424380 7 Li px + 66 3.348338 5 Li px 95 -3.333347 6 Li px + 26 -3.205062 1 Li dxz 114 3.175476 6 Li dxz + 12 -2.698103 1 Li py 100 2.668124 6 Li py - Vector 71 Occ=0.000000D+00 E= 3.494665D-01 - MO Center= -4.2D-01, -9.4D-02, 5.7D-02, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 3.499324D-01 + MO Center= 5.7D-02, -8.7D-03, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 6.099004 1 Li px 124 -6.117284 7 Li px - 8 -4.246783 1 Li py 96 4.255516 6 Li py - 28 -3.272844 1 Li dyz 145 3.259039 7 Li dyz - 67 3.192657 5 Li py 125 -3.183589 7 Li py - 97 2.891552 6 Li pz 126 -2.887105 7 Li pz + 68 -4.934745 5 Li pz 9 4.893641 1 Li pz + 66 -4.624173 5 Li px 95 4.619428 6 Li px + 7 -4.069505 1 Li px 124 4.064432 7 Li px + 97 -3.800908 6 Li pz 126 3.759501 7 Li pz + 25 -2.686340 1 Li dxy 84 2.661060 5 Li dxy - Vector 72 Occ=0.000000D+00 E= 3.494666D-01 - MO Center= 1.5D-01, -1.9D-01, -4.2D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 3.499327D-01 + MO Center= 3.6D-02, 3.8D-01, 7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 6.011378 1 Li pz 68 -6.024708 5 Li pz - 8 -4.584872 1 Li py 96 4.597767 6 Li py - 66 -3.809361 5 Li px 95 3.815556 6 Li px - 25 -3.219415 1 Li dxy 84 3.209146 5 Li dxy - 13 -2.805499 1 Li pz 72 2.791230 5 Li pz + 67 5.914942 5 Li py 125 -5.897526 7 Li py + 97 -4.247911 6 Li pz 126 4.255420 7 Li pz + 9 -3.496852 1 Li pz 68 3.503795 5 Li pz + 85 -3.214179 5 Li dxz 143 3.226270 7 Li dxz + 71 -2.696375 5 Li py 129 2.708896 7 Li py - Vector 73 Occ=0.000000D+00 E= 3.542374D-01 - MO Center= -1.2D-01, 1.9D-01, 2.0D-01, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.534983D-01 + MO Center= -2.3D-01, 4.1D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 14.252020 7 Li s 98 -6.608333 6 Li s - 69 -6.151023 5 Li s 123 5.899051 7 Li s - 53 -4.100281 4 H s 124 3.515113 7 Li px - 125 -3.481013 7 Li py 126 -3.483014 7 Li pz - 52 3.319014 4 H s 94 -2.734647 6 Li s + 127 11.804120 7 Li s 69 -6.434074 5 Li s + 131 -6.331813 7 Li s 123 6.075892 7 Li s + 53 -3.754694 4 H s 126 -3.615227 7 Li pz + 124 3.560008 7 Li px 73 3.432379 5 Li s + 125 -3.360368 7 Li py 65 -3.309110 5 Li s - Vector 74 Occ=0.000000D+00 E= 3.542382D-01 - MO Center= 2.7D-01, 4.8D-03, -9.4D-04, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 3.535023D-01 + MO Center= 2.2D-01, 6.9D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.033300 5 Li s 98 -11.912157 6 Li s - 65 4.981159 5 Li s 94 -4.930604 6 Li s - 33 -3.461901 2 H s 43 3.427040 3 H s - 67 -3.024845 5 Li py 68 2.993860 5 Li pz - 97 3.003123 6 Li pz 96 -2.959102 6 Li py + 69 10.249078 5 Li s 10 -6.720312 1 Li s + 98 -6.176347 6 Li s 73 -5.490420 5 Li s + 65 5.273124 5 Li s 14 3.587212 1 Li s + 6 -3.457847 1 Li s 67 -3.465874 5 Li py + 102 3.307025 6 Li s 33 -3.259218 2 H s - Vector 75 Occ=0.000000D+00 E= 3.542405D-01 - MO Center= -1.6D-01, -1.9D-01, -1.9D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.535042D-01 + MO Center= 1.8D-02, -4.7D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 14.582532 1 Li s 6 6.040998 1 Li s - 69 -5.695748 5 Li s 98 -5.435851 6 Li s - 150 -4.194885 8 H s 7 3.609291 1 Li px - 8 3.565597 1 Li py 9 3.553158 1 Li pz - 127 -3.449533 7 Li s 149 3.384679 8 H s + 98 -10.043617 6 Li s 10 9.706919 1 Li s + 102 5.365338 6 Li s 14 -5.205073 1 Li s + 94 -5.167934 6 Li s 6 4.997332 1 Li s + 95 3.249040 6 Li px 97 3.212342 6 Li pz + 9 3.181186 1 Li pz 43 3.193585 3 H s - Vector 76 Occ=0.000000D+00 E= 3.653781D-01 - MO Center= -4.6D-05, 1.1D-05, 8.4D-05, r^2= 9.1D+00 + Vector 76 Occ=0.000000D+00 E= 3.631751D-01 + MO Center= -6.3D-05, -2.4D-05, 8.9D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.078422 1 Li dzz 88 1.078835 5 Li dzz - 117 1.078830 6 Li dzz 146 1.078791 7 Li dzz - 27 -0.855358 1 Li dyy 86 -0.855648 5 Li dyy - 115 -0.855726 6 Li dyy 144 -0.855622 7 Li dyy - 68 0.441876 5 Li pz 9 0.439455 1 Li pz + 24 1.090873 1 Li dxx 83 1.090426 5 Li dxx + 112 1.090356 6 Li dxx 141 1.090996 7 Li dxx + 27 -0.790342 1 Li dyy 86 -0.789972 5 Li dyy + 115 -0.790042 6 Li dyy 144 -0.790104 7 Li dyy + 7 0.439252 1 Li px 124 0.440367 7 Li px - Vector 77 Occ=0.000000D+00 E= 3.653781D-01 - MO Center= 5.8D-05, 4.3D-06, -5.9D-05, r^2= 9.1D+00 + Vector 77 Occ=0.000000D+00 E= 3.631751D-01 + MO Center= -1.6D-04, -7.0D-05, -1.1D-05, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.116439 1 Li dxx 83 1.116764 5 Li dxx - 112 1.116892 6 Li dxx 141 1.116998 7 Li dxx - 27 -0.751390 1 Li dyy 86 -0.751569 5 Li dyy - 115 -0.751751 6 Li dyy 144 -0.751785 7 Li dyy - 124 0.457582 7 Li px 7 0.454359 1 Li px + 29 1.085521 1 Li dzz 88 1.086259 5 Li dzz + 117 1.086093 6 Li dzz 146 1.085597 7 Li dzz + 27 -0.802912 1 Li dyy 86 -0.803550 5 Li dyy + 115 -0.803665 6 Li dyy 144 -0.802736 7 Li dyy + 68 0.437508 5 Li pz 97 -0.436796 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.716960D-01 - MO Center= 4.0D-01, 4.0D-01, 4.7D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.737514D-01 + MO Center= -7.7D-01, -3.2D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.191041 1 Li s 73 -10.207610 5 Li s - 149 9.421548 8 H s 102 -7.543822 6 Li s - 131 -7.439638 7 Li s 10 4.495464 1 Li s - 32 -3.817667 2 H s 42 -2.821427 3 H s - 6 -2.793478 1 Li s 52 -2.782429 4 H s + 73 22.583269 5 Li s 102 -15.154600 6 Li s + 32 9.856076 2 H s 42 -6.615215 3 H s + 69 6.304303 5 Li s 131 -4.564581 7 Li s + 98 -4.231854 6 Li s 14 -2.864053 1 Li s + 9 -2.795348 1 Li pz 125 2.705560 7 Li py - Vector 79 Occ=0.000000D+00 E= 3.717002D-01 - MO Center= -4.1D-01, -3.8D-01, 1.7D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.737572D-01 + MO Center= 1.6D-02, -3.6D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.129113 5 Li s 102 -12.958579 6 Li s - 131 -12.090905 7 Li s 32 8.638008 2 H s - 42 -4.839697 3 H s 52 -4.515631 4 H s - 69 4.105558 5 Li s 9 -2.941763 1 Li pz - 65 -2.572866 5 Li s 76 2.554088 5 Li pz + 131 -18.574994 7 Li s 102 17.928472 6 Li s + 52 -8.118436 4 H s 42 7.831777 3 H s + 73 7.413661 5 Li s 14 -6.767088 1 Li s + 127 -5.205524 7 Li s 98 5.018574 6 Li s + 32 3.240219 2 H s 149 -2.953521 8 H s - Vector 80 Occ=0.000000D+00 E= 3.717011D-01 - MO Center= 1.7D-02, -1.7D-02, -6.4D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.737632D-01 + MO Center= 7.6D-01, 3.5D-01, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.930815 7 Li s 102 20.365917 6 Li s - 52 -7.814779 4 H s 42 7.604084 3 H s - 127 -3.711204 7 Li s 98 3.611822 6 Li s - 7 2.508559 1 Li px 66 2.489153 5 Li px - 67 -2.480802 5 Li py 8 -2.458389 1 Li py + 14 22.814711 1 Li s 131 -14.457703 7 Li s + 149 9.979572 8 H s 10 6.407790 1 Li s + 52 -6.322426 4 H s 102 -4.983039 6 Li s + 127 -4.058901 7 Li s 73 -3.374010 5 Li s + 68 -2.809932 5 Li pz 96 -2.717345 6 Li py - Vector 81 Occ=0.000000D+00 E= 4.461082D-01 - MO Center= 3.3D-05, 3.5D-05, 3.8D-05, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.450976D-01 + MO Center= -6.0D-05, -2.4D-05, -3.0D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.411810 1 Li s 65 3.412097 5 Li s - 94 3.412102 6 Li s 123 3.412128 7 Li s - 24 -1.498333 1 Li dxx 27 -1.498323 1 Li dyy - 29 -1.498330 1 Li dzz 83 -1.498365 5 Li dxx - 86 -1.498356 5 Li dyy 88 -1.498394 5 Li dzz + 6 3.516071 1 Li s 65 3.515820 5 Li s + 94 3.515734 6 Li s 123 3.515898 7 Li s + 24 -1.547601 1 Li dxx 27 -1.547546 1 Li dyy + 29 -1.547611 1 Li dzz 83 -1.547452 5 Li dxx + 86 -1.547473 5 Li dyy 88 -1.547430 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.716537D-01 - MO Center= -3.1D-05, -1.9D-05, 2.4D-05, r^2= 9.3D+00 + Vector 82 Occ=0.000000D+00 E= 4.725757D-01 + MO Center= 5.6D-05, -1.7D-05, -2.9D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.423845 1 Li px 66 -1.423804 5 Li px - 95 -1.423835 6 Li px 124 1.423943 7 Li px - 24 1.250283 1 Li dxx 83 1.250270 5 Li dxx - 112 1.250300 6 Li dxx 141 1.250116 7 Li dxx - 8 -0.994901 1 Li py 67 0.994861 5 Li py + 9 1.348515 1 Li pz 68 1.348533 5 Li pz + 97 -1.348469 6 Li pz 126 -1.348450 7 Li pz + 29 1.190953 1 Li dzz 88 1.191162 5 Li dzz + 117 1.190903 6 Li dzz 146 1.191065 7 Li dzz + 8 -1.061256 1 Li py 67 1.061337 5 Li py - Vector 83 Occ=0.000000D+00 E= 4.716537D-01 - MO Center= 2.2D-05, -4.2D-06, -5.0D-05, r^2= 9.3D+00 + Vector 83 Occ=0.000000D+00 E= 4.725757D-01 + MO Center= -5.5D-05, 1.7D-05, -1.0D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.396485 1 Li pz 68 1.396626 5 Li pz - 97 -1.396431 6 Li pz 126 -1.396425 7 Li pz - 29 1.226212 1 Li dzz 88 1.226094 5 Li dzz - 117 1.226290 6 Li dzz 146 1.226259 7 Li dzz - 8 -1.069678 1 Li py 67 1.069661 5 Li py + 7 1.391406 1 Li px 66 -1.391236 5 Li px + 95 -1.391064 6 Li px 124 1.391482 7 Li px + 24 1.228893 1 Li dxx 83 1.228786 5 Li dxx + 112 1.228934 6 Li dxx 141 1.228698 7 Li dxx + 8 -0.944233 1 Li py 67 0.944454 5 Li py - Vector 84 Occ=0.000000D+00 E= 4.825292D-01 - MO Center= 1.6D-01, 1.5D-01, 1.8D-01, r^2= 8.4D+00 + Vector 84 Occ=0.000000D+00 E= 4.842814D-01 + MO Center= 1.7D-01, -2.7D-02, -2.8D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.487451 1 Li s 73 -5.369049 5 Li s - 149 4.680282 8 H s 131 -4.313957 7 Li s - 102 -3.804441 6 Li s 6 -2.796169 1 Li s - 150 -2.640803 8 H s 96 -1.896339 6 Li py - 32 -1.863167 2 H s 124 -1.862565 7 Li px + 131 9.272816 7 Li s 14 -7.912476 1 Li s + 52 3.651531 4 H s 149 -3.115043 8 H s + 123 -2.422777 7 Li s 6 2.066399 1 Li s + 67 1.794697 5 Li py 97 1.775752 6 Li pz + 53 -1.762437 4 H s 96 1.647613 6 Li py - Vector 85 Occ=0.000000D+00 E= 4.825314D-01 - MO Center= -8.7D-02, -2.2D-01, 5.4D-02, r^2= 8.4D+00 + Vector 85 Occ=0.000000D+00 E= 4.842835D-01 + MO Center= -5.3D-03, 7.6D-02, -2.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.134967 5 Li s 131 -8.887380 7 Li s - 32 4.213100 2 H s 102 -4.083526 6 Li s - 52 -3.085798 4 H s 65 -2.517787 5 Li s - 33 -2.376956 2 H s 9 -1.988437 1 Li pz - 123 1.844110 7 Li s 53 1.740871 4 H s + 102 7.717937 6 Li s 14 -6.910046 1 Li s + 131 -4.970302 7 Li s 73 4.162414 5 Li s + 42 3.041135 3 H s 149 -2.720662 8 H s + 94 -2.018055 6 Li s 52 -1.960165 4 H s + 66 1.918405 5 Li px 124 1.830512 7 Li px - Vector 86 Occ=0.000000D+00 E= 4.825318D-01 - MO Center= -7.5D-02, 6.2D-02, -2.4D-01, r^2= 8.4D+00 + Vector 86 Occ=0.000000D+00 E= 4.842859D-01 + MO Center= -1.7D-01, -4.9D-02, 5.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.311562 6 Li s 131 -9.225275 7 Li s - 42 4.274691 3 H s 52 -3.203163 4 H s - 73 -2.580239 5 Li s 94 -2.554705 6 Li s - 43 -2.411638 3 H s 8 -1.927895 1 Li py - 123 1.914373 7 Li s 53 1.807110 4 H s + 73 9.702803 5 Li s 102 -7.190516 6 Li s + 32 3.826656 2 H s 42 -2.835822 3 H s + 65 -2.540100 5 Li s 94 1.882326 6 Li s + 33 -1.846494 2 H s 125 1.830475 7 Li py + 9 -1.812344 1 Li pz 8 1.558608 1 Li py - Vector 87 Occ=0.000000D+00 E= 5.005230D-01 - MO Center= -3.1D-01, -3.1D-01, -3.6D-01, r^2= 8.0D+00 + Vector 87 Occ=0.000000D+00 E= 4.995615D-01 + MO Center= -2.0D-01, 3.7D-01, 3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.824313 1 Li s 69 -3.455355 5 Li s - 149 -2.807818 8 H s 24 -2.775976 1 Li dxx - 27 -2.775524 1 Li dyy 29 -2.772263 1 Li dzz - 150 2.759490 8 H s 98 -2.736784 6 Li s - 127 -2.632098 7 Li s 7 -2.247698 1 Li px + 127 8.420786 7 Li s 69 -4.319340 5 Li s + 52 -3.308464 4 H s 98 -3.317969 6 Li s + 53 2.834983 4 H s 144 -2.700370 7 Li dyy + 146 -2.693032 7 Li dzz 141 -2.674712 7 Li dxx + 131 -2.650919 7 Li s 124 -2.251486 7 Li px + + Vector 88 Occ=0.000000D+00 E= 4.995618D-01 + MO Center= 4.7D-01, -2.3D-02, 2.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -7.278872 6 Li s 69 6.904912 5 Li s + 42 2.860185 3 H s 32 -2.713100 2 H s + 43 -2.450922 3 H s 112 2.357731 6 Li dxx + 33 2.325025 2 H s 117 2.312183 6 Li dzz + 102 2.294262 6 Li s 115 2.305491 6 Li dyy + + Vector 89 Occ=0.000000D+00 E= 4.995626D-01 + MO Center= -2.7D-01, -3.4D-01, -3.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.672513 1 Li s 98 -3.447548 6 Li s + 149 -3.406339 8 H s 69 -3.087765 5 Li s + 150 2.919230 8 H s 24 -2.764013 1 Li dxx + 27 -2.773621 1 Li dyy 29 -2.771261 1 Li dzz + 14 -2.721027 1 Li s 7 -2.231271 1 Li px + + Vector 90 Occ=0.000000D+00 E= 5.446618D-01 + MO Center= 2.2D-04, 8.0D-05, 1.1D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.232984 2 H s 43 8.233293 3 H s + 53 8.233850 4 H s 150 8.234291 8 H s + 10 -5.659929 1 Li s 69 -5.658863 5 Li s + 98 -5.659186 6 Li s 127 -5.659560 7 Li s + 32 -4.130060 2 H s 42 -4.129619 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.640089D-01 + MO Center= 3.0D-01, 1.4D-01, 1.4D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 3.265127 5 Li px 95 -3.264677 6 Li px + 87 -2.662674 5 Li dyz 116 2.662663 6 Li dyz + 97 2.424846 6 Li pz 67 -2.412774 5 Li py + 126 -2.423877 7 Li pz 125 2.411740 7 Li py + 85 1.967830 5 Li dxz 113 -1.977396 6 Li dxy + + Vector 92 Occ=0.000000D+00 E= 5.640092D-01 + MO Center= 3.4D-02, -1.3D-01, -1.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -2.916299 1 Li pz 68 2.918010 5 Li pz + 8 2.807270 1 Li py 96 -2.807974 6 Li py + 25 2.378578 1 Li dxy 84 -2.380069 5 Li dxy + 26 -2.290277 1 Li dxz 114 2.290689 6 Li dxz + 67 1.806882 5 Li py 125 -1.807467 7 Li py + + Vector 93 Occ=0.000000D+00 E= 5.640094D-01 + MO Center= -3.3D-01, -1.4D-02, 1.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.446412 1 Li px 124 -3.446578 7 Li px + 28 -2.811161 1 Li dyz 145 2.811276 7 Li dyz + 8 -1.816669 1 Li py 96 1.818007 6 Li py + 97 1.771324 6 Li pz 126 -1.770151 7 Li pz + 67 1.677364 5 Li py 125 -1.676330 7 Li py + + Vector 94 Occ=0.000000D+00 E= 5.787906D-01 + MO Center= 3.9D-01, 2.1D-01, 1.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.232805 1 Li s 131 -10.227155 7 Li s + 102 -4.116817 6 Li s 149 -3.842329 8 H s + 6 3.076838 1 Li s 73 -2.888841 5 Li s + 150 -2.548955 8 H s 124 2.338015 7 Li px + 141 2.321834 7 Li dxx 52 2.280259 4 H s + + Vector 95 Occ=0.000000D+00 E= 5.788044D-01 + MO Center= 2.1D-02, -4.5D-02, -3.4D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.331559 7 Li s 102 13.175199 6 Li s + 73 5.584544 5 Li s 14 -4.428176 1 Li s + 52 3.184517 4 H s 42 -2.925733 3 H s + 123 -2.549505 7 Li s 94 2.344015 6 Li s + 117 -2.159899 6 Li dzz 53 2.113229 4 H s + + Vector 96 Occ=0.000000D+00 E= 5.788157D-01 + MO Center= -4.2D-01, -1.7D-01, 1.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.866335 5 Li s 102 -11.511612 6 Li s + 32 -3.734202 2 H s 131 -3.407656 7 Li s + 65 2.990545 5 Li s 42 2.549776 3 H s + 33 -2.485838 2 H s 95 -2.322094 6 Li px + 112 2.332463 6 Li dxx 69 2.183645 5 Li s + + Vector 97 Occ=0.000000D+00 E= 6.565555D-01 + MO Center= -8.2D-01, -1.2D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.052023 1 Li s 131 -24.245673 7 Li s + 6 -9.287315 1 Li s 123 8.025244 7 Li s + 8 -6.374330 1 Li py 9 -6.398113 1 Li pz + 125 -5.648500 7 Li py 126 -5.673027 7 Li pz + 7 -5.490527 1 Li px 124 4.459853 7 Li px + + Vector 98 Occ=0.000000D+00 E= 6.565723D-01 + MO Center= 2.5D-02, -1.1D-01, 3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.414372 6 Li s 131 -20.851846 7 Li s + 14 -15.413949 1 Li s 73 12.851370 5 Li s + 94 -7.744690 6 Li s 123 6.891063 7 Li s + 95 5.902971 6 Li px 124 5.411709 7 Li px + 6 5.101644 1 Li s 96 -4.770174 6 Li py + + Vector 99 Occ=0.000000D+00 E= 6.565908D-01 + MO Center= 8.0D-01, 2.3D-01, -2.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.565850 5 Li s 102 -22.072323 6 Li s + 65 -9.766208 5 Li s 94 7.291956 6 Li s + 67 6.633884 5 Li py 68 -6.654093 5 Li pz + 66 5.912051 5 Li px 96 5.212658 6 Li py + 97 -5.232099 6 Li pz 131 -3.997238 7 Li s + + Vector 100 Occ=0.000000D+00 E= 9.236547D-01 + MO Center= -2.3D-02, -2.2D-02, -1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.281749 5 Li px 95 -1.281967 6 Li px + 67 -1.266203 5 Li py 125 1.266682 7 Li py + 97 1.115543 6 Li pz 126 -1.115761 7 Li pz + 83 -0.830173 5 Li dxx 112 0.830244 6 Li dxx + 86 0.820065 5 Li dyy 144 -0.820413 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 9.236549D-01 + MO Center= -2.3D-03, 2.1D-03, 3.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.502743 1 Li pz 68 -1.502598 5 Li pz + 29 0.973420 1 Li dzz 88 -0.973032 5 Li dzz + 8 -0.847852 1 Li py 96 0.847841 6 Li py + 66 -0.759454 5 Li px 95 0.759490 6 Li px + 67 -0.742796 5 Li py 125 0.742717 7 Li py + + Vector 102 Occ=0.000000D+00 E= 9.236550D-01 + MO Center= 2.5D-02, 2.0D-02, -1.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.348971 1 Li px 124 -1.348810 7 Li px + 8 -1.235167 1 Li py 96 1.234636 6 Li py + 97 1.009175 6 Li pz 126 -1.009385 7 Li pz + 24 0.873661 1 Li dxx 141 -0.873619 7 Li dxx + 27 -0.800032 1 Li dyy 115 0.799595 6 Li dyy + + Vector 103 Occ=0.000000D+00 E= 9.397881D-01 + MO Center= -2.3D-04, -2.7D-04, 1.9D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.756303 1 Li s 65 3.752996 5 Li s + 94 3.755704 6 Li s 123 3.755831 7 Li s + 24 -1.548702 1 Li dxx 27 -1.548869 1 Li dyy + 29 -1.546063 1 Li dzz 83 -1.547788 5 Li dxx + 86 -1.547627 5 Li dyy 88 -1.548098 5 Li dzz + + Vector 104 Occ=0.000000D+00 E= 9.399004D-01 + MO Center= -2.0D-01, -8.0D-02, 7.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.299401 5 Li s 69 6.113201 5 Li s + 32 4.735485 2 H s 102 -4.278331 6 Li s + 98 -4.157234 6 Li s 42 -3.212160 3 H s + 33 -1.351547 2 H s 131 -1.217750 7 Li s + 127 -1.186787 7 Li s 72 1.151727 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 9.399058D-01 + MO Center= 2.4D-03, -5.2D-03, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.111376 7 Li s 102 5.012194 6 Li s + 127 -4.966563 7 Li s 98 4.865185 6 Li s + 52 -3.841789 4 H s 42 3.766384 3 H s + 73 2.152660 5 Li s 69 2.090584 5 Li s + 14 -2.053046 1 Li s 10 -1.992430 1 Li s + + Vector 106 Occ=0.000000D+00 E= 9.399113D-01 + MO Center= 2.0D-01, 8.6D-02, 7.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.340478 1 Li s 10 6.160665 1 Li s + 149 4.765969 8 H s 131 -4.176859 7 Li s + 127 -4.054816 7 Li s 52 -3.139115 4 H s + 150 -1.362242 8 H s 102 -1.288673 6 Li s + 98 -1.249888 6 Li s 13 1.150454 1 Li pz + + Vector 107 Occ=0.000000D+00 E= 1.017250D+00 + MO Center= 6.2D-06, -7.6D-07, -4.6D-07, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.692088 1 Li dyy 86 0.692149 5 Li dyy + 115 0.692144 6 Li dyy 144 0.692106 7 Li dyy + 29 -0.680504 1 Li dzz 88 -0.680512 5 Li dzz + 117 -0.680504 6 Li dzz 146 -0.680512 7 Li dzz + 8 0.463648 1 Li py 67 -0.463856 5 Li py + + Vector 108 Occ=0.000000D+00 E= 1.017250D+00 + MO Center= -6.9D-06, 1.7D-06, 4.5D-07, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.792487 1 Li dxx 83 0.792502 5 Li dxx + 112 0.792454 6 Li dxx 141 0.792511 7 Li dxx + 7 0.531043 1 Li px 66 -0.530998 5 Li px + 95 -0.530833 6 Li px 124 0.531147 7 Li px + 22 0.451405 1 Li dyz 81 -0.451399 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 1.079983D+00 + MO Center= -3.7D-06, 1.3D-07, 6.2D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.604822 1 Li dyz 81 -0.604845 5 Li dyz + 110 -0.604846 6 Li dyz 139 0.604822 7 Li dyz + 7 -0.388883 1 Li px 20 -0.390812 1 Li dxz + 79 0.390818 5 Li dxz 108 -0.390812 6 Li dxz + 137 0.390818 7 Li dxz 66 0.388830 5 Li px + + Vector 110 Occ=0.000000D+00 E= 1.079983D+00 + MO Center= 4.4D-06, 5.1D-09, -6.9D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.574833 1 Li dxy 78 0.574840 5 Li dxy + 107 -0.574840 6 Li dxy 136 -0.574839 7 Li dxy + 20 -0.472760 1 Li dxz 79 0.472768 5 Li dxz + 108 -0.472762 6 Li dxz 137 0.472767 7 Li dxz + 9 -0.369569 1 Li pz 68 -0.369564 5 Li pz + + Vector 111 Occ=0.000000D+00 E= 1.111991D+00 + MO Center= 4.7D-02, 1.7D-02, -1.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.905362 5 Li s 102 -3.439711 6 Li s + 33 -1.769411 2 H s 32 1.567401 2 H s + 43 1.240824 3 H s 65 1.161343 5 Li s + 42 -1.099147 3 H s 131 -0.889731 7 Li s + 94 -0.814332 6 Li s 14 -0.575916 1 Li s + + Vector 112 Occ=0.000000D+00 E= 1.111991D+00 + MO Center= -7.0D-04, 1.8D-03, 3.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.993724 7 Li s 102 3.875344 6 Li s + 73 1.795858 5 Li s 14 -1.677473 1 Li s + 53 1.441016 4 H s 43 -1.397983 3 H s + 52 -1.276589 4 H s 42 1.238505 3 H s + 123 -0.945853 7 Li s 94 0.917686 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.111992D+00 + MO Center= -4.6D-02, -1.9D-02, -1.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.960177 1 Li s 131 -3.318025 7 Li s + 150 -1.789838 8 H s 149 1.585783 8 H s + 53 1.197043 4 H s 6 1.174914 1 Li s + 52 -1.060576 4 H s 102 -0.953809 6 Li s + 123 -0.785852 7 Li s 73 -0.688347 5 Li s + + Vector 114 Occ=0.000000D+00 E= 1.219736D+00 + MO Center= 2.7D-02, -2.0D-02, -2.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.079947 7 Li s 14 -2.548981 1 Li s + 102 -2.183220 6 Li s 127 -1.734551 7 Li s + 52 1.489758 4 H s 73 -1.347744 5 Li s + 143 1.079510 7 Li dxz 142 1.020088 7 Li dxy + 145 -0.993873 7 Li dyz 125 0.945138 7 Li py + + Vector 115 Occ=0.000000D+00 E= 1.219737D+00 + MO Center= 6.9D-03, 3.3D-02, 1.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.426735 1 Li s 102 -4.217801 6 Li s + 73 -1.618710 5 Li s 10 -1.549389 1 Li s + 149 1.330332 8 H s 98 1.202969 6 Li s + 28 -1.078512 1 Li dyz 42 -1.033476 3 H s + 25 -0.934528 1 Li dxy 116 -0.930467 6 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.219737D+00 + MO Center= -3.4D-02, -1.3D-02, 1.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.760891 5 Li s 102 -3.876674 6 Li s + 69 -1.640694 5 Li s 32 1.409959 2 H s + 14 -1.244594 1 Li s 98 1.104036 6 Li s + 85 1.067021 5 Li dxz 84 -1.023693 5 Li dxy + 42 -0.948654 3 H s 67 0.913377 5 Li py + + Vector 117 Occ=0.000000D+00 E= 1.327129D+00 + MO Center= -1.7D-05, -5.3D-06, -3.4D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.016746 1 Li s 65 4.016157 5 Li s + 94 4.016200 6 Li s 123 4.016466 7 Li s + 33 2.914713 2 H s 43 2.914714 3 H s + 53 2.914712 4 H s 150 2.914704 8 H s + 32 -2.279068 2 H s 42 -2.279107 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.376438D+00 + MO Center= 1.6D-01, 1.7D-01, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.349825 5 Li py 125 1.349490 7 Li py + 66 1.293298 5 Li px 95 -1.293158 6 Li px + 97 1.286570 6 Li pz 126 -1.286399 7 Li pz + 85 0.892728 5 Li dxz 143 -0.892697 7 Li dxz + 87 -0.855486 5 Li dyz 116 0.855478 6 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.376438D+00 + MO Center= 5.8D-02, -7.0D-02, -2.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.569580 1 Li pz 68 -1.570063 5 Li pz + 8 -1.074225 1 Li py 96 1.074426 6 Li py + 25 -1.038313 1 Li dxy 84 1.038310 5 Li dxy + 66 -0.919545 5 Li px 95 0.919500 6 Li px + 19 0.832377 1 Li dxy 78 -0.832358 5 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.376438D+00 + MO Center= -2.2D-01, -1.0D-01, 7.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.525951 1 Li px 124 -1.526057 7 Li px + 8 -1.193019 1 Li py 96 1.193597 6 Li py + 28 -1.009213 1 Li dyz 145 1.009213 7 Li dyz + 97 0.948359 6 Li pz 126 -0.948106 7 Li pz + 22 0.808933 1 Li dyz 139 -0.808927 7 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.383665D+00 + MO Center= 6.1D-05, 4.4D-06, 1.2D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.506637 1 Li dzz 82 0.506717 5 Li dzz + 111 0.506486 6 Li dzz 140 0.506714 7 Li dzz + 21 -0.460243 1 Li dyy 80 -0.460219 5 Li dyy + 109 -0.460443 6 Li dyy 138 -0.460185 7 Li dyy + 39 0.426222 2 H pz 49 -0.426240 3 H pz + + Vector 122 Occ=0.000000D+00 E= 1.383665D+00 + MO Center= 2.0D-05, 2.8D-05, 5.4D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.558438 1 Li dxx 77 0.558099 5 Li dxx + 106 0.557857 6 Li dxx 135 0.558591 7 Li dxx + 37 -0.469792 2 H px 47 -0.469776 3 H px + 57 0.469551 4 H px 154 0.469551 8 H px + 21 -0.319037 1 Li dyy 80 -0.319469 5 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.386941D+00 + MO Center= -4.7D-01, -7.8D-02, -7.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.442691 1 Li s 123 -8.856978 7 Li s + 14 -5.281094 1 Li s 131 4.477430 7 Li s + 10 3.214365 1 Li s 127 -2.726423 7 Li s + 24 -2.570479 1 Li dxx 141 2.299642 7 Li dxx + 27 -2.245153 1 Li dyy 29 -2.238239 1 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.386944D+00 + MO Center= 6.7D-03, -3.3D-02, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 8.334354 6 Li s 123 -7.848907 7 Li s + 6 -5.608556 1 Li s 65 5.124633 5 Li s + 102 -4.212937 6 Li s 131 3.971839 7 Li s + 14 2.834503 1 Li s 73 -2.593394 5 Li s + 98 2.565504 6 Li s 127 -2.415931 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.386948D+00 + MO Center= 4.7D-01, 1.1D-01, -1.1D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.716570 5 Li s 94 -8.447781 6 Li s + 73 -5.420445 5 Li s 102 4.273999 6 Li s + 69 3.298973 5 Li s 83 -2.611407 5 Li dxx + 98 -2.600458 6 Li s 86 -2.317709 5 Li dyy + 88 -2.309416 5 Li dzz 112 2.223815 6 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.495817D+00 + MO Center= 3.0D-01, 2.2D-01, 2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.063708 5 Li px 95 -1.063755 6 Li px + 87 -0.964781 5 Li dyz 116 0.964770 6 Li dyz + 67 -0.939132 5 Li py 125 0.939249 7 Li py + 97 0.886438 6 Li pz 126 -0.886491 7 Li pz + 85 0.851914 5 Li dxz 143 -0.851889 7 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.495817D+00 + MO Center= 4.3D-02, -7.1D-02, -3.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.152196 1 Li pz 68 -1.152236 5 Li pz + 25 -1.045136 1 Li dxy 84 1.045136 5 Li dxy + 8 -0.811329 1 Li py 96 0.811279 6 Li py + 26 0.735910 1 Li dxz 114 -0.735927 6 Li dxz + 19 0.655119 1 Li dxy 78 -0.655111 5 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.495817D+00 + MO Center= -3.4D-01, -1.5D-01, 1.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.142556 1 Li px 124 -1.142520 7 Li px + 28 -1.036444 1 Li dyz 145 1.036451 7 Li dyz + 8 -0.857349 1 Li py 96 0.857201 6 Li py + 26 0.777571 1 Li dxz 114 -0.777601 6 Li dxz + 97 0.748126 6 Li pz 126 -0.748167 7 Li pz + + Vector 129 Occ=0.000000D+00 E= 1.556477D+00 + MO Center= -7.1D-05, -1.8D-05, -1.5D-05, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.344531 1 Li s 65 13.345074 5 Li s + 94 13.344197 6 Li s 123 13.345029 7 Li s + 24 -4.477328 1 Li dxx 27 -4.477273 1 Li dyy + 29 -4.477251 1 Li dzz 83 -4.477781 5 Li dxx + 86 -4.477782 5 Li dyy 88 -4.477840 5 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.559722D+00 + MO Center= 5.0D-01, -1.4D-01, -1.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 10.854141 7 Li s 14 -8.169468 1 Li s + 123 6.035943 7 Li s 6 -4.546691 1 Li s + 141 -2.377671 7 Li dxx 144 -2.151429 7 Li dyy + 146 -2.138314 7 Li dzz 24 1.950936 1 Li dxx + 53 -1.783502 4 H s 27 1.542041 1 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.559723D+00 + MO Center= 1.2D-03, 4.4D-03, 2.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.500089 1 Li s 73 -8.441721 5 Li s + 102 -4.764343 6 Li s 6 4.728880 1 Li s + 65 -4.691834 5 Li s 131 4.705959 7 Li s + 94 -2.647876 6 Li s 123 2.618162 7 Li s + 29 -1.932105 1 Li dzz 88 1.921315 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.559723D+00 + MO Center= -5.0D-01, 1.4D-01, -1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.830890 6 Li s 73 -8.231316 5 Li s + 94 6.021958 6 Li s 65 -4.573276 5 Li s + 112 -2.374504 6 Li dxx 115 -2.144630 6 Li dyy + 117 -2.132771 6 Li dzz 83 1.959380 5 Li dxx + 43 -1.779380 3 H s 86 1.552245 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.682932D+00 + MO Center= -8.9D-05, 4.8D-06, 3.4D-05, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.749448 1 Li s 65 8.745859 5 Li s + 94 8.746951 6 Li s 123 8.750274 7 Li s + 24 -3.020678 1 Li dxx 27 -3.020684 1 Li dyy + 29 -3.020689 1 Li dzz 83 -3.019345 5 Li dxx + 86 -3.019335 5 Li dyy 88 -3.019332 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.712832D+00 + MO Center= -1.4D-01, 8.9D-01, 1.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 16.482799 7 Li s 73 -14.065500 5 Li s + 123 13.511877 7 Li s 65 -11.528872 5 Li s + 141 -7.095546 7 Li dxx 144 -7.073247 7 Li dyy + 146 -7.094218 7 Li dzz 83 6.057771 5 Li dxx + 86 6.027413 5 Li dyy 88 6.056468 5 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.712834D+00 + MO Center= 5.9D-01, -1.3D-01, 3.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.973502 6 Li s 94 13.092867 6 Li s + 73 -11.649416 5 Li s 65 -9.546612 5 Li s + 131 -8.189126 7 Li s 112 -6.857187 6 Li dxx + 115 -6.883275 6 Li dyy 117 -6.863023 6 Li dzz + 123 -6.713233 7 Li s 86 5.028013 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.712838D+00 + MO Center= -4.5D-01, -7.7D-01, -4.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.408542 1 Li s 6 15.091421 1 Li s + 102 -9.844348 6 Li s 94 -8.069220 6 Li s + 24 -7.919839 1 Li dxx 27 -7.909966 1 Li dyy + 29 -7.918764 1 Li dzz 73 -4.595529 5 Li s + 112 4.245720 6 Li dxx 117 4.244642 6 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.777818D+00 + MO Center= -1.8D-06, -5.7D-06, -3.9D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.416498 2 H s 43 2.416487 3 H s + 53 2.416473 4 H s 150 2.416450 8 H s + 10 -1.806358 1 Li s 69 -1.806524 5 Li s + 98 -1.806499 6 Li s 127 -1.806414 7 Li s + 6 1.712301 1 Li s 65 1.712318 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.849419D+00 + MO Center= 8.5D-01, 2.2D-01, 2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.750501 1 Li s 131 -6.771831 7 Li s + 148 -2.270096 8 H s 149 1.861710 8 H s + 51 1.756655 4 H s 150 -1.459610 8 H s + 52 -1.440639 4 H s 147 1.330029 8 H s + 10 1.149770 1 Li s 102 -1.146655 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.849420D+00 + MO Center= -2.3D-02, 7.4D-02, -4.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.213983 6 Li s 131 -6.722967 7 Li s + 14 -3.929422 1 Li s 73 3.438408 5 Li s + 41 -1.870952 3 H s 51 1.743535 4 H s + 42 1.534376 3 H s 52 -1.429869 4 H s + 43 -1.203064 3 H s 53 1.121076 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.849421D+00 + MO Center= -8.3D-01, -2.9D-01, 2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.994557 5 Li s 102 -6.327526 6 Li s + 31 -2.332146 2 H s 32 1.912597 2 H s + 41 1.640668 3 H s 131 -1.518312 7 Li s + 33 -1.499651 2 H s 30 1.366378 2 H s + 42 -1.345507 3 H s 69 1.181664 5 Li s + + Vector 141 Occ=0.000000D+00 E= 4.153338D+00 + MO Center= 4.9D-01, 8.9D-02, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.642394 4 H px 151 0.642390 8 H px + 7 0.628982 1 Li px 124 -0.628974 7 Li px + 57 0.507404 4 H px 154 -0.507402 8 H px + 46 0.390423 3 H pz 56 -0.390418 4 H pz + 97 0.382274 6 Li pz 126 -0.382276 7 Li pz + + Vector 142 Occ=0.000000D+00 E= 4.153338D+00 + MO Center= 8.2D-03, -1.1D-01, 7.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.505701 2 H py 55 0.505702 4 H py + 67 -0.495137 5 Li py 125 0.495142 7 Li py + 36 -0.487592 2 H pz 153 0.487588 8 H pz + 9 0.477404 1 Li pz 68 -0.477422 5 Li pz + 46 0.420831 3 H pz 56 -0.420835 4 H pz + + Vector 143 Occ=0.000000D+00 E= 4.153338D+00 + MO Center= -5.0D-01, 2.3D-02, 2.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.647652 2 H px 44 -0.647647 3 H px + 66 0.634127 5 Li px 95 -0.634139 6 Li px + 37 -0.511557 2 H px 47 0.511554 3 H px + 70 -0.376249 5 Li px 99 0.376237 6 Li px + 45 -0.346625 3 H py 152 0.346620 8 H py + + Vector 144 Occ=0.000000D+00 E= 4.193220D+00 + MO Center= 3.7D-01, 1.5D-01, -1.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.587355 5 Li s 65 -1.316837 5 Li s + 32 1.229112 2 H s 98 -1.057618 6 Li s + 94 0.877363 6 Li s 42 -0.818919 3 H s + 83 0.629729 5 Li dxx 73 0.594230 5 Li s + 153 0.576594 8 H pz 55 -0.558906 4 H py + + Vector 145 Occ=0.000000D+00 E= 4.193221D+00 + MO Center= 1.0D-02, -2.7D-02, 2.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.284520 6 Li s 127 -1.214529 7 Li s + 94 -1.065571 6 Li s 123 1.007486 7 Li s + 42 0.994590 3 H s 52 -0.940392 4 H s + 34 -0.630280 2 H px 151 -0.618518 8 H px + 10 -0.607032 1 Li s 117 0.560607 6 Li dzz + + Vector 146 Occ=0.000000D+00 E= 4.193222D+00 + MO Center= -3.8D-01, -1.3D-01, -1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.554707 1 Li s 6 -1.289617 1 Li s + 149 1.203745 8 H s 127 -1.126581 7 Li s + 123 0.934505 7 Li s 52 -0.872270 4 H s + 24 0.629629 1 Li dxx 14 0.582459 1 Li s + 36 0.576874 2 H pz 141 -0.561307 7 Li dxx + + Vector 147 Occ=0.000000D+00 E= 4.244610D+00 + MO Center= -2.2D-06, -9.8D-07, 5.0D-08, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.518478 2 H pz 46 -0.518477 3 H pz + 56 -0.518477 4 H pz 153 0.518477 8 H pz + 39 -0.470132 2 H pz 49 0.470132 3 H pz + 59 0.470132 4 H pz 156 -0.470132 8 H pz + 35 0.394719 2 H py 45 -0.394719 3 H py + + Vector 148 Occ=0.000000D+00 E= 4.244610D+00 + MO Center= -1.2D-05, -2.7D-06, 5.9D-07, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.527237 2 H px 44 0.527234 3 H px + 54 -0.527232 4 H px 151 -0.527231 8 H px + 37 -0.478075 2 H px 47 -0.478073 3 H px + 57 0.478071 4 H px 154 0.478070 8 H px + 7 0.383026 1 Li px 66 -0.383018 5 Li px + + Vector 149 Occ=0.000000D+00 E= 4.303692D+00 + MO Center= -7.5D-01, -4.6D-01, 3.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.886580 5 Li s 32 2.013643 2 H s + 102 -1.657866 6 Li s 65 1.376495 5 Li s + 42 -1.156488 3 H s 33 -1.033721 2 H s + 131 -0.878963 7 Li s 94 -0.790563 6 Li s + 37 0.680451 2 H px 34 -0.674684 2 H px + + Vector 150 Occ=0.000000D+00 E= 4.303692D+00 + MO Center= 5.8D-02, -8.3D-02, -8.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.505221 7 Li s 102 2.306687 6 Li s + 52 -1.747715 4 H s 42 1.609141 3 H s + 123 -1.194721 7 Li s 94 1.099990 6 Li s + 53 0.897198 4 H s 43 -0.826060 3 H s + 56 0.637437 4 H pz 59 -0.639595 4 H pz + + Vector 151 Occ=0.000000D+00 E= 4.303692D+00 + MO Center= 6.9D-01, 5.4D-01, 4.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.958661 1 Li s 149 2.064060 8 H s + 6 1.410990 1 Li s 131 -1.390043 7 Li s + 150 -1.059587 8 H s 52 -0.969748 4 H s + 102 -0.955207 6 Li s 154 -0.680014 8 H px + 151 0.673085 8 H px 42 -0.666366 3 H s + + Vector 152 Occ=0.000000D+00 E= 4.397526D+00 + MO Center= -1.0D-06, 2.7D-06, 1.8D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.523925 2 H s 43 1.523924 3 H s + 53 1.523921 4 H s 150 1.523923 8 H s + 32 -1.343140 2 H s 42 -1.343143 3 H s + 52 -1.343135 4 H s 149 -1.343142 8 H s + 6 1.335899 1 Li s 65 1.335942 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.549229D+00 + MO Center= -3.8D-05, -1.0D-05, 4.1D-06, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.766519 1 Li s 60 0.766473 5 Li s + 89 0.766487 6 Li s 118 0.766514 7 Li s + 33 0.714047 2 H s 43 0.714043 3 H s + 53 0.714034 4 H s 150 0.714031 8 H s + 2 -0.710001 1 Li s 61 -0.709954 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.563393D+00 + MO Center= -8.1D-01, -3.1D-01, -3.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.840363 1 Li s 6 -3.115935 1 Li s + 131 -2.626159 7 Li s 123 2.130792 7 Li s + 10 1.580707 1 Li s 2 -1.450679 1 Li s + 1 1.380161 1 Li s 127 -1.080933 7 Li s + 119 0.992035 7 Li s 118 -0.943814 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.563393D+00 + MO Center= -2.8D-02, 8.7D-02, 5.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.102283 7 Li s 102 2.854552 6 Li s + 123 2.516445 7 Li s 94 -2.315681 6 Li s + 73 1.639780 5 Li s 14 -1.392048 1 Li s + 65 -1.330101 5 Li s 127 -1.276660 7 Li s + 98 1.174763 6 Li s 119 1.171556 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.563394D+00 + MO Center= 8.4D-01, 2.3D-01, -2.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.717004 5 Li s 65 -3.014620 5 Li s + 102 -2.865177 6 Li s 94 2.323823 6 Li s + 69 1.529382 5 Li s 61 -1.403494 5 Li s + 60 1.335270 5 Li s 98 -1.178942 6 Li s + 90 1.081874 6 Li s 89 -1.029282 6 Li s center of mass -------------- - x = -0.00000000 y = 0.00000002 z = 0.00000001 + x = 0.00000054 y = 0.00000040 z = 0.00000012 moments of inertia (a.u.) ------------------ - 182.858206147154 0.000016746262 0.000013669824 - 0.000016746262 182.858203917118 0.000012145312 - 0.000013669824 0.000012145312 182.858203571165 + 183.872052858388 0.000007143225 0.000031242493 + 0.000007143225 183.872056220455 0.000056223870 + 0.000031242493 0.000056223870 183.872060467897 Multipole analysis of the density --------------------------------- @@ -3512,18 +6431,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 -0.000001 -0.000001 -0.000000 - 1 0 1 0 -0.000001 -0.000001 -0.000001 0.000000 - 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000000 + 1 1 0 0 -0.000001 -0.000003 -0.000003 0.000006 + 1 0 1 0 0.000001 -0.000001 -0.000001 0.000004 + 1 0 0 1 0.000001 -0.000000 -0.000000 0.000001 - 2 2 0 0 -16.179235 -31.683486 -31.683486 47.187736 - 2 1 1 0 0.000016 0.000013 0.000013 -0.000009 - 2 1 0 1 0.000013 0.000010 0.000010 -0.000008 - 2 0 2 0 -16.179235 -31.683486 -31.683486 47.187736 - 2 0 1 1 0.000011 0.000009 0.000009 -0.000007 - 2 0 0 2 -16.179234 -31.683485 -31.683485 47.187736 + 2 2 0 0 -16.029854 -31.544004 -31.544004 47.058155 + 2 1 1 0 0.000003 0.000004 0.000004 -0.000006 + 2 1 0 1 0.000014 0.000017 0.000017 -0.000020 + 2 0 2 0 -16.029854 -31.544004 -31.544004 47.058155 + 2 0 1 1 0.000029 0.000032 0.000032 -0.000035 + 2 0 0 2 -16.029854 -31.544004 -31.544004 47.058153 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -3539,29 +6519,360 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.657450 -1.657450 -1.657450 0.009288 0.009288 0.009288 - 2 h -1.885606 -1.885606 1.885606 0.003864 0.003864 -0.003864 - 3 h -1.885606 1.885606 -1.885606 0.003864 -0.003864 0.003864 - 4 h 1.885606 -1.885606 -1.885606 -0.003864 0.003864 0.003864 - 5 li 1.657450 1.657450 -1.657450 -0.009288 -0.009288 0.009288 - 6 li 1.657450 -1.657450 1.657450 -0.009288 0.009288 -0.009288 - 7 li -1.657451 1.657450 1.657450 0.009288 -0.009288 -0.009288 - 8 h 1.885606 1.885606 1.885605 -0.003864 -0.003864 -0.003864 + 1 li -1.669449 -1.669448 -1.669448 0.008693 0.008693 0.008693 + 2 h -1.844820 -1.844820 1.844820 0.005421 0.005421 -0.005421 + 3 h -1.844819 1.844820 -1.844819 0.005421 -0.005421 0.005421 + 4 h 1.844819 -1.844818 -1.844818 -0.005421 0.005421 0.005421 + 5 li 1.669450 1.669450 -1.669450 -0.008692 -0.008692 0.008692 + 6 li 1.669450 -1.669449 1.669450 -0.008693 0.008692 -0.008692 + 7 li -1.669449 1.669450 1.669449 0.008692 -0.008693 -0.008693 + 8 h 1.844816 1.844816 1.844816 -0.005421 -0.005421 -0.005421 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.87 | + | CPU | 0.00 | 0.59 | ---------------------------------------- - | WALL | 0.01 | 6.88 | + | WALL | 0.00 | 0.60 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -30.24304580 -9.0D-03 0.00929 0.00711 0.07363 0.10314 96.8 +@ 1 -30.24220406 -8.0D-03 0.00482 0.00099 0.04771 0.06205 13.3 - Restricting large step in mode 1 eval= 4.1D-02 step= 4.3D-01 new= 3.0D-01 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.86430 -0.00373 + 2 Stretch 1 3 1.86430 -0.00373 + 3 Stretch 1 4 1.86430 -0.00373 + 4 Stretch 1 5 2.49873 -0.00482 + 5 Stretch 1 6 2.49873 -0.00482 + 6 Stretch 1 7 2.49873 -0.00482 + 7 Stretch 2 6 1.86430 -0.00373 + 8 Stretch 2 7 1.86430 -0.00373 + 9 Stretch 3 5 1.86430 -0.00373 + 10 Stretch 3 7 1.86430 -0.00373 + 11 Stretch 4 5 1.86430 -0.00373 + 12 Stretch 4 6 1.86430 -0.00373 + 13 Stretch 5 6 2.49873 -0.00482 + 14 Stretch 5 7 2.49873 -0.00482 + 15 Stretch 5 8 1.86429 -0.00373 + 16 Stretch 6 7 2.49873 -0.00482 + 17 Stretch 6 8 1.86429 -0.00373 + 18 Stretch 7 8 1.86429 -0.00373 + 19 Bend 1 2 6 84.15784 0.00012 + 20 Bend 1 2 7 84.15782 0.00012 + 21 Bend 1 3 5 84.15788 0.00012 + 22 Bend 1 3 7 84.15785 0.00012 + 23 Bend 1 4 5 84.15789 0.00012 + 24 Bend 1 4 6 84.15788 0.00012 + 25 Bend 1 5 3 47.92106 -0.00006 + 26 Bend 1 5 4 47.92105 -0.00006 + 27 Bend 1 5 6 59.99998 -0.00000 + 28 Bend 1 5 7 59.99998 -0.00000 + 29 Bend 1 5 8 94.03671 -0.00008 + 30 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-172.30892 -0.00015 + 165 Torsion 2 1 7 5 129.10995 -0.00008 + 166 Torsion 2 1 7 6 58.58116 -0.00008 + 167 Torsion 2 1 7 8 93.84555 -0.00008 + 168 Torsion 2 6 1 3 93.84557 -0.00008 + 169 Torsion 2 6 1 4 -172.30892 -0.00015 + 170 Torsion 2 6 1 5 129.10996 -0.00008 + 171 Torsion 2 6 1 7 58.58117 -0.00008 + 172 Torsion 2 6 4 5 90.42700 -0.00002 + 173 Torsion 2 6 5 3 0.00000 0.00000 + 174 Torsion 2 6 5 4 -93.84550 0.00008 + 175 Torsion 2 6 5 7 35.26439 -0.00000 + 176 Torsion 2 6 5 8 93.84546 -0.00008 + 177 Torsion 2 6 7 3 -93.84555 0.00008 + 178 Torsion 2 6 7 5 -129.10994 0.00008 + 179 Torsion 2 6 7 8 172.30898 0.00015 + 180 Torsion 2 6 8 5 -90.42703 0.00002 + 181 Torsion 2 6 8 7 -5.72773 0.00012 + 182 Torsion 2 7 1 3 172.30892 0.00015 + 183 Torsion 2 7 1 4 -93.84556 0.00008 + 184 Torsion 2 7 1 5 -129.10995 0.00008 + 185 Torsion 2 7 1 6 -58.58116 0.00008 + 186 Torsion 2 7 3 5 -90.42699 0.00002 + 187 Torsion 2 7 5 3 93.84553 -0.00008 + 188 Torsion 2 7 5 4 0.00000 -0.00000 + 189 Torsion 2 7 5 6 -35.26439 0.00000 + 190 Torsion 2 7 5 8 -93.84546 0.00008 + 191 Torsion 2 7 6 4 93.84555 -0.00008 + 192 Torsion 2 7 6 5 129.10994 -0.00008 + 193 Torsion 2 7 6 8 -172.30898 -0.00015 + 194 Torsion 2 7 8 5 90.42704 -0.00002 + 195 Torsion 2 7 8 6 5.72773 -0.00012 + 196 Torsion 3 1 2 6 -90.42696 0.00002 + 197 Torsion 3 1 2 7 -5.72777 0.00012 + 198 Torsion 3 1 4 5 5.72775 -0.00012 + 199 Torsion 3 1 4 6 90.42700 -0.00002 + 200 Torsion 3 1 5 4 -172.30895 -0.00015 + 201 Torsion 3 1 5 6 129.10993 -0.00008 + 202 Torsion 3 1 5 7 58.58115 -0.00008 + 203 Torsion 3 1 5 8 93.84553 -0.00008 + 204 Torsion 3 1 6 4 -93.84551 0.00008 + 205 Torsion 3 1 6 5 -35.26439 -0.00000 + 206 Torsion 3 1 6 7 35.26440 0.00000 + 207 Torsion 3 1 6 8 0.00000 0.00000 + 208 Torsion 3 1 7 5 -58.58113 0.00008 + 209 Torsion 3 1 7 6 -129.10992 0.00008 + 210 Torsion 3 1 7 8 -93.84554 0.00008 + 211 Torsion 3 5 1 4 172.30895 0.00015 + 212 Torsion 3 5 1 6 -129.10993 0.00008 + 213 Torsion 3 5 1 7 -58.58115 0.00008 + 214 Torsion 3 5 4 6 -90.42697 0.00002 + 215 Torsion 3 5 6 4 93.84551 -0.00008 + 216 Torsion 3 5 6 7 -35.26439 0.00000 + 217 Torsion 3 5 6 8 -93.84545 0.00008 + 218 Torsion 3 5 7 6 129.10992 -0.00008 + 219 Torsion 3 5 7 8 -172.30901 -0.00015 + 220 Torsion 3 5 8 6 90.42700 -0.00002 + 221 Torsion 3 5 8 7 5.72770 -0.00012 + 222 Torsion 3 7 1 4 93.84553 -0.00008 + 223 Torsion 3 7 1 5 58.58113 -0.00008 + 224 Torsion 3 7 1 6 129.10992 -0.00008 + 225 Torsion 3 7 2 6 90.42696 -0.00002 + 226 Torsion 3 7 5 4 -93.84553 0.00008 + 227 Torsion 3 7 5 6 -129.10992 0.00008 + 228 Torsion 3 7 5 8 172.30901 0.00015 + 229 Torsion 3 7 6 4 0.00000 0.00000 + 230 Torsion 3 7 6 5 35.26439 -0.00000 + 231 Torsion 3 7 6 8 93.84547 -0.00008 + 232 Torsion 3 7 8 5 -5.72770 0.00012 + 233 Torsion 3 7 8 6 -90.42701 0.00002 + 234 Torsion 4 1 2 6 5.72777 -0.00012 + 235 Torsion 4 1 2 7 90.42696 -0.00002 + 236 Torsion 4 1 3 5 -5.72775 0.00012 + 237 Torsion 4 1 3 7 -90.42697 0.00002 + 238 Torsion 4 1 5 6 -58.58112 0.00008 + 239 Torsion 4 1 5 7 -129.10991 0.00008 + 240 Torsion 4 1 5 8 -93.84552 0.00008 + 241 Torsion 4 1 6 5 58.58112 -0.00008 + 242 Torsion 4 1 6 7 129.10990 -0.00008 + 243 Torsion 4 1 6 8 93.84552 -0.00008 + 244 Torsion 4 1 7 5 35.26439 0.00000 + 245 Torsion 4 1 7 6 -35.26440 -0.00000 + 246 Torsion 4 1 7 8 0.00000 -0.00000 + 247 Torsion 4 5 1 6 58.58112 -0.00008 + 248 Torsion 4 5 1 7 129.10991 -0.00008 + 249 Torsion 4 5 3 7 90.42694 -0.00002 + 250 Torsion 4 5 6 7 -129.10989 0.00008 + 251 Torsion 4 5 6 8 172.30904 0.00015 + 252 Torsion 4 5 7 6 35.26439 -0.00000 + 253 Torsion 4 5 7 8 93.84546 -0.00008 + 254 Torsion 4 5 8 6 -5.72768 0.00012 + 255 Torsion 4 5 8 7 -90.42699 0.00002 + 256 Torsion 4 6 1 5 -58.58112 0.00008 + 257 Torsion 4 6 1 7 -129.10990 0.00008 + 258 Torsion 4 6 2 7 -90.42694 0.00002 + 259 Torsion 4 6 5 7 129.10989 -0.00008 + 260 Torsion 4 6 5 8 -172.30904 -0.00015 + 261 Torsion 4 6 7 5 -35.26439 0.00000 + 262 Torsion 4 6 7 8 -93.84547 0.00008 + 263 Torsion 4 6 8 5 5.72768 -0.00012 + 264 Torsion 4 6 8 7 90.42698 -0.00002 + 265 Torsion 5 1 2 6 -42.34959 -0.00005 + 266 Torsion 5 1 2 7 42.34960 0.00005 + 267 Torsion 5 1 3 7 -84.69923 -0.00010 + 268 Torsion 5 1 4 6 84.69925 0.00010 + 269 Torsion 5 1 6 7 70.52879 0.00000 + 270 Torsion 5 1 6 8 35.26440 0.00000 + 271 Torsion 5 1 7 6 -70.52879 -0.00000 + 272 Torsion 5 1 7 8 -35.26440 -0.00000 + 273 Torsion 5 3 1 6 42.34961 0.00005 + 274 Torsion 5 3 1 7 84.69923 0.00010 + 275 Torsion 5 3 7 6 -42.34962 -0.00005 + 276 Torsion 5 3 7 8 5.72769 -0.00012 + 277 Torsion 5 4 1 6 -84.69925 -0.00010 + 278 Torsion 5 4 1 7 -42.34963 -0.00005 + 279 Torsion 5 4 6 7 42.34962 0.00005 + 280 Torsion 5 4 6 8 -5.72768 0.00012 + 281 Torsion 5 6 1 7 -70.52879 -0.00000 + 282 Torsion 5 6 2 7 -42.34959 -0.00005 + 283 Torsion 5 6 7 8 -58.58108 0.00008 + 284 Torsion 5 6 8 7 84.69930 0.00010 + 285 Torsion 5 7 1 6 70.52879 0.00000 + 286 Torsion 5 7 2 6 42.34960 0.00005 + 287 Torsion 5 7 6 8 58.58108 -0.00008 + 288 Torsion 5 7 8 6 -84.69931 -0.00010 + 289 Torsion 5 8 6 7 -84.69930 -0.00010 + 290 Torsion 5 8 7 6 84.69931 0.00010 + 291 Torsion 6 1 2 7 84.69919 0.00010 + 292 Torsion 6 1 3 7 -42.34961 -0.00005 + 293 Torsion 6 1 5 7 -70.52878 -0.00000 + 294 Torsion 6 1 5 8 -35.26440 -0.00000 + 295 Torsion 6 1 7 8 35.26439 0.00000 + 296 Torsion 6 2 1 7 -84.69919 -0.00010 + 297 Torsion 6 2 7 8 -5.72772 0.00012 + 298 Torsion 6 4 1 7 42.34963 0.00005 + 299 Torsion 6 4 5 7 -42.34962 -0.00005 + 300 Torsion 6 4 5 8 5.72768 -0.00012 + 301 Torsion 6 5 1 7 70.52878 0.00000 + 302 Torsion 6 5 3 7 42.34960 0.00005 + 303 Torsion 6 5 7 8 58.58107 -0.00008 + 304 Torsion 6 5 8 7 -84.69931 -0.00010 + 305 Torsion 6 7 5 8 -58.58107 0.00008 + 306 Torsion 6 8 5 7 84.69931 0.00010 + 307 Torsion 7 1 5 8 35.26439 0.00000 + 308 Torsion 7 1 6 8 -35.26438 -0.00000 + 309 Torsion 7 2 6 8 5.72772 -0.00012 + 310 Torsion 7 3 5 8 -5.72769 0.00012 + 311 Torsion 7 5 6 8 -58.58107 0.00008 + 312 Torsion 7 6 5 8 58.58107 -0.00008 + + Restricting large step in mode 1 eval= 8.0D-03 step=-1.4D+00 new=-3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -3594,9 +6905,9 @@ 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 -------------- @@ -3610,7 +6921,7 @@ task dft frequencies numerical Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 22.0 434 + li 1.45 49 23.0 434 h 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 376 @@ -3621,7 +6932,7 @@ 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. @@ -3633,964 +6944,1639 @@ 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: 95.7 - Time prior to 1st pass: 95.7 + Time after variat. SCF: 13.8 + Time prior to 1st pass: 13.8 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000150000681 + Grid integrated density: 16.000146563899 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2468651011 -5.44D+01 1.64D-03 2.33D-03 99.0 - Grid integrated density: 16.000151541071 + d= 0,ls=0.0,diis 1 -30.2465223052 -5.46D+01 1.20D-03 1.65D-03 14.2 + Grid integrated density: 16.000147107061 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2471129992 -2.48D-04 3.04D-03 5.62D-04 102.2 - Grid integrated density: 16.000152938980 + d= 0,ls=0.0,diis 2 -30.2465681122 -4.58D-05 3.99D-03 6.96D-04 14.5 + Grid integrated density: 16.000149541263 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2472376719 -1.25D-04 1.17D-03 1.37D-04 105.4 - Grid integrated density: 16.000151842794 + d= 0,ls=0.0,diis 3 -30.2467926052 -2.24D-04 1.29D-03 1.51D-04 14.8 + Grid integrated density: 16.000148313177 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2472877228 -5.01D-05 6.53D-05 8.74D-06 108.6 - Grid integrated density: 16.000152228874 + d= 0,ls=0.0,diis 4 -30.2468437475 -5.11D-05 2.32D-04 4.54D-06 15.1 + Grid integrated density: 16.000148561931 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2472895414 -1.82D-06 4.64D-05 5.13D-08 111.8 - Grid integrated density: 16.000152191783 + d= 0,ls=0.0,diis 5 -30.2468444845 -7.37D-07 6.18D-05 6.46D-08 15.4 + Grid integrated density: 16.000148541146 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2472895552 -1.38D-08 9.74D-06 3.93D-09 115.1 + d= 0,ls=0.0,diis 6 -30.2468445026 -1.81D-08 1.84D-05 4.15D-09 15.7 + Grid integrated density: 16.000148549529 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -30.2468445040 -1.37D-09 2.23D-06 1.94D-11 16.0 - Total DFT energy = -30.247289555162 - One electron energy = -89.876765565765 - Coulomb energy = 41.903212602691 - Exchange-Corr. energy = -6.445959042179 - Nuclear repulsion energy = 24.172222450091 + Total DFT energy = -30.246844503981 + One electron energy = -90.281268199371 + Coulomb energy = 42.149455038672 + Exchange-Corr. energy = -6.457896553825 + Nuclear repulsion energy = 24.342865210544 - Numeric. integr. density = 16.000152191783 + Numeric. integr. density = 16.000148549529 - Total iterative time = 19.4s + Total iterative time = 2.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.611775D+00 - MO Center= -2.9D-05, -2.7D-05, -3.3D-05, r^2= 2.5D+00 + Vector 1 Occ=2.000000D+00 E=-1.605068D+00 + MO Center= 6.9D-05, 3.4D-05, 1.4D-05, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.291737 1 Li s 60 0.291718 5 Li s - 89 0.291716 6 Li s 118 0.291717 7 Li s - 2 0.217186 1 Li s 61 0.217173 5 Li s - 90 0.217171 6 Li s 119 0.217172 7 Li s + 1 0.291615 1 Li s 60 0.291649 5 Li s + 89 0.291642 6 Li s 118 0.291630 7 Li s + 2 0.217931 1 Li s 61 0.217955 5 Li s + 90 0.217950 6 Li s 119 0.217942 7 Li s + 6 0.055073 1 Li s 65 0.055061 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.609598D+00 - MO Center= -5.9D-01, -5.7D-01, -6.1D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.603087D+00 + MO Center= 8.5D-01, 3.0D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.507622 1 Li s 2 0.370713 1 Li s - 14 0.239768 1 Li s 60 -0.181049 5 Li s - 118 -0.167400 7 Li s 89 -0.159206 6 Li s + 60 0.469847 5 Li s 61 0.343301 5 Li s + 89 -0.336239 6 Li s 90 -0.245678 6 Li s + 73 0.212833 5 Li s 102 -0.152320 6 Li s + 118 -0.088617 7 Li s 69 0.077552 5 Li s + 119 -0.064750 7 Li s 98 -0.055499 6 Li s - Vector 3 Occ=2.000000D+00 E=-1.609598D+00 - MO Center= 3.6D-01, 7.6D-01, -2.3D-01, r^2= 1.7D+00 + Vector 3 Occ=2.000000D+00 E=-1.603087D+00 + MO Center= -7.8D-02, 1.6D-01, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.465892 5 Li s 61 0.340239 5 Li s - 118 -0.318508 7 Li s 119 -0.232604 7 Li s - 73 0.219844 5 Li s 89 -0.158734 6 Li s - 131 -0.150296 7 Li s + 118 0.418382 7 Li s 89 -0.358955 6 Li s + 119 0.305697 7 Li s 90 -0.262275 6 Li s + 131 0.189494 7 Li s 60 -0.167604 5 Li s + 102 -0.162592 6 Li s 61 -0.122462 5 Li s + 1 0.108208 1 Li s 2 0.079064 1 Li s - Vector 4 Occ=2.000000D+00 E=-1.609598D+00 - MO Center= 2.2D-01, -1.8D-01, 8.4D-01, r^2= 1.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.603087D+00 + MO Center= -7.7D-01, -4.6D-01, -4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.455337 6 Li s 118 -0.358335 7 Li s - 90 0.332530 6 Li s 119 -0.261690 7 Li s - 102 0.214838 6 Li s 131 -0.169075 7 Li s + 1 0.494010 1 Li s 2 0.360955 1 Li s + 118 -0.273633 7 Li s 14 0.223507 1 Li s + 119 -0.199934 7 Li s 89 -0.125933 6 Li s + 131 -0.123873 7 Li s 60 -0.094408 5 Li s + 90 -0.092014 6 Li s 10 0.081490 1 Li s - Vector 5 Occ=2.000000D+00 E=-1.966914D-01 - MO Center= -4.9D-07, -4.2D-07, -9.0D-07, r^2= 3.6D+00 + Vector 5 Occ=2.000000D+00 E=-1.980807D-01 + MO Center= 4.4D-06, 2.4D-06, 6.6D-07, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.182056 1 Li s 65 0.182055 5 Li s - 94 0.182054 6 Li s 123 0.182057 7 Li s + 6 0.181244 1 Li s 65 0.181246 5 Li s + 94 0.181246 6 Li s 123 0.181246 7 Li s + 32 0.126994 2 H s 42 0.126995 3 H s + 52 0.126996 4 H s 149 0.126999 8 H s + 31 0.124523 2 H s 41 0.124523 3 H s - Vector 6 Occ=2.000000D+00 E=-1.434849D-01 - MO Center= -1.4D-01, 1.3D-01, -9.1D-01, r^2= 3.8D+00 + Vector 6 Occ=2.000000D+00 E=-1.399136D-01 + MO Center= 7.9D-01, 3.9D-01, 3.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.355313 6 Li s 102 0.354032 6 Li s - 127 -0.306998 7 Li s 131 -0.305585 7 Li s - 42 0.282202 3 H s 52 -0.243848 4 H s - 41 0.209746 3 H s 51 -0.181240 4 H s + 10 0.456819 1 Li s 14 0.418754 1 Li s + 149 0.322326 8 H s 127 -0.283318 7 Li s + 131 -0.260879 7 Li s 148 0.230549 8 H s + 52 -0.199723 4 H s 147 0.147585 8 H s + 6 -0.143784 1 Li s 51 -0.142842 4 H s - Vector 7 Occ=2.000000D+00 E=-1.434849D-01 - MO Center= -5.0D-01, -7.1D-01, 2.9D-01, r^2= 3.9D+00 + Vector 7 Occ=2.000000D+00 E=-1.399135D-01 + MO Center= 5.0D-03, -1.0D-02, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.382730 5 Li s 73 0.382003 5 Li s - 32 0.303879 2 H s 31 0.225853 2 H s - 127 -0.224604 7 Li s 131 -0.223878 7 Li s - 52 -0.178356 4 H s 98 -0.158257 6 Li s - 102 -0.157929 6 Li s + 127 -0.371646 7 Li s 98 0.368061 6 Li s + 131 -0.345624 7 Li s 102 0.341820 6 Li s + 52 -0.261621 4 H s 42 0.259116 3 H s + 51 -0.187102 4 H s 41 0.185308 3 H s + 69 0.129120 5 Li s 10 -0.125455 1 Li s - Vector 8 Occ=2.000000D+00 E=-1.434848D-01 - MO Center= 6.4D-01, 5.8D-01, 6.1D-01, r^2= 3.6D+00 + Vector 8 Occ=2.000000D+00 E=-1.399134D-01 + MO Center= -8.0D-01, -3.8D-01, 3.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.412639 1 Li s 10 0.408614 1 Li s - 149 0.323786 8 H s 148 0.240621 8 H s - 6 -0.154305 1 Li s 147 0.153651 8 H s + 69 0.456373 5 Li s 73 0.424196 5 Li s + 32 0.321253 2 H s 98 -0.287920 6 Li s + 102 -0.268391 6 Li s 31 0.229745 2 H s + 42 -0.202589 3 H s 30 0.147074 2 H s + 41 -0.144880 3 H s 65 -0.143261 5 Li s - Vector 9 Occ=0.000000D+00 E=-4.121160D-02 - MO Center= 7.9D-05, 8.5D-05, 1.1D-04, r^2= 2.7D+01 + Vector 9 Occ=0.000000D+00 E=-5.207028D-02 + MO Center= 5.1D-04, 3.1D-04, 3.7D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.180606 6 Li s 131 0.180600 7 Li s - 73 0.178153 5 Li s 14 0.164374 1 Li s - 33 -0.161535 2 H s 43 -0.161556 3 H s - 53 -0.161558 4 H s 150 -0.161417 8 H s - 69 0.157513 5 Li s 98 0.157841 6 Li s + 70 0.256055 5 Li px 71 0.255934 5 Li py + 99 0.256119 6 Li px 101 0.256025 6 Li pz + 130 0.255792 7 Li pz 11 -0.254494 1 Li px + 12 -0.254613 1 Li py 13 -0.254581 1 Li pz + 72 -0.255542 5 Li pz 100 -0.255628 6 Li py - Vector 10 Occ=0.000000D+00 E=-3.108804D-02 - MO Center= -2.7D-01, 3.1D-01, 1.6D+00, r^2= 2.7D+01 + Vector 10 Occ=0.000000D+00 E=-4.334927D-02 + MO Center= 1.8D+00, -4.6D-01, 5.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 6.513507 7 Li s 102 -5.439772 6 Li s - 127 -1.997596 7 Li s 98 1.669932 6 Li s - 73 -0.922941 5 Li s 128 -0.689769 7 Li px - 129 0.664593 7 Li py 99 -0.610254 6 Li px - 100 0.585165 6 Li py 132 0.581504 7 Li px + 98 4.581541 6 Li s 102 -3.831705 6 Li s + 69 -3.418357 5 Li s 73 2.859388 5 Li s + 100 1.339916 6 Li py 101 -1.270469 6 Li pz + 71 1.096777 5 Li py 99 -1.058494 6 Li px + 72 -1.027412 5 Li pz 127 -0.980701 7 Li s - Vector 11 Occ=0.000000D+00 E=-3.108792D-02 - MO Center= 1.3D+00, 7.6D-01, -4.3D-01, r^2= 2.7D+01 + Vector 11 Occ=0.000000D+00 E=-4.334868D-02 + MO Center= -4.0D-01, 1.6D+00, 6.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.767568 5 Li s 102 -4.425212 6 Li s - 131 -2.729303 7 Li s 69 -2.074837 5 Li s - 98 1.355895 6 Li s 127 0.836987 7 Li s - 72 -0.733701 5 Li pz 71 0.633267 5 Li py - 76 0.621956 5 Li pz 70 0.578707 5 Li px + 127 4.514235 7 Li s 131 -3.775066 7 Li s + 69 -3.311567 5 Li s 73 2.775506 5 Li s + 98 -1.492828 6 Li s 128 1.361092 7 Li px + 102 1.251539 6 Li s 130 -1.206064 7 Li pz + 70 1.109792 5 Li px 129 -1.047915 7 Li py - Vector 12 Occ=0.000000D+00 E=-3.108716D-02 - MO Center= -1.0D+00, -1.1D+00, -1.2D+00, r^2= 2.6D+01 + Vector 12 Occ=0.000000D+00 E=-4.334578D-02 + MO Center= -1.4D+00, -1.1D+00, -1.2D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.421298 1 Li s 73 -2.856383 5 Li s - 102 -2.359871 6 Li s 10 -2.260794 1 Li s - 131 -2.204925 7 Li s 69 0.869705 5 Li s - 11 -0.715322 1 Li px 98 0.718361 6 Li s - 12 -0.710648 1 Li py 13 -0.694761 1 Li pz + 10 5.008459 1 Li s 14 -4.206960 1 Li s + 127 -1.973984 7 Li s 131 1.666194 7 Li s + 69 -1.610315 5 Li s 98 -1.424688 6 Li s + 12 1.358491 1 Li py 13 1.342327 1 Li pz + 73 1.344702 5 Li s 11 1.310760 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.261831D-02 - MO Center= 9.4D-04, 6.2D-05, 3.0D-03, r^2= 4.0D+01 + Vector 13 Occ=0.000000D+00 E=-2.221102D-02 + MO Center= -1.4D+00, 3.2D-01, -3.8D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.583821 6 Li pz 134 -0.585993 7 Li pz - 17 0.575294 1 Li pz 76 0.572812 5 Li pz - 74 0.394963 5 Li px 15 -0.389612 1 Li px - 103 0.390511 6 Li px 132 -0.385011 7 Li px - 101 -0.330331 6 Li pz 130 -0.330673 7 Li pz + 98 1.829621 6 Li s 43 -1.591304 3 H s + 69 -1.427239 5 Li s 33 1.240704 2 H s + 12 0.720530 1 Li py 130 -0.700577 7 Li pz + 70 -0.620156 5 Li px 129 0.589993 7 Li py + 13 -0.570577 1 Li pz 74 -0.508684 5 Li px - Vector 14 Occ=0.000000D+00 E=-1.261831D-02 - MO Center= 1.1D-03, 2.1D-03, -6.0D-05, r^2= 4.0D+01 + Vector 14 Occ=0.000000D+00 E=-2.221078D-02 + MO Center= 3.4D-01, -1.2D+00, -5.8D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.562924 5 Li py 133 -0.564946 7 Li py - 16 0.556882 1 Li py 104 0.554223 6 Li py - 103 0.448474 6 Li px 15 -0.442958 1 Li px - 74 0.444928 5 Li px 132 -0.439424 7 Li px - 71 -0.318784 5 Li py 129 -0.319043 7 Li py + 127 1.829532 7 Li s 53 -1.595549 4 H s + 69 -1.289634 5 Li s 33 1.123696 2 H s + 11 0.736613 1 Li px 101 -0.677947 6 Li pz + 98 -0.666775 6 Li s 71 -0.632335 5 Li py + 43 0.581387 3 H s 99 0.560380 6 Li px - Vector 15 Occ=0.000000D+00 E=-1.178448D-02 - MO Center= 1.2D+00, 1.2D+00, 1.3D+00, r^2= 4.2D+01 + Vector 15 Occ=0.000000D+00 E=-2.220973D-02 + MO Center= 1.1D+00, 9.1D-01, 9.6D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.582943 1 Li s 73 -2.903234 5 Li s - 102 -2.352969 6 Li s 10 2.321186 1 Li s - 131 -2.326251 7 Li s 69 -0.886267 5 Li s - 150 -0.780351 8 H s 98 -0.717675 6 Li s - 127 -0.713724 7 Li s 104 0.610482 6 Li py + 10 1.992549 1 Li s 150 -1.759071 8 H s + 127 -0.792471 7 Li s 100 0.759322 6 Li py + 72 0.754500 5 Li pz 128 0.743063 7 Li px + 53 0.699242 4 H s 69 -0.637399 5 Li s + 33 0.564447 2 H s 98 -0.566396 6 Li s - Vector 16 Occ=0.000000D+00 E=-1.178144D-02 - MO Center= -1.2D+00, -1.2D+00, 5.3D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.108466D-02 + MO Center= 2.9D-03, 4.9D-04, 9.3D-04, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.710357 5 Li s 102 -3.625644 6 Li s - 131 -3.464091 7 Li s 69 2.119841 5 Li s - 98 -1.143344 6 Li s 127 -1.094790 7 Li s - 17 0.734739 1 Li pz 33 -0.719641 2 H s - 134 0.624255 7 Li pz 105 0.619873 6 Li pz + 132 0.551059 7 Li px 15 0.545504 1 Li px + 74 -0.540004 5 Li px 103 -0.540335 6 Li px + 11 0.398903 1 Li px 128 0.400592 7 Li px + 70 -0.398041 5 Li px 99 -0.398155 6 Li px + 76 -0.332303 5 Li pz 17 -0.330376 1 Li pz - Vector 17 Occ=0.000000D+00 E=-1.178102D-02 - MO Center= 2.8D-02, -3.1D-02, -1.9D+00, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-2.108466D-02 + MO Center= 1.8D-04, 1.5D-03, 1.2D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.938583 7 Li s 102 5.839461 6 Li s - 127 -1.884097 7 Li s 98 1.853639 6 Li s - 53 0.640285 4 H s 15 -0.627182 1 Li px - 43 -0.630168 3 H s 74 -0.626088 5 Li px - 75 0.625220 5 Li py 16 0.620302 1 Li py + 104 0.507606 6 Li py 16 0.504056 1 Li py + 75 -0.501775 5 Li py 133 -0.502310 7 Li py + 17 -0.440087 1 Li pz 76 -0.440868 5 Li pz + 134 0.438666 7 Li pz 105 0.435140 6 Li pz + 12 0.369142 1 Li py 71 -0.368968 5 Li py - Vector 18 Occ=0.000000D+00 E= 7.457262D-04 - MO Center= 2.3D-04, 2.7D-04, 3.1D-04, r^2= 5.8D+01 + Vector 18 Occ=0.000000D+00 E=-3.293868D-03 + MO Center= -8.1D-05, -1.2D-04, -1.1D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.489756 1 Li s 73 0.490428 5 Li s - 102 0.489832 6 Li s 131 0.491512 7 Li s - 11 0.324659 1 Li px 12 0.324644 1 Li py - 13 0.324678 1 Li pz 70 -0.324707 5 Li px - 71 -0.324762 5 Li py 72 0.324724 5 Li pz + 33 1.821901 2 H s 43 1.821881 3 H s + 53 1.821933 4 H s 150 1.822079 8 H s + 70 1.012738 5 Li px 71 1.011501 5 Li py + 72 -1.009082 5 Li pz 99 1.013335 6 Li px + 100 -1.009254 6 Li py 101 1.012408 6 Li pz - Vector 19 Occ=0.000000D+00 E= 8.547238D-03 - MO Center= -1.9D+00, -2.1D+00, -2.8D+00, r^2= 6.6D+01 + Vector 19 Occ=0.000000D+00 E=-4.758477D-04 + MO Center= -4.0D-01, -1.5D-01, 8.1D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 57.090526 1 Li s 73 -26.291591 5 Li s - 102 -17.326462 6 Li s 131 -13.467105 7 Li s - 15 6.431758 1 Li px 16 6.405765 1 Li py - 17 6.266978 1 Li pz 74 3.740123 5 Li px - 75 3.564303 5 Li py 103 3.024370 6 Li px + 15 4.564439 1 Li px 132 -4.370274 7 Li px + 16 -3.497632 1 Li py 104 3.323515 6 Li py + 134 -2.484228 7 Li pz 105 2.422772 6 Li pz + 133 -2.313298 7 Li py 75 2.138628 5 Li py + 11 1.919747 1 Li px 128 -1.873890 7 Li px - Vector 20 Occ=0.000000D+00 E= 8.554138D-03 - MO Center= 2.8D-01, 3.1D+00, -3.3D-01, r^2= 7.2D+01 + Vector 20 Occ=0.000000D+00 E=-4.753754D-04 + MO Center= 2.6D-01, -1.7D-01, -3.5D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 47.361440 5 Li s 131 -43.023951 7 Li s - 102 -12.420758 6 Li s 14 8.084820 1 Li s - 76 6.464253 5 Li pz 134 5.542352 7 Li pz - 132 -5.367408 7 Li px 74 -5.229109 5 Li px - 75 -4.176339 5 Li py 133 3.500143 7 Li py + 17 4.291992 1 Li pz 76 -4.138029 5 Li pz + 74 -4.022686 5 Li px 103 3.960226 6 Li px + 16 -2.905473 1 Li py 104 2.787480 6 Li py + 13 1.805305 1 Li pz 72 -1.770223 5 Li pz + 70 -1.678670 5 Li px 99 1.664695 6 Li px - Vector 21 Occ=0.000000D+00 E= 8.555082D-03 - MO Center= 1.5D+00, -1.1D+00, 2.9D+00, r^2= 7.0D+01 + Vector 21 Occ=0.000000D+00 E=-4.748333D-04 + MO Center= 1.2D-01, 3.1D-01, 2.5D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 52.758601 6 Li s 131 -34.683229 7 Li s - 73 -17.753600 5 Li s 104 6.879162 6 Li py - 103 -5.743757 6 Li px 105 -5.054055 6 Li pz - 133 4.804409 7 Li py 132 -4.572419 7 Li px - 75 3.344436 5 Li py 76 -2.299667 5 Li pz + 75 4.215161 5 Li py 133 -4.205186 7 Li py + 105 -3.979916 6 Li pz 134 3.963882 7 Li pz + 74 -2.418341 5 Li px 103 2.426118 6 Li px + 17 -1.779049 1 Li pz 71 1.776988 5 Li py + 129 -1.775111 7 Li py 76 1.763236 5 Li pz - Vector 22 Occ=0.000000D+00 E= 9.070612D-03 - MO Center= 2.9D-01, 3.1D-01, 2.9D-01, r^2= 6.5D+01 + Vector 22 Occ=0.000000D+00 E= 4.158216D-03 + MO Center= 3.9D-02, 2.4D-02, 2.8D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -5.464868 5 Li py 133 5.440081 7 Li py - 74 5.315757 5 Li px 103 -5.304252 6 Li px - 105 5.127087 6 Li pz 134 -5.141185 7 Li pz - 71 -1.070940 5 Li py 129 1.076006 7 Li py - 70 1.042819 5 Li px 99 -1.045057 6 Li px + 33 3.377139 2 H s 43 3.376703 3 H s + 53 3.378366 4 H s 150 3.384526 8 H s + 69 -1.502283 5 Li s 98 -1.509630 6 Li s + 127 -1.478684 7 Li s 70 1.431769 5 Li px + 71 1.429761 5 Li py 99 1.432842 6 Li px - Vector 23 Occ=0.000000D+00 E= 9.072404D-03 - MO Center= 2.4D-01, -2.8D-01, -7.9D-02, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E= 6.728901D-03 + MO Center= 3.2D+00, -5.2D-01, 5.9D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.158172 1 Li py 104 -5.860537 6 Li py - 17 -4.995735 1 Li pz 76 4.803610 5 Li pz - 103 -3.805416 6 Li px 74 3.761494 5 Li px - 105 -2.671305 6 Li pz 134 2.478915 7 Li pz - 102 1.621694 6 Li s 75 1.556956 5 Li py + 102 40.905934 6 Li s 73 -34.385305 5 Li s + 131 -5.515531 7 Li s 104 5.128929 6 Li py + 105 -4.967293 6 Li pz 75 4.520309 5 Li py + 76 -4.373666 5 Li pz 103 -3.989382 6 Li px + 74 2.949226 5 Li px 133 1.852295 7 Li py - Vector 24 Occ=0.000000D+00 E= 9.072814D-03 - MO Center= -3.3D-01, 2.0D-01, 7.7D-02, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E= 6.730299D-03 + MO Center= -8.3D-01, 2.6D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.481206 1 Li px 132 -6.098201 7 Li px - 17 -4.139782 1 Li pz 76 3.959765 5 Li pz - 133 -3.468005 7 Li py 75 3.382770 5 Li py - 134 -3.378406 7 Li pz 105 3.198760 6 Li pz - 16 -2.205835 1 Li py 104 2.120193 6 Li py + 131 42.251766 7 Li s 73 -27.675717 5 Li s + 102 -17.486158 6 Li s 132 5.437640 7 Li px + 134 -4.734512 7 Li pz 133 -4.391796 7 Li py + 74 4.075761 5 Li px 76 -3.396360 5 Li pz + 103 3.135282 6 Li px 14 2.911674 1 Li s - Vector 25 Occ=0.000000D+00 E= 1.405382D-02 - MO Center= -1.2D-02, -1.3D-02, -1.7D-02, r^2= 6.8D+01 + Vector 25 Occ=0.000000D+00 E= 6.736994D-03 + MO Center= -2.4D+00, -2.1D+00, -2.1D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.949331 2 H s 43 1.949756 3 H s - 53 1.949724 4 H s 150 1.947081 8 H s - 14 -1.683386 1 Li s 17 -1.544307 1 Li pz - 15 -1.535359 1 Li px 16 -1.535133 1 Li py - 76 -1.449728 5 Li pz 104 -1.425023 6 Li py + 14 45.390514 1 Li s 131 -17.920353 7 Li s + 73 -14.217429 5 Li s 102 -13.246450 6 Li s + 16 5.297957 1 Li py 17 5.267111 1 Li pz + 15 5.144275 1 Li px 133 2.736779 7 Li py + 134 2.704052 7 Li pz 75 2.393710 5 Li py - Vector 26 Occ=0.000000D+00 E= 1.956179D-02 - MO Center= 2.8D-03, -7.8D-05, 5.0D-03, r^2= 5.2D+01 + Vector 26 Occ=0.000000D+00 E= 1.506040D-02 + MO Center= -1.6D+00, 2.4D-01, -2.7D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 0.989057 7 Li pz 74 -0.934284 5 Li px - 105 0.937043 6 Li pz 103 -0.887366 6 Li px - 131 -0.879358 7 Li s 15 0.870070 1 Li px - 17 -0.832390 1 Li pz 76 -0.812494 5 Li pz - 132 0.791050 7 Li px 73 0.634221 5 Li s + 102 120.370848 6 Li s 73 -102.693259 5 Li s + 131 -14.978184 7 Li s 104 12.670123 6 Li py + 105 -12.164582 6 Li pz 75 11.525346 5 Li py + 98 11.241237 6 Li s 76 -11.017149 5 Li pz + 69 -9.591580 5 Li s 103 -8.541172 6 Li px - Vector 27 Occ=0.000000D+00 E= 1.956181D-02 - MO Center= 8.6D-04, 4.5D-03, 8.1D-04, r^2= 5.2D+01 + Vector 27 Occ=0.000000D+00 E= 1.509120D-02 + MO Center= 4.1D-01, -1.2D+00, -7.6D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -1.072768 5 Li py 133 -1.071801 7 Li py - 16 0.983209 1 Li py 104 0.944759 6 Li py - 102 -0.664164 6 Li s 103 0.582884 6 Li px - 105 0.545434 6 Li pz 15 -0.521750 1 Li px - 100 -0.524273 6 Li py 12 -0.515417 1 Li py + 131 125.295412 7 Li s 73 -80.929023 5 Li s + 102 -53.253472 6 Li s 132 13.672543 7 Li px + 127 11.685520 7 Li s 134 -11.106222 7 Li pz + 74 10.794317 5 Li px 133 -9.961779 7 Li py + 103 8.999296 6 Li px 14 8.888731 1 Li s - Vector 28 Occ=0.000000D+00 E= 2.006450D-02 - MO Center= 9.4D-01, 9.5D-01, 1.1D+00, r^2= 7.7D+01 + Vector 28 Occ=0.000000D+00 E= 1.524762D-02 + MO Center= 1.2D+00, 1.0D+00, 1.1D+00, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 145.509839 1 Li s 73 -56.008194 5 Li s - 102 -45.615050 6 Li s 131 -43.899208 7 Li s - 15 13.595331 1 Li px 16 13.523258 1 Li py - 17 13.093375 1 Li pz 10 7.787780 1 Li s - 74 7.776245 5 Li px 75 7.707936 5 Li py + 14 135.618364 1 Li s 131 -53.740205 7 Li s + 73 -42.211488 5 Li s 102 -39.660333 6 Li s + 16 12.756750 1 Li py 17 12.650654 1 Li pz + 10 12.574648 1 Li s 15 12.171884 1 Li px + 133 7.450208 7 Li py 134 7.344169 7 Li pz - Vector 29 Occ=0.000000D+00 E= 2.019757D-02 - MO Center= -1.1D+00, -8.0D-01, 4.0D-01, r^2= 7.8D+01 + Vector 29 Occ=0.000000D+00 E= 1.906528D-02 + MO Center= 1.1D-04, 8.1D-04, 1.5D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 132.953075 5 Li s 102 -80.784066 6 Li s - 131 -59.937406 7 Li s 76 14.328171 5 Li pz - 75 -11.628335 5 Li py 105 10.955578 6 Li pz - 74 -10.786238 5 Li px 134 9.599645 7 Li pz - 104 -8.206612 6 Li py 14 7.765925 1 Li s + 105 -0.942711 6 Li pz 134 -0.939126 7 Li pz + 17 0.930838 1 Li pz 76 0.928505 5 Li pz + 75 0.836931 5 Li py 16 -0.829641 1 Li py + 133 0.832198 7 Li py 104 -0.825075 6 Li py + 13 -0.506050 1 Li pz 72 -0.507068 5 Li pz - Vector 30 Occ=0.000000D+00 E= 2.021747D-02 - MO Center= 1.4D-01, -1.9D-01, -1.5D+00, r^2= 7.7D+01 + Vector 30 Occ=0.000000D+00 E= 1.906529D-02 + MO Center= 2.8D-03, 1.1D-03, 6.8D-04, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 123.953888 7 Li s 102 -110.849430 6 Li s - 132 12.992770 7 Li px 133 -12.638856 7 Li py - 103 12.168509 6 Li px 104 -11.751982 6 Li py - 73 -11.371788 5 Li s 134 -8.627782 7 Li pz - 105 6.714872 6 Li pz 127 6.516264 7 Li s + 74 -1.028670 5 Li px 103 -1.029643 6 Li px + 15 1.014195 1 Li px 132 1.006481 7 Li px + 133 0.611601 7 Li py 75 0.599865 5 Li py + 16 -0.596731 1 Li py 104 -0.592728 6 Li py + 128 -0.554755 7 Li px 11 -0.551087 1 Li px - Vector 31 Occ=0.000000D+00 E= 3.818683D-02 - MO Center= -3.3D-01, -3.4D-01, -3.9D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.193680D-02 + MO Center= 2.2D-01, -5.2D-03, 5.0D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 136.817789 1 Li s 73 -52.891253 5 Li s - 102 -42.536437 6 Li s 131 -41.389921 7 Li s - 10 18.169832 1 Li s 15 13.976972 1 Li px - 16 13.954621 1 Li py 17 13.651003 1 Li pz - 74 7.221882 5 Li px 75 7.179059 5 Li py + 102 110.185864 6 Li s 73 -93.264577 5 Li s + 98 20.659039 6 Li s 69 -17.484504 5 Li s + 131 -14.349286 7 Li s 104 12.259684 6 Li py + 105 -12.016534 6 Li pz 75 10.956290 5 Li py + 76 -10.533764 5 Li pz 103 -9.679056 6 Li px - Vector 32 Occ=0.000000D+00 E= 3.836990D-02 - MO Center= 3.8D-01, 3.1D-01, -1.8D-01, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.197763D-02 + MO Center= -1.9D-02, 1.8D-01, 1.2D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 127.245485 5 Li s 102 -73.265527 6 Li s - 131 -61.725000 7 Li s 69 16.722221 5 Li s - 76 14.507046 5 Li pz 75 -12.257188 5 Li py - 74 -11.897407 5 Li px 105 10.098438 6 Li pz - 98 -9.625663 6 Li s 134 9.159630 7 Li pz + 131 114.600351 7 Li s 73 -74.783345 5 Li s + 102 -48.173739 6 Li s 127 21.481941 7 Li s + 69 -14.035250 5 Li s 132 13.059985 7 Li px + 134 -11.534495 7 Li pz 133 -10.720484 7 Li py + 74 9.918162 5 Li px 98 -9.042662 6 Li s - Vector 33 Occ=0.000000D+00 E= 3.839791D-02 - MO Center= -5.9D-02, 1.7D-02, 5.5D-01, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E= 3.218560D-02 + MO Center= -1.4D-01, -1.4D-01, -1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -116.422803 7 Li s 102 109.054040 6 Li s - 127 -15.278490 7 Li s 98 14.300554 6 Li s - 132 -13.028948 7 Li px 133 12.781760 7 Li py - 103 -12.356772 6 Li px 104 12.266496 6 Li py - 134 9.562193 7 Li pz 105 -8.511040 6 Li pz + 14 126.442872 1 Li s 131 -50.336648 7 Li s + 73 -39.264260 5 Li s 102 -36.841010 6 Li s + 10 23.818696 1 Li s 16 13.161283 1 Li py + 17 13.064887 1 Li pz 15 12.706634 1 Li px + 127 -9.506117 7 Li s 69 -7.403947 5 Li s - Vector 34 Occ=0.000000D+00 E= 4.240394D-02 - MO Center= -4.8D-03, -1.6D-03, -4.3D-03, r^2= 4.2D+01 + Vector 34 Occ=0.000000D+00 E= 3.273530D-02 + MO Center= 4.0D-03, 1.7D-03, 2.1D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.545444 2 H s 43 3.549059 3 H s - 53 3.545436 4 H s 150 3.535428 8 H s - 127 -2.837896 7 Li s 69 -2.815867 5 Li s - 98 -2.815689 6 Li s 10 -2.764333 1 Li s - 129 1.701564 7 Li py 130 1.704570 7 Li pz + 33 4.135497 2 H s 43 4.134444 3 H s + 53 4.139193 4 H s 150 4.149343 8 H s + 10 -3.650049 1 Li s 127 -3.571879 7 Li s + 69 -3.551873 5 Li s 98 -3.544685 6 Li s + 11 -1.593025 1 Li px 12 -1.589501 1 Li py - Vector 35 Occ=0.000000D+00 E= 4.289288D-02 - MO Center= 2.9D-01, 3.0D-01, 3.0D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E= 3.652506D-02 + MO Center= -2.2D-01, 1.4D-01, 5.8D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -6.477015 5 Li py 105 6.422709 6 Li pz - 133 6.449970 7 Li py 134 -6.434772 7 Li pz - 74 6.352084 5 Li px 103 -6.330144 6 Li px - 71 2.932661 5 Li py 129 -2.939245 7 Li py - 101 -2.910918 6 Li pz 130 2.907616 7 Li pz + 131 20.512318 7 Li s 102 -16.352421 6 Li s + 127 -11.665541 7 Li s 98 9.216330 6 Li s + 15 7.811721 1 Li px 16 -6.173640 1 Li py + 133 -5.891114 7 Li py 134 -5.613616 7 Li pz + 105 4.963461 6 Li pz 132 -4.760910 7 Li px - Vector 36 Occ=0.000000D+00 E= 4.289490D-02 - MO Center= 3.0D-02, -4.3D-01, 7.6D-03, r^2= 6.2D+01 + Vector 36 Occ=0.000000D+00 E= 3.652725D-02 + MO Center= 6.4D-01, 1.0D-01, -2.9D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.907300 1 Li py 104 -7.664411 6 Li py - 103 -4.181658 6 Li px 17 -4.045880 1 Li pz - 74 4.040044 5 Li px 105 -3.988343 6 Li pz - 76 3.949770 5 Li pz 134 3.890473 7 Li pz - 15 -3.855944 1 Li px 132 3.716085 7 Li px + 73 19.823366 5 Li s 102 -12.938723 6 Li s + 69 -11.087411 5 Li s 17 7.880047 1 Li pz + 74 -7.803754 5 Li px 98 7.197652 6 Li s + 103 6.730941 6 Li px 131 -5.608085 7 Li s + 16 -5.500408 1 Li py 76 -4.991487 5 Li pz - Vector 37 Occ=0.000000D+00 E= 4.289514D-02 - MO Center= -2.9D-01, 1.6D-01, -2.6D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E= 3.653180D-02 + MO Center= 1.8D-01, 2.9D-01, 2.9D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.950400 1 Li px 17 -6.753048 1 Li pz - 132 -6.667371 7 Li px 76 6.566297 5 Li pz - 75 4.581850 5 Li py 133 -4.569944 7 Li py - 128 3.127248 7 Li px 11 -3.088141 1 Li px - 72 -3.064313 5 Li pz 13 3.033927 1 Li pz + 134 7.703998 7 Li pz 133 -7.661183 7 Li py + 75 7.404670 5 Li py 105 -7.390259 6 Li pz + 74 -5.385764 5 Li px 103 5.340513 6 Li px + 130 -2.923756 7 Li pz 129 2.863980 7 Li py + 71 -2.665524 5 Li py 76 2.667687 5 Li pz - Vector 38 Occ=0.000000D+00 E= 4.440702D-02 - MO Center= -4.6D-01, 8.0D-01, 7.0D-01, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.654823D-02 + MO Center= 1.1D+00, -1.2D-01, -2.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 28.540267 7 Li s 69 -13.846719 5 Li s - 98 -11.728683 6 Li s 128 6.084184 7 Li px - 131 -6.087820 7 Li s 130 -5.696559 7 Li pz - 129 -5.613624 7 Li py 53 4.122958 4 H s - 70 3.470390 5 Li px 72 -3.130629 5 Li pz + 73 36.262931 5 Li s 102 -34.909793 6 Li s + 69 -17.726013 5 Li s 98 17.051057 6 Li s + 76 7.882877 5 Li pz 104 -7.265027 6 Li py + 131 -5.902671 7 Li s 72 -5.086529 5 Li pz + 100 4.756481 6 Li py 105 4.718412 6 Li pz - Vector 39 Occ=0.000000D+00 E= 4.440918D-02 - MO Center= 1.1D+00, -3.5D-02, 3.5D-02, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.655215D-02 + MO Center= -2.1D-01, 7.9D-02, 2.8D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -24.372104 6 Li s 69 23.580273 5 Li s - 100 -5.314415 6 Li py 101 5.218964 6 Li pz - 102 5.200898 6 Li s 71 -5.158578 5 Li py - 72 5.095328 5 Li pz 73 -5.092291 5 Li s - 99 4.322812 6 Li px 70 -4.117808 5 Li px + 131 32.863511 7 Li s 102 -26.958292 6 Li s + 73 -23.206682 5 Li s 14 17.301311 1 Li s + 127 -15.756039 7 Li s 98 13.027409 6 Li s + 69 11.270543 5 Li s 132 8.651643 7 Li px + 10 -8.547383 1 Li s 128 -5.129341 7 Li px - Vector 40 Occ=0.000000D+00 E= 4.441465D-02 - MO Center= -6.1D-01, -7.7D-01, -7.4D-01, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.655608D-02 + MO Center= -1.5D+00, -5.4D-01, -7.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 29.196887 1 Li s 98 -11.519580 6 Li s - 69 -10.768698 5 Li s 127 -6.914615 7 Li s - 14 -6.663849 1 Li s 11 6.036591 1 Li px - 13 5.895553 1 Li pz 12 5.863507 1 Li py - 150 4.230821 8 H s 99 2.927456 6 Li px + 14 46.748451 1 Li s 131 -29.331071 7 Li s + 10 -22.722761 1 Li s 127 14.146423 7 Li s + 73 -12.315603 5 Li s 15 6.228787 1 Li px + 69 5.969858 5 Li s 102 -5.102014 6 Li s + 11 -5.016232 1 Li px 17 5.023193 1 Li pz - Vector 41 Occ=0.000000D+00 E= 7.295855D-02 - MO Center= 1.5D-05, -4.3D-05, -1.3D-04, r^2= 2.7D+01 + Vector 41 Occ=0.000000D+00 E= 6.825629D-02 + MO Center= -1.4D-05, 3.3D-05, 7.0D-05, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.920833 1 Li pz 72 0.920897 5 Li pz - 101 -0.920985 6 Li pz 130 -0.920978 7 Li pz - 12 -0.697103 1 Li py 71 0.697174 5 Li py - 100 -0.697086 6 Li py 129 0.697029 7 Li py - 17 -0.651409 1 Li pz 76 -0.651690 5 Li pz + 13 -0.808120 1 Li pz 72 -0.808103 5 Li pz + 101 0.807931 6 Li pz 130 0.808029 7 Li pz + 12 0.766308 1 Li py 71 -0.766196 5 Li py + 100 0.766347 6 Li py 129 -0.766270 7 Li py + 17 0.603887 1 Li pz 76 0.603479 5 Li pz - Vector 42 Occ=0.000000D+00 E= 7.295855D-02 - MO Center= -1.1D-04, -1.8D-05, 2.9D-05, r^2= 2.7D+01 + Vector 42 Occ=0.000000D+00 E= 6.825629D-02 + MO Center= 1.5D-04, 5.4D-05, 3.3D-05, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.934233 1 Li px 70 -0.934181 5 Li px - 99 -0.934241 6 Li px 128 0.934005 7 Li px - 12 -0.660765 1 Li py 15 -0.660273 1 Li px - 71 0.660854 5 Li py 74 0.660437 5 Li px - 100 -0.660931 6 Li py 103 0.660448 6 Li px + 11 0.908997 1 Li px 70 -0.908826 5 Li px + 99 -0.908807 6 Li px 128 0.909120 7 Li px + 15 -0.679117 1 Li px 74 0.680328 5 Li px + 103 0.680318 6 Li px 132 -0.678412 7 Li px + 7 -0.619304 1 Li px 66 0.619116 5 Li px - Vector 43 Occ=0.000000D+00 E= 8.874399D-02 - MO Center= -2.4D-01, -2.4D-01, -2.7D-01, r^2= 3.1D+01 + Vector 43 Occ=0.000000D+00 E= 8.318673D-02 + MO Center= 2.8D-01, -4.1D-02, 4.8D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 97.809506 1 Li s 73 -37.571646 5 Li s - 102 -30.534513 6 Li s 131 -29.699183 7 Li s - 15 9.186157 1 Li px 16 9.154052 1 Li py - 17 8.892672 1 Li pz 150 -6.384640 8 H s - 74 5.073031 5 Li px 75 5.043241 5 Li py + 102 86.859899 6 Li s 73 -73.681880 5 Li s + 131 -11.172874 7 Li s 104 9.199806 6 Li py + 105 -8.848606 6 Li pz 75 8.277582 5 Li py + 76 -7.941583 5 Li pz 103 -6.515166 6 Li px + 43 -5.921880 3 H s 33 5.010967 2 H s - Vector 44 Occ=0.000000D+00 E= 8.884752D-02 - MO Center= 2.8D-01, 2.2D-01, -1.1D-01, r^2= 3.1D+01 + Vector 44 Occ=0.000000D+00 E= 8.320710D-02 + MO Center= -7.3D-02, 2.2D-01, 1.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 90.953116 5 Li s 102 -53.146656 6 Li s - 131 -43.073137 7 Li s 76 9.744847 5 Li pz - 75 -7.980199 5 Li py 74 -7.610145 5 Li px - 105 7.170065 6 Li pz 134 6.482579 7 Li pz - 33 -5.793453 2 H s 104 -5.388724 6 Li py + 131 90.536684 7 Li s 73 -58.768856 5 Li s + 102 -38.061792 6 Li s 132 9.905124 7 Li px + 134 -8.236688 7 Li pz 74 7.685509 5 Li px + 133 -7.465987 7 Li py 14 6.294672 1 Li s + 103 6.248653 6 Li px 53 -6.138970 4 H s - Vector 45 Occ=0.000000D+00 E= 8.886309D-02 - MO Center= -3.2D-02, 3.2D-02, 4.0D-01, r^2= 3.1D+01 + Vector 45 Occ=0.000000D+00 E= 8.331570D-02 + MO Center= -2.1D-01, -1.9D-01, -1.9D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -83.666690 7 Li s 102 77.315422 6 Li s - 132 -8.754565 7 Li px 133 8.594827 7 Li py - 103 -8.330775 6 Li px 104 8.150144 6 Li py - 134 5.958281 7 Li pz 73 5.505544 5 Li s - 53 5.288012 4 H s 105 -5.056997 6 Li pz + 14 99.762634 1 Li s 131 -39.427144 7 Li s + 73 -31.145297 5 Li s 102 -29.186972 6 Li s + 16 9.560662 1 Li py 17 9.489576 1 Li pz + 15 9.182941 1 Li px 150 -6.658341 8 H s + 133 5.363000 7 Li py 134 5.290099 7 Li pz - Vector 46 Occ=0.000000D+00 E= 9.122833D-02 - MO Center= -8.4D-03, -1.0D-02, -1.3D-02, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 8.654504D-02 + MO Center= 1.1D-02, 7.2D-03, 8.4D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 14.085477 2 H s 43 14.096681 3 H s - 53 14.103646 4 H s 150 14.015326 8 H s - 10 -10.503038 1 Li s 69 -10.534429 5 Li s - 98 -10.535574 6 Li s 127 -10.550414 7 Li s - 70 3.281740 5 Li px 71 3.284163 5 Li py + 33 14.981218 2 H s 43 14.977918 3 H s + 53 14.985209 4 H s 150 15.022764 8 H s + 10 -12.003638 1 Li s 69 -12.029530 5 Li s + 98 -12.028641 6 Li s 127 -12.017941 7 Li s + 11 -3.190353 1 Li px 12 -3.189277 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.011644D-01 - MO Center= 1.6D-01, 1.5D-01, 1.7D-01, r^2= 2.8D+01 + Vector 47 Occ=0.000000D+00 E= 9.435728D-02 + MO Center= -3.9D-01, 1.1D-02, -1.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.440801 1 Li s 10 -31.488386 1 Li s - 73 -15.038470 5 Li s 131 -14.196602 7 Li s - 69 11.722173 5 Li s 102 -11.205696 6 Li s - 127 11.041702 7 Li s 98 8.729622 6 Li s - 150 5.141335 8 H s 12 -4.567956 1 Li py + 102 -36.980300 6 Li s 73 35.984000 5 Li s + 98 22.514380 6 Li s 69 -21.915228 5 Li s + 43 -4.722597 3 H s 33 4.596680 2 H s + 104 -3.978471 6 Li py 105 3.957187 6 Li pz + 75 -3.910964 5 Li py 76 3.891126 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.012049D-01 - MO Center= -2.0D-02, -2.4D-01, 1.8D-02, r^2= 2.8D+01 + Vector 48 Occ=0.000000D+00 E= 9.437263D-02 + MO Center= 8.8D-02, -2.4D-01, -2.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 33.960218 5 Li s 131 -31.349600 7 Li s - 69 -26.701501 5 Li s 127 24.687192 7 Li s - 72 -4.604253 5 Li pz 130 -4.445371 7 Li pz - 33 4.369854 2 H s 70 4.318012 5 Li px - 128 4.156269 7 Li px 53 -4.038688 4 H s + 131 39.903994 7 Li s 127 -24.335657 7 Li s + 73 -23.434445 5 Li s 102 -21.975693 6 Li s + 69 14.301440 5 Li s 98 13.404697 6 Li s + 14 5.506262 1 Li s 53 5.108872 4 H s + 132 4.529736 7 Li px 128 -4.380642 7 Li px - Vector 49 Occ=0.000000D+00 E= 1.012133D-01 - MO Center= -1.5D-01, 9.3D-02, -1.9D-01, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 9.441856D-02 + MO Center= 3.1D-01, 2.3D-01, 2.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.402477 6 Li s 98 -30.239363 6 Li s - 131 -20.651207 7 Li s 127 16.294707 7 Li s - 73 -15.381591 5 Li s 69 12.101741 5 Li s - 100 -4.988934 6 Li py 43 4.950924 3 H s - 94 -4.174279 6 Li s 99 4.053256 6 Li px + 14 43.981945 1 Li s 10 -27.035928 1 Li s + 131 -19.843128 7 Li s 73 -12.177055 5 Li s + 127 12.199679 7 Li s 102 -11.961654 6 Li s + 69 7.469645 5 Li s 98 7.349948 6 Li s + 150 5.681657 8 H s 6 -4.493412 1 Li s - Vector 50 Occ=0.000000D+00 E= 1.073384D-01 - MO Center= 7.5D-04, 1.5D-04, 4.4D-04, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.057354D-01 + MO Center= -1.1D-03, -6.8D-04, -7.2D-04, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.063255 1 Li s 69 4.054148 5 Li s - 98 4.054048 6 Li s 127 4.048168 7 Li s - 33 -2.178596 2 H s 43 -2.178364 3 H s - 53 -2.177627 4 H s 150 -2.181104 8 H s - 6 -1.125171 1 Li s 65 -1.125481 5 Li s + 33 3.267590 2 H s 43 3.267190 3 H s + 53 3.268397 4 H s 150 3.273434 8 H s + 6 -0.953359 1 Li s 65 -0.952112 5 Li s + 94 -0.951860 6 Li s 123 -0.952082 7 Li s + 15 -0.813801 1 Li px 16 -0.812702 1 Li py - Vector 51 Occ=0.000000D+00 E= 1.427376D-01 - MO Center= 2.0D-01, 2.2D-01, 2.2D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.406906D-01 + MO Center= 2.4D-01, 2.1D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.421772 6 Li pz 130 -2.421550 7 Li pz - 71 -2.386068 5 Li py 129 2.386675 7 Li py - 70 2.305076 5 Li px 99 -2.305499 6 Li px - 105 -2.229243 6 Li pz 134 2.229625 7 Li pz - 75 2.196369 5 Li py 133 -2.195078 7 Li py + 70 -2.227672 5 Li px 99 2.227517 6 Li px + 66 2.141677 5 Li px 95 -2.141733 6 Li px + 101 -2.120563 6 Li pz 130 2.121479 7 Li pz + 74 2.107861 5 Li px 103 -2.108199 6 Li px + 71 2.072138 5 Li py 129 -2.073220 7 Li py - Vector 52 Occ=0.000000D+00 E= 1.427377D-01 - MO Center= -1.7D-01, -2.5D-01, 9.3D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.406910D-01 + MO Center= 8.5D-02, -2.6D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.652150 1 Li py 100 -2.654636 6 Li py - 16 -2.443012 1 Li py 104 2.435478 6 Li py - 8 -2.391709 1 Li py 96 2.390034 6 Li py - 11 -2.350045 1 Li px 128 2.354025 7 Li px - 15 2.166370 1 Li px 132 -2.158396 7 Li px + 12 -2.433833 1 Li py 100 2.431134 6 Li py + 8 2.338787 1 Li py 96 -2.340329 6 Li py + 16 2.301613 1 Li py 104 -2.309597 6 Li py + 13 2.064579 1 Li pz 72 -2.062876 5 Li pz + 9 -1.984504 1 Li pz 68 1.985455 5 Li pz - Vector 53 Occ=0.000000D+00 E= 1.427377D-01 - MO Center= -3.5D-02, 2.9D-02, -3.2D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.406911D-01 + MO Center= -3.2D-01, 5.6D-02, -6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.888955 1 Li pz 72 -2.892049 5 Li pz - 17 -2.660453 1 Li pz 76 2.653002 5 Li pz - 9 -2.605168 1 Li pz 68 2.603826 5 Li pz - 11 -1.706526 1 Li px 128 1.709756 7 Li px - 15 1.574197 1 Li px 132 -1.567554 7 Li px + 11 -2.600787 1 Li px 128 2.597334 7 Li px + 7 2.499172 1 Li px 124 -2.500967 7 Li px + 15 2.460182 1 Li px 132 -2.469570 7 Li px + 13 1.617070 1 Li pz 72 -1.615226 5 Li pz + 9 -1.553919 1 Li pz 68 1.554894 5 Li pz - Vector 54 Occ=0.000000D+00 E= 1.544043D-01 - MO Center= -9.9D-02, -1.0D-01, -1.1D-01, r^2= 1.6D+01 + Vector 54 Occ=0.000000D+00 E= 1.526096D-01 + MO Center= 1.1D-02, -1.5D-03, 1.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.356659 1 Li s 73 -11.065611 5 Li s - 102 -9.034731 6 Li s 10 -8.958543 1 Li s - 131 -8.256469 7 Li s 150 -4.410082 8 H s - 69 3.493385 5 Li s 15 3.077405 1 Li px - 16 3.056126 1 Li py 17 3.000186 1 Li pz + 102 28.099221 6 Li s 73 -24.745540 5 Li s + 98 -6.830953 6 Li s 69 6.014184 5 Li s + 104 3.246452 6 Li py 105 -3.181117 6 Li pz + 43 -3.137845 3 H s 75 2.952371 5 Li py + 76 -2.889178 5 Li pz 131 -2.790789 7 Li s - Vector 55 Occ=0.000000D+00 E= 1.544090D-01 - MO Center= 1.3D-01, 6.5D-02, -3.8D-02, r^2= 1.6D+01 + Vector 55 Occ=0.000000D+00 E= 1.526112D-01 + MO Center= -3.1D-03, 8.3D-03, 5.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.822974 5 Li s 102 -17.861709 6 Li s - 131 -9.562397 7 Li s 69 -8.149041 5 Li s - 98 5.635412 6 Li s 33 -4.012082 2 H s - 76 3.050634 5 Li pz 127 3.016946 7 Li s - 43 2.774898 3 H s 75 -2.746522 5 Li py + 131 29.617328 7 Li s 73 -18.633911 5 Li s + 102 -13.416426 6 Li s 127 -7.202817 7 Li s + 69 4.530593 5 Li s 132 3.509149 7 Li px + 53 -3.307420 4 H s 98 3.262516 6 Li s + 134 -3.051605 7 Li pz 133 -2.901844 7 Li py - Vector 56 Occ=0.000000D+00 E= 1.544099D-01 - MO Center= -3.3D-02, 3.9D-02, 1.5D-01, r^2= 1.6D+01 + Vector 56 Occ=0.000000D+00 E= 1.526184D-01 + MO Center= -9.7D-03, -8.1D-03, -8.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 25.500243 7 Li s 102 -20.229318 6 Li s - 127 -8.044826 7 Li s 98 6.382676 6 Li s - 73 -4.497925 5 Li s 53 -3.961356 4 H s - 43 3.142380 3 H s 132 2.948043 7 Li px - 133 -2.847385 7 Li py 103 2.479569 6 Li px + 14 32.462706 1 Li s 131 -13.155118 7 Li s + 73 -9.917826 5 Li s 102 -9.389643 6 Li s + 10 -7.898848 1 Li s 150 -3.624276 8 H s + 16 3.497925 1 Li py 17 3.483051 1 Li pz + 15 3.390304 1 Li px 127 3.201686 7 Li s - Vector 57 Occ=0.000000D+00 E= 1.727758D-01 - MO Center= -1.1D-01, -1.1D-01, -1.2D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 1.679251D-01 + MO Center= 3.8D-01, -2.6D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 56.556493 1 Li s 73 -21.159714 5 Li s - 131 -17.913614 7 Li s 102 -17.483511 6 Li s - 10 14.084755 1 Li s 6 -10.155622 1 Li s - 15 5.376518 1 Li px 16 5.390426 1 Li py - 17 5.266442 1 Li pz 69 -5.265305 5 Li s + 102 -43.140550 6 Li s 73 40.300916 5 Li s + 98 -12.179649 6 Li s 69 11.377052 5 Li s + 94 8.573007 6 Li s 65 -8.008077 5 Li s + 96 5.080066 6 Li py 97 -4.999317 6 Li pz + 67 4.873915 5 Li py 68 -4.792977 5 Li pz - Vector 58 Occ=0.000000D+00 E= 1.728072D-01 - MO Center= 9.4D-02, 1.2D-01, -4.9D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.679346D-01 + MO Center= -9.4D-02, 2.6D-01, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 52.536818 5 Li s 131 -30.939970 7 Li s - 102 -24.031313 6 Li s 69 13.043383 5 Li s - 65 -9.399799 5 Li s 127 -7.678357 7 Li s - 98 -5.964621 6 Li s 76 5.630965 5 Li pz - 68 -5.548885 5 Li pz 123 5.534575 7 Li s + 131 46.400904 7 Li s 73 -27.781713 5 Li s + 102 -23.411320 6 Li s 127 13.088338 7 Li s + 123 -9.213309 7 Li s 69 -7.835841 5 Li s + 98 -6.602628 6 Li s 124 -5.705464 7 Li px + 65 5.515684 5 Li s 132 5.079982 7 Li px - Vector 59 Occ=0.000000D+00 E= 1.728109D-01 - MO Center= 1.6D-02, -1.5D-02, 1.7D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.679712D-01 + MO Center= -2.9D-01, -2.3D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 48.396208 6 Li s 131 -44.135633 7 Li s - 98 12.010674 6 Li s 127 -10.949844 7 Li s - 94 -8.654683 6 Li s 123 7.891630 7 Li s - 104 5.097257 6 Li py 96 -4.993371 6 Li py - 103 -4.987307 6 Li px 95 4.847610 6 Li px + 14 51.171195 1 Li s 131 -21.602875 7 Li s + 73 -15.025269 5 Li s 102 -14.542715 6 Li s + 10 14.378337 1 Li s 6 -10.118556 1 Li s + 127 -6.068568 7 Li s 8 -5.362488 1 Li py + 9 -5.340995 1 Li pz 7 -5.039958 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.891400D-01 - MO Center= -5.4D-05, -4.9D-05, -6.7D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.098466D-01 + MO Center= 6.6D-05, 4.2D-05, 4.8D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.970822 2 H s 43 7.970936 3 H s - 53 7.970847 4 H s 150 7.970166 8 H s - 10 -5.650310 1 Li s 69 -5.656401 5 Li s - 98 -5.657791 6 Li s 127 -5.658069 7 Li s - 32 -1.753303 2 H s 42 -1.753415 3 H s + 33 7.950112 2 H s 43 7.950126 3 H s + 53 7.950276 4 H s 150 7.950656 8 H s + 10 -5.491148 1 Li s 69 -5.488822 5 Li s + 98 -5.488440 6 Li s 127 -5.489032 7 Li s + 32 -1.817764 2 H s 42 -1.817712 3 H s - Vector 61 Occ=0.000000D+00 E= 2.619270D-01 - MO Center= 1.6D-05, 2.7D-06, 9.8D-06, r^2= 1.2D+01 + Vector 61 Occ=0.000000D+00 E= 2.574174D-01 + MO Center= -1.7D-05, -8.0D-06, -1.2D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.276865 2 H s 43 3.276918 3 H s - 53 3.276899 4 H s 150 3.276459 8 H s - 32 -2.227720 2 H s 42 -2.227682 3 H s - 52 -2.227808 4 H s 149 -2.227915 8 H s - 10 -2.196916 1 Li s 69 -2.199956 5 Li s + 33 3.177364 2 H s 43 3.177395 3 H s + 53 3.177503 4 H s 150 3.177750 8 H s + 32 -2.608738 2 H s 42 -2.608685 3 H s + 52 -2.608541 4 H s 149 -2.608365 8 H s + 10 -2.103808 1 Li s 69 -2.100622 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.761884D-01 - MO Center= 8.6D-06, 2.8D-06, 6.0D-05, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.768436D-01 + MO Center= -2.8D-05, -1.9D-05, -5.0D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.900211 1 Li dxy 84 0.900291 5 Li dxy - 113 -0.900332 6 Li dxy 142 -0.900335 7 Li dxy - 9 0.652480 1 Li pz 68 0.652235 5 Li pz - 97 -0.651716 6 Li pz 126 -0.651728 7 Li pz - 28 -0.463884 1 Li dyz 87 0.463961 5 Li dyz + 25 0.890023 1 Li dxy 84 0.889687 5 Li dxy + 113 -0.889793 6 Li dxy 142 -0.889791 7 Li dxy + 9 0.610734 1 Li pz 68 0.610588 5 Li pz + 97 -0.611211 6 Li pz 126 -0.611131 7 Li pz + 28 -0.520238 1 Li dyz 87 0.520261 5 Li dyz - Vector 63 Occ=0.000000D+00 E= 2.761884D-01 - MO Center= 3.8D-05, 4.6D-05, 5.6D-06, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.768436D-01 + MO Center= -3.9D-05, -3.6D-05, -1.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.787536 1 Li dxz 85 -0.787787 5 Li dxz - 114 0.787761 6 Li dxz 143 -0.787646 7 Li dxz - 28 -0.771499 1 Li dyz 87 0.771739 5 Li dyz - 116 0.771653 6 Li dyz 145 -0.771787 7 Li dyz - 8 0.570761 1 Li py 67 -0.570388 5 Li py + 26 0.814244 1 Li dxz 85 -0.814034 5 Li dxz + 114 0.813926 6 Li dxz 143 -0.814033 7 Li dxz + 28 -0.727232 1 Li dyz 87 0.727045 5 Li dyz + 116 0.727213 6 Li dyz 145 -0.727151 7 Li dyz + 8 0.558818 1 Li py 67 -0.559065 5 Li py - Vector 64 Occ=0.000000D+00 E= 2.908863D-01 - MO Center= -2.5D-02, 2.5D-02, -5.0D-01, r^2= 9.4D+00 + Vector 64 Occ=0.000000D+00 E= 2.873419D-01 + MO Center= 4.3D-01, 2.4D-03, -2.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.118830 1 Li dzz 88 -1.119333 5 Li dzz - 25 0.641818 1 Li dxy 84 -0.641638 5 Li dxy - 24 -0.590033 1 Li dxx 141 0.590076 7 Li dxx - 86 0.585338 5 Li dyy 144 -0.585580 7 Li dyy - 83 0.533081 5 Li dxx 112 -0.533109 6 Li dxx + 73 38.436947 5 Li s 102 -38.226729 6 Li s + 65 -10.993229 5 Li s 94 10.933457 6 Li s + 67 5.772036 5 Li py 68 -5.774559 5 Li pz + 96 5.746716 6 Li py 97 -5.750621 6 Li pz + 66 4.537464 5 Li px 95 -4.499255 6 Li px - Vector 65 Occ=0.000000D+00 E= 2.908863D-01 - MO Center= -3.1D-01, -3.5D-01, 1.5D-01, r^2= 9.4D+00 + Vector 65 Occ=0.000000D+00 E= 2.873535D-01 + MO Center= -1.0D-01, 2.6D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.986557 1 Li dyy 115 0.986891 6 Li dyy - 24 0.951185 1 Li dxx 141 -0.951143 7 Li dxx - 117 -0.622931 6 Li dzz 146 0.622885 7 Li dzz - 26 -0.565587 1 Li dxz 114 0.565496 6 Li dxz - 28 0.545472 1 Li dyz 145 -0.545563 7 Li dyz + 131 42.311430 7 Li s 102 -23.861869 6 Li s + 73 -23.558665 5 Li s 123 -12.097454 7 Li s + 94 6.823045 6 Li s 65 6.735506 5 Li s + 124 -6.521889 7 Li px 125 5.593921 7 Li py + 126 5.583928 7 Li pz 14 5.109079 1 Li s - Vector 66 Occ=0.000000D+00 E= 2.908864D-01 - MO Center= 3.3D-01, 3.2D-01, 3.5D-01, r^2= 9.3D+00 + Vector 66 Occ=0.000000D+00 E= 2.873929D-01 + MO Center= -3.3D-01, -2.6D-01, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.930344 6 Li dzz 146 -0.930236 7 Li dzz - 83 0.914826 5 Li dxx 112 -0.914913 6 Li dxx - 86 -0.896188 5 Li dyy 144 0.896299 7 Li dyy - 113 -0.533054 6 Li dxy 142 0.533104 7 Li dxy - 87 -0.524435 5 Li dyz 116 0.524400 6 Li dyz + 14 46.774980 1 Li s 131 -20.410515 7 Li s + 6 -13.350089 1 Li s 73 -13.158022 5 Li s + 102 -13.206438 6 Li s 8 -6.588447 1 Li py + 9 -6.590403 1 Li pz 7 -6.354099 1 Li px + 123 5.827627 7 Li s 16 4.386374 1 Li py - Vector 67 Occ=0.000000D+00 E= 2.938793D-01 - MO Center= -3.2D-01, -3.2D-01, -3.5D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 2.920182D-01 + MO Center= 3.9D-01, 3.0D-01, 2.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.879341 1 Li s 73 -17.645728 5 Li s - 131 -15.350441 7 Li s 102 -14.883209 6 Li s - 6 -13.999117 1 Li s 7 -6.576067 1 Li px - 8 -6.593107 1 Li py 9 -6.490032 1 Li pz - 65 5.160515 5 Li s 123 4.486968 7 Li s + 83 0.966093 5 Li dxx 112 -0.966099 6 Li dxx + 86 -0.857291 5 Li dyy 144 0.857071 7 Li dyy + 117 0.841345 6 Li dzz 146 -0.841185 7 Li dzz + 87 -0.564631 5 Li dyz 116 0.564629 6 Li dyz + 85 0.501310 5 Li dxz 143 -0.501485 7 Li dxz - Vector 68 Occ=0.000000D+00 E= 2.939173D-01 - MO Center= 2.6D-01, 3.7D-01, -1.4D-01, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.920183D-01 + MO Center= 1.1D-01, -2.5D-01, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 44.435159 5 Li s 131 -26.771249 7 Li s - 102 -19.423584 6 Li s 65 -12.971024 5 Li s - 123 7.814433 7 Li s 68 -6.688967 5 Li pz - 66 5.899717 5 Li px 94 5.670896 6 Li s - 67 5.626952 5 Li py 126 -4.711272 7 Li pz + 29 -0.977922 1 Li dzz 88 0.978071 5 Li dzz + 27 0.902064 1 Li dyy 115 -0.902229 6 Li dyy + 25 -0.572176 1 Li dxy 84 0.572016 5 Li dxy + 26 0.527746 1 Li dxz 114 -0.527572 6 Li dxz + 83 -0.517297 5 Li dxx 112 0.517337 6 Li dxx - Vector 69 Occ=0.000000D+00 E= 2.939213D-01 - MO Center= 6.0D-02, -5.4D-02, 4.9D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.920183D-01 + MO Center= -5.0D-01, -4.9D-02, 4.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.288716 6 Li s 131 -36.762264 7 Li s - 94 -12.049897 6 Li s 123 10.729019 7 Li s - 96 -6.135978 6 Li py 95 6.000426 6 Li px - 125 -5.629151 7 Li py 124 5.494751 7 Li px - 97 4.785639 6 Li pz 104 4.251197 6 Li py + 24 1.093512 1 Li dxx 141 -1.093917 7 Li dxx + 28 0.640172 1 Li dyz 145 -0.639819 7 Li dyz + 27 -0.610167 1 Li dyy 115 0.610465 6 Li dyy + 117 -0.588277 6 Li dzz 146 0.588068 7 Li dzz + 86 -0.505014 5 Li dyy 144 0.504711 7 Li dyy - Vector 70 Occ=0.000000D+00 E= 3.446591D-01 - MO Center= 5.2D-02, -7.3D-02, -1.5D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.500317D-01 + MO Center= 3.8D-01, 1.0D-01, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 14.684283 7 Li s 98 -9.746354 6 Li s - 52 5.031713 4 H s 123 4.416753 7 Li s - 69 -4.222263 5 Li s 53 -3.907839 4 H s - 42 -3.340395 3 H s 126 -2.948472 7 Li pz - 94 -2.931684 6 Li s 125 -2.815335 7 Li py + 69 11.001401 5 Li s 98 -8.410699 6 Li s + 65 5.223617 5 Li s 73 -5.137175 5 Li s + 94 -3.994564 6 Li s 102 3.932761 6 Li s + 33 -3.457919 2 H s 67 -3.288364 5 Li py + 68 3.262988 5 Li pz 66 -2.918380 5 Li px - Vector 71 Occ=0.000000D+00 E= 3.446624D-01 - MO Center= -1.6D-01, -4.3D-02, 2.8D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.500341D-01 + MO Center= 6.6D-03, -2.3D-02, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 13.863055 5 Li s 98 -11.170953 6 Li s - 32 4.750321 2 H s 65 4.170504 5 Li s - 42 -3.827591 3 H s 33 -3.689382 2 H s - 127 -3.393103 7 Li s 94 -3.359956 6 Li s - 43 2.972692 3 H s 66 -2.839197 5 Li px + 98 8.624941 6 Li s 127 -8.147407 7 Li s + 10 -5.452630 1 Li s 69 4.976280 5 Li s + 94 4.094327 6 Li s 102 -4.023288 6 Li s + 123 -3.869466 7 Li s 131 3.810843 7 Li s + 95 -2.925044 6 Li px 124 -2.761688 7 Li px - Vector 72 Occ=0.000000D+00 E= 3.446782D-01 - MO Center= 1.1D-01, 1.1D-01, 1.2D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.500364D-01 + MO Center= -3.8D-01, -7.6D-02, -7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 15.675141 1 Li s 69 -6.058786 5 Li s - 149 5.366705 8 H s 98 -5.191699 6 Li s - 6 4.717844 1 Li s 127 -4.422809 7 Li s - 150 -4.170843 8 H s 9 3.064543 1 Li pz - 8 3.035719 1 Li py 7 3.009107 1 Li px + 10 10.744075 1 Li s 127 -8.843430 7 Li s + 6 5.096964 1 Li s 14 -4.994123 1 Li s + 123 -4.196426 7 Li s 131 4.115351 7 Li s + 150 -3.376810 8 H s 9 3.252568 1 Li pz + 8 3.235383 1 Li py 53 2.779858 4 H s - Vector 73 Occ=0.000000D+00 E= 3.509717D-01 - MO Center= 3.1D-01, 3.2D-01, 3.3D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.540628D-01 + MO Center= 4.9D-03, -1.2D-02, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.147167 6 Li pz 126 -5.148086 7 Li pz - 67 -5.064648 5 Li py 125 5.062831 7 Li py - 66 4.956363 5 Li px 95 -4.954796 6 Li px - 113 -2.797221 6 Li dxy 142 2.796740 7 Li dxy - 85 2.755182 5 Li dxz 143 -2.756222 7 Li dxz + 9 5.919084 1 Li pz 68 -5.946308 5 Li pz + 8 -3.668974 1 Li py 96 3.682343 6 Li py + 67 -3.549189 5 Li py 125 3.561621 7 Li py + 25 -3.291624 1 Li dxy 84 3.276795 5 Li dxy + 13 -2.690217 1 Li pz 72 2.670287 5 Li pz - Vector 74 Occ=0.000000D+00 E= 3.509730D-01 - MO Center= -2.2D-01, -3.9D-01, 1.4D-01, r^2= 1.5D+01 + Vector 74 Occ=0.000000D+00 E= 3.540629D-01 + MO Center= -4.1D-01, -2.5D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 5.768442 1 Li py 96 -5.758787 6 Li py - 7 -4.829383 1 Li px 124 4.819001 7 Li px - 97 -3.408126 6 Li pz 126 3.407338 7 Li pz - 26 -3.140051 1 Li dxz 114 3.146168 6 Li dxz - 100 2.689857 6 Li py 12 -2.668070 1 Li py + 124 -5.663788 7 Li px 7 5.631411 1 Li px + 96 4.760867 6 Li py 8 -4.729853 1 Li py + 97 3.767249 6 Li pz 126 -3.756163 7 Li pz + 28 -3.128390 1 Li dyz 145 3.110718 7 Li dyz + 26 2.635683 1 Li dxz 114 -2.618662 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.509732D-01 - MO Center= -8.5D-02, 7.2D-02, -4.7D-01, r^2= 1.5D+01 + Vector 75 Occ=0.000000D+00 E= 3.540634D-01 + MO Center= 4.0D-01, 2.6D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 6.117588 1 Li pz 68 -6.106933 5 Li pz - 7 -3.879184 1 Li px 124 3.869586 7 Li px - 25 -3.332080 1 Li dxy 84 3.338194 5 Li dxy - 67 -3.280366 5 Li py 125 3.275709 7 Li py - 66 -2.872034 5 Li px 72 2.853861 5 Li pz + 66 5.501055 5 Li px 95 -5.501949 6 Li px + 67 -4.558076 5 Li py 97 4.574182 6 Li pz + 125 4.543037 7 Li py 126 -4.561340 7 Li pz + 87 -3.066505 5 Li dyz 116 3.066014 6 Li dyz + 142 2.534515 7 Li dxy 85 2.517365 5 Li dxz - Vector 76 Occ=0.000000D+00 E= 3.608130D-01 - MO Center= -7.1D-05, 5.6D-05, 2.2D-04, r^2= 9.3D+00 + Vector 76 Occ=0.000000D+00 E= 3.589517D-01 + MO Center= 2.5D-04, -1.3D-05, 9.8D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.085428 1 Li dzz 88 1.086591 5 Li dzz - 117 1.086868 6 Li dzz 146 1.086716 7 Li dzz - 27 -0.792104 1 Li dyy 86 -0.792860 5 Li dyy - 115 -0.792982 6 Li dyy 144 -0.793123 7 Li dyy - 68 0.424532 5 Li pz 97 -0.423827 6 Li pz + 27 1.076964 1 Li dyy 86 1.075558 5 Li dyy + 115 1.074709 6 Li dyy 144 1.076307 7 Li dyy + 29 -0.761576 1 Li dzz 88 -0.759898 5 Li dzz + 117 -0.760003 6 Li dzz 146 -0.761576 7 Li dzz + 8 0.410049 1 Li py 125 -0.408221 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.608130D-01 - MO Center= 1.7D-04, 4.9D-05, -9.2D-05, r^2= 9.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.589517D-01 + MO Center= -1.9D-05, 1.6D-04, 8.3D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.084117 1 Li dxx 83 1.085131 5 Li dxx - 112 1.085347 6 Li dxx 141 1.085157 7 Li dxx - 27 -0.796159 1 Li dyy 86 -0.796966 5 Li dyy - 115 -0.796973 6 Li dyy 144 -0.796955 7 Li dyy - 95 -0.423309 6 Li px 124 0.423888 7 Li px + 24 1.061155 1 Li dxx 83 1.060386 5 Li dxx + 112 1.060566 6 Li dxx 141 1.059449 7 Li dxx + 29 -0.803698 1 Li dzz 88 -0.802349 5 Li dzz + 117 -0.803562 6 Li dzz 146 -0.802781 7 Li dzz + 7 0.403028 1 Li px 66 -0.401283 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.656102D-01 - MO Center= 1.3D-01, 1.3D-01, 1.4D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.687595D-01 + MO Center= 5.3D-01, 4.9D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.591231 1 Li s 73 -8.340745 5 Li s - 131 -7.322066 7 Li s 102 -6.928444 6 Li s - 149 6.880838 8 H s 6 -4.209410 1 Li s - 32 -2.540965 2 H s 16 2.222410 1 Li py - 52 -2.229595 4 H s 15 2.209733 1 Li px + 14 22.049201 1 Li s 149 9.571625 8 H s + 131 -7.811386 7 Li s 73 -7.671524 5 Li s + 102 -6.566233 6 Li s 10 6.143851 1 Li s + 52 -3.388802 4 H s 32 -3.332094 2 H s + 42 -2.850645 3 H s 96 -2.466188 6 Li py - Vector 79 Occ=0.000000D+00 E= 3.656230D-01 - MO Center= -8.7D-02, -1.6D-01, 5.2D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.687608D-01 + MO Center= 1.6D-02, -7.8D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.783345 5 Li s 131 -13.766095 7 Li s - 102 -7.828416 6 Li s 32 6.318692 2 H s - 52 -4.185421 4 H s 65 -3.873527 5 Li s - 68 -2.768807 5 Li pz 126 -2.659978 7 Li pz - 97 -2.567166 6 Li pz 123 2.565724 7 Li s + 131 -18.172729 7 Li s 73 17.794461 5 Li s + 52 -7.902158 4 H s 32 7.739394 2 H s + 127 -5.084475 7 Li s 69 4.981101 5 Li s + 7 2.422655 1 Li px 95 2.393504 6 Li px + 97 -2.375409 6 Li pz 9 -2.357923 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.656245D-01 - MO Center= -4.2D-02, 3.5D-02, -1.9D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.687609D-01 + MO Center= -5.5D-01, 2.9D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.080887 6 Li s 131 -16.413080 7 Li s - 42 6.104023 3 H s 52 -4.989063 4 H s - 94 -3.742627 6 Li s 73 -3.291876 5 Li s - 123 3.059480 7 Li s 96 -2.544404 6 Li py - 125 -2.487236 7 Li py 67 -2.282215 5 Li py + 102 21.021741 6 Li s 73 -10.478401 5 Li s + 131 -9.716350 7 Li s 42 9.144622 3 H s + 98 5.887019 6 Li s 32 -4.559722 2 H s + 52 -4.225100 4 H s 69 -2.936851 5 Li s + 8 -2.737043 1 Li py 127 -2.718355 7 Li s - Vector 81 Occ=0.000000D+00 E= 4.442911D-01 - MO Center= 4.0D-05, -2.1D-05, 4.7D-06, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.440177D-01 + MO Center= -3.9D-05, -2.8D-05, -4.0D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.305032 1 Li s 65 3.305061 5 Li s - 94 3.305159 6 Li s 123 3.304856 7 Li s - 24 -1.464360 1 Li dxx 27 -1.464406 1 Li dyy - 29 -1.464404 1 Li dzz 83 -1.464357 5 Li dxx - 86 -1.464407 5 Li dyy 88 -1.464356 5 Li dzz + 6 3.518971 1 Li s 65 3.518697 5 Li s + 94 3.518659 6 Li s 123 3.518697 7 Li s + 24 -1.552243 1 Li dxx 27 -1.552251 1 Li dyy + 29 -1.552248 1 Li dzz 83 -1.552214 5 Li dxx + 86 -1.552205 5 Li dyy 88 -1.552178 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.751330D-01 - MO Center= -2.2D-04, -8.7D-05, 2.7D-05, r^2= 9.1D+00 + Vector 82 Occ=0.000000D+00 E= 4.766392D-01 + MO Center= 1.0D-05, -2.4D-05, 1.0D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.363085 1 Li px 66 -1.362640 5 Li px - 95 -1.362803 6 Li px 124 1.363171 7 Li px - 24 1.187818 1 Li dxx 83 1.187850 5 Li dxx - 112 1.187920 6 Li dxx 141 1.188027 7 Li dxx - 8 -0.997054 1 Li py 67 0.996273 5 Li py + 9 1.335384 1 Li pz 68 1.335320 5 Li pz + 97 -1.335483 6 Li pz 126 -1.335486 7 Li pz + 29 1.172510 1 Li dzz 88 1.172662 5 Li dzz + 117 1.172583 6 Li dzz 146 1.172428 7 Li dzz + 7 -0.859166 1 Li px 66 0.859168 5 Li px - Vector 83 Occ=0.000000D+00 E= 4.751330D-01 - MO Center= 2.3D-05, -8.3D-05, -2.6D-04, r^2= 9.1D+00 + Vector 83 Occ=0.000000D+00 E= 4.766392D-01 + MO Center= 6.7D-05, 8.7D-05, -3.3D-05, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.362624 1 Li pz 68 1.362557 5 Li pz - 97 -1.362116 6 Li pz 126 -1.361935 7 Li pz - 29 1.187584 1 Li dzz 88 1.187237 5 Li dzz - 117 1.187379 6 Li dzz 146 1.187265 7 Li dzz - 8 -0.998505 1 Li py 67 0.998421 5 Li py + 8 1.267016 1 Li py 67 -1.267135 5 Li py + 96 1.266990 6 Li py 125 -1.267101 7 Li py + 27 1.112487 1 Li dyy 86 1.112612 5 Li dyy + 115 1.112654 6 Li dyy 144 1.112348 7 Li dyy + 7 -1.045914 1 Li px 66 1.046086 5 Li px - Vector 84 Occ=0.000000D+00 E= 4.778657D-01 - MO Center= -4.3D-01, -1.1D-01, 9.0D-02, r^2= 8.8D+00 + Vector 84 Occ=0.000000D+00 E= 4.825363D-01 + MO Center= -2.4D-01, -2.3D-02, 2.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.737233 5 Li s 102 -11.753892 6 Li s - 32 4.781593 2 H s 42 -3.813617 3 H s - 33 -3.366609 2 H s 43 2.685058 3 H s - 131 -2.542293 7 Li s 65 -2.055865 5 Li s - 9 -1.681174 1 Li pz 76 1.680957 5 Li pz + 73 10.654196 5 Li s 102 -9.729115 6 Li s + 32 3.954886 2 H s 42 -3.611402 3 H s + 33 -2.321260 2 H s 43 2.119647 3 H s + 65 -1.907275 5 Li s 94 1.741586 6 Li s + 9 -1.671805 1 Li pz 125 1.649661 7 Li py - Vector 85 Occ=0.000000D+00 E= 4.778658D-01 - MO Center= 1.1D-01, -1.9D-01, -3.7D-01, r^2= 8.8D+00 + Vector 85 Occ=0.000000D+00 E= 4.825373D-01 + MO Center= 3.9D-02, -1.1D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 14.995829 7 Li s 102 -10.264043 6 Li s - 73 -5.574098 5 Li s 52 4.865251 4 H s - 53 -3.425467 4 H s 42 -3.330253 3 H s - 43 2.344694 3 H s 123 -2.091985 7 Li s - 32 -1.808475 2 H s 7 -1.747235 1 Li px + 131 10.717612 7 Li s 102 -7.258409 6 Li s + 73 -5.919812 5 Li s 52 3.978709 4 H s + 42 -2.694400 3 H s 14 2.460609 1 Li s + 53 -2.335130 4 H s 32 -2.197587 2 H s + 123 -1.918918 7 Li s 7 -1.854628 1 Li px - Vector 86 Occ=0.000000D+00 E= 4.778660D-01 - MO Center= 3.2D-01, 2.9D-01, 2.8D-01, r^2= 8.7D+00 + Vector 86 Occ=0.000000D+00 E= 4.825391D-01 + MO Center= 2.0D-01, 1.3D-01, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.448384 1 Li s 131 -6.337335 7 Li s - 149 5.336948 8 H s 102 -5.290684 6 Li s - 73 -4.820399 5 Li s 150 -3.757832 8 H s - 6 -2.293722 1 Li s 52 -2.056566 4 H s - 17 1.762064 1 Li pz 16 1.749675 1 Li py + 14 12.257300 1 Li s 131 -6.419084 7 Li s + 149 4.552594 8 H s 102 -3.024242 6 Li s + 73 -2.813971 5 Li s 150 -2.671684 8 H s + 52 -2.383333 4 H s 6 -2.196554 1 Li s + 68 -1.767857 5 Li pz 96 -1.754601 6 Li py - Vector 87 Occ=0.000000D+00 E= 4.934096D-01 - MO Center= -4.7D-01, 3.8D-01, 3.6D-01, r^2= 8.0D+00 + Vector 87 Occ=0.000000D+00 E= 4.940669D-01 + MO Center= 5.3D-01, 1.2D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 8.619460 7 Li s 10 -3.787022 1 Li s - 144 -2.811520 7 Li dyy 146 -2.816641 7 Li dzz - 141 -2.789688 7 Li dxx 69 -2.561538 5 Li s - 131 2.563840 7 Li s 98 -2.270877 6 Li s - 126 2.144705 7 Li pz 125 2.107224 7 Li py + 69 7.396094 5 Li s 98 -5.950670 6 Li s + 32 -2.615542 2 H s 83 -2.528830 5 Li dxx + 86 -2.498808 5 Li dyy 88 -2.495156 5 Li dzz + 33 2.247778 2 H s 42 2.104433 3 H s + 112 2.050386 6 Li dxx 115 2.002801 6 Li dyy - Vector 88 Occ=0.000000D+00 E= 4.934108D-01 - MO Center= -1.3D-01, -2.6D-01, -4.7D-01, r^2= 8.2D+00 + Vector 88 Occ=0.000000D+00 E= 4.940676D-01 + MO Center= -8.1D-02, 1.8D-01, 3.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.744478 1 Li s 69 -5.311304 5 Li s - 98 -3.367537 6 Li s 24 -2.582704 1 Li dxx - 27 -2.506393 1 Li dyy 29 -2.471920 1 Li dzz - 7 -2.310486 1 Li px 14 2.303830 1 Li s - 66 -1.936766 5 Li px 83 1.819716 5 Li dxx + 127 7.091001 7 Li s 98 -5.333158 6 Li s + 69 -3.229810 5 Li s 52 -2.507414 4 H s + 146 -2.422303 7 Li dzz 144 -2.409533 7 Li dyy + 141 -2.380843 7 Li dxx 53 2.154978 4 H s + 124 -2.032475 7 Li px 42 1.885827 3 H s - Vector 89 Occ=0.000000D+00 E= 4.934112D-01 - MO Center= 6.0D-01, -1.2D-01, 1.1D-01, r^2= 8.1D+00 + Vector 89 Occ=0.000000D+00 E= 4.940690D-01 + MO Center= -4.5D-01, -3.0D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.666149 6 Li s 69 -6.363996 5 Li s - 115 -2.523254 6 Li dyy 117 -2.535330 6 Li dzz - 112 -2.428088 6 Li dxx 102 2.282464 6 Li s - 88 2.126899 5 Li dzz 97 2.128522 6 Li pz - 86 2.114679 5 Li dyy 96 -2.040070 6 Li py + 10 8.131199 1 Li s 127 -4.143625 7 Li s + 149 -2.874488 8 H s 24 -2.766197 1 Li dxx + 27 -2.754126 1 Li dyy 29 -2.752188 1 Li dzz + 150 2.470826 8 H s 98 -2.154534 6 Li s + 9 -2.057020 1 Li pz 8 -2.031949 1 Li py - Vector 90 Occ=0.000000D+00 E= 5.195200D-01 - MO Center= 1.5D-05, 2.1D-05, 2.1D-05, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 5.362505D-01 + MO Center= -9.4D-05, -5.2D-05, -4.5D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.538635 2 H s 43 7.538639 3 H s - 53 7.538534 4 H s 150 7.538774 8 H s - 10 -5.334984 1 Li s 69 -5.334992 5 Li s - 98 -5.335109 6 Li s 127 -5.334752 7 Li s - 32 -3.616211 2 H s 42 -3.616256 3 H s + 33 7.930784 2 H s 43 7.930788 3 H s + 53 7.930690 4 H s 150 7.930389 8 H s + 10 -5.471148 1 Li s 69 -5.471233 5 Li s + 98 -5.471204 6 Li s 127 -5.471243 7 Li s + 32 -3.958659 2 H s 42 -3.958633 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.528218D-01 + MO Center= -3.1D-01, 9.0D-02, -1.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.136160 1 Li px 124 -3.134909 7 Li px + 28 -2.653948 1 Li dyz 145 2.653804 7 Li dyz + 9 -2.292091 1 Li pz 68 2.291356 5 Li pz + 25 1.939633 1 Li dxy 84 -1.939507 5 Li dxy + 67 1.876532 5 Li py 125 -1.877105 7 Li py + + Vector 92 Occ=0.000000D+00 E= 5.528219D-01 + MO Center= 6.7D-02, -3.0D-01, -1.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.131980 1 Li py 96 -3.130853 6 Li py + 26 -2.650353 1 Li dxz 114 2.650155 6 Li dxz + 9 -2.292514 1 Li pz 68 2.291950 5 Li pz + 25 1.940075 1 Li dxy 84 -1.939967 5 Li dxy + 66 1.671212 5 Li px 95 -1.671485 6 Li px + + Vector 93 Occ=0.000000D+00 E= 5.528223D-01 + MO Center= 2.4D-01, 2.1D-01, 2.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.751970 5 Li px 95 -2.751932 6 Li px + 97 2.611437 6 Li pz 126 -2.611743 7 Li pz + 67 -2.574776 5 Li py 125 2.575143 7 Li py + 87 -2.328760 5 Li dyz 116 2.328755 6 Li dyz + 113 -2.210235 6 Li dxy 142 2.210261 7 Li dxy + + Vector 94 Occ=0.000000D+00 E= 5.844408D-01 + MO Center= -4.6D-01, 1.9D-02, -2.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -10.710032 6 Li s 73 10.270358 5 Li s + 94 -3.657730 6 Li s 65 3.507293 5 Li s + 42 2.906260 3 H s 32 -2.786631 2 H s + 43 1.962991 3 H s 33 -1.882316 2 H s + 8 -1.823849 1 Li py 83 -1.817612 5 Li dxx + + Vector 95 Occ=0.000000D+00 E= 5.844450D-01 + MO Center= 1.1D-01, -3.0D-01, -2.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 11.628572 7 Li s 73 -6.800773 5 Li s + 102 -6.127161 6 Li s 123 3.967307 7 Li s + 52 -3.152495 4 H s 65 -2.320057 5 Li s + 53 -2.130442 4 H s 94 -2.090541 6 Li s + 7 2.025185 1 Li px 32 1.843825 2 H s + + Vector 96 Occ=0.000000D+00 E= 5.844601D-01 + MO Center= 3.5D-01, 2.8D-01, 2.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.856492 1 Li s 131 -5.514791 7 Li s + 6 4.365016 1 Li s 73 -3.710544 5 Li s + 102 -3.631116 6 Li s 149 -3.469606 8 H s + 150 -2.347851 8 H s 68 2.058356 5 Li pz + 96 2.060986 6 Li py 124 1.997722 7 Li px + + Vector 97 Occ=0.000000D+00 E= 6.535010D-01 + MO Center= 8.3D-01, 2.2D-02, -2.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.828367 5 Li s 102 -26.148614 6 Li s + 65 -7.794453 5 Li s 94 7.597183 6 Li s + 67 6.094640 5 Li py 68 -6.105875 5 Li pz + 96 5.960723 6 Li py 97 -5.970678 6 Li pz + 66 5.334238 5 Li px 95 -5.159420 6 Li px + + Vector 98 Occ=0.000000D+00 E= 6.535076D-01 + MO Center= -1.9D-01, 4.8D-01, 5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 29.115608 7 Li s 102 -16.966695 6 Li s + 73 -15.953459 5 Li s 123 -8.457851 7 Li s + 124 -6.743298 7 Li px 125 6.155965 7 Li py + 126 6.125902 7 Li pz 94 4.929085 6 Li s + 65 4.634280 5 Li s 95 -4.336489 6 Li px + + Vector 99 Occ=0.000000D+00 E= 6.535283D-01 + MO Center= -6.4D-01, -5.0D-01, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.279154 1 Li s 131 -14.349759 7 Li s + 6 -9.367850 1 Li s 102 -9.034514 6 Li s + 73 -8.894890 5 Li s 8 -7.073045 1 Li py + 9 -7.077321 1 Li pz 7 -6.915748 1 Li px + 123 4.166213 7 Li s 125 -3.528234 7 Li py + + Vector 100 Occ=0.000000D+00 E= 9.129392D-01 + MO Center= -2.7D-02, -2.6D-02, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.306344 5 Li px 95 -1.306292 6 Li px + 67 -1.277386 5 Li py 125 1.277118 7 Li py + 97 1.120686 6 Li pz 126 -1.120515 7 Li pz + 83 -0.848071 5 Li dxx 112 0.848026 6 Li dxx + 86 0.829232 5 Li dyy 144 -0.829080 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 9.129393D-01 + MO Center= -2.7D-03, 3.6D-03, 3.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.517323 1 Li pz 68 -1.517857 5 Li pz + 29 0.984987 1 Li dzz 88 -0.985358 5 Li dzz + 8 -0.884880 1 Li py 96 0.885057 6 Li py + 66 -0.761364 5 Li px 95 0.761657 6 Li px + 67 -0.756025 5 Li py 125 0.756273 7 Li py + + Vector 102 Occ=0.000000D+00 E= 9.129394D-01 + MO Center= 3.0D-02, 2.3D-02, -1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.378827 1 Li px 124 -1.379335 7 Li px + 8 -1.228141 1 Li py 96 1.228692 6 Li py + 97 1.027619 6 Li pz 126 -1.027458 7 Li pz + 24 0.895089 1 Li dxx 141 -0.895398 7 Li dxx + 27 -0.797251 1 Li dyy 115 0.797651 6 Li dyy + + Vector 103 Occ=0.000000D+00 E= 9.240432D-01 + MO Center= 1.6D-01, 1.4D-01, 1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.480325 1 Li s 14 6.093127 1 Li s + 149 4.833597 8 H s 127 -2.654028 7 Li s + 131 -2.496343 7 Li s 52 -1.979915 4 H s + 69 -1.954761 5 Li s 98 -1.871474 6 Li s + 73 -1.837126 5 Li s 102 -1.759737 6 Li s + + Vector 104 Occ=0.000000D+00 E= 9.240490D-01 + MO Center= 5.6D-02, -1.5D-01, -1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.924536 7 Li s 131 5.566843 7 Li s + 52 4.419486 4 H s 69 -3.564788 5 Li s + 73 -3.350089 5 Li s 98 -2.879373 6 Li s + 102 -2.705886 6 Li s 32 -2.659175 2 H s + 42 -2.147900 3 H s 128 1.290474 7 Li px + + Vector 105 Occ=0.000000D+00 E= 9.240503D-01 + MO Center= -2.2D-01, 1.8D-02, -1.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -5.521174 6 Li s 102 -5.187290 6 Li s + 69 5.074254 5 Li s 73 4.767622 5 Li s + 42 -4.118678 3 H s 32 3.785185 2 H s + 43 1.147738 3 H s 100 -1.135718 6 Li py + 101 1.103210 6 Li pz 71 -1.095729 5 Li py + + Vector 106 Occ=0.000000D+00 E= 9.313395D-01 + MO Center= -1.6D-05, -1.0D-05, -1.1D-05, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.617367 1 Li s 65 3.617561 5 Li s + 94 3.617497 6 Li s 123 3.617371 7 Li s + 24 -1.491587 1 Li dxx 27 -1.491594 1 Li dyy + 29 -1.491644 1 Li dzz 83 -1.491505 5 Li dxx + 86 -1.491549 5 Li dyy 88 -1.491736 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 1.008432D+00 + MO Center= -2.8D-07, 2.8D-06, -3.6D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.817155 1 Li dyy 86 0.817114 5 Li dyy + 115 0.817100 6 Li dyy 144 0.817158 7 Li dyy + 24 -0.578051 1 Li dxx 83 -0.578029 5 Li dxx + 112 -0.578040 6 Li dxx 141 -0.577995 7 Li dxx + 8 0.568653 1 Li py 67 -0.568608 5 Li py + + Vector 108 Occ=0.000000D+00 E= 1.008432D+00 + MO Center= 4.8D-07, -3.1D-06, 2.9D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.805519 1 Li dzz 88 0.805465 5 Li dzz + 117 0.805481 6 Li dzz 146 0.805520 7 Li dzz + 24 -0.609833 1 Li dxx 83 -0.609835 5 Li dxx + 112 -0.609818 6 Li dxx 141 -0.609783 7 Li dxx + 9 0.560543 1 Li pz 68 0.560393 5 Li pz + + Vector 109 Occ=0.000000D+00 E= 1.072211D+00 + MO Center= -1.5D-07, 6.0D-07, -3.1D-07, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.646738 1 Li dxy 78 0.646738 5 Li dxy + 107 -0.646734 6 Li dxy 136 -0.646734 7 Li dxy + 22 -0.493541 1 Li dyz 81 0.493542 5 Li dyz + 110 0.493541 6 Li dyz 139 -0.493542 7 Li dyz + 25 -0.389994 1 Li dxy 84 -0.389991 5 Li dxy + + Vector 110 Occ=0.000000D+00 E= 1.072211D+00 + MO Center= 6.8D-08, -4.5D-07, -1.5D-07, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.658340 1 Li dxz 79 -0.658340 5 Li dxz + 108 0.658340 6 Li dxz 137 -0.658339 7 Li dxz + 22 -0.461840 1 Li dyz 81 0.461839 5 Li dyz + 110 0.461839 6 Li dyz 139 -0.461841 7 Li dyz + 26 -0.396992 1 Li dxz 85 0.396985 5 Li dxz + + Vector 111 Occ=0.000000D+00 E= 1.095732D+00 + MO Center= -2.1D-02, -1.7D-02, -1.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.410615 1 Li s 149 1.860391 8 H s + 131 -1.849087 7 Li s 150 -1.825906 8 H s + 6 1.294503 1 Li s 73 -1.286957 5 Li s + 102 -1.274567 6 Li s 52 -0.779857 4 H s + 53 0.765508 4 H s 57 0.552371 4 H px + + Vector 112 Occ=0.000000D+00 E= 1.095733D+00 + MO Center= -7.1D-03, 1.8D-02, 1.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.021776 7 Li s 73 -2.316265 5 Li s + 102 -2.106908 6 Li s 52 1.696996 4 H s + 53 -1.665453 4 H s 123 1.180926 7 Li s + 32 -0.977277 2 H s 33 0.959155 2 H s + 42 -0.888972 3 H s 43 0.872484 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.095733D+00 + MO Center= 2.8D-02, -1.0D-03, 1.1D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.679754 6 Li s 73 3.547269 5 Li s + 42 -1.552765 3 H s 43 1.523898 3 H s + 32 1.496832 2 H s 33 -1.469013 2 H s + 94 -1.080578 6 Li s 65 1.041657 5 Li s + 37 0.528988 2 H px 47 -0.518765 3 H px + + Vector 114 Occ=0.000000D+00 E= 1.201436D+00 + MO Center= -6.4D-03, -2.1D-03, 1.8D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.158434 5 Li s 102 -3.793219 6 Li s + 69 -1.487133 5 Li s 84 -1.120690 5 Li dxy + 98 1.093653 6 Li s 85 1.065362 5 Li dxz + 32 1.038570 2 H s 131 -1.009759 7 Li s + 68 -0.959573 5 Li pz 67 0.943480 5 Li py + + Vector 115 Occ=0.000000D+00 E= 1.201436D+00 + MO Center= 1.1D-03, -2.0D-03, -5.6D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.889043 7 Li s 102 -3.809769 6 Li s + 73 -1.796115 5 Li s 127 -1.409093 7 Li s + 145 -1.151199 7 Li dyz 98 1.098262 6 Li s + 116 -1.001904 6 Li dyz 52 0.984193 4 H s + 124 -0.935226 7 Li px 143 0.938512 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.201437D+00 + MO Center= 5.4D-03, 4.1D-03, 3.8D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.571505 1 Li s 131 -2.589673 7 Li s + 102 -1.646796 6 Li s 10 -1.603524 1 Li s + 73 -1.335040 5 Li s 25 -1.128714 1 Li dxy + 149 1.120646 8 H s 26 -1.102247 1 Li dxz + 28 -1.022436 1 Li dyz 9 -1.011959 1 Li pz + + Vector 117 Occ=0.000000D+00 E= 1.313413D+00 + MO Center= 9.2D-07, 7.9D-07, 1.9D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.268894 1 Li s 65 4.268853 5 Li s + 94 4.268875 6 Li s 123 4.268896 7 Li s + 33 2.766339 2 H s 43 2.766340 3 H s + 53 2.766347 4 H s 150 2.766367 8 H s + 32 -2.118770 2 H s 42 -2.118781 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.363193D+00 + MO Center= 2.0D-01, 1.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.431833 5 Li px 95 -1.431901 6 Li px + 67 -1.299267 5 Li py 125 1.299738 7 Li py + 97 1.181524 6 Li pz 126 -1.181832 7 Li pz + 87 -0.967895 5 Li dyz 116 0.967899 6 Li dyz + 85 0.878644 5 Li dxz 143 -0.878661 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.363193D+00 + MO Center= 1.6D-02, -2.2D-02, -2.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.594546 1 Li pz 68 -1.593725 5 Li pz + 25 -1.077982 1 Li dxy 84 1.077949 5 Li dxy + 8 -0.985455 1 Li py 96 0.985089 6 Li py + 67 -0.866013 5 Li py 125 0.865665 7 Li py + 19 0.835167 1 Li dxy 78 -0.835151 5 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.363193D+00 + MO Center= -2.2D-01, -1.4D-01, 1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.493640 1 Li px 124 -1.492770 7 Li px + 8 -1.257838 1 Li py 96 1.256996 6 Li py + 97 1.073363 6 Li pz 126 -1.073706 7 Li pz + 28 -1.009857 1 Li dyz 145 1.009825 7 Li dyz + 26 0.850278 1 Li dxz 114 -0.850247 6 Li dxz + + Vector 121 Occ=0.000000D+00 E= 1.368439D+00 + MO Center= 4.8D-01, 1.1D-01, -1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.480571 5 Li s 94 -8.336863 6 Li s + 73 -5.516792 5 Li s 102 4.388717 6 Li s + 69 3.167363 5 Li s 83 -2.517774 5 Li dxx + 98 -2.519420 6 Li s 86 -2.242781 5 Li dyy + 88 -2.217440 5 Li dzz 112 2.155047 6 Li dxx + + Vector 122 Occ=0.000000D+00 E= 1.368441D+00 + MO Center= -4.8D-02, 1.2D-01, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.561127 7 Li s 94 -7.752793 6 Li s + 131 -5.033128 7 Li s 65 -4.691965 5 Li s + 102 4.080893 6 Li s 6 2.883950 1 Li s + 127 2.889505 7 Li s 73 2.469743 5 Li s + 98 -2.343186 6 Li s 146 -2.302647 7 Li dzz + + Vector 123 Occ=0.000000D+00 E= 1.368444D+00 + MO Center= -4.3D-01, -2.4D-01, -2.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.292709 1 Li s 123 -6.560988 7 Li s + 14 -5.943426 1 Li s 131 3.453009 7 Li s + 10 3.413006 1 Li s 24 -2.616717 1 Li dxx + 94 -2.603102 6 Li s 27 -2.460268 1 Li dyy + 29 -2.441469 1 Li dzz 65 -2.128090 5 Li s + + Vector 124 Occ=0.000000D+00 E= 1.368858D+00 + MO Center= 3.0D-05, 3.2D-05, -3.9D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.533188 1 Li dyy 80 0.533473 5 Li dyy + 109 0.533855 6 Li dyy 138 0.532450 7 Li dyy + 38 -0.434951 2 H py 48 0.434706 3 H py + 58 -0.434853 4 H py 155 0.434642 8 H py + 18 -0.374263 1 Li dxx 77 -0.374122 5 Li dxx + + Vector 125 Occ=0.000000D+00 E= 1.368858D+00 + MO Center= 2.0D-05, 6.7D-06, 4.7D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.524206 1 Li dzz 82 0.524640 5 Li dzz + 111 0.523969 6 Li dzz 140 0.523019 7 Li dzz + 39 0.427049 2 H pz 49 -0.427459 3 H pz + 59 -0.427359 4 H pz 156 0.427009 8 H pz + 18 -0.399311 1 Li dxx 77 -0.398948 5 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.471460D+00 + MO Center= 1.1D-01, -9.4D-02, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.070429 1 Li pz 68 -1.070535 5 Li pz + 25 -1.017693 1 Li dxy 84 1.017658 5 Li dxy + 66 -0.735517 5 Li px 95 0.735565 6 Li px + 87 0.699367 5 Li dyz 116 -0.699347 6 Li dyz + 19 0.648567 1 Li dxy 78 -0.648554 5 Li dxy + + Vector 127 Occ=0.000000D+00 E= 1.471460D+00 + MO Center= 1.3D-01, 3.2D-01, 7.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.041648 5 Li py 125 -1.041591 7 Li py + 85 -0.990290 5 Li dxz 143 0.990304 7 Li dxz + 66 -0.807034 5 Li px 95 0.806999 6 Li px + 87 0.767263 5 Li dyz 116 -0.767276 6 Li dyz + 79 0.631099 5 Li dxz 137 -0.631103 7 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.471460D+00 + MO Center= -2.4D-01, -2.2D-01, 2.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.946270 6 Li pz 126 -0.946234 7 Li pz + 113 -0.899680 6 Li dxy 142 0.899687 7 Li dxy + 7 0.878361 1 Li px 124 -0.878421 7 Li px + 8 -0.849511 1 Li py 96 0.849564 6 Li py + 28 -0.835050 1 Li dyz 145 0.835030 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.544402D+00 + MO Center= -5.3D-01, -1.4D-01, 1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.969896 5 Li s 102 -7.763886 6 Li s + 65 5.630383 5 Li s 94 -4.383019 6 Li s + 83 -2.181664 5 Li dxx 86 -1.975724 5 Li dyy + 88 -1.947267 5 Li dzz 112 1.828064 6 Li dxx + 33 -1.727446 2 H s 131 -1.533120 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.544402D+00 + MO Center= 7.8D-02, -1.7D-01, -4.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 9.432856 7 Li s 102 -7.282410 6 Li s + 123 5.325894 7 Li s 94 -4.111562 6 Li s + 73 -4.090697 5 Li s 65 -2.309213 5 Li s + 146 -2.061602 7 Li dzz 144 -1.956114 7 Li dyy + 14 1.940254 1 Li s 141 -1.756837 7 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.544404D+00 + MO Center= 4.5D-01, 3.0D-01, 2.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.853860 1 Li s 6 6.128559 1 Li s + 131 -5.529547 7 Li s 123 -3.115917 7 Li s + 102 -2.926405 6 Li s 73 -2.397871 5 Li s + 24 -2.278113 1 Li dxx 27 -2.192121 1 Li dyy + 29 -2.174652 1 Li dzz 150 -1.880278 8 H s + + Vector 132 Occ=0.000000D+00 E= 1.548243D+00 + MO Center= -2.6D-06, -8.2D-06, -1.9D-05, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.569851 1 Li s 65 13.571606 5 Li s + 94 13.572330 6 Li s 123 13.572429 7 Li s + 24 -4.540577 1 Li dxx 27 -4.540583 1 Li dyy + 29 -4.540639 1 Li dzz 83 -4.541139 5 Li dxx + 86 -4.541125 5 Li dyy 88 -4.541318 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.684741D+00 + MO Center= 1.5D-04, 7.2D-05, 6.9D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.736407 1 Li s 65 7.743116 5 Li s + 94 7.742817 6 Li s 123 7.740341 7 Li s + 24 -2.657676 1 Li dxx 27 -2.657680 1 Li dyy + 29 -2.657688 1 Li dzz 83 -2.660736 5 Li dxx + 86 -2.660737 5 Li dyy 88 -2.660736 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.710235D+00 + MO Center= 9.0D-01, 1.5D-01, -1.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.606128 5 Li s 65 14.021535 5 Li s + 102 -13.295619 6 Li s 94 -11.946431 6 Li s + 86 -7.113825 5 Li dyy 88 -7.117228 5 Li dzz + 83 -7.077598 5 Li dxx 115 6.067374 6 Li dyy + 117 6.070744 6 Li dzz 112 6.016698 6 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.710238D+00 + MO Center= -1.7D-01, 3.8D-01, 6.5D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 15.644699 7 Li s 123 14.056243 7 Li s + 102 -10.822870 6 Li s 94 -9.722353 6 Li s + 73 -7.417877 5 Li s 141 -7.144753 7 Li dxx + 144 -7.113443 7 Li dyy 146 -7.102817 7 Li dzz + 65 -6.662994 5 Li s 112 4.959672 6 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.710245D+00 + MO Center= -7.3D-01, -5.3D-01, -5.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.631135 1 Li s 6 15.834543 1 Li s + 131 -8.375336 7 Li s 24 -8.013776 1 Li dxx + 27 -8.024677 1 Li dyy 29 -8.026244 1 Li dzz + 123 -7.520464 7 Li s 102 -4.879922 6 Li s + 73 -4.375666 5 Li s 94 -4.380740 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.730031D+00 + MO Center= -2.5D-05, -1.7D-05, -1.3D-05, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.412683 2 H s 43 2.412677 3 H s + 53 2.412676 4 H s 150 2.412667 8 H s + 10 -1.785216 1 Li s 69 -1.785158 5 Li s + 98 -1.785156 6 Li s 127 -1.785184 7 Li s + 6 1.686679 1 Li s 65 1.686661 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.811261D+00 + MO Center= -8.9D-01, -1.2D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.317163 5 Li s 102 -7.300857 6 Li s + 31 -2.112445 2 H s 41 1.854362 3 H s + 32 1.756762 2 H s 42 -1.542135 3 H s + 33 -1.434367 2 H s 30 1.261441 2 H s + 43 1.259132 3 H s 69 1.134935 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.811262D+00 + MO Center= 2.2D-01, -4.5D-01, -6.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.736256 7 Li s 102 -5.531615 6 Li s + 73 -3.964662 5 Li s 51 -2.218806 4 H s + 52 1.845221 4 H s 53 -1.506617 4 H s + 41 1.404913 3 H s 50 1.324953 4 H s + 127 1.192135 7 Li s 42 -1.168361 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.811265D+00 + MO Center= 6.7D-01, 5.7D-01, 5.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.584149 1 Li s 131 -3.925073 7 Li s + 102 -2.916971 6 Li s 73 -2.742102 5 Li s + 148 -2.433457 8 H s 149 2.023740 8 H s + 150 -1.652460 8 H s 147 1.453127 8 H s + 10 1.307773 1 Li s 51 0.996578 4 H s + + Vector 141 Occ=0.000000D+00 E= 4.148109D+00 + MO Center= -3.5D-01, -3.4D-01, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.558049 5 Li px 95 -0.558050 6 Li px + 67 -0.544711 5 Li py 125 0.544705 7 Li py + 34 0.539360 2 H px 44 -0.539360 3 H px + 97 0.537632 6 Li pz 126 -0.537627 7 Li pz + 35 -0.526460 2 H py 55 0.526461 4 H py + + Vector 142 Occ=0.000000D+00 E= 4.148109D+00 + MO Center= -1.3D-01, 2.1D-01, 4.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.632272 1 Li pz 68 -0.632280 5 Li pz + 36 -0.611094 2 H pz 153 0.611092 8 H pz + 8 -0.507490 1 Li py 96 0.507495 6 Li py + 45 0.490491 3 H py 152 -0.490490 8 H py + 39 0.479753 2 H pz 156 -0.479751 8 H pz + + Vector 143 Occ=0.000000D+00 E= 4.148109D+00 + MO Center= 4.9D-01, 1.3D-01, -1.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.658246 1 Li px 124 -0.658257 7 Li px + 54 -0.636196 4 H px 151 0.636197 8 H px + 57 0.499460 4 H px 154 -0.499461 8 H px + 8 -0.436970 1 Li py 96 0.436979 6 Li py + 45 0.422335 3 H py 152 -0.422336 8 H py + + Vector 144 Occ=0.000000D+00 E= 4.181437D+00 + MO Center= -2.9D-01, -2.4D-01, -2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.760237 1 Li s 14 1.474567 1 Li s + 6 -1.315844 1 Li s 149 1.218514 8 H s + 127 -0.716944 7 Li s 131 -0.600639 7 Li s + 36 0.543648 2 H pz 45 0.542064 3 H py + 123 0.535941 7 Li s 98 -0.525163 6 Li s + + Vector 145 Occ=0.000000D+00 E= 4.181438D+00 + MO Center= -1.0D-01, 2.3D-01, 2.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.613130 7 Li s 131 1.351374 7 Li s + 123 -1.205833 7 Li s 52 1.116657 4 H s + 98 -0.911955 6 Li s 69 -0.839125 5 Li s + 102 -0.763996 6 Li s 73 -0.702985 5 Li s + 94 0.681692 6 Li s 151 0.636689 8 H px + + Vector 146 Occ=0.000000D+00 E= 4.181438D+00 + MO Center= 3.9D-01, 1.3D-02, -1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.464641 5 Li s 98 -1.417861 6 Li s + 73 1.226998 5 Li s 102 -1.187798 6 Li s + 65 -1.094821 5 Li s 94 1.059851 6 Li s + 32 1.013861 2 H s 42 -0.981477 3 H s + 153 0.548017 8 H pz 55 -0.540957 4 H py + + Vector 147 Occ=0.000000D+00 E= 4.239175D+00 + MO Center= 5.8D-06, 1.6D-06, 7.8D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.521625 2 H pz 46 -0.521621 3 H pz + 56 -0.521623 4 H pz 153 0.521628 8 H pz + 39 -0.465356 2 H pz 49 0.465352 3 H pz + 59 0.465354 4 H pz 156 -0.465358 8 H pz + 34 0.383135 2 H px 44 0.383134 3 H px + + Vector 148 Occ=0.000000D+00 E= 4.239175D+00 + MO Center= 6.5D-06, 7.5D-06, 1.7D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.522361 2 H py 45 -0.522365 3 H py + 55 0.522363 4 H py 152 -0.522368 8 H py + 38 -0.466012 2 H py 48 0.466016 3 H py + 58 -0.466014 4 H py 155 0.466019 8 H py + 34 -0.381113 2 H px 44 -0.381113 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.284591D+00 + MO Center= -5.4D-01, -6.5D-01, 3.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.093673 5 Li s 32 1.973969 2 H s + 65 1.432352 5 Li s 131 -1.074344 7 Li s + 52 -1.012922 4 H s 33 -0.989494 2 H s + 102 -0.868594 6 Li s 42 -0.818950 3 H s + 123 -0.735005 7 Li s 35 -0.656800 2 H py + + Vector 150 Occ=0.000000D+00 E= 4.284591D+00 + MO Center= -4.9D-02, 4.5D-02, -8.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.821910 6 Li s 42 1.717740 3 H s + 131 -1.725803 7 Li s 52 -1.627108 4 H s + 94 1.246430 6 Li s 123 -1.180672 7 Li s + 43 -0.861052 3 H s 53 0.815618 4 H s + 46 -0.642389 3 H pz 56 0.625262 4 H pz + + Vector 151 Occ=0.000000D+00 E= 4.284591D+00 + MO Center= 5.9D-01, 6.1D-01, 5.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.170948 1 Li s 149 2.046673 8 H s + 6 1.485130 1 Li s 150 -1.025922 8 H s + 102 -0.813879 6 Li s 131 -0.777004 7 Li s + 42 -0.767322 3 H s 52 -0.732503 4 H s + 152 0.654116 8 H py 151 0.650808 8 H px + + Vector 152 Occ=0.000000D+00 E= 4.363006D+00 + MO Center= 1.5D-05, 1.0D-05, 7.5D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.446971 2 H s 43 1.446974 3 H s + 53 1.446978 4 H s 150 1.446994 8 H s + 32 -1.276249 2 H s 42 -1.276253 3 H s + 52 -1.276260 4 H s 149 -1.276282 8 H s + 6 1.252977 1 Li s 65 1.252996 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.540864D+00 + MO Center= 8.8D-01, 1.8D-03, -1.8D-03, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.030023 5 Li s 102 -3.023828 6 Li s + 65 -2.591774 5 Li s 94 2.586486 6 Li s + 61 -1.256804 5 Li s 90 1.254240 6 Li s + 60 1.205037 5 Li s 69 1.207405 5 Li s + 89 -1.202579 6 Li s 98 -1.204943 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.540864D+00 + MO Center= -2.0D-01, 5.2D-01, 5.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.314433 7 Li s 123 -2.834943 7 Li s + 73 -1.894515 5 Li s 102 -1.881354 6 Li s + 65 1.620435 5 Li s 94 1.609204 6 Li s + 119 -1.374717 7 Li s 118 1.318092 7 Li s + 127 1.320693 7 Li s 124 -0.852479 7 Li px + + Vector 155 Occ=0.000000D+00 E= 4.540864D+00 + MO Center= -6.8D-01, -5.2D-01, -5.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.679322 1 Li s 6 -3.146416 1 Li s + 131 -1.661434 7 Li s 2 -1.525745 1 Li s + 1 1.462896 1 Li s 10 1.465855 1 Li s + 123 1.420870 7 Li s 102 -1.030472 6 Li s + 73 -0.987415 5 Li s 94 0.881219 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.575176D+00 + MO Center= -1.2D-05, -5.1D-06, -3.3D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.764709 1 Li s 60 0.764692 5 Li s + 89 0.764693 6 Li s 118 0.764701 7 Li s + 2 -0.706080 1 Li s 61 -0.706059 5 Li s + 90 -0.706060 6 Li s 119 -0.706068 7 Li s + 33 0.654625 2 H s 43 0.654625 3 H s center of mass -------------- - x = 0.00000000 y = 0.00000003 z = -0.00000001 + x = 0.00000041 y = 0.00000030 z = 0.00000008 moments of inertia (a.u.) ------------------ - 189.055759601321 0.000024770475 0.000020805600 - 0.000024770475 189.055757757964 0.000020361324 - 0.000020805600 0.000020361324 189.055757908719 + 190.004322157739 -0.000011513978 -0.000003737151 + -0.000011513978 190.004321069385 -0.000005808359 + -0.000003737151 -0.000005808359 190.004323226839 Multipole analysis of the density --------------------------------- @@ -4599,20 +8585,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000002 -0.000001 -0.000001 -0.000000 - 1 0 1 0 -0.000001 -0.000001 -0.000001 0.000000 - 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000000 + 1 1 0 0 0.000004 -0.000000 -0.000000 0.000004 + 1 0 1 0 0.000003 -0.000000 -0.000000 0.000003 + 1 0 0 1 0.000003 0.000001 0.000001 0.000001 - 2 2 0 0 -16.671657 -32.964580 -32.964580 49.257504 - 2 1 1 0 0.000023 0.000018 0.000018 -0.000013 - 2 1 0 1 0.000018 0.000015 0.000015 -0.000012 - 2 0 2 0 -16.671656 -32.964580 -32.964580 49.257504 - 2 0 1 1 0.000017 0.000015 0.000015 -0.000012 - 2 0 0 2 -16.671655 -32.964578 -32.964578 49.257502 + 2 2 0 0 -16.223238 -32.473280 -32.473280 48.723322 + 2 1 1 0 -0.000007 -0.000005 -0.000005 0.000003 + 2 1 0 1 -0.000003 0.000001 0.000001 -0.000004 + 2 0 2 0 -16.223238 -32.473280 -32.473280 48.723322 + 2 0 1 1 -0.000003 0.000001 0.000001 -0.000006 + 2 0 0 2 -16.223238 -32.473280 -32.473280 48.723321 Line search: - step= 1.00 grad=-6.1D-03 hess= 1.8D-03 energy= -30.247290 mode=downhill - new step= 1.67 predicted energy= -30.248107 + step= 1.00 grad=-5.4D-03 hess= 7.6D-04 energy= -30.246845 mode=downhill + new step= 3.54 predicted energy= -30.251764 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 @@ -4626,14 +8620,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.89391517 -0.89391521 -0.89391531 - 2 h 1.0000 -1.07289193 -1.07289189 1.07289218 - 3 h 1.0000 -1.07289188 1.07289223 -1.07289169 - 4 h 1.0000 1.07289228 -1.07289183 -1.07289171 - 5 li 3.0000 0.89391543 0.89391548 -0.89391568 - 6 li 3.0000 0.89391547 -0.89391566 0.89391550 - 7 li 3.0000 -0.89391570 0.89391552 0.89391545 - 8 h 1.0000 1.07289143 1.07289129 1.07289114 + 1 li 3.0000 -0.93139978 -0.93140033 -0.93140075 + 2 h 1.0000 -1.05509002 -1.05508985 1.05508985 + 3 h 1.0000 -1.05508998 1.05508976 -1.05508971 + 4 h 1.0000 1.05508989 -1.05508976 -1.05508965 + 5 li 3.0000 0.93139884 0.93139852 -0.93139747 + 6 li 3.0000 0.93139918 -0.93139778 0.93139870 + 7 li 3.0000 -0.93139811 0.93139968 0.93139954 + 8 h 1.0000 1.05508991 1.05508969 1.05508938 Atomic Mass ----------- @@ -4642,13 +8636,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8190197843 + Effective nuclear repulsion energy (a.u.) 23.3096565329 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000297 0.0000003295 -0.0000003742 + 0.0000003795 0.0000001627 -0.0000002116 NWChem DFT Module @@ -4682,9 +8676,9 @@ 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 -------------- @@ -4709,7 +8703,7 @@ 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. @@ -4721,960 +8715,1639 @@ 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: 115.3 - Time prior to 1st pass: 115.3 + Time after variat. SCF: 16.5 + Time prior to 1st pass: 16.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000150803245 + Grid integrated density: 16.000197124284 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2480247770 -5.41D+01 6.52D-04 9.34D-04 118.7 - Grid integrated density: 16.000151814509 + d= 0,ls=0.0,diis 1 -30.2509847530 -5.36D+01 2.98D-03 9.53D-03 16.8 + Grid integrated density: 16.000198234298 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2481196760 -9.49D-05 1.85D-03 2.63D-04 122.0 - Grid integrated density: 16.000152577852 + d= 0,ls=0.0,diis 2 -30.2513255657 -3.41D-04 6.76D-03 4.03D-03 17.1 + Grid integrated density: 16.000205915677 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2481857650 -6.61D-05 6.99D-04 4.77D-05 125.1 - Grid integrated density: 16.000151977084 + d= 0,ls=0.0,diis 3 -30.2525874629 -1.26D-03 1.85D-03 8.00D-04 17.4 + Grid integrated density: 16.000202162515 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2482034833 -1.77D-05 3.65D-05 3.48D-06 128.4 - Grid integrated density: 16.000152211525 + d= 0,ls=0.0,diis 4 -30.2528753618 -2.88D-04 2.79D-04 2.85D-05 17.8 + Grid integrated density: 16.000203004436 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2482042151 -7.32D-07 2.48D-05 2.10D-08 131.6 - Grid integrated density: 16.000152187407 + d= 0,ls=0.0,diis 5 -30.2528797794 -4.42D-06 1.01D-04 3.95D-07 18.0 + Grid integrated density: 16.000202898686 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2482042207 -5.66D-09 7.38D-06 1.65D-09 134.7 + d= 0,ls=0.0,diis 6 -30.2528798713 -9.18D-08 3.76D-05 2.82D-08 18.3 + Grid integrated density: 16.000202928881 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -30.2528798775 -6.27D-09 4.59D-06 7.20D-11 18.6 - Total DFT energy = -30.248204220723 - One electron energy = -89.142549522974 - Coulomb energy = 41.506264782306 - Exchange-Corr. energy = -6.430939264319 - Nuclear repulsion energy = 23.819019784264 + Total DFT energy = -30.252879877534 + One electron energy = -88.192334291748 + Coulomb energy = 41.049968312082 + Exchange-Corr. energy = -6.420170430809 + Nuclear repulsion energy = 23.309656532941 - Numeric. integr. density = 16.000152187407 + Numeric. integr. density = 16.000202928881 - Total iterative time = 19.4s + Total iterative time = 2.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.616259D+00 - MO Center= -3.4D-05, -2.9D-05, -3.8D-05, r^2= 2.5D+00 + Vector 1 Occ=2.000000D+00 E=-1.613700D+00 + MO Center= -1.3D-04, -7.4D-05, -8.8D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.291912 1 Li s 60 0.291891 5 Li s - 89 0.291888 6 Li s 118 0.291890 7 Li s - 2 0.217176 1 Li s 61 0.217161 5 Li s - 90 0.217159 6 Li s 119 0.217160 7 Li s + 1 0.292143 1 Li s 60 0.292080 5 Li s + 89 0.292075 6 Li s 118 0.292092 7 Li s + 2 0.218337 1 Li s 61 0.218289 5 Li s + 90 0.218286 6 Li s 119 0.218299 7 Li s + 6 0.054401 1 Li s 65 0.054382 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.614262D+00 - MO Center= -6.0D-01, -5.7D-01, -6.2D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.612391D+00 + MO Center= -7.0D-01, -5.6D-01, -5.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.507621 1 Li s 2 0.371083 1 Li s - 14 0.229426 1 Li s 60 -0.182406 5 Li s - 118 -0.169777 7 Li s 89 -0.155476 6 Li s + 1 0.505557 1 Li s 2 0.370529 1 Li s + 118 -0.213678 7 Li s 14 0.185933 1 Li s + 119 -0.156608 7 Li s 60 -0.149827 5 Li s + 89 -0.142155 6 Li s 61 -0.109810 5 Li s + 90 -0.104188 6 Li s 131 -0.078612 7 Li s - Vector 3 Occ=2.000000D+00 E=-1.614262D+00 - MO Center= 2.5D-01, 8.3D-01, -1.8D-01, r^2= 1.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.612390D+00 + MO Center= -2.2D-01, 6.6D-01, 4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.454704 5 Li s 118 -0.352571 7 Li s - 61 0.332399 5 Li s 119 -0.257738 7 Li s - 73 0.205287 5 Li s 131 -0.159175 7 Li s + 118 0.459327 7 Li s 119 0.336646 7 Li s + 60 -0.287439 5 Li s 89 -0.219230 6 Li s + 61 -0.210668 5 Li s 131 0.169095 7 Li s + 90 -0.160677 6 Li s 73 -0.105954 5 Li s + 102 -0.080684 6 Li s 127 0.062203 7 Li s - Vector 4 Occ=2.000000D+00 E=-1.614262D+00 - MO Center= 3.5D-01, -2.6D-01, 8.0D-01, r^2= 1.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.612390D+00 + MO Center= 9.2D-01, -9.6D-02, 1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.470132 6 Li s 90 0.343677 6 Li s - 118 -0.323781 7 Li s 119 -0.236691 7 Li s - 102 0.212228 6 Li s + 89 0.435511 6 Li s 60 -0.390983 5 Li s + 90 0.319192 6 Li s 61 -0.286557 5 Li s + 102 0.160520 6 Li s 73 -0.144163 5 Li s + 98 0.058996 6 Li s 69 -0.052989 5 Li s + 112 -0.043540 6 Li dxx 115 -0.043681 6 Li dyy - Vector 5 Occ=2.000000D+00 E=-1.953170D-01 - MO Center= -3.8D-07, -1.9D-07, -7.8D-07, r^2= 3.8D+00 + Vector 5 Occ=2.000000D+00 E=-1.930877D-01 + MO Center= -1.2D-06, -5.2D-07, -1.5D-06, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.178349 1 Li s 65 0.178350 5 Li s - 94 0.178352 6 Li s 123 0.178354 7 Li s + 6 0.167343 1 Li s 65 0.167308 5 Li s + 94 0.167318 6 Li s 123 0.167325 7 Li s + 32 0.124118 2 H s 42 0.124116 3 H s + 52 0.124114 4 H s 149 0.124108 8 H s + 31 0.121351 2 H s 41 0.121351 3 H s - Vector 6 Occ=2.000000D+00 E=-1.442730D-01 - MO Center= -1.5D-01, 1.4D-01, -9.3D-01, r^2= 3.9D+00 + Vector 6 Occ=2.000000D+00 E=-1.389292D-01 + MO Center= -3.8D-01, 4.5D-01, -8.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.350021 6 Li s 102 0.342094 6 Li s - 127 -0.298837 7 Li s 131 -0.291863 7 Li s - 42 0.281162 3 H s 52 -0.240044 4 H s - 41 0.209541 3 H s 51 -0.178896 4 H s + 98 0.405362 6 Li s 42 0.319838 3 H s + 102 0.308120 6 Li s 127 -0.242521 7 Li s + 41 0.228400 3 H s 52 -0.191464 4 H s + 131 -0.184096 7 Li s 40 0.145934 3 H s + 94 -0.143077 6 Li s 51 -0.136732 4 H s - Vector 7 Occ=2.000000D+00 E=-1.442730D-01 - MO Center= -5.1D-01, -7.3D-01, 2.9D-01, r^2= 4.0D+00 + Vector 7 Occ=2.000000D+00 E=-1.389292D-01 + MO Center= -3.2D-01, -8.3D-01, 2.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.374118 5 Li s 73 0.366306 5 Li s - 32 0.300436 2 H s 31 0.223902 2 H s - 127 -0.221967 7 Li s 131 -0.217156 7 Li s - 52 -0.178248 4 H s 98 -0.155174 6 Li s - 102 -0.151807 6 Li s + 69 0.383289 5 Li s 32 0.302217 2 H s + 73 0.294817 5 Li s 127 -0.279572 7 Li s + 52 -0.220731 4 H s 31 0.215805 2 H s + 131 -0.211374 7 Li s 51 -0.157634 4 H s + 30 0.137888 2 H s 65 -0.135224 5 Li s - Vector 8 Occ=2.000000D+00 E=-1.442729D-01 - MO Center= 6.5D-01, 5.8D-01, 6.3D-01, r^2= 3.7D+00 + Vector 8 Occ=2.000000D+00 E=-1.389291D-01 + MO Center= 7.0D-01, 3.8D-01, 6.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.400431 1 Li s 14 0.397545 1 Li s - 149 0.320869 8 H s 148 0.239100 8 H s - 6 -0.156643 1 Li s 147 0.152718 8 H s + 10 0.407710 1 Li s 149 0.322076 8 H s + 14 0.302057 1 Li s 148 0.230022 8 H s + 127 -0.202724 7 Li s 69 -0.169370 5 Li s + 52 -0.160200 4 H s 131 -0.148989 7 Li s + 147 0.146966 8 H s 6 -0.143952 1 Li s - Vector 9 Occ=0.000000D+00 E=-4.128769D-02 - MO Center= 1.1D-04, 1.0D-04, 1.4D-04, r^2= 2.7D+01 + Vector 9 Occ=0.000000D+00 E=-5.200229D-02 + MO Center= 4.8D-04, 2.6D-05, -1.2D-04, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.182245 6 Li s 131 0.181791 7 Li s - 73 0.179822 5 Li s 14 0.163347 1 Li s + 11 0.301886 1 Li px 12 0.301987 1 Li py + 13 0.302049 1 Li pz 70 -0.302619 5 Li px + 71 -0.302449 5 Li py 72 0.302527 5 Li pz + 99 -0.302469 6 Li px 100 0.302305 6 Li py + 101 -0.302255 6 Li pz 128 0.301806 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.149150D-02 - MO Center= 7.0D-01, -5.2D-01, 1.5D+00, r^2= 2.7D+01 + Vector 10 Occ=0.000000D+00 E=-4.427938D-02 + MO Center= 9.7D-01, -1.7D+00, 1.0D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.755838 6 Li s 131 -4.522428 7 Li s - 98 -2.036359 6 Li s 73 -1.945373 5 Li s - 127 1.362488 7 Li s 100 -0.713576 6 Li py - 99 0.661029 6 Li px 104 0.601089 6 Li py - 69 0.585428 5 Li s 101 0.578948 6 Li pz + 98 4.633103 6 Li s 102 -3.583547 6 Li s + 10 -2.506576 1 Li s 14 1.957038 1 Li s + 99 -1.354860 6 Li px 101 -1.334060 6 Li pz + 100 1.219475 6 Li py 127 -1.182109 7 Li s + 69 -0.944727 5 Li s 11 -0.879898 1 Li px - Vector 11 Occ=0.000000D+00 E=-3.149136D-02 - MO Center= 4.1D-01, 1.6D+00, -3.0D-01, r^2= 2.7D+01 + Vector 11 Occ=0.000000D+00 E=-4.427926D-02 + MO Center= 8.9D-01, 9.8D-01, -1.7D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.411620 5 Li s 131 -5.130922 7 Li s - 69 -1.930994 5 Li s 102 -1.582956 6 Li s - 127 1.545599 7 Li s 72 -0.694941 5 Li pz - 70 0.635414 5 Li px 130 -0.598761 7 Li pz - 76 0.589677 5 Li pz 128 0.539362 7 Li px + 69 4.590299 5 Li s 73 -3.539566 5 Li s + 10 -2.642838 1 Li s 14 2.068394 1 Li s + 70 -1.355300 5 Li px 71 -1.322864 5 Li py + 72 1.194603 5 Li pz 127 -1.161677 7 Li s + 11 -0.920289 1 Li px 12 -0.887819 1 Li py - Vector 12 Occ=0.000000D+00 E=-3.149055D-02 - MO Center= -1.1D+00, -1.0D+00, -1.2D+00, r^2= 2.6D+01 + Vector 12 Occ=0.000000D+00 E=-4.427788D-02 + MO Center= -1.9D+00, 7.1D-01, 6.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.279683 1 Li s 73 -2.781962 5 Li s - 131 -2.397000 7 Li s 10 -2.174077 1 Li s - 102 -2.100564 6 Li s 69 0.829698 5 Li s - 127 0.720085 7 Li s 12 -0.706129 1 Li py - 11 -0.696131 1 Li px 13 -0.684590 1 Li pz + 127 4.448341 7 Li s 131 -3.436893 7 Li s + 10 -3.049237 1 Li s 14 2.280885 1 Li s + 130 -1.322294 7 Li pz 129 -1.315534 7 Li py + 128 1.114685 7 Li px 13 -1.009519 1 Li pz + 12 -1.002664 1 Li py 69 -0.738188 5 Li s - Vector 13 Occ=0.000000D+00 E=-1.311584D-02 - MO Center= 9.5D-04, 2.9D-05, 2.6D-03, r^2= 4.0D+01 + Vector 13 Occ=0.000000D+00 E=-2.236042D-02 + MO Center= 1.2D+00, 1.0D+00, 9.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.572097 6 Li pz 134 -0.574723 7 Li pz - 17 0.563358 1 Li pz 76 0.560445 5 Li pz - 74 0.397707 5 Li px 15 -0.391547 1 Li px - 103 0.392851 6 Li px 132 -0.386446 7 Li px - 101 -0.326442 6 Li pz 130 -0.326849 7 Li pz + 10 1.870325 1 Li s 150 -1.633287 8 H s + 14 -1.002321 1 Li s 127 -0.810993 7 Li s + 72 0.716463 5 Li pz 53 0.708539 4 H s + 100 0.708335 6 Li py 128 0.689663 7 Li px + 98 -0.579495 6 Li s 43 0.505848 3 H s - Vector 14 Occ=0.000000D+00 E=-1.311584D-02 - MO Center= 1.1D-03, 1.8D-03, -3.9D-05, r^2= 4.0D+01 + Vector 14 Occ=0.000000D+00 E=-2.235869D-02 + MO Center= 3.2D-01, -5.8D-01, -1.3D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.557531 5 Li py 133 -0.559780 7 Li py - 16 0.551255 1 Li py 104 0.547981 6 Li py - 103 0.434290 6 Li px 74 0.430142 5 Li px - 15 -0.427812 1 Li px 132 -0.424045 7 Li px - 71 -0.318401 5 Li py 129 -0.318671 7 Li py + 127 1.675658 7 Li s 53 -1.461498 4 H s + 98 -1.220200 6 Li s 43 1.059505 3 H s + 131 -0.862070 7 Li s 11 0.693923 1 Li px + 69 -0.649897 5 Li s 71 -0.622836 5 Li py + 101 -0.575554 6 Li pz 33 0.565744 2 H s - Vector 15 Occ=0.000000D+00 E=-1.208137D-02 - MO Center= 1.2D+00, 1.2D+00, 1.3D+00, r^2= 4.2D+01 + Vector 15 Occ=0.000000D+00 E=-2.235803D-02 + MO Center= -1.5D+00, -4.2D-01, 3.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.184372 1 Li s 73 -2.681706 5 Li s - 10 2.351702 1 Li s 131 -2.286459 7 Li s - 102 -2.215684 6 Li s 69 -0.875302 5 Li s - 127 -0.749822 7 Li s 98 -0.723301 6 Li s - 150 -0.726609 8 H s 104 0.608975 6 Li py + 69 1.723842 5 Li s 33 -1.487020 2 H s + 98 -1.333116 6 Li s 43 1.152210 3 H s + 13 0.680672 1 Li pz 129 -0.665590 7 Li py + 73 -0.648729 5 Li s 99 -0.578764 6 Li px + 130 0.558431 7 Li pz 12 -0.543616 1 Li py - Vector 16 Occ=0.000000D+00 E=-1.207807D-02 - MO Center= -9.9D-01, -1.4D+00, 5.3D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.165345D-02 + MO Center= 5.5D-03, 8.6D-04, -3.6D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.303821 5 Li s 131 -3.849143 7 Li s - 102 -2.735433 6 Li s 69 2.144315 5 Li s - 127 -1.310154 7 Li s 98 -0.928660 6 Li s - 17 0.713866 1 Li pz 33 -0.668953 2 H s - 105 0.614727 6 Li pz 134 0.566967 7 Li pz + 132 0.553083 7 Li px 15 0.544127 1 Li px + 74 -0.542563 5 Li px 103 -0.537307 6 Li px + 11 0.374491 1 Li px 70 -0.375339 5 Li px + 128 0.376132 7 Li px 99 -0.373881 6 Li px + 17 -0.279563 1 Li pz 105 0.280894 6 Li pz - Vector 17 Occ=0.000000D+00 E=-1.207769D-02 - MO Center= -2.5D-01, 2.2D-01, -1.9D+00, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-2.165300D-02 + MO Center= 3.9D-04, 1.4D-03, -1.2D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.851009 6 Li s 131 -5.164560 7 Li s - 98 2.000637 6 Li s 127 -1.765276 7 Li s - 16 0.642604 1 Li py 43 -0.624799 3 H s - 73 -0.615755 5 Li s 75 0.615396 5 Li py - 74 -0.607249 5 Li px 15 -0.575423 1 Li px + 75 -0.477039 5 Li py 133 -0.476203 7 Li py + 16 0.472978 1 Li py 105 0.472681 6 Li pz + 104 0.470066 6 Li py 17 -0.466559 1 Li pz + 76 -0.466554 5 Li pz 134 0.468662 7 Li pz + 71 -0.327705 5 Li py 12 0.325984 1 Li py - Vector 18 Occ=0.000000D+00 E= 3.305797D-04 - MO Center= 3.8D-04, 3.6D-04, 4.9D-04, r^2= 5.8D+01 + Vector 18 Occ=0.000000D+00 E=-3.907358D-03 + MO Center= -9.9D-04, -4.9D-04, -3.0D-04, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.491262 7 Li s 73 0.488652 5 Li s - 102 0.489757 6 Li s 14 0.485889 1 Li s - 11 0.311739 1 Li px 12 0.311731 1 Li py - 13 0.311731 1 Li pz 70 -0.312026 5 Li px - 71 -0.312072 5 Li py 72 0.311909 5 Li pz + 33 1.543304 2 H s 43 1.543210 3 H s + 53 1.543039 4 H s 150 1.542984 8 H s + 11 -0.932303 1 Li px 12 -0.931016 1 Li py + 13 -0.930826 1 Li pz 70 0.932425 5 Li px + 71 0.931223 5 Li py 72 -0.933903 5 Li pz - Vector 19 Occ=0.000000D+00 E= 7.949716D-03 - MO Center= -2.0D+00, -2.2D+00, -2.8D+00, r^2= 6.4D+01 + Vector 19 Occ=0.000000D+00 E=-1.341578D-03 + MO Center= -3.8D-01, -2.4D-02, -1.8D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 53.298077 1 Li s 73 -24.127090 5 Li s - 102 -15.900664 6 Li s 131 -13.264771 7 Li s - 15 6.119601 1 Li px 16 6.093486 1 Li py - 17 5.949558 1 Li pz 74 3.480965 5 Li px - 75 3.362480 5 Li py 103 2.795244 6 Li px + 15 4.302805 1 Li px 132 -4.061658 7 Li px + 133 -3.070147 7 Li py 16 -3.029027 1 Li py + 75 2.840111 5 Li py 104 2.799413 6 Li py + 131 1.880858 7 Li s 11 1.703143 1 Li px + 103 1.701346 6 Li px 128 -1.651632 7 Li px - Vector 20 Occ=0.000000D+00 E= 7.955133D-03 - MO Center= -5.8D-01, 3.4D+00, 3.2D-01, r^2= 6.9D+01 + Vector 20 Occ=0.000000D+00 E=-1.340381D-03 + MO Center= 2.6D-01, 1.8D-01, 3.7D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 45.617467 7 Li s 73 -40.256229 5 Li s - 14 -6.642618 1 Li s 132 5.797459 7 Li px - 134 -5.570287 7 Li pz 76 -5.520979 5 Li pz - 74 4.863935 5 Li px 133 -4.193955 7 Li py - 75 3.353508 5 Li py 17 -1.849486 1 Li pz + 134 -4.180803 7 Li pz 105 3.934857 6 Li pz + 103 -3.837900 6 Li px 74 3.805951 5 Li px + 133 2.790521 7 Li py 75 -2.651294 5 Li py + 130 -1.648123 7 Li pz 101 1.592991 6 Li pz + 99 -1.506583 6 Li px 70 1.496623 5 Li px - Vector 21 Occ=0.000000D+00 E= 7.955891D-03 - MO Center= 2.4D+00, -1.4D+00, 2.3D+00, r^2= 6.8D+01 + Vector 21 Occ=0.000000D+00 E=-1.339077D-03 + MO Center= 8.3D-02, -1.6D-01, -3.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 50.569097 6 Li s 73 -24.905393 5 Li s - 131 -23.592135 7 Li s 104 6.571270 6 Li py - 103 -5.342042 6 Li px 105 -5.343070 6 Li pz - 75 3.868245 5 Li py 133 3.753930 7 Li py - 76 -3.321963 5 Li pz 132 -3.194931 7 Li px + 17 4.261382 1 Li pz 76 -4.232510 5 Li pz + 104 3.432920 6 Li py 16 -3.408591 1 Li py + 133 2.178247 7 Li py 75 -2.153339 5 Li py + 103 2.083462 6 Li px 74 -2.068457 5 Li px + 13 1.689875 1 Li pz 72 -1.683264 5 Li pz - Vector 22 Occ=0.000000D+00 E= 8.657498D-03 - MO Center= 3.0D-01, 2.9D-01, 3.1D-01, r^2= 6.5D+01 + Vector 22 Occ=0.000000D+00 E= 3.813838D-03 + MO Center= 1.5D-02, -4.4D-03, -1.9D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -5.266957 5 Li py 133 5.255488 7 Li py - 74 5.223640 5 Li px 103 -5.212470 6 Li px - 105 5.211216 6 Li pz 134 -5.221909 7 Li pz - 129 1.035995 7 Li py 71 -1.030552 5 Li py - 99 -1.023624 6 Li px 70 1.018510 5 Li px + 33 2.724332 2 H s 43 2.725733 3 H s + 53 2.727450 4 H s 150 2.724519 8 H s + 74 1.253956 5 Li px 76 -1.251147 5 Li pz + 70 1.239159 5 Li px 72 -1.238853 5 Li pz + 75 1.240234 5 Li py 11 -1.231901 1 Li px - Vector 23 Occ=0.000000D+00 E= 8.658869D-03 - MO Center= 2.2D-01, -3.3D-01, -4.8D-02, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E= 5.491390D-03 + MO Center= -2.9D+00, -1.6D+00, -1.7D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.199718 1 Li py 104 -6.053715 6 Li py - 17 -4.545687 1 Li pz 76 4.463293 5 Li pz - 103 -3.687918 6 Li px 74 3.650571 5 Li px - 105 -2.706583 6 Li pz 134 2.623915 7 Li pz - 15 -1.620189 1 Li px 132 1.583033 7 Li px + 14 31.798520 1 Li s 131 -17.794797 7 Li s + 73 -7.392901 5 Li s 102 -6.611473 6 Li s + 16 4.140189 1 Li py 17 4.113133 1 Li pz + 15 3.779929 1 Li px 133 2.687681 7 Li py + 134 2.657259 7 Li pz 75 1.601836 5 Li py - Vector 24 Occ=0.000000D+00 E= 8.659099D-03 - MO Center= -3.2D-01, 2.3D-01, -1.5D-02, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E= 5.496877D-03 + MO Center= -4.7D-01, 1.8D+00, 1.5D+00, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.226377 1 Li px 132 -6.047603 7 Li px - 17 -4.491316 1 Li pz 76 4.397755 5 Li pz - 133 -3.631746 7 Li py 75 3.601172 5 Li py - 134 -2.803604 7 Li pz 105 2.710612 6 Li pz - 16 -1.666300 1 Li py 104 1.635083 6 Li py + 131 27.428061 7 Li s 73 -18.680692 5 Li s + 102 -16.322964 6 Li s 14 7.578324 1 Li s + 132 4.026670 7 Li px 134 -3.221352 7 Li pz + 133 -3.139340 7 Li py 74 3.102270 5 Li px + 103 2.853637 6 Li px 76 -2.313752 5 Li pz - Vector 25 Occ=0.000000D+00 E= 1.375460D-02 - MO Center= -1.7D-02, -1.6D-02, -2.1D-02, r^2= 6.9D+01 + Vector 25 Occ=0.000000D+00 E= 5.500598D-03 + MO Center= 3.4D+00, -2.0D-01, 2.1D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.871316 1 Li s 33 -1.653800 2 H s - 43 -1.654195 3 H s 53 -1.654073 4 H s - 150 -1.651127 8 H s 15 1.557642 1 Li px - 17 1.565217 1 Li pz 16 1.555669 1 Li py - 76 1.452803 5 Li pz 104 1.426402 6 Li py + 102 -27.497652 6 Li s 73 26.013090 5 Li s + 104 -3.753400 6 Li py 105 3.756343 6 Li pz + 75 -3.600517 5 Li py 76 3.587428 5 Li pz + 103 2.902927 6 Li px 74 -2.645800 5 Li px + 133 -0.965025 7 Li py 17 0.949509 1 Li pz - Vector 26 Occ=0.000000D+00 E= 1.872313D-02 - MO Center= 1.7D-03, -8.1D-05, 3.1D-03, r^2= 5.2D+01 + Vector 26 Occ=0.000000D+00 E= 1.448023D-02 + MO Center= -1.5D+00, -8.6D-01, 7.9D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 0.971695 7 Li pz 105 0.936415 6 Li pz - 74 -0.882687 5 Li px 17 -0.867327 1 Li pz - 76 -0.850950 5 Li pz 103 -0.849505 6 Li px - 15 0.834900 1 Li px 132 0.782671 7 Li px - 131 -0.589085 7 Li s 72 0.453993 5 Li pz + 73 119.966184 5 Li s 102 -68.653067 6 Li s + 131 -29.771115 7 Li s 14 -21.544134 1 Li s + 76 12.328659 5 Li pz 75 -11.978812 5 Li py + 74 -10.315205 5 Li px 69 9.887675 5 Li s + 105 8.872614 6 Li pz 104 -8.515024 6 Li py - Vector 27 Occ=0.000000D+00 E= 1.872314D-02 - MO Center= 7.5D-04, 2.7D-03, 4.1D-04, r^2= 5.2D+01 + Vector 27 Occ=0.000000D+00 E= 1.456861D-02 + MO Center= 8.0D-01, -7.1D-01, -1.6D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -1.041675 5 Li py 133 -1.046045 7 Li py - 16 0.985883 1 Li py 104 0.954087 6 Li py - 103 0.606541 6 Li px 74 0.560048 5 Li px - 15 -0.553242 1 Li px 132 -0.533396 7 Li px - 100 -0.503868 6 Li py 12 -0.496538 1 Li py + 131 117.838333 7 Li s 102 -71.994035 6 Li s + 14 -28.775037 1 Li s 73 -17.067228 5 Li s + 133 -12.301325 7 Li py 132 11.772382 7 Li px + 134 -9.920894 7 Li pz 127 9.676674 7 Li s + 104 -9.193935 6 Li py 103 8.697041 6 Li px - Vector 28 Occ=0.000000D+00 E= 1.967703D-02 - MO Center= 9.8D-01, 9.6D-01, 1.1D+00, r^2= 7.8D+01 + Vector 28 Occ=0.000000D+00 E= 1.459261D-02 + MO Center= 7.2D-01, 1.6D+00, 7.7D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 143.519894 1 Li s 73 -54.134753 5 Li s - 131 -45.306668 7 Li s 102 -44.092997 6 Li s - 15 13.452630 1 Li px 16 13.499868 1 Li py - 17 13.080769 1 Li pz 75 7.632744 5 Li py - 74 7.581086 5 Li px 10 7.338741 1 Li s + 14 117.468577 1 Li s 102 -72.837155 6 Li s + 73 -25.323012 5 Li s 131 -19.307773 7 Li s + 15 12.150194 1 Li px 17 11.891906 1 Li pz + 16 9.836608 1 Li py 10 9.670432 1 Li s + 103 9.145843 6 Li px 105 8.886917 6 Li pz - Vector 29 Occ=0.000000D+00 E= 1.982486D-02 - MO Center= -8.6D-01, -1.1D+00, 4.2D-01, r^2= 7.8D+01 + Vector 29 Occ=0.000000D+00 E= 1.748076D-02 + MO Center= 3.2D-03, 2.2D-03, 4.1D-04, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 131.605749 5 Li s 131 -76.850747 7 Li s - 102 -61.307555 6 Li s 76 14.257516 5 Li pz - 74 -11.544453 5 Li px 75 -10.911291 5 Li py - 134 10.694493 7 Li pz 105 9.659196 6 Li pz - 132 -7.903712 7 Li px 69 6.615017 5 Li s + 103 -0.989758 6 Li px 74 -0.981155 5 Li px + 15 0.963556 1 Li px 132 0.950992 7 Li px + 128 -0.523572 7 Li px 11 -0.518670 1 Li px + 70 0.518472 5 Li px 99 0.514715 6 Li px + 133 0.509876 7 Li py 75 0.495332 5 Li py - Vector 30 Occ=0.000000D+00 E= 1.984357D-02 - MO Center= -1.5D-01, 1.1D-01, -1.5D+00, r^2= 7.8D+01 + Vector 30 Occ=0.000000D+00 E= 1.748159D-02 + MO Center= 1.4D-04, -3.1D-03, -4.0D-03, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 120.699193 6 Li s 131 -111.003860 7 Li s - 104 12.783207 6 Li py 103 -12.523474 6 Li px - 133 12.184902 7 Li py 132 -11.845327 7 Li px - 73 -8.526417 5 Li s 105 -8.367619 6 Li pz - 134 6.937482 7 Li pz 98 6.049273 6 Li s + 17 -0.854278 1 Li pz 76 -0.857587 5 Li pz + 104 0.854867 6 Li py 16 0.840452 1 Li py + 133 -0.833039 7 Li py 134 0.836392 7 Li pz + 75 -0.827474 5 Li py 105 0.825668 6 Li pz + 101 -0.454208 6 Li pz 12 -0.449893 1 Li py - Vector 31 Occ=0.000000D+00 E= 3.812716D-02 - MO Center= -4.1D-01, -4.0D-01, -4.6D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.192329D-02 + MO Center= 3.9D-01, 1.1D-01, -1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 133.833018 1 Li s 73 -50.133634 5 Li s - 131 -43.016818 7 Li s 102 -40.681930 6 Li s - 10 16.839582 1 Li s 16 13.793555 1 Li py - 15 13.715156 1 Li px 17 13.524353 1 Li pz - 75 6.977510 5 Li py 74 6.910758 5 Li px + 73 110.558918 5 Li s 102 -70.348824 6 Li s + 131 -22.120991 7 Li s 69 19.825412 5 Li s + 14 -18.094735 1 Li s 98 -12.520922 6 Li s + 76 12.315261 5 Li pz 75 -12.143007 5 Li py + 74 -10.883804 5 Li px 104 -8.787859 6 Li py - Vector 32 Occ=0.000000D+00 E= 3.832497D-02 - MO Center= 2.7D-01, 5.3D-01, -2.0D-01, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.202180D-02 + MO Center= -1.7D-01, 1.2D-01, 1.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 123.664465 5 Li s 131 -82.498227 7 Li s - 102 -46.771302 6 Li s 69 15.366617 5 Li s - 76 14.178927 5 Li pz 74 -12.422727 5 Li px - 75 -11.303564 5 Li py 134 10.731304 7 Li pz - 127 -10.286537 7 Li s 132 -9.173547 7 Li px + 131 107.722143 7 Li s 14 -74.003291 1 Li s + 102 -26.290690 6 Li s 127 19.947596 7 Li s + 10 -13.599421 1 Li s 133 -12.525739 7 Li py + 134 -11.836386 7 Li pz 132 10.006371 7 Li px + 16 -9.624587 1 Li py 17 -9.013972 1 Li pz - Vector 33 Occ=0.000000D+00 E= 3.834959D-02 - MO Center= 1.2D-01, -1.6D-01, 6.3D-01, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E= 3.205386D-02 + MO Center= 2.4D-02, -1.4D-01, 3.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 119.990488 6 Li s 131 -97.834548 7 Li s - 73 -19.778196 5 Li s 98 14.879881 6 Li s - 104 13.519867 6 Li py 103 -12.866263 6 Li px - 127 -12.186912 7 Li s 133 11.614619 7 Li py - 132 -11.164304 7 Li px 105 -10.393560 6 Li pz + 102 -88.866446 6 Li s 14 86.952888 1 Li s + 131 36.914675 7 Li s 73 -34.993870 5 Li s + 10 16.283736 1 Li s 98 -16.039798 6 Li s + 103 11.641268 6 Li px 15 11.442123 1 Li px + 105 9.213140 6 Li pz 17 9.048061 1 Li pz - Vector 34 Occ=0.000000D+00 E= 4.207379D-02 - MO Center= -4.4D-03, -8.3D-04, -6.6D-04, r^2= 4.0D+01 + Vector 34 Occ=0.000000D+00 E= 3.289739D-02 + MO Center= -1.5D-02, -7.9D-03, 5.1D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.844620 2 H s 43 2.845109 3 H s - 53 2.841013 4 H s 150 2.834508 8 H s - 127 -2.307006 7 Li s 98 -2.285309 6 Li s - 69 -2.266839 5 Li s 10 -2.195804 1 Li s - 129 1.555619 7 Li py 130 1.556737 7 Li pz + 33 3.269841 2 H s 43 3.249889 3 H s + 53 3.212889 4 H s 150 3.225950 8 H s + 69 -3.094872 5 Li s 98 -3.031994 6 Li s + 10 -2.883603 1 Li s 127 -2.672278 7 Li s + 70 1.453492 5 Li px 99 1.446031 6 Li px - Vector 35 Occ=0.000000D+00 E= 4.242222D-02 - MO Center= 3.0D-01, 3.0D-01, 3.0D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E= 3.417776D-02 + MO Center= 1.3D-01, -6.0D-01, 6.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -6.349392 5 Li py 74 6.311065 5 Li px - 133 6.327939 7 Li py 103 -6.288365 6 Li px - 105 6.277647 6 Li pz 134 -6.298513 7 Li pz - 71 2.873748 5 Li py 129 -2.876965 7 Li py - 70 -2.852544 5 Li px 99 2.854960 6 Li px + 102 30.962342 6 Li s 131 -22.855754 7 Li s + 14 -21.355779 1 Li s 98 -16.794675 6 Li s + 73 13.248249 5 Li s 10 11.927453 1 Li s + 127 11.594415 7 Li s 69 -6.730578 5 Li s + 103 -4.443532 6 Li px 99 3.978273 6 Li px - Vector 36 Occ=0.000000D+00 E= 4.242452D-02 - MO Center= 1.1D-01, -4.1D-01, -8.5D-02, r^2= 6.2D+01 + Vector 36 Occ=0.000000D+00 E= 3.420131D-02 + MO Center= -1.7D+00, -6.6D-02, -8.0D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.659576 1 Li py 104 -7.349913 6 Li py - 17 -5.117261 1 Li pz 76 4.962292 5 Li pz - 103 -4.397962 6 Li px 74 4.294912 5 Li px - 105 -3.551616 6 Li pz 12 -3.420219 1 Li py - 100 3.409829 6 Li py 134 3.398020 7 Li pz + 14 36.545981 1 Li s 131 -32.856590 7 Li s + 127 16.982469 7 Li s 10 -16.870329 1 Li s + 16 4.598991 1 Li py 17 4.532094 1 Li pz + 133 4.325218 7 Li py 134 4.177383 7 Li pz + 12 -3.840149 1 Li py 129 -3.833541 7 Li py - Vector 37 Occ=0.000000D+00 E= 4.242487D-02 - MO Center= -3.7D-01, 1.5D-01, -1.6D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E= 3.420586D-02 + MO Center= 1.5D+00, 6.4D-01, -5.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 7.423966 1 Li px 132 -7.070753 7 Li px - 17 -5.821432 1 Li pz 76 5.619895 5 Li pz - 133 -4.490339 7 Li py 75 4.442609 5 Li py - 11 -3.296338 1 Li px 128 3.302096 7 Li px - 134 -3.216301 7 Li pz 105 3.016557 6 Li pz + 73 36.551518 5 Li s 102 -24.835644 6 Li s + 69 -20.295255 5 Li s 98 13.056010 6 Li s + 131 -7.866458 7 Li s 127 4.700336 7 Li s + 76 4.558947 5 Li pz 72 -4.477249 5 Li pz + 71 4.373782 5 Li py 75 -4.325908 5 Li py - Vector 38 Occ=0.000000D+00 E= 4.335905D-02 - MO Center= -3.1D-01, 3.9D-01, 8.3D-01, r^2= 3.2D+01 + Vector 38 Occ=0.000000D+00 E= 3.599031D-02 + MO Center= 4.3D-02, -1.9D-01, -1.7D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 27.040035 7 Li s 98 -17.760580 6 Li s - 69 -7.202625 5 Li s 128 5.903001 7 Li px - 129 -5.619174 7 Li py 130 -5.147448 7 Li pz - 99 4.209473 6 Li px 100 -4.036348 6 Li py - 53 3.725588 4 H s 101 2.706910 6 Li pz + 16 6.765183 1 Li py 104 -6.665306 6 Li py + 17 -6.576252 1 Li pz 76 6.571659 5 Li pz + 75 4.334625 5 Li py 105 -4.345858 6 Li pz + 134 4.339759 7 Li pz 133 -4.236193 7 Li py + 12 -2.553436 1 Li py 13 2.525906 1 Li pz - Vector 39 Occ=0.000000D+00 E= 4.336216D-02 - MO Center= 8.4D-01, 2.0D-01, -1.4D-01, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.599361D-02 + MO Center= -8.2D-02, 1.3D-02, 1.6D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 24.996916 5 Li s 98 -20.690388 6 Li s - 127 -6.718046 7 Li s 72 5.638428 5 Li pz - 71 -5.195580 5 Li py 101 4.832080 6 Li pz - 70 -4.579067 5 Li px 100 -4.475962 6 Li py - 33 3.441122 2 H s 99 3.447225 6 Li px + 105 7.018643 6 Li pz 134 -6.402071 7 Li pz + 132 -5.946127 7 Li px 15 5.723010 1 Li px + 103 -5.477333 6 Li px 74 5.252285 5 Li px + 76 4.832155 5 Li pz 17 -4.213628 1 Li pz + 73 2.893087 5 Li s 130 2.698532 7 Li pz - Vector 40 Occ=0.000000D+00 E= 4.337162D-02 - MO Center= -5.4D-01, -6.0D-01, -7.1D-01, r^2= 3.2D+01 + Vector 40 Occ=0.000000D+00 E= 3.599666D-02 + MO Center= -1.1D-01, 1.3D-01, 1.2D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.540284 1 Li s 69 -12.270472 5 Li s - 98 -9.190149 6 Li s 127 -7.078773 7 Li s - 11 5.965743 1 Li px 12 5.872704 1 Li py - 13 5.761554 1 Li pz 150 3.943121 8 H s - 70 3.089203 5 Li px 71 2.989689 5 Li py + 75 7.002630 5 Li py 132 -6.261529 7 Li px + 133 -6.277889 7 Li py 15 5.691598 1 Li px + 74 -5.493183 5 Li px 103 4.923441 6 Li px + 104 4.911485 6 Li py 102 4.308196 6 Li s + 131 -4.285358 7 Li s 16 -4.186906 1 Li py - Vector 41 Occ=0.000000D+00 E= 7.213048D-02 - MO Center= -7.7D-06, -5.6D-05, -1.2D-04, r^2= 2.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.721141D-02 + MO Center= 8.7D-04, -5.2D-05, 3.3D-05, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.939738 1 Li pz 72 0.939887 5 Li pz - 101 -0.939953 6 Li pz 130 -0.939883 7 Li pz - 17 -0.667024 1 Li pz 76 -0.666886 5 Li pz - 105 0.665750 6 Li pz 134 0.665888 7 Li pz - 12 -0.655342 1 Li py 71 0.655369 5 Li py + 11 0.913042 1 Li px 70 -0.912155 5 Li px + 99 -0.912316 6 Li px 128 0.913326 7 Li px + 15 -0.678392 1 Li px 74 0.680986 5 Li px + 103 0.680623 6 Li px 132 -0.677414 7 Li px + 7 -0.606644 1 Li px 66 0.607135 5 Li px - Vector 42 Occ=0.000000D+00 E= 7.213048D-02 - MO Center= -8.9D-05, -5.3D-05, 1.0D-05, r^2= 2.8D+01 + Vector 42 Occ=0.000000D+00 E= 6.721178D-02 + MO Center= -5.7D-05, 2.9D-04, -1.9D-04, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.920963 1 Li px 70 -0.920933 5 Li px - 99 -0.921073 6 Li px 128 0.920852 7 Li px - 12 -0.706886 1 Li py 71 0.706872 5 Li py - 100 -0.706880 6 Li py 129 0.707110 7 Li py - 15 -0.653078 1 Li px 74 0.652706 5 Li px + 12 0.793254 1 Li py 71 -0.792830 5 Li py + 100 0.792836 6 Li py 129 -0.792670 7 Li py + 13 -0.787727 1 Li pz 72 -0.787842 5 Li pz + 101 0.788182 6 Li pz 130 0.788380 7 Li pz + 16 -0.589211 1 Li py 133 0.591288 7 Li py - Vector 43 Occ=0.000000D+00 E= 8.718091D-02 - MO Center= -8.7D-02, -8.5D-02, -1.1D-01, r^2= 3.0D+01 + Vector 43 Occ=0.000000D+00 E= 8.014228D-02 + MO Center= -1.1D-01, -5.5D-02, 5.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 91.620523 1 Li s 73 -34.086284 5 Li s - 131 -28.922903 7 Li s 102 -28.519979 6 Li s - 15 8.610055 1 Li px 16 8.624057 1 Li py - 17 8.414599 1 Li pz 150 -7.549115 8 H s - 10 4.914989 1 Li s 74 4.655565 5 Li px + 73 73.521339 5 Li s 102 -47.067286 6 Li s + 131 -15.945090 7 Li s 14 -10.509004 1 Li s + 76 7.685596 5 Li pz 75 -7.479980 5 Li py + 33 -6.487232 2 H s 74 -6.253205 5 Li px + 105 5.811337 6 Li pz 104 -5.588177 6 Li py - Vector 44 Occ=0.000000D+00 E= 8.730173D-02 - MO Center= 1.5D-01, 1.8D-01, -4.4D-02, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 8.020248D-02 + MO Center= 3.2D-03, 4.9D-03, -9.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 86.296751 5 Li s 131 -48.128935 7 Li s - 102 -41.646605 6 Li s 76 9.240154 5 Li pz - 74 -7.580171 5 Li px 75 -7.339484 5 Li py - 134 6.630809 7 Li pz 33 -6.207115 2 H s - 105 6.183560 6 Li pz 132 -4.947866 7 Li px + 102 59.526329 6 Li s 131 -59.683904 7 Li s + 73 22.036144 5 Li s 14 -21.878539 1 Li s + 103 -7.400992 6 Li px 132 -7.433836 7 Li px + 104 5.712970 6 Li py 133 5.701917 7 Li py + 53 5.235875 4 H s 43 -5.198022 3 H s - Vector 45 Occ=0.000000D+00 E= 8.731694D-02 - MO Center= 2.2D-02, -2.4D-02, 2.9D-01, r^2= 3.0D+01 + Vector 45 Occ=0.000000D+00 E= 8.025913D-02 + MO Center= 1.2D-01, 4.8D-02, 4.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 77.904299 6 Li s 131 -73.913982 7 Li s - 104 8.208529 6 Li py 103 -8.100089 6 Li px - 133 7.947804 7 Li py 132 -7.814894 7 Li px - 105 -5.497340 6 Li pz 43 -5.132290 3 H s - 53 5.024348 4 H s 134 4.927962 7 Li pz + 14 73.983891 1 Li s 131 -47.254009 7 Li s + 102 -16.506842 6 Li s 73 -10.222520 5 Li s + 17 7.744332 1 Li pz 16 7.502431 1 Li py + 150 -6.463424 8 H s 15 6.319980 1 Li px + 134 5.838131 7 Li pz 133 5.595126 7 Li py - Vector 46 Occ=0.000000D+00 E= 8.745147D-02 - MO Center= -8.5D-02, -7.6D-02, -1.4D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 8.283199D-02 + MO Center= -7.2D-04, 5.6D-03, 6.9D-04, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 13.173424 3 H s 53 13.130959 4 H s - 33 12.893010 2 H s 150 12.175994 8 H s - 14 9.737360 1 Li s 98 -9.650752 6 Li s - 127 -9.627661 7 Li s 69 -9.465254 5 Li s - 10 -8.981720 1 Li s 102 -5.158914 6 Li s + 33 13.673100 2 H s 43 13.689696 3 H s + 53 13.670836 4 H s 150 13.693044 8 H s + 10 -10.653912 1 Li s 69 -10.616312 5 Li s + 98 -10.631688 6 Li s 127 -10.619882 7 Li s + 11 -3.010393 1 Li px 12 -3.016605 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.003699D-01 - MO Center= 7.8D-02, 6.8D-02, 7.3D-02, r^2= 2.9D+01 + Vector 47 Occ=0.000000D+00 E= 9.393220D-02 + MO Center= 5.3D-03, 1.9D-02, 1.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.145177 1 Li s 10 -31.111645 1 Li s - 131 -17.820350 7 Li s 73 -15.450095 5 Li s - 102 -12.875610 6 Li s 127 11.933147 7 Li s - 69 10.457215 5 Li s 98 8.709217 6 Li s - 150 4.509126 8 H s 12 -4.482351 1 Li py + 14 50.239642 1 Li s 102 -31.819359 6 Li s + 10 -22.709477 1 Li s 73 -22.664548 5 Li s + 98 14.399882 6 Li s 69 10.225784 5 Li s + 15 5.807192 1 Li px 17 4.706359 1 Li pz + 103 4.497181 6 Li px 16 4.331403 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.003972D-01 - MO Center= 1.6D-02, -1.1D-01, -2.2D-02, r^2= 2.9D+01 + Vector 48 Occ=0.000000D+00 E= 9.397079D-02 + MO Center= 1.6D-02, -1.4D-02, -2.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 40.191913 7 Li s 73 -33.735728 5 Li s - 127 -27.249271 7 Li s 69 22.834119 5 Li s - 102 -8.340003 6 Li s 98 5.625643 6 Li s - 128 -4.701966 7 Li px 132 4.401790 7 Li px - 70 -4.346909 5 Li px 130 4.104963 7 Li pz + 131 54.310104 7 Li s 127 -24.561796 7 Li s + 14 -23.258909 1 Li s 102 -22.592395 6 Li s + 10 10.306934 1 Li s 98 10.331133 6 Li s + 73 -8.459137 5 Li s 133 -5.742267 7 Li py + 132 5.141557 7 Li px 134 -5.164261 7 Li pz - Vector 49 Occ=0.000000D+00 E= 1.004027D-01 - MO Center= -9.6D-02, 3.7D-02, -5.3D-02, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 9.399739D-02 + MO Center= -2.5D-02, -7.3D-03, 5.6D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 43.356224 6 Li s 98 -29.419005 6 Li s - 73 -27.259080 5 Li s 69 18.494679 5 Li s - 131 -13.770490 7 Li s 127 9.354656 7 Li s - 100 -4.826186 6 Li py 104 4.571920 6 Li py - 43 4.265869 3 H s 101 4.143653 6 Li pz + 73 49.615328 5 Li s 102 -38.968726 6 Li s + 69 -22.464225 5 Li s 98 17.606558 6 Li s + 131 -9.139071 7 Li s 76 5.501174 5 Li pz + 75 -5.193755 5 Li py 105 4.749686 6 Li pz + 104 -4.430273 6 Li py 127 4.124870 7 Li s - Vector 50 Occ=0.000000D+00 E= 1.076577D-01 - MO Center= -3.3D-05, -2.2D-04, -3.2D-04, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.033917D-01 + MO Center= 1.4D-04, 1.5D-03, 1.3D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.011149 1 Li s 69 4.996179 5 Li s - 98 4.994112 6 Li s 127 4.991247 7 Li s - 33 -3.422639 2 H s 43 -3.422430 3 H s - 53 -3.421954 4 H s 150 -3.424740 8 H s - 6 -1.253740 1 Li s 65 -1.254132 5 Li s + 10 3.026719 1 Li s 69 3.036566 5 Li s + 98 3.030822 6 Li s 127 3.030201 7 Li s + 6 -1.043980 1 Li s 65 -1.043560 5 Li s + 94 -1.044384 6 Li s 123 -1.043642 7 Li s + 133 0.889576 7 Li py 134 0.889817 7 Li pz - Vector 51 Occ=0.000000D+00 E= 1.407166D-01 - MO Center= 3.1D-01, 1.0D-01, 1.1D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.355598D-01 + MO Center= 2.6D-01, 2.3D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 2.783647 5 Li px 99 -2.784089 6 Li px - 74 -2.575760 5 Li px 103 2.574530 6 Li px - 66 -2.474289 5 Li px 95 2.474137 6 Li px - 101 1.886863 6 Li pz 130 -1.885491 7 Li pz - 71 -1.852859 5 Li py 129 1.851857 7 Li py + 70 2.068408 5 Li px 99 -2.070276 6 Li px + 74 -1.994175 5 Li px 103 1.989710 6 Li px + 71 -1.941216 5 Li py 129 1.942191 7 Li py + 75 1.883524 5 Li py 66 -1.869064 5 Li px + 95 1.867742 6 Li px 101 1.871838 6 Li pz - Vector 52 Occ=0.000000D+00 E= 1.407167D-01 - MO Center= 9.6D-03, -1.7D-01, -3.4D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.355602D-01 + MO Center= 6.3D-02, -9.2D-02, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.504057 1 Li py 100 -2.508253 6 Li py - 16 -2.318893 1 Li py 104 2.310140 6 Li py - 8 -2.227650 1 Li py 96 2.224757 6 Li py - 13 -2.051662 1 Li pz 72 2.053418 5 Li pz - 17 1.897567 1 Li pz 76 -1.892319 5 Li pz + 13 2.331803 1 Li pz 72 -2.330447 5 Li pz + 76 2.257808 5 Li pz 17 -2.245378 1 Li pz + 9 -2.105143 1 Li pz 68 2.108127 5 Li pz + 12 -1.676745 1 Li py 100 1.675921 6 Li py + 16 1.622060 1 Li py 104 -1.622264 6 Li py - Vector 53 Occ=0.000000D+00 E= 1.407167D-01 - MO Center= -3.2D-01, 6.9D-02, -7.4D-02, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.355604D-01 + MO Center= -3.2D-01, -1.3D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.827007 1 Li px 128 -2.831608 7 Li px - 15 -2.618256 1 Li px 132 2.607096 7 Li px - 7 -2.514824 1 Li px 124 2.511408 7 Li px - 13 -1.768490 1 Li pz 72 1.770361 5 Li pz - 71 1.694262 5 Li py 129 -1.692726 7 Li py + 11 2.318777 1 Li px 128 -2.316416 7 Li px + 132 2.251340 7 Li px 15 -2.238667 1 Li px + 7 -2.093965 1 Li px 124 2.097735 7 Li px + 12 -1.720709 1 Li py 100 1.719114 6 Li py + 104 -1.669417 6 Li py 16 1.654463 1 Li py - Vector 54 Occ=0.000000D+00 E= 1.516749D-01 - MO Center= -1.1D-01, -1.1D-01, -1.3D-01, r^2= 1.6D+01 + Vector 54 Occ=0.000000D+00 E= 1.466950D-01 + MO Center= 1.1D-03, -1.6D-02, 3.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.364322 1 Li s 73 -10.322673 5 Li s - 10 -8.611506 1 Li s 102 -8.498416 6 Li s - 131 -7.543437 7 Li s 150 -4.489811 8 H s - 69 3.371593 5 Li s 15 2.898276 1 Li px - 16 2.871799 1 Li py 17 2.821638 1 Li pz + 102 23.055002 6 Li s 14 -20.737081 1 Li s + 131 -12.360847 7 Li s 73 10.042831 5 Li s + 98 -5.324123 6 Li s 10 4.788650 1 Li s + 103 -3.071533 6 Li px 43 -2.903001 3 H s + 15 -2.862278 1 Li px 127 2.858302 7 Li s - Vector 55 Occ=0.000000D+00 E= 1.516811D-01 - MO Center= 1.5D-01, 6.0D-02, -3.8D-02, r^2= 1.6D+01 + Vector 55 Occ=0.000000D+00 E= 1.467005D-01 + MO Center= -2.7D-02, 3.4D-03, 5.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.801307 5 Li s 102 -17.522154 6 Li s - 69 -7.756383 5 Li s 131 -7.734787 7 Li s - 98 5.710597 6 Li s 33 -4.045701 2 H s - 43 2.978758 3 H s 76 2.841280 5 Li pz - 75 -2.590871 5 Li py 127 2.520009 7 Li s + 131 26.208669 7 Li s 14 -21.939121 1 Li s + 102 -6.677581 6 Li s 127 -6.056934 7 Li s + 10 5.057685 1 Li s 53 -3.297432 4 H s + 133 -3.219735 7 Li py 134 -2.948819 7 Li pz + 16 -2.836144 1 Li py 150 2.759646 8 H s - Vector 56 Occ=0.000000D+00 E= 1.516824D-01 - MO Center= -4.5D-02, 5.5D-02, 1.7D-01, r^2= 1.6D+01 + Vector 56 Occ=0.000000D+00 E= 1.467026D-01 + MO Center= 2.4D-02, 1.2D-02, -9.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 24.188586 7 Li s 102 -17.950227 6 Li s - 127 -7.880721 7 Li s 98 5.846479 6 Li s - 73 -5.298491 5 Li s 53 -4.110571 4 H s - 43 3.050014 3 H s 132 2.821064 7 Li px - 133 -2.703159 7 Li py 134 -2.356410 7 Li pz + 73 28.382245 5 Li s 102 -18.323183 6 Li s + 131 -8.546361 7 Li s 69 -6.564903 5 Li s + 98 4.240990 6 Li s 33 -3.570306 2 H s + 76 3.367128 5 Li pz 75 -3.155599 5 Li py + 74 -2.857395 5 Li px 105 2.461898 6 Li pz - Vector 57 Occ=0.000000D+00 E= 1.717471D-01 - MO Center= -8.7D-02, -8.3D-02, -9.5D-02, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 1.659915D-01 + MO Center= -2.7D-01, -1.5D-01, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 56.914138 1 Li s 73 -21.803036 5 Li s - 131 -18.487332 7 Li s 102 -16.624024 6 Li s - 10 13.583700 1 Li s 6 -9.803368 1 Li s - 16 5.511353 1 Li py 15 5.448942 1 Li px - 17 5.336196 1 Li pz 69 -5.186981 5 Li s + 14 45.741844 1 Li s 131 -23.005533 7 Li s + 73 -17.333746 5 Li s 10 12.106455 1 Li s + 6 -8.269173 1 Li s 127 -6.069207 7 Li s + 102 -5.402669 6 Li s 8 -5.219823 1 Li py + 16 4.836014 1 Li py 9 -4.644269 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.717778D-01 - MO Center= 4.4D-02, 1.2D-01, -2.9D-02, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.660091D-01 + MO Center= 2.5D-01, 1.9D-01, -9.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 51.489539 5 Li s 131 -38.014459 7 Li s - 102 -16.136396 6 Li s 69 12.243087 5 Li s - 127 -9.032600 7 Li s 65 -8.833594 5 Li s - 123 6.520948 7 Li s 76 5.577863 5 Li pz - 68 -5.326030 5 Li pz 74 -4.950904 5 Li px + 73 43.055244 5 Li s 102 -25.714247 6 Li s + 131 -20.417498 7 Li s 69 11.399998 5 Li s + 65 -7.795353 5 Li s 98 -6.831757 6 Li s + 127 -5.385187 7 Li s 68 -5.314588 5 Li pz + 76 4.842408 5 Li pz 94 4.668617 6 Li s - Vector 59 Occ=0.000000D+00 E= 1.717828D-01 - MO Center= 4.2D-02, -3.3D-02, 1.2D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.660265D-01 + MO Center= 2.2D-02, -3.6D-02, 3.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 52.308458 6 Li s 131 -38.538117 7 Li s - 98 12.427725 6 Li s 73 -11.957614 5 Li s - 127 -9.156280 7 Li s 94 -8.969197 6 Li s - 123 6.607690 7 Li s 104 5.514742 6 Li py - 96 -5.215326 6 Li py 103 -5.178352 6 Li px + 102 38.985056 6 Li s 131 -35.620649 7 Li s + 14 -10.584921 1 Li s 98 10.296792 6 Li s + 127 -9.434749 7 Li s 73 7.220439 5 Li s + 94 -7.039503 6 Li s 123 6.440730 7 Li s + 95 5.013589 6 Li px 124 4.776774 7 Li px - Vector 60 Occ=0.000000D+00 E= 1.753827D-01 - MO Center= 3.3D-05, 3.0D-05, 4.9D-05, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 1.866016D-01 + MO Center= 1.4D-04, 3.8D-05, -9.3D-06, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.658430 2 H s 43 7.658415 3 H s - 53 7.658405 4 H s 150 7.658206 8 H s - 69 -5.461573 5 Li s 98 -5.467627 6 Li s - 127 -5.465726 7 Li s 10 -5.427602 1 Li s - 32 -1.678518 2 H s 42 -1.678745 3 H s + 33 7.097499 2 H s 43 7.097832 3 H s + 53 7.097593 4 H s 150 7.097675 8 H s + 10 -4.832161 1 Li s 69 -4.839475 5 Li s + 98 -4.837662 6 Li s 127 -4.835201 7 Li s + 32 -1.772155 2 H s 42 -1.772368 3 H s - Vector 61 Occ=0.000000D+00 E= 2.618400D-01 - MO Center= 1.0D-05, 5.4D-06, 1.7D-06, r^2= 1.2D+01 + Vector 61 Occ=0.000000D+00 E= 2.545803D-01 + MO Center= -3.3D-05, -2.2D-05, -9.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.226737 2 H s 43 3.226810 3 H s - 53 3.226795 4 H s 150 3.226320 8 H s - 10 -2.190653 1 Li s 69 -2.194140 5 Li s - 98 -2.194529 6 Li s 127 -2.194299 7 Li s - 32 -2.012877 2 H s 42 -2.012892 3 H s + 33 2.805260 2 H s 43 2.805376 3 H s + 53 2.805401 4 H s 150 2.805370 8 H s + 32 -2.020743 2 H s 42 -2.020619 3 H s + 52 -2.020820 4 H s 149 -2.020736 8 H s + 10 -1.961020 1 Li s 69 -1.961832 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.736511D-01 - MO Center= 7.3D-06, 1.4D-05, 6.5D-05, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.697592D-01 + MO Center= -1.3D-04, -1.1D-05, -1.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.890244 1 Li dxy 84 0.890425 5 Li dxy - 113 -0.890393 6 Li dxy 142 -0.890445 7 Li dxy - 9 0.638418 1 Li pz 68 0.638359 5 Li pz - 97 -0.637630 6 Li pz 126 -0.637736 7 Li pz - 26 -0.525483 1 Li dxz 85 0.525548 5 Li dxz + 28 0.867868 1 Li dyz 87 -0.867727 5 Li dyz + 116 -0.867755 6 Li dyz 145 0.867764 7 Li dyz + 7 0.552616 1 Li px 66 -0.554140 5 Li px + 95 -0.554191 6 Li px 124 0.552365 7 Li px + 26 -0.448343 1 Li dxz 85 0.447652 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 2.736511D-01 - MO Center= 5.1D-05, 4.0D-05, 3.0D-08, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.697592D-01 + MO Center= 1.3D-05, -1.6D-05, 6.8D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.817341 1 Li dyz 87 -0.817617 5 Li dyz - 116 -0.817510 6 Li dyz 145 0.817645 7 Li dyz - 26 -0.724497 1 Li dxz 85 0.724769 5 Li dxz - 114 -0.724741 6 Li dxz 143 0.724589 7 Li dxz - 7 0.586066 1 Li px 66 -0.585679 5 Li px + 25 0.759878 1 Li dxy 84 0.759397 5 Li dxy + 113 -0.759706 6 Li dxy 142 -0.759744 7 Li dxy + 26 -0.743143 1 Li dxz 85 0.743348 5 Li dxz + 114 -0.743573 6 Li dxz 143 0.743358 7 Li dxz + 9 0.484999 1 Li pz 68 0.484441 5 Li pz - Vector 64 Occ=0.000000D+00 E= 2.880085D-01 - MO Center= -2.7D-03, 2.7D-03, -5.0D-01, r^2= 9.4D+00 + Vector 64 Occ=0.000000D+00 E= 2.836992D-01 + MO Center= -3.0D-01, 1.9D-01, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.126661 1 Li dzz 88 -1.127014 5 Li dzz - 25 0.604113 1 Li dxy 84 -0.604042 5 Li dxy - 86 0.572973 5 Li dyy 144 -0.572992 7 Li dyy - 9 0.565793 1 Li pz 27 -0.567091 1 Li dyy - 68 -0.567781 5 Li pz 115 0.567120 6 Li dyy + 29 -0.974333 1 Li dzz 88 0.975495 5 Li dzz + 24 0.901974 1 Li dxx 141 -0.899395 7 Li dxx + 86 -0.674131 5 Li dyy 144 0.671260 7 Li dyy + 68 0.495917 5 Li pz 9 -0.490383 1 Li pz + 25 -0.483221 1 Li dxy 84 0.482693 5 Li dxy - Vector 65 Occ=0.000000D+00 E= 2.880086D-01 - MO Center= -3.3D-01, -3.2D-01, 1.5D-01, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 2.836992D-01 + MO Center= -5.1D-02, -4.9D-01, 4.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.977500 1 Li dxx 27 -0.973655 1 Li dyy - 115 0.973591 6 Li dyy 141 -0.977445 7 Li dxx - 117 -0.625342 6 Li dzz 146 0.625267 7 Li dzz - 26 -0.521745 1 Li dxz 28 0.523919 1 Li dyz - 114 0.521853 6 Li dxz 145 -0.524039 7 Li dyz + 27 1.083866 1 Li dyy 115 -1.082220 6 Li dyy + 24 -0.611512 1 Li dxx 141 0.607287 7 Li dxx + 117 0.585826 6 Li dzz 146 -0.585413 7 Li dzz + 8 0.553559 1 Li py 96 -0.545726 6 Li py + 26 0.537094 1 Li dxz 114 -0.537852 6 Li dxz - Vector 66 Occ=0.000000D+00 E= 2.880087D-01 - MO Center= 3.3D-01, 3.2D-01, 3.4D-01, r^2= 9.4D+00 + Vector 66 Occ=0.000000D+00 E= 2.836994D-01 + MO Center= 3.5D-01, 3.1D-01, 3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.937386 6 Li dzz 146 -0.937287 7 Li dzz - 83 0.917545 5 Li dxx 112 -0.917611 6 Li dxx - 86 -0.904116 5 Li dyy 144 0.904199 7 Li dyy - 113 -0.502292 6 Li dxy 142 0.502331 7 Li dxy - 87 -0.491840 5 Li dyz 116 0.491821 6 Li dyz + 83 0.913446 5 Li dxx 112 -0.916785 6 Li dxx + 117 0.889156 6 Li dzz 146 -0.887900 7 Li dzz + 86 -0.857078 5 Li dyy 144 0.853590 7 Li dyy + 95 0.471350 6 Li px 97 -0.458933 6 Li pz + 66 -0.455304 5 Li px 67 0.452847 5 Li py - Vector 67 Occ=0.000000D+00 E= 2.925489D-01 - MO Center= -3.3D-01, -3.1D-01, -3.6D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 2.843310D-01 + MO Center= 9.5D-02, 9.7D-02, -4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.811140 1 Li s 73 -18.283234 5 Li s - 131 -15.064551 7 Li s 6 -13.668413 1 Li s - 102 -13.463477 6 Li s 8 -6.558525 1 Li py - 7 -6.493519 1 Li px 9 -6.360301 1 Li pz - 65 5.339930 5 Li s 123 4.396497 7 Li s + 73 38.704970 5 Li s 14 -30.994921 1 Li s + 65 -10.778282 5 Li s 6 8.622880 1 Li s + 66 6.168352 5 Li px 67 6.131903 5 Li py + 7 5.243284 1 Li px 8 5.207876 1 Li py + 68 -4.962967 5 Li pz 131 -4.289486 7 Li s - Vector 68 Occ=0.000000D+00 E= 2.925851D-01 - MO Center= 1.8D-01, 4.4D-01, -1.1D-01, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.843494D-01 + MO Center= -2.8D-02, -1.6D-01, -5.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 42.303209 5 Li s 131 -30.876125 7 Li s - 102 -13.988886 6 Li s 65 -12.329412 5 Li s - 123 8.999340 7 Li s 68 -6.523053 5 Li pz - 66 5.840754 5 Li px 126 -5.258855 7 Li pz - 67 5.146778 5 Li py 124 4.578277 7 Li px + 14 29.969076 1 Li s 102 -28.236009 6 Li s + 131 -20.803445 7 Li s 73 19.070397 5 Li s + 6 -8.326099 1 Li s 94 7.863828 6 Li s + 123 5.781293 7 Li s 9 -5.719582 1 Li pz + 97 -5.523170 6 Li pz 65 -5.319166 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.925919D-01 - MO Center= 1.5D-01, -1.2D-01, 4.8D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.843652D-01 + MO Center= -6.6D-02, 6.2D-02, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.799618 6 Li s 131 -32.070402 7 Li s - 94 -12.471714 6 Li s 123 9.345416 7 Li s - 73 -9.150585 5 Li s 96 -6.426527 6 Li py - 95 6.114372 6 Li px 125 -5.240142 7 Li py - 97 5.171782 6 Li pz 124 4.928794 7 Li px + 131 37.677099 7 Li s 102 -32.514465 6 Li s + 123 -10.480361 7 Li s 94 9.050032 6 Li s + 125 6.074827 7 Li py 124 -5.992523 7 Li px + 96 5.465482 6 Li py 95 -5.375328 6 Li px + 126 4.717595 7 Li pz 133 -4.018362 7 Li py - Vector 70 Occ=0.000000D+00 E= 3.364560D-01 - MO Center= 5.5D-02, -6.3D-02, -3.5D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.400860D-01 + MO Center= -3.1D-02, -1.6D-02, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 13.872646 7 Li s 98 -11.717646 6 Li s - 52 4.970010 4 H s 42 -4.198337 3 H s - 123 3.641568 7 Li s 53 -3.433913 4 H s - 94 -3.076008 6 Li s 43 2.900608 3 H s - 126 -2.652420 7 Li pz 128 2.576943 7 Li px + 10 11.898360 1 Li s 127 -7.135458 7 Li s + 6 4.269672 1 Li s 14 -3.882808 1 Li s + 149 3.717610 8 H s 150 -3.487535 8 H s + 8 2.932567 1 Li py 9 2.938312 1 Li pz + 7 2.878780 1 Li px 98 -2.627599 6 Li s - Vector 71 Occ=0.000000D+00 E= 3.364599D-01 - MO Center= -2.8D-01, -1.7D-01, 9.0D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.401052D-01 + MO Center= -2.6D-03, 8.5D-03, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 14.412631 5 Li s 98 -9.394591 6 Li s - 127 -6.019249 7 Li s 32 5.163269 2 H s - 65 3.783465 5 Li s 33 -3.567516 2 H s - 42 -3.365384 3 H s 72 2.830568 5 Li pz - 66 -2.667224 5 Li px 67 -2.558503 5 Li py + 127 10.018440 7 Li s 98 -8.167538 6 Li s + 69 -5.134657 5 Li s 123 3.592275 7 Li s + 10 3.279795 1 Li s 131 -3.211067 7 Li s + 52 3.129565 4 H s 53 -2.935482 4 H s + 94 -2.926790 6 Li s 102 2.586583 6 Li s - Vector 72 Occ=0.000000D+00 E= 3.364802D-01 - MO Center= 2.2D-01, 2.3D-01, 2.6D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.401216D-01 + MO Center= 3.5D-02, 7.8D-03, -7.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 15.774671 1 Li s 69 -6.235365 5 Li s - 149 5.648833 8 H s 98 -4.933960 6 Li s - 127 -4.603191 7 Li s 6 4.141469 1 Li s - 150 -3.903802 8 H s 9 2.797395 1 Li pz - 7 2.739400 1 Li px 8 2.750301 1 Li py + 69 11.058612 5 Li s 98 -8.921434 6 Li s + 65 3.962695 5 Li s 73 -3.502747 5 Li s + 32 3.448315 2 H s 33 -3.240436 2 H s + 94 -3.197566 6 Li s 102 2.831407 6 Li s + 42 -2.784778 3 H s 67 -2.729389 5 Li py - Vector 73 Occ=0.000000D+00 E= 3.521928D-01 - MO Center= 3.3D-01, 3.1D-01, 3.4D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.490412D-01 + MO Center= -3.1D-05, 1.5D-04, 1.2D-04, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.076613 6 Li pz 126 -5.076942 7 Li pz - 66 5.040526 5 Li px 95 -5.040249 6 Li px - 67 -4.890898 5 Li py 125 4.890574 7 Li py - 113 -2.785511 6 Li dxy 142 2.785493 7 Li dxy - 87 -2.766305 5 Li dyz 116 2.766271 6 Li dyz + 29 1.045566 1 Li dzz 88 1.046213 5 Li dzz + 117 1.046202 6 Li dzz 146 1.046074 7 Li dzz + 27 -0.618344 1 Li dyy 86 -0.619094 5 Li dyy + 115 -0.618825 6 Li dyy 144 -0.618755 7 Li dyy + 24 -0.427275 1 Li dxx 83 -0.427014 5 Li dxx - Vector 74 Occ=0.000000D+00 E= 3.521941D-01 - MO Center= -8.6D-03, -4.9D-01, 9.3D-03, r^2= 1.5D+01 + Vector 74 Occ=0.000000D+00 E= 3.490412D-01 + MO Center= -2.1D-05, -1.4D-04, 6.2D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 6.127409 1 Li py 96 -6.125260 6 Li py - 26 -3.364573 1 Li dxz 114 3.365324 6 Li dxz - 7 -3.170382 1 Li px 124 3.169036 7 Li px - 66 3.064350 5 Li px 95 -3.065254 6 Li px - 97 -3.072398 6 Li pz 126 3.071961 7 Li pz + 24 0.961081 1 Li dxx 83 0.961191 5 Li dxx + 112 0.961144 6 Li dxx 141 0.961202 7 Li dxx + 27 -0.850584 1 Li dyy 86 -0.850696 5 Li dyy + 115 -0.850781 6 Li dyy 144 -0.850316 7 Li dyy + 7 0.304922 1 Li px 66 -0.305027 5 Li px - Vector 75 Occ=0.000000D+00 E= 3.521943D-01 - MO Center= -3.2D-01, 1.8D-01, -3.5D-01, r^2= 1.5D+01 + Vector 75 Occ=0.000000D+00 E= 3.562441D-01 + MO Center= 3.8D-01, 2.1D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -5.365621 1 Li pz 68 5.363693 5 Li pz - 7 5.241811 1 Li px 124 -5.239326 7 Li px - 67 3.698233 5 Li py 125 -3.697969 7 Li py - 25 2.947377 1 Li dxy 84 -2.947923 5 Li dxy - 28 -2.877660 1 Li dyz 145 2.878884 7 Li dyz + 14 18.442875 1 Li s 131 -10.116922 7 Li s + 149 6.814725 8 H s 73 -4.858767 5 Li s + 52 -3.738576 4 H s 102 -3.467187 6 Li s + 10 3.034228 1 Li s 6 -2.875044 1 Li s + 96 -1.999602 6 Li py 16 1.973765 1 Li py - Vector 76 Occ=0.000000D+00 E= 3.576666D-01 - MO Center= -1.3D-04, 3.0D-07, 2.0D-04, r^2= 9.3D+00 + Vector 76 Occ=0.000000D+00 E= 3.562509D-01 + MO Center= -3.2D-02, -4.2D-01, 4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.072713 1 Li dzz 88 1.074469 5 Li dzz - 117 1.074438 6 Li dzz 146 1.074245 7 Li dzz - 27 -0.787779 1 Li dyy 86 -0.788844 5 Li dyy - 115 -0.788975 6 Li dyy 144 -0.788673 7 Li dyy - 68 0.406676 5 Li pz 97 -0.405613 6 Li pz + 73 15.876287 5 Li s 131 -14.533564 7 Li s + 32 5.862623 2 H s 52 -5.362817 4 H s + 14 -3.405735 1 Li s 69 2.609875 5 Li s + 65 -2.474180 5 Li s 127 -2.388437 7 Li s + 95 2.360375 6 Li px 7 2.338234 1 Li px - Vector 77 Occ=0.000000D+00 E= 3.576666D-01 - MO Center= 1.6D-04, 4.4D-06, -1.6D-04, r^2= 9.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.562532D-01 + MO Center= -3.5D-01, 2.1D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.074129 1 Li dxx 83 1.075490 5 Li dxx - 112 1.075779 6 Li dxx 141 1.075940 7 Li dxx - 27 -0.784042 1 Li dyy 86 -0.784782 5 Li dyy - 115 -0.785219 6 Li dyy 144 -0.785277 7 Li dyy - 124 0.407390 7 Li px 66 -0.404865 5 Li px + 102 18.523379 6 Li s 73 -9.146926 5 Li s + 42 6.836193 3 H s 131 -6.747348 7 Li s + 32 -3.373615 2 H s 98 3.039464 6 Li s + 94 -2.888690 6 Li s 14 -2.629115 1 Li s + 52 -2.493012 4 H s 8 -2.099827 1 Li py - Vector 78 Occ=0.000000D+00 E= 3.628334D-01 - MO Center= -9.4D-04, -9.5D-04, -1.1D-03, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.668735D-01 + MO Center= -5.6D-03, -5.7D-03, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.056021 1 Li s 73 -8.170637 5 Li s - 131 -6.912614 7 Li s 102 -5.972812 6 Li s - 149 5.547019 8 H s 6 -4.607586 1 Li s - 8 -2.512911 1 Li py 7 -2.410753 1 Li px - 9 -2.273898 1 Li pz 32 -2.153057 2 H s + 97 5.683950 6 Li pz 126 -5.691201 7 Li pz + 113 -3.309989 6 Li dxy 142 3.308663 7 Li dxy + 8 -2.967168 1 Li py 96 2.965237 6 Li py + 67 -2.906237 5 Li py 125 2.904365 7 Li py + 7 2.784339 1 Li px 124 -2.778250 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.628455D-01 - MO Center= 4.9D-04, 1.7D-03, -4.1D-04, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.668743D-01 + MO Center= -3.4D-01, 3.3D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.802088 5 Li s 131 -14.628916 7 Li s - 102 -5.193775 6 Li s 32 4.943945 2 H s - 65 -4.111200 5 Li s 52 -3.846826 4 H s - 123 3.198951 7 Li s 68 -2.924625 5 Li pz - 126 -2.752372 7 Li pz 97 -2.355441 6 Li pz + 7 4.958331 1 Li px 124 -4.947857 7 Li px + 67 4.884336 5 Li py 125 -4.897227 7 Li py + 9 -3.073559 1 Li pz 68 3.066504 5 Li pz + 28 -2.884126 1 Li dyz 145 2.886478 7 Li dyz + 85 -2.846711 5 Li dxz 143 2.844221 7 Li dxz - Vector 80 Occ=0.000000D+00 E= 3.628479D-01 - MO Center= 7.1D-04, -6.0D-04, 1.8D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.668773D-01 + MO Center= 3.5D-01, -3.2D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.596692 6 Li s 131 -13.596076 7 Li s - 42 5.151498 3 H s 73 -5.113795 5 Li s - 94 -4.284922 6 Li s 52 -3.574196 4 H s - 123 2.973142 7 Li s 96 -2.837498 6 Li py - 125 -2.587824 7 Li py 95 2.384560 6 Li px + 9 -4.791268 1 Li pz 68 4.780226 5 Li pz + 66 4.656288 5 Li px 95 -4.655363 6 Li px + 8 4.479406 1 Li py 96 -4.469226 6 Li py + 25 2.786883 1 Li dxy 84 -2.789145 5 Li dxy + 87 -2.707496 5 Li dyz 116 2.707928 6 Li dyz - Vector 81 Occ=0.000000D+00 E= 4.435701D-01 - MO Center= -1.8D-06, -5.8D-06, -4.6D-05, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.418736D-01 + MO Center= 1.2D-04, 2.5D-05, 3.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.205828 1 Li s 65 3.205684 5 Li s - 94 3.205440 6 Li s 123 3.205485 7 Li s - 24 -1.438062 1 Li dxx 27 -1.438033 1 Li dyy - 29 -1.438072 1 Li dzz 83 -1.438034 5 Li dxx - 86 -1.438017 5 Li dyy 88 -1.437933 5 Li dzz + 6 3.443235 1 Li s 65 3.443657 5 Li s + 94 3.443721 6 Li s 123 3.443463 7 Li s + 24 -1.553715 1 Li dxx 27 -1.553659 1 Li dyy + 29 -1.553667 1 Li dzz 83 -1.553740 5 Li dxx + 86 -1.553748 5 Li dyy 88 -1.553769 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.741682D-01 - MO Center= -1.1D-02, -5.8D-01, 1.1D-02, r^2= 8.8D+00 + Vector 82 Occ=0.000000D+00 E= 4.770455D-01 + MO Center= 3.6D-01, 3.2D-01, 2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.788460 5 Li s 131 -13.527434 7 Li s - 32 4.554543 2 H s 52 -4.468130 4 H s - 33 -3.499531 2 H s 53 3.433127 4 H s - 65 -1.771099 5 Li s 123 1.737602 7 Li s - 74 -1.576303 5 Li px 76 1.583113 5 Li pz + 14 12.468336 1 Li s 149 5.436374 8 H s + 131 -5.296802 7 Li s 102 -4.615384 6 Li s + 150 -4.002591 8 H s 73 -2.556177 5 Li s + 10 -2.392031 1 Li s 52 -2.308939 4 H s + 6 -2.056430 1 Li s 42 -2.012825 3 H s - Vector 83 Occ=0.000000D+00 E= 4.741684D-01 - MO Center= -1.4D-01, 1.9D-02, -1.6D-01, r^2= 9.1D+00 + Vector 83 Occ=0.000000D+00 E= 4.770494D-01 + MO Center= 6.3D-02, -8.6D-02, -4.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.010546 6 Li s 131 -9.698572 7 Li s - 73 -9.284863 5 Li s 14 6.972875 1 Li s - 42 3.966626 3 H s 52 -3.203603 4 H s - 32 -3.067349 2 H s 43 -3.047733 3 H s - 53 2.461551 4 H s 33 2.356883 2 H s + 131 10.915156 7 Li s 102 -9.299971 6 Li s + 52 4.756967 4 H s 42 -4.052646 3 H s + 53 -3.502673 4 H s 43 2.984076 3 H s + 73 -2.331272 5 Li s 127 -2.097070 7 Li s + 123 -1.800404 7 Li s 98 1.785147 6 Li s - Vector 84 Occ=0.000000D+00 E= 4.741687D-01 - MO Center= 1.5D-01, 5.6D-01, 1.5D-01, r^2= 8.8D+00 + Vector 84 Occ=0.000000D+00 E= 4.770534D-01 + MO Center= -4.2D-01, -2.4D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.198712 1 Li s 102 -11.643461 6 Li s - 149 5.022357 8 H s 42 -3.846557 3 H s - 150 -3.859088 8 H s 43 2.955688 3 H s - 6 -1.952221 1 Li s 73 -1.873515 5 Li s - 15 1.698980 1 Li px 17 1.693520 1 Li pz + 73 12.124768 5 Li s 102 -7.139947 6 Li s + 32 5.278526 2 H s 33 -3.886871 2 H s + 131 -3.387667 7 Li s 42 -3.108223 3 H s + 69 -2.325198 5 Li s 43 2.288834 3 H s + 65 -1.997759 5 Li s 14 -1.597136 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.775524D-01 - MO Center= 1.4D-04, 1.6D-04, 7.9D-05, r^2= 9.1D+00 + Vector 85 Occ=0.000000D+00 E= 4.821314D-01 + MO Center= -6.8D-01, -1.6D-01, -1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.326371 1 Li px 66 -1.326663 5 Li px - 95 -1.326539 6 Li px 124 1.326933 7 Li px - 24 1.150305 1 Li dxx 83 1.150426 5 Li dxx - 112 1.150187 6 Li dxx 141 1.150559 7 Li dxx - 8 -0.980540 1 Li py 67 0.981019 5 Li py + 10 6.518823 1 Li s 127 -5.146858 7 Li s + 14 4.739417 1 Li s 131 -3.762167 7 Li s + 27 -2.400588 1 Li dyy 29 -2.395983 1 Li dzz + 24 -2.283241 1 Li dxx 144 1.926876 7 Li dyy + 146 1.922396 7 Li dzz 141 1.739920 7 Li dxx - Vector 86 Occ=0.000000D+00 E= 4.775524D-01 - MO Center= 5.9D-05, 9.8D-05, 2.0D-04, r^2= 9.1D+00 + Vector 86 Occ=0.000000D+00 E= 4.821369D-01 + MO Center= 1.5D-02, 3.6D-01, -5.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.331987 1 Li pz 68 1.332300 5 Li pz - 97 -1.332110 6 Li pz 126 -1.332193 7 Li pz - 29 1.155268 1 Li dzz 88 1.155149 5 Li dzz - 117 1.154996 6 Li dzz 146 1.155214 7 Li dzz - 8 -0.965349 1 Li py 67 0.965529 5 Li py + 69 5.320213 5 Li s 127 -4.986947 7 Li s + 73 3.890889 5 Li s 131 -3.653327 7 Li s + 10 -3.058085 1 Li s 98 2.724481 6 Li s + 14 -2.248558 1 Li s 83 -2.041486 5 Li dxx + 102 2.011033 6 Li s 141 1.926534 7 Li dxx - Vector 87 Occ=0.000000D+00 E= 4.894456D-01 - MO Center= 3.9D-01, -2.9D-01, 5.5D-01, r^2= 8.2D+00 + Vector 87 Occ=0.000000D+00 E= 4.821406D-01 + MO Center= 6.6D-01, -2.1D-01, 2.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 8.448473 6 Li s 102 5.663184 6 Li s - 127 -4.534860 7 Li s 131 -3.039250 7 Li s - 69 -2.931729 5 Li s 115 -2.753847 6 Li dyy - 112 -2.701375 6 Li dxx 117 -2.658099 6 Li dzz - 96 -2.160904 6 Li py 73 -1.965155 5 Li s + 98 6.683424 6 Li s 102 4.900600 6 Li s + 69 -4.854587 5 Li s 73 -3.568244 5 Li s + 115 -2.455869 6 Li dyy 117 -2.449297 6 Li dzz + 112 -2.350811 6 Li dxx 86 1.825104 5 Li dyy + 88 1.818661 5 Li dzz 83 1.625955 5 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.894466D-01 - MO Center= 4.8D-02, 6.6D-01, -3.8D-02, r^2= 8.3D+00 + Vector 88 Occ=0.000000D+00 E= 4.860931D-01 + MO Center= -2.3D-04, -9.4D-05, -6.7D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.295529 5 Li s 127 -6.838931 7 Li s - 73 4.888711 5 Li s 131 -4.583828 7 Li s - 88 -2.417362 5 Li dzz 83 -2.371952 5 Li dxx - 146 2.279483 7 Li dzz 141 2.234094 7 Li dxx - 86 -2.216228 5 Li dyy 68 -2.089190 5 Li pz + 7 1.201557 1 Li px 66 -1.200304 5 Li px + 95 -1.200296 6 Li px 124 1.201372 7 Li px + 24 1.030985 1 Li dxx 83 1.030305 5 Li dxx + 112 1.030217 6 Li dxx 141 1.030772 7 Li dxx + 8 -0.665862 1 Li py 67 0.665461 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.894485D-01 - MO Center= -4.4D-01, -3.7D-01, -5.1D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 4.860932D-01 + MO Center= -9.0D-05, -7.6D-05, -1.5D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.651057 1 Li s 14 5.798879 1 Li s - 69 -3.784424 5 Li s 127 -2.966135 7 Li s - 27 -2.794929 1 Li dyy 24 -2.766103 1 Li dxx - 29 -2.743885 1 Li dzz 73 -2.539634 5 Li s - 8 -2.075019 1 Li py 131 -1.985528 7 Li s + 9 -1.077729 1 Li pz 68 -1.077751 5 Li pz + 97 1.077718 6 Li pz 126 1.077439 7 Li pz + 8 1.002479 1 Li py 67 -1.002189 5 Li py + 96 1.002212 6 Li py 125 -1.002439 7 Li py + 29 -0.924711 1 Li dzz 88 -0.925050 5 Li dzz - Vector 90 Occ=0.000000D+00 E= 5.090238D-01 - MO Center= 2.9D-06, -1.2D-06, 1.5D-05, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 5.178640D-01 + MO Center= 2.2D-05, 3.4D-05, 2.9D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.039796 2 H s 43 7.039696 3 H s - 53 7.039729 4 H s 150 7.039880 8 H s - 10 -5.021549 1 Li s 69 -5.021588 5 Li s - 98 -5.021345 6 Li s 127 -5.021376 7 Li s - 32 -3.388613 2 H s 42 -3.388573 3 H s + 33 7.060047 2 H s 43 7.060044 3 H s + 53 7.059765 4 H s 150 7.059954 8 H s + 10 -4.883046 1 Li s 69 -4.885267 5 Li s + 98 -4.884465 6 Li s 127 -4.883113 7 Li s + 32 -3.556638 2 H s 42 -3.556716 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.259266D-01 + MO Center= -3.2D-01, -1.4D-01, 1.7D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.570095 1 Li px 124 -2.567715 7 Li px + 28 -2.406102 1 Li dyz 145 2.405736 7 Li dyz + 97 2.011844 6 Li pz 126 -2.014117 7 Li pz + 113 -1.884446 6 Li dxy 142 1.884843 7 Li dxy + 8 -1.801620 1 Li py 96 1.800128 6 Li py + + Vector 92 Occ=0.000000D+00 E= 5.259274D-01 + MO Center= 1.2D-02, 3.1D-01, 2.2D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 2.627678 5 Li py 125 -2.629166 7 Li py + 85 -2.461036 5 Li dxz 143 2.461310 7 Li dxz + 97 -1.735127 6 Li pz 126 1.735118 7 Li pz + 113 1.625113 6 Li dxy 142 -1.625110 7 Li dxy + 9 -1.602021 1 Li pz 68 1.601785 5 Li pz + + Vector 93 Occ=0.000000D+00 E= 5.259284D-01 + MO Center= 3.1D-01, -1.7D-01, -1.9D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.513872 5 Li px 95 -2.514762 6 Li px + 87 -2.354051 5 Li dyz 116 2.354126 6 Li dyz + 9 -2.065800 1 Li pz 68 2.064049 5 Li pz + 25 1.933723 1 Li dxy 84 -1.933408 5 Li dxy + 8 1.917784 1 Li py 96 -1.915678 6 Li py + + Vector 94 Occ=0.000000D+00 E= 5.864742D-01 + MO Center= 9.9D-03, 9.7D-03, 6.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.718617 1 Li s 65 -4.842527 5 Li s + 8 2.852992 1 Li py 7 2.808419 1 Li px + 67 2.688669 5 Li py 66 2.644317 5 Li px + 125 1.881369 7 Li py 95 1.811480 6 Li px + 96 1.717053 6 Li py 124 1.647404 7 Li px + + Vector 95 Occ=0.000000D+00 E= 5.864832D-01 + MO Center= 5.4D-03, -2.5D-02, -1.1D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.638403 7 Li s 65 4.292771 5 Li s + 126 3.317388 7 Li pz 68 3.252785 5 Li pz + 6 3.049381 1 Li s 9 3.021814 1 Li pz + 97 2.957144 6 Li pz 94 -2.703865 6 Li s + 117 -1.527004 6 Li dzz 29 1.518127 1 Li dzz + + Vector 96 Occ=0.000000D+00 E= 5.864928D-01 + MO Center= -1.6D-02, 1.5D-02, -5.9D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.913478 6 Li s 123 -4.543750 7 Li s + 96 2.864356 6 Li py 95 -2.831632 6 Li px + 125 2.608792 7 Li py 124 -2.577610 7 Li px + 67 1.899962 5 Li py 7 -1.849943 1 Li px + 8 1.644349 1 Li py 66 -1.595948 5 Li px + + Vector 97 Occ=0.000000D+00 E= 6.697438D-01 + MO Center= -1.4D-01, -1.2D-01, -4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.608357 1 Li s 73 -20.951222 5 Li s + 7 -5.952664 1 Li px 8 -5.961203 1 Li py + 9 -5.910462 1 Li pz 131 -5.343770 7 Li s + 6 -5.036642 1 Li s 66 -4.382734 5 Li px + 67 -4.390446 5 Li py 68 4.299262 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 6.697542D-01 + MO Center= -1.3D-02, 2.8D-01, 4.6D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -23.142869 7 Li s 73 22.507470 5 Li s + 14 11.414769 1 Li s 102 -10.779375 6 Li s + 126 -4.859128 7 Li pz 124 4.798675 7 Li px + 125 -4.768801 7 Li py 68 -4.741352 5 Li pz + 66 4.682252 5 Li px 67 4.648586 5 Li py + + Vector 99 Occ=0.000000D+00 E= 6.697665D-01 + MO Center= 1.5D-01, -1.5D-01, 4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 29.060157 6 Li s 131 -20.105168 7 Li s + 95 6.060784 6 Li px 96 -6.059888 6 Li py + 97 6.018245 6 Li pz 94 -5.128625 6 Li s + 14 -4.612480 1 Li s 73 -4.342530 5 Li s + 124 4.209915 7 Li px 125 -4.209598 7 Li py + + Vector 100 Occ=0.000000D+00 E= 8.909379D-01 + MO Center= 6.6D-02, 1.3D-02, -5.6D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.566316 1 Li px 124 -1.570029 7 Li px + 24 1.018770 1 Li dxx 141 -1.023335 7 Li dxx + 8 -0.944384 1 Li py 96 0.947808 6 Li py + 97 0.897436 6 Li pz 126 -0.894070 7 Li pz + 67 0.686930 5 Li py 125 -0.683519 7 Li py + + Vector 101 Occ=0.000000D+00 E= 8.909381D-01 + MO Center= 4.3D-04, -5.0D-03, 1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.264072 1 Li pz 68 -1.262920 5 Li pz + 67 -1.146166 5 Li py 125 1.145615 7 Li py + 8 -1.072994 1 Li py 96 1.072325 6 Li py + 97 0.955104 6 Li pz 126 -0.953819 7 Li pz + 29 0.823341 1 Li dzz 88 -0.822367 5 Li dzz + + Vector 102 Occ=0.000000D+00 E= 8.909383D-01 + MO Center= -5.3D-02, -4.1D-03, -9.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.584948 5 Li px 95 -1.581731 6 Li px + 83 -1.033063 5 Li dxx 112 1.029595 6 Li dxx + 97 0.894961 6 Li pz 126 -0.891523 7 Li pz + 67 -0.857372 5 Li py 125 0.854085 7 Li py + 9 -0.720587 1 Li pz 68 0.724074 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.916866D-01 + MO Center= 2.2D-01, 5.9D-02, 5.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.715496 1 Li s 127 -4.437766 7 Li s + 149 4.081396 8 H s 14 3.533655 1 Li s + 52 -3.168894 4 H s 131 -2.753613 7 Li s + 13 1.162326 1 Li pz 12 1.129244 1 Li py + 130 1.033404 7 Li pz 129 0.998960 7 Li py + + Vector 104 Occ=0.000000D+00 E= 8.916912D-01 + MO Center= -2.3D-02, 4.2D-02, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.129682 6 Li s 127 -4.270574 7 Li s + 42 3.662289 3 H s 102 3.191924 6 Li s + 52 -3.049019 4 H s 131 -2.652653 7 Li s + 10 -2.469680 1 Li s 149 -1.763212 8 H s + 69 1.611035 5 Li s 14 -1.538060 1 Li s + + Vector 105 Occ=0.000000D+00 E= 8.916960D-01 + MO Center= -2.1D-01, -1.1D-01, 1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.092071 5 Li s 32 4.349041 2 H s + 73 3.792430 5 Li s 98 -3.605814 6 Li s + 42 -2.574243 3 H s 102 -2.242801 6 Li s + 127 -1.412250 7 Li s 72 1.175651 5 Li pz + 71 -1.137814 5 Li py 10 -1.073641 1 Li s + + Vector 106 Occ=0.000000D+00 E= 9.076609D-01 + MO Center= 2.0D-05, 1.5D-05, 1.6D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.217947 1 Li s 65 3.217759 5 Li s + 94 3.217645 6 Li s 123 3.217769 7 Li s + 24 -1.348282 1 Li dxx 27 -1.348230 1 Li dyy + 29 -1.348286 1 Li dzz 83 -1.348276 5 Li dxx + 86 -1.348299 5 Li dyy 88 -1.348355 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.817613D-01 + MO Center= -1.3D-05, -2.2D-06, -4.2D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.786598 1 Li dzz 88 0.786587 5 Li dzz + 117 0.786540 6 Li dzz 146 0.786611 7 Li dzz + 27 -0.713461 1 Li dyy 86 -0.713418 5 Li dyy + 115 -0.713458 6 Li dyy 144 -0.713458 7 Li dyy + 9 0.587513 1 Li pz 68 0.587511 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.817613D-01 + MO Center= 2.9D-07, 3.7D-07, -7.6D-07, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.866073 1 Li dxx 83 0.865998 5 Li dxx + 112 0.866060 6 Li dxx 141 0.866046 7 Li dxx + 7 0.646904 1 Li px 66 -0.646660 5 Li px + 95 -0.646842 6 Li px 124 0.646867 7 Li px + 27 -0.496377 1 Li dyy 86 -0.496366 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.049286D+00 + MO Center= 2.6D-02, 8.5D-03, 7.9D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.995765 8 H s 14 1.672556 1 Li s + 52 -1.455233 4 H s 150 -1.443088 8 H s + 6 1.399343 1 Li s 131 -1.220697 7 Li s + 53 1.052292 4 H s 123 -1.020401 7 Li s + 10 -0.767970 1 Li s 57 0.608925 4 H px + + Vector 110 Occ=0.000000D+00 E= 1.049287D+00 + MO Center= 1.3D-04, -3.9D-04, -1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.579140 4 H s 42 1.560327 3 H s + 131 -1.327308 7 Li s 102 1.311258 6 Li s + 53 1.141834 4 H s 43 -1.128328 3 H s + 123 -1.107103 7 Li s 94 1.093894 6 Li s + 32 0.823943 2 H s 149 -0.805082 8 H s + + Vector 111 Occ=0.000000D+00 E= 1.049287D+00 + MO Center= -2.6D-02, -8.2D-03, 8.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.992549 2 H s 73 1.676230 5 Li s + 42 -1.464756 3 H s 33 -1.440820 2 H s + 65 1.396885 5 Li s 102 -1.233109 6 Li s + 43 1.059161 3 H s 94 -1.026760 6 Li s + 69 -0.766081 5 Li s 47 -0.608974 3 H px + + Vector 112 Occ=0.000000D+00 E= 1.067877D+00 + MO Center= 2.4D-06, 5.2D-06, 2.7D-06, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.714407 1 Li dxy 78 0.714409 5 Li dxy + 107 -0.714408 6 Li dxy 136 -0.714408 7 Li dxy + 20 -0.564594 1 Li dxz 79 0.564607 5 Li dxz + 108 -0.564600 6 Li dxz 137 0.564606 7 Li dxz + 25 -0.453228 1 Li dxy 84 -0.453234 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.067877D+00 + MO Center= 8.8D-06, 1.2D-06, 5.7D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.738430 1 Li dyz 81 -0.738441 5 Li dyz + 110 -0.738441 6 Li dyz 139 0.738434 7 Li dyz + 20 -0.498953 1 Li dxz 79 0.498957 5 Li dxz + 108 -0.498954 6 Li dxz 137 0.498953 7 Li dxz + 28 -0.468487 1 Li dyz 87 0.468482 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.173024D+00 + MO Center= -5.0D-02, 3.5D-02, 3.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 5.793010 7 Li s 14 -2.786996 1 Li s + 102 -1.584844 6 Li s 73 -1.421173 5 Li s + 127 -1.335699 7 Li s 125 1.305507 7 Li py + 126 1.304469 7 Li pz 124 -1.296911 7 Li px + 143 1.281817 7 Li dxz 142 1.267176 7 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.173024D+00 + MO Center= -1.2D-02, -4.2D-02, -2.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.149328 1 Li s 102 -3.434692 6 Li s + 73 -2.600581 5 Li s 28 -1.335530 1 Li dyz + 10 -1.186934 1 Li s 7 -1.173606 1 Li px + 8 -1.146443 1 Li py 9 -1.151687 1 Li pz + 116 -1.074232 6 Li dyz 25 -1.017686 1 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.173024D+00 + MO Center= 6.2D-02, 7.3D-03, -7.7D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.048778 5 Li s 102 -4.472010 6 Li s + 85 1.216868 5 Li dxz 84 -1.195979 5 Li dxy + 69 -1.167356 5 Li s 67 1.146434 5 Li py + 68 -1.145001 5 Li pz 114 1.128471 6 Li dxz + 66 1.119423 5 Li px 113 -1.107551 6 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.264823D+00 + MO Center= 2.1D-05, 1.1D-05, 1.0D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.325898 1 Li s 65 4.326802 5 Li s + 94 4.326804 6 Li s 123 4.326464 7 Li s + 33 2.349908 2 H s 43 2.349886 3 H s + 53 2.349854 4 H s 150 2.349758 8 H s + 32 -1.810597 2 H s 42 -1.810572 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.322600D+00 + MO Center= 2.7D-01, 4.5D-01, -3.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.930359 5 Li s 73 -6.126419 5 Li s + 123 -5.586065 7 Li s 6 -3.388461 1 Li s + 69 3.303271 5 Li s 131 3.133450 7 Li s + 86 -2.422470 5 Li dyy 88 -2.343499 5 Li dzz + 83 -2.292460 5 Li dxx 94 -1.955606 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.322601D+00 + MO Center= 2.6D-01, -2.8D-01, 4.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.860785 6 Li s 102 -6.084537 6 Li s + 123 -5.976968 7 Li s 131 3.350538 7 Li s + 98 3.282291 6 Li s 6 -2.879513 1 Li s + 117 -2.422369 6 Li dzz 115 -2.311134 6 Li dyy + 112 -2.279956 6 Li dxx 65 -2.004215 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.322602D+00 + MO Center= -5.2D-01, -1.6D-01, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.232157 1 Li s 123 -7.587432 7 Li s + 14 -5.741924 1 Li s 131 4.253731 7 Li s + 10 3.091674 1 Li s 24 -2.351780 1 Li dxx + 127 -2.292961 7 Li s 27 -2.139059 1 Li dyy + 29 -2.115896 1 Li dzz 141 1.909103 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.329967D+00 + MO Center= 1.1D-01, 1.2D-01, 2.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.529122 6 Li pz 126 -1.528945 7 Li pz + 67 -1.137750 5 Li py 125 1.137641 7 Li py + 66 1.101417 5 Li px 95 -1.100803 6 Li px + 113 -1.092817 6 Li dxy 142 1.092855 7 Li dxy + 85 0.813462 5 Li dxz 143 -0.813484 7 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.329967D+00 + MO Center= -2.3D-01, 2.4D-02, -1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.538686 1 Li px 124 -1.537973 7 Li px + 28 -1.100277 1 Li dyz 145 1.100310 7 Li dyz + 67 1.058599 5 Li py 125 -1.059767 7 Li py + 8 -0.946161 1 Li py 96 0.944994 6 Li py + 22 0.800576 1 Li dyz 139 -0.800593 7 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.329968D+00 + MO Center= 1.2D-01, -1.5D-01, -2.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.496386 1 Li pz 68 -1.494923 5 Li pz + 8 -1.230748 1 Li py 96 1.229672 6 Li py + 66 -1.078379 5 Li px 95 1.077850 6 Li px + 25 -1.069749 1 Li dxy 84 1.069849 5 Li dxy + 26 0.879736 1 Li dxz 114 -0.879809 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.332093D+00 + MO Center= -3.8D-06, 2.1D-05, -2.4D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.505417 1 Li dxx 77 0.505480 5 Li dxx + 106 0.505420 6 Li dxx 135 0.505324 7 Li dxx + 37 -0.380072 2 H px 47 -0.380086 3 H px + 57 0.380097 4 H px 154 0.380108 8 H px + 21 -0.350945 1 Li dyy 80 -0.350885 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.332094D+00 + MO Center= 5.0D-05, -7.2D-06, -2.3D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.494386 1 Li dzz 82 0.494368 5 Li dzz + 111 0.494518 6 Li dzz 140 0.494399 7 Li dzz + 21 -0.381009 1 Li dyy 80 -0.381053 5 Li dyy + 109 -0.380887 6 Li dyy 138 -0.380964 7 Li dyy + 39 0.371830 2 H pz 49 -0.371807 3 H pz + + Vector 126 Occ=0.000000D+00 E= 1.412299D+00 + MO Center= -3.7D-01, -1.1D-01, 9.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.924181 1 Li dyz 145 0.924187 7 Li dyz + 7 0.858235 1 Li px 124 -0.858038 7 Li px + 22 0.621728 1 Li dyz 139 -0.621733 7 Li dyz + 18 -0.613763 1 Li dxx 26 0.613946 1 Li dxz + 114 -0.613968 6 Li dxz 135 0.613673 7 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.412300D+00 + MO Center= 4.5D-02, -9.7D-02, -2.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.876365 1 Li dxy 84 0.876387 5 Li dxy + 9 0.813893 1 Li pz 68 -0.813653 5 Li pz + 26 0.691946 1 Li dxz 114 -0.691956 6 Li dxz + 8 -0.642593 1 Li py 96 0.642454 6 Li py + 19 0.589571 1 Li dxy 78 -0.589578 5 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.412300D+00 + MO Center= 3.3D-01, 2.1D-01, 1.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.865439 5 Li dyz 116 0.865460 6 Li dyz + 66 0.803802 5 Li px 95 -0.803747 6 Li px + 85 0.708979 5 Li dxz 143 -0.708969 7 Li dxz + 113 -0.683809 6 Li dxy 142 0.683813 7 Li dxy + 67 -0.658272 5 Li py 125 0.658417 7 Li py + + Vector 129 Occ=0.000000D+00 E= 1.504555D+00 + MO Center= 5.6D-01, 1.7D-01, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.690111 1 Li s 131 -6.195499 7 Li s + 6 4.959442 1 Li s 123 -3.536811 7 Li s + 73 -2.053541 5 Li s 24 -1.854691 1 Li dxx + 29 -1.730320 1 Li dzz 27 -1.681857 1 Li dyy + 150 -1.658529 8 H s 141 1.451144 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.504556D+00 + MO Center= -1.3D-01, -5.4D-01, 1.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.482702 5 Li s 131 -6.329461 7 Li s + 65 4.841739 5 Li s 123 -3.611570 7 Li s + 14 -2.488281 1 Li s 86 -1.819214 5 Li dyy + 88 -1.703811 5 Li dzz 33 -1.619253 2 H s + 83 -1.619011 5 Li dxx 144 1.470060 7 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.504558D+00 + MO Center= -4.3D-01, 3.7D-01, -4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.406000 6 Li s 94 5.366447 6 Li s + 73 -3.543683 5 Li s 131 -3.212775 7 Li s + 14 -2.649543 1 Li s 65 -2.021943 5 Li s + 112 -1.912092 6 Li dxx 117 -1.902082 6 Li dzz + 115 -1.885178 6 Li dyy 123 -1.832733 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.537350D+00 + MO Center= -1.1D-05, -3.8D-06, -5.8D-06, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.087515 1 Li s 65 14.086508 5 Li s + 94 14.086696 6 Li s 123 14.086541 7 Li s + 24 -4.688205 1 Li dxx 27 -4.688128 1 Li dyy + 29 -4.688128 1 Li dzz 83 -4.687875 5 Li dxx + 86 -4.687901 5 Li dyy 88 -4.687907 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.669891D+00 + MO Center= -1.4D-04, 2.6D-05, -4.6D-05, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.534435 1 Li s 65 5.529252 5 Li s + 94 5.526252 6 Li s 123 5.532114 7 Li s + 24 -1.873562 1 Li dxx 27 -1.873507 1 Li dyy + 29 -1.873518 1 Li dzz 83 -1.871317 5 Li dxx + 86 -1.871361 5 Li dyy 88 -1.871368 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.698636D+00 + MO Center= -8.4D-01, -3.6D-01, -4.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.209794 1 Li s 14 14.518954 1 Li s + 123 -10.266278 7 Li s 131 -9.195125 7 Li s + 27 -7.661367 1 Li dyy 29 -7.651856 1 Li dzz + 24 -7.605151 1 Li dxx 144 4.888240 7 Li dyy + 146 4.878739 7 Li dzz 141 4.748203 7 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.698656D+00 + MO Center= 1.1D-03, 7.2D-01, -2.2D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.112332 5 Li s 123 -13.084503 7 Li s + 73 11.743849 5 Li s 131 -11.726861 7 Li s + 83 -6.243658 5 Li dxx 141 6.231063 7 Li dxx + 88 -6.177790 5 Li dzz 146 6.165247 7 Li dzz + 86 -6.118467 5 Li dyy 144 6.105569 7 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.698676D+00 + MO Center= 8.4D-01, -3.6D-01, 4.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.219987 6 Li s 102 14.538122 6 Li s + 65 -10.237505 5 Li s 73 -9.176352 5 Li s + 115 -7.666961 6 Li dyy 117 -7.657492 6 Li dzz + 112 -7.611098 6 Li dxx 86 4.875463 5 Li dyy + 88 4.866029 5 Li dzz 83 4.735179 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.633332D+00 + MO Center= -1.3D-05, -5.2D-06, -4.5D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.312451 2 H s 43 2.312449 3 H s + 53 2.312435 4 H s 150 2.312413 8 H s + 10 -1.655449 1 Li s 69 -1.655637 5 Li s + 98 -1.655602 6 Li s 127 -1.655554 7 Li s + 6 1.556454 1 Li s 65 1.556396 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.726931D+00 + MO Center= -8.9D-01, -4.0D-01, 3.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.691268 5 Li s 102 -5.696639 6 Li s + 31 -2.204934 2 H s 131 -2.010465 7 Li s + 32 1.878054 2 H s 33 -1.638638 2 H s + 41 1.445214 3 H s 30 1.358164 2 H s + 69 1.245734 5 Li s 42 -1.230964 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.726933D+00 + MO Center= 1.2D-01, -2.0D-01, -8.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.888769 7 Li s 102 -6.622163 6 Li s + 73 -2.388513 5 Li s 51 -2.000911 4 H s + 52 1.704276 4 H s 41 1.679622 3 H s + 53 -1.487074 4 H s 42 -1.430612 3 H s + 43 1.248264 3 H s 50 1.232490 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.726935D+00 + MO Center= 7.7D-01, 6.0D-01, 5.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.087242 1 Li s 131 -4.303090 7 Li s + 102 -2.910456 6 Li s 148 -2.304633 8 H s + 149 1.962952 8 H s 73 -1.873697 5 Li s + 150 -1.712819 8 H s 147 1.419569 8 H s + 10 1.302297 1 Li s 51 1.091306 4 H s + + Vector 141 Occ=0.000000D+00 E= 4.139527D+00 + MO Center= -4.2D-01, -3.2D-01, -3.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.663657 5 Li px 95 -0.663636 6 Li px + 67 -0.585583 5 Li py 125 0.585590 7 Li py + 34 0.574600 2 H px 44 -0.574620 3 H px + 97 0.559575 6 Li pz 126 -0.559571 7 Li pz + 35 -0.507029 2 H py 55 0.507064 4 H py + + Vector 142 Occ=0.000000D+00 E= 4.139527D+00 + MO Center= -1.1D-01, 2.4D-01, 3.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.672167 1 Li pz 68 -0.672146 5 Li pz + 8 -0.602655 1 Li py 96 0.602649 6 Li py + 36 -0.581995 2 H pz 153 0.582008 8 H pz + 45 0.521815 3 H py 152 -0.521828 8 H py + 39 0.450811 2 H pz 156 -0.450821 8 H pz + + Vector 143 Occ=0.000000D+00 E= 4.139527D+00 + MO Center= 5.3D-01, 7.5D-02, -7.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.742627 1 Li px 124 -0.742623 7 Li px + 54 -0.643017 4 H px 151 0.643055 8 H px + 57 0.498077 4 H px 154 -0.498107 8 H px + 8 -0.427792 1 Li py 96 0.427784 6 Li py + 97 0.419100 6 Li pz 126 -0.419105 7 Li pz + + Vector 144 Occ=0.000000D+00 E= 4.150850D+00 + MO Center= -3.8D-01, -1.8D-01, -1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.776378 1 Li s 10 1.768148 1 Li s + 131 -1.734913 7 Li s 6 -1.177745 1 Li s + 127 -1.104640 7 Li s 149 0.873722 8 H s + 123 0.735829 7 Li s 102 -0.600606 6 Li s + 36 0.574417 2 H pz 45 0.553290 3 H py + + Vector 145 Occ=0.000000D+00 E= 4.150850D+00 + MO Center= 2.9D-03, -6.1D-03, 3.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.259215 6 Li s 131 -2.232398 7 Li s + 98 1.438211 6 Li s 127 -1.421367 7 Li s + 94 -0.957967 6 Li s 123 0.946737 7 Li s + 14 -0.785719 1 Li s 73 0.758902 5 Li s + 42 0.710656 3 H s 52 -0.702338 4 H s + + Vector 146 Occ=0.000000D+00 E= 4.150851D+00 + MO Center= 3.8D-01, 1.9D-01, -1.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.773235 5 Li s 69 1.765487 5 Li s + 102 -1.730816 6 Li s 65 -1.175935 5 Li s + 98 -1.102004 6 Li s 32 0.872354 2 H s + 94 0.734011 6 Li s 131 -0.682158 7 Li s + 153 0.584154 8 H pz 42 -0.544527 3 H s + + Vector 147 Occ=0.000000D+00 E= 4.221244D+00 + MO Center= 1.1D-05, 2.3D-06, -1.1D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.535234 2 H px 44 0.535243 3 H px + 54 -0.535239 4 H px 151 -0.535242 8 H px + 37 -0.457970 2 H px 47 -0.457978 3 H px + 57 0.457974 4 H px 154 0.457976 8 H px + 7 0.348268 1 Li px 66 -0.348254 5 Li px + + Vector 148 Occ=0.000000D+00 E= 4.221244D+00 + MO Center= -7.0D-06, 6.4D-07, 1.4D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.485657 2 H pz 46 -0.485654 3 H pz + 56 -0.485652 4 H pz 153 0.485653 8 H pz + 35 0.441409 2 H py 45 -0.441411 3 H py + 55 0.441406 4 H py 152 -0.441407 8 H py + 39 -0.415549 2 H pz 49 0.415547 3 H pz + + Vector 149 Occ=0.000000D+00 E= 4.237846D+00 + MO Center= 4.8D-01, -5.1D-01, -7.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.994754 4 H s 123 1.438627 7 Li s + 42 -0.994987 3 H s 53 -0.913355 4 H s + 94 -0.717588 6 Li s 56 -0.655518 4 H pz + 55 -0.619122 4 H py 126 -0.618511 7 Li pz + 54 0.611578 4 H px 59 0.597284 4 H pz + + Vector 150 Occ=0.000000D+00 E= 4.237846D+00 + MO Center= -7.6D-01, 1.6D-01, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.704096 3 H s 32 -1.468305 2 H s + 94 1.228978 6 Li s 65 -1.058918 5 Li s + 43 -0.780291 3 H s 33 0.672323 2 H s + 44 -0.610158 3 H px 95 -0.593932 6 Li px + 34 0.561354 2 H px 66 0.558275 5 Li px + + Vector 151 Occ=0.000000D+00 E= 4.237846D+00 + MO Center= 2.9D-01, 3.5D-01, 8.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.894484 8 H s 6 1.366358 1 Li s + 32 -1.284692 2 H s 65 -0.926491 5 Li s + 150 -0.867423 8 H s 153 0.650131 8 H pz + 9 0.623452 1 Li pz 33 0.588260 2 H s + 156 -0.588509 8 H pz 152 0.583167 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.278906D+00 + MO Center= 1.6D-05, 9.3D-06, 7.1D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.266433 2 H s 43 1.266431 3 H s + 53 1.266431 4 H s 150 1.266434 8 H s + 32 -1.123796 2 H s 42 -1.123797 3 H s + 52 -1.123801 4 H s 149 -1.123818 8 H s + 6 1.065892 1 Li s 65 1.065913 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.498626D+00 + MO Center= -6.5D-01, -5.1D-01, -5.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.016027 1 Li s 14 -2.547988 1 Li s + 1 -1.443818 1 Li s 2 1.442927 1 Li s + 123 -1.238854 7 Li s 10 -1.061417 1 Li s + 131 1.046468 7 Li s 65 -1.014905 5 Li s + 73 0.857493 5 Li s 94 -0.762233 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.498627D+00 + MO Center= 3.8D-01, 7.6D-01, -2.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.818425 5 Li s 73 -2.380197 5 Li s + 123 -1.862623 7 Li s 131 1.573625 7 Li s + 60 -1.349252 5 Li s 61 1.348427 5 Li s + 69 -0.991855 5 Li s 94 -0.909324 6 Li s + 118 0.891675 7 Li s 119 -0.891131 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.498627D+00 + MO Center= 2.7D-01, -2.5D-01, 8.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.788116 6 Li s 102 -2.354881 6 Li s + 123 -2.043874 7 Li s 131 1.726527 7 Li s + 89 -1.334736 6 Li s 90 1.333921 6 Li s + 98 -0.981189 6 Li s 118 0.978447 7 Li s + 119 -0.977850 7 Li s 127 0.719328 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.620038D+00 + MO Center= -7.7D-06, -6.4D-06, -1.5D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.767830 1 Li s 60 0.767817 5 Li s + 89 0.767821 6 Li s 118 0.767823 7 Li s + 6 -0.713377 1 Li s 65 -0.713334 5 Li s + 94 -0.713356 6 Li s 123 -0.713352 7 Li s + 2 -0.700477 1 Li s 61 -0.700464 5 Li s center of mass -------------- - x = 0.00000000 y = 0.00000004 z = -0.00000002 + x = 0.00000004 y = 0.00000002 z = -0.00000001 moments of inertia (a.u.) ------------------ - 193.308382534594 0.000030333116 0.000025769080 - 0.000030333116 193.308380978843 0.000026065494 - 0.000025769080 0.000026065494 193.308381511228 + 205.931428336944 -0.000063922764 -0.000102164374 + -0.000063922764 205.931414816857 -0.000180112381 + -0.000102164374 -0.000180112381 205.931411114248 Multipole analysis of the density --------------------------------- @@ -5683,18 +10356,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000002 -0.000001 -0.000001 -0.000000 - 1 0 1 0 -0.000001 -0.000001 -0.000001 0.000000 - 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000000 + 1 1 0 0 0.000001 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 -0.000000 - 2 2 0 0 -17.010935 -33.848250 -33.848250 50.685565 - 2 1 1 0 0.000026 0.000021 0.000021 -0.000017 - 2 1 0 1 0.000021 0.000018 0.000018 -0.000015 - 2 0 2 0 -17.010934 -33.848249 -33.848249 50.685564 - 2 0 1 1 0.000022 0.000019 0.000019 -0.000016 - 2 0 0 2 -17.010932 -33.848247 -33.848247 50.685562 + 2 2 0 0 -16.750117 -34.913258 -34.913258 53.076400 + 2 1 1 0 0.000003 -0.000012 -0.000012 0.000028 + 2 1 0 1 -0.000005 -0.000024 -0.000024 0.000043 + 2 0 2 0 -16.750082 -34.913242 -34.913242 53.076402 + 2 0 1 1 -0.000020 -0.000048 -0.000048 0.000076 + 2 0 0 2 -16.750080 -34.913241 -34.913241 53.076402 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 23.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -5710,28 +10444,359 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.689255 -1.689255 -1.689255 0.007257 0.007257 0.007257 - 2 h -2.027472 -2.027472 2.027472 -0.001204 -0.001204 0.001204 - 3 h -2.027472 2.027472 -2.027471 -0.001204 0.001204 -0.001204 - 4 h 2.027472 -2.027472 -2.027471 0.001204 -0.001204 -0.001204 - 5 li 1.689255 1.689255 -1.689256 -0.007257 -0.007257 0.007257 - 6 li 1.689255 -1.689256 1.689255 -0.007257 0.007257 -0.007257 - 7 li -1.689256 1.689255 1.689255 0.007257 -0.007257 -0.007257 - 8 h 2.027471 2.027471 2.027470 0.001204 0.001204 0.001204 + 1 li -1.760090 -1.760091 -1.760092 0.003118 0.003118 0.003118 + 2 h -1.993831 -1.993831 1.993831 0.000113 0.000113 -0.000113 + 3 h -1.993831 1.993831 -1.993830 0.000113 -0.000113 0.000113 + 4 h 1.993831 -1.993831 -1.993830 -0.000113 0.000113 0.000113 + 5 li 1.760089 1.760088 -1.760086 -0.003119 -0.003119 0.003119 + 6 li 1.760089 -1.760087 1.760088 -0.003118 0.003119 -0.003119 + 7 li -1.760087 1.760090 1.760090 0.003119 -0.003118 -0.003118 + 8 h 1.993831 1.993830 1.993830 -0.000113 -0.000113 -0.000113 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.69 | + | CPU | 0.00 | 0.57 | ---------------------------------------- - | WALL | 0.01 | 6.69 | + | WALL | 0.00 | 0.57 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -30.24820422 -5.2D-03 0.00726 0.00520 0.10280 0.14187 146.6 - +@ 2 -30.25287988 -1.1D-02 0.00113 0.00022 0.12295 0.14811 19.7 + ok + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.99418 -0.00077 + 2 Stretch 1 3 1.99418 -0.00077 + 3 Stretch 1 4 1.99418 -0.00077 + 4 Stretch 1 5 2.63440 -0.00113 + 5 Stretch 1 6 2.63440 -0.00113 + 6 Stretch 1 7 2.63440 -0.00113 + 7 Stretch 2 6 1.99418 -0.00077 + 8 Stretch 2 7 1.99418 -0.00077 + 9 Stretch 3 5 1.99418 -0.00077 + 10 Stretch 3 7 1.99418 -0.00077 + 11 Stretch 4 5 1.99418 -0.00077 + 12 Stretch 4 6 1.99418 -0.00077 + 13 Stretch 5 6 2.63439 -0.00113 + 14 Stretch 5 7 2.63439 -0.00113 + 15 Stretch 5 8 1.99417 -0.00077 + 16 Stretch 6 7 2.63439 -0.00113 + 17 Stretch 6 8 1.99417 -0.00077 + 18 Stretch 7 8 1.99417 -0.00077 + 19 Bend 1 2 6 82.67942 -0.00008 + 20 Bend 1 2 7 82.67946 -0.00008 + 21 Bend 1 3 5 82.67941 -0.00008 + 22 Bend 1 3 7 82.67948 -0.00008 + 23 Bend 1 4 5 82.67944 -0.00008 + 24 Bend 1 4 6 82.67946 -0.00008 + 25 Bend 1 5 3 48.66031 0.00004 + 26 Bend 1 5 4 48.66030 0.00004 + 27 Bend 1 5 6 60.00006 0.00000 + 28 Bend 1 5 7 60.00008 0.00000 + 29 Bend 1 5 8 95.03243 0.00005 + 30 Bend 1 6 2 48.66031 0.00004 + 31 Bend 1 6 4 48.66028 0.00004 + 32 Bend 1 6 5 60.00004 0.00000 + 33 Bend 1 6 7 60.00007 0.00000 + 34 Bend 1 6 8 95.03240 0.00005 + 35 Bend 1 7 2 48.66028 0.00004 + 36 Bend 1 7 3 48.66027 0.00004 + 37 Bend 1 7 5 60.00001 -0.00000 + 38 Bend 1 7 6 60.00002 0.00000 + 39 Bend 1 7 8 95.03234 0.00005 + 40 Bend 2 1 3 96.87624 0.00007 + 41 Bend 2 1 4 96.87626 0.00007 + 42 Bend 2 1 5 95.03223 0.00005 + 43 Bend 2 1 6 48.66027 0.00004 + 44 Bend 2 1 7 48.66025 0.00004 + 45 Bend 2 6 4 96.87633 0.00007 + 46 Bend 2 6 5 95.03237 0.00005 + 47 Bend 2 6 7 48.66033 0.00004 + 48 Bend 2 6 8 96.87636 0.00007 + 49 Bend 2 7 3 96.87629 0.00007 + 50 Bend 2 7 5 95.03233 0.00005 + 51 Bend 2 7 6 48.66033 0.00004 + 52 Bend 2 7 8 96.87634 0.00007 + 53 Bend 3 1 4 96.87627 0.00007 + 54 Bend 3 1 5 48.66028 0.00004 + 55 Bend 3 1 6 95.03223 0.00005 + 56 Bend 3 1 7 48.66025 0.00004 + 57 Bend 3 5 4 96.87634 0.00007 + 58 Bend 3 5 6 95.03239 0.00005 + 59 Bend 3 5 7 48.66034 0.00004 + 60 Bend 3 5 8 96.87638 0.00007 + 61 Bend 3 7 5 48.66033 0.00004 + 62 Bend 3 7 6 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constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -5764,9 +10829,9 @@ 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 -------------- @@ -5791,7 +10856,7 @@ 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. @@ -5803,959 +10868,1636 @@ 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: 145.0 - Time prior to 1st pass: 145.0 + Time after variat. SCF: 20.3 + Time prior to 1st pass: 20.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000154380842 + Grid integrated density: 16.000204107011 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2488750469 -5.39D+01 6.32D-04 1.45D-04 148.2 - Grid integrated density: 16.000154177508 + d= 0,ls=0.0,diis 1 -30.2532402829 -5.32D+01 9.70D-04 8.96D-04 20.6 + Grid integrated density: 16.000203540207 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2488840043 -8.96D-06 8.63D-04 5.99D-05 151.4 - Grid integrated density: 16.000155057893 + d= 0,ls=0.0,diis 2 -30.2532437221 -3.44D-06 1.85D-03 4.23D-04 20.9 + Grid integrated density: 16.000206370866 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2489021405 -1.81D-05 2.03D-04 1.08D-05 154.6 - Grid integrated density: 16.000154704823 + d= 0,ls=0.0,diis 3 -30.2534017145 -1.58D-04 6.28D-04 7.24D-05 21.2 + Grid integrated density: 16.000205239766 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2489059833 -3.84D-06 1.06D-05 3.19D-07 157.7 - Grid integrated density: 16.000154769205 + d= 0,ls=0.0,diis 4 -30.2534218701 -2.02D-05 6.90D-05 2.26D-06 21.5 + Grid integrated density: 16.000205481599 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2489060272 -4.39D-08 1.06D-05 7.88D-09 160.9 - Grid integrated density: 16.000154759708 + d= 0,ls=0.0,diis 5 -30.2534221907 -3.21D-07 1.65D-05 4.50D-08 21.8 + Grid integrated density: 16.000205447705 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2489060292 -1.95D-09 9.56D-07 4.12D-10 164.1 + d= 0,ls=0.0,diis 6 -30.2534222018 -1.11D-08 5.21D-06 2.88D-09 22.1 - Total DFT energy = -30.248906029153 - One electron energy = -88.899553232951 - Coulomb energy = 41.381409858489 - Exchange-Corr. energy = -6.426978689222 - Nuclear repulsion energy = 23.696216034531 + Total DFT energy = -30.253422201829 + One electron energy = -87.541494017931 + Coulomb energy = 40.708651132485 + Exchange-Corr. energy = -6.408962645884 + Nuclear repulsion energy = 22.988383329501 - Numeric. integr. density = 16.000154759708 + Numeric. integr. density = 16.000205447705 - Total iterative time = 19.1s + Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.616801D+00 - MO Center= -3.3D-05, -2.8D-05, -4.1D-05, r^2= 2.6D+00 + Vector 1 Occ=2.000000D+00 E=-1.616365D+00 + MO Center= -3.2D-05, -3.2D-05, -4.4D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.291962 1 Li s 60 0.291942 5 Li s - 89 0.291938 6 Li s 118 0.291940 7 Li s - 2 0.217318 1 Li s 61 0.217304 5 Li s - 90 0.217301 6 Li s 119 0.217302 7 Li s + 1 0.292249 1 Li s 60 0.292229 5 Li s + 89 0.292226 6 Li s 118 0.292225 7 Li s + 2 0.218397 1 Li s 61 0.218382 5 Li s + 90 0.218379 6 Li s 119 0.218379 7 Li s + 6 0.053846 1 Li s 65 0.053832 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.614923D+00 - MO Center= -5.9D-01, -5.7D-01, -6.4D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.615234D+00 + MO Center= -6.4D-01, -6.1D-01, -6.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.507323 1 Li s 2 0.371051 1 Li s - 14 0.222736 1 Li s 60 -0.190106 5 Li s - 118 -0.166140 7 Li s 89 -0.151115 6 Li s + 1 0.507774 1 Li s 2 0.372611 1 Li s + 14 0.174662 1 Li s 60 -0.174930 5 Li s + 118 -0.173829 7 Li s 89 -0.159053 6 Li s + 61 -0.128366 5 Li s 119 -0.127559 7 Li s + 90 -0.116716 6 Li s 10 0.064739 1 Li s - Vector 3 Occ=2.000000D+00 E=-1.614923D+00 - MO Center= 3.2D-01, 7.9D-01, -2.1D-01, r^2= 1.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.615234D+00 + MO Center= 2.0D-01, 9.1D-01, -1.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.459528 5 Li s 61 0.336095 5 Li s - 118 -0.333427 7 Li s 119 -0.243865 7 Li s - 73 0.201549 5 Li s + 60 0.448339 5 Li s 118 -0.369133 7 Li s + 61 0.328998 5 Li s 119 -0.270876 7 Li s + 73 0.154585 5 Li s 131 -0.127126 7 Li s + 89 -0.081706 6 Li s 90 -0.059956 6 Li s + 69 0.057205 5 Li s 127 -0.047077 7 Li s - Vector 4 Occ=2.000000D+00 E=-1.614923D+00 - MO Center= 2.7D-01, -2.2D-01, 8.4D-01, r^2= 1.7D+00 + Vector 4 Occ=2.000000D+00 E=-1.615234D+00 + MO Center= 4.4D-01, -3.0D-01, 8.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.462497 6 Li s 118 -0.345245 7 Li s - 90 0.338267 6 Li s 119 -0.252509 7 Li s - 102 0.202820 6 Li s 131 -0.151407 7 Li s + 89 0.475386 6 Li s 90 0.348846 6 Li s + 118 -0.302473 7 Li s 119 -0.221959 7 Li s + 102 0.163830 6 Li s 60 -0.162344 5 Li s + 61 -0.119130 5 Li s 131 -0.104131 7 Li s + 98 0.060643 6 Li s 73 -0.056016 5 Li s - Vector 5 Occ=2.000000D+00 E=-1.947665D-01 - MO Center= -4.2D-07, -1.6D-07, -7.5D-07, r^2= 3.8D+00 + Vector 5 Occ=2.000000D+00 E=-1.914515D-01 + MO Center= 1.9D-06, 9.2D-07, 2.4D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.175867 1 Li s 65 0.175867 5 Li s - 94 0.175869 6 Li s 123 0.175870 7 Li s + 6 0.164218 1 Li s 65 0.164183 5 Li s + 94 0.164197 6 Li s 123 0.164203 7 Li s + 32 0.123889 2 H s 42 0.123887 3 H s + 52 0.123886 4 H s 149 0.123882 8 H s + 31 0.120369 2 H s 41 0.120370 3 H s - Vector 6 Occ=2.000000D+00 E=-1.438088D-01 - MO Center= -2.3D-01, 2.1D-01, -9.1D-01, r^2= 3.9D+00 + Vector 6 Occ=2.000000D+00 E=-1.383930D-01 + MO Center= 7.0D-01, 5.9D-01, 5.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.351005 6 Li s 102 0.329337 6 Li s - 42 0.289657 3 H s 127 -0.274560 7 Li s - 131 -0.257332 7 Li s 52 -0.226577 4 H s - 41 0.215512 3 H s 51 -0.168578 4 H s + 10 0.400266 1 Li s 149 0.331064 8 H s + 14 0.272366 1 Li s 148 0.235756 8 H s + 127 -0.165610 7 Li s 147 0.150795 8 H s + 6 -0.148840 1 Li s 52 -0.137046 4 H s + 98 -0.123302 6 Li s 69 -0.111416 5 Li s - Vector 7 Occ=2.000000D+00 E=-1.438088D-01 - MO Center= -4.2D-01, -7.9D-01, 2.7D-01, r^2= 4.0D+00 + Vector 7 Occ=2.000000D+00 E=-1.383929D-01 + MO Center= 2.0D-01, -3.5D-01, -7.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.360458 5 Li s 73 0.339050 5 Li s - 32 0.297345 2 H s 127 -0.235902 7 Li s - 31 0.221227 2 H s 131 -0.221603 7 Li s - 52 -0.194608 4 H s + 127 0.359930 7 Li s 52 0.297557 4 H s + 98 -0.259418 6 Li s 131 0.250873 7 Li s + 42 -0.214403 3 H s 51 0.211883 4 H s + 102 -0.181003 6 Li s 41 -0.152663 3 H s + 50 0.135527 4 H s 123 -0.133886 7 Li s - Vector 8 Occ=2.000000D+00 E=-1.438087D-01 - MO Center= 6.6D-01, 5.8D-01, 6.4D-01, r^2= 3.7D+00 + Vector 8 Occ=2.000000D+00 E=-1.383928D-01 + MO Center= -9.0D-01, -2.5D-01, 2.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.389556 1 Li s 14 0.371437 1 Li s - 149 0.320700 8 H s 148 0.238577 8 H s - 6 -0.155330 1 Li s 147 0.152396 8 H s + 69 0.363179 5 Li s 32 0.299888 2 H s + 98 -0.281641 6 Li s 73 0.257368 5 Li s + 42 -0.232595 3 H s 31 0.213521 2 H s + 102 -0.199575 6 Li s 41 -0.165612 3 H s + 30 0.136578 2 H s 65 -0.134959 5 Li s - Vector 9 Occ=0.000000D+00 E=-4.123278D-02 - MO Center= 1.0D-04, 9.4D-05, 1.4D-04, r^2= 2.7D+01 + Vector 9 Occ=0.000000D+00 E=-5.211931D-02 + MO Center= 2.9D-04, 7.3D-05, -1.7D-04, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.183544 6 Li s 131 0.183018 7 Li s - 73 0.180247 5 Li s 14 0.164986 1 Li s + 11 0.312345 1 Li px 12 0.312436 1 Li py + 13 0.312496 1 Li pz 70 -0.312939 5 Li px + 71 -0.312792 5 Li py 72 0.312843 5 Li pz + 99 -0.312801 6 Li px 100 0.312681 6 Li py + 101 -0.312613 6 Li pz 128 0.312273 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.155985D-02 - MO Center= 6.3D-01, -5.0D-01, 1.5D+00, r^2= 2.7D+01 + Vector 10 Occ=0.000000D+00 E=-4.469507D-02 + MO Center= 4.8D-01, 4.3D-01, -2.0D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.660315 6 Li s 131 -4.627450 7 Li s - 98 -1.991821 6 Li s 73 -1.702153 5 Li s - 127 1.383329 7 Li s 100 -0.703584 6 Li py - 99 0.660326 6 Li px 104 0.594011 6 Li py - 101 0.567577 6 Li pz 103 -0.547408 6 Li px + 69 4.163373 5 Li s 10 -3.299800 1 Li s + 73 -3.214017 5 Li s 14 2.543036 1 Li s + 71 -1.293125 5 Li py 70 -1.257696 5 Li px + 12 -1.096028 1 Li py 11 -1.060624 1 Li px + 72 1.025166 5 Li pz 13 -0.677180 1 Li pz - Vector 11 Occ=0.000000D+00 E=-3.155967D-02 - MO Center= 4.6D-01, 1.5D+00, -3.1D-01, r^2= 2.7D+01 + Vector 11 Occ=0.000000D+00 E=-4.469472D-02 + MO Center= 6.7D-01, -1.5D+00, 3.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.368375 5 Li s 131 -4.982158 7 Li s - 69 -1.902518 5 Li s 102 -1.820205 6 Li s - 127 1.488792 7 Li s 72 -0.695755 5 Li pz - 70 0.624833 5 Li px 76 0.593165 5 Li pz - 130 -0.591182 7 Li pz 98 0.541494 6 Li s + 98 4.017410 6 Li s 102 -3.085471 6 Li s + 10 -3.010626 1 Li s 14 2.305796 1 Li s + 69 -1.723213 5 Li s 73 1.355312 5 Li s + 101 -1.329498 6 Li pz 99 -1.116840 6 Li px + 13 -1.099636 1 Li pz 100 1.004325 6 Li py - Vector 12 Occ=0.000000D+00 E=-3.155892D-02 - MO Center= -1.1D+00, -1.0D+00, -1.2D+00, r^2= 2.6D+01 + Vector 12 Occ=0.000000D+00 E=-4.469394D-02 + MO Center= -1.2D+00, 1.1D+00, 1.6D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.207842 1 Li s 73 -2.883066 5 Li s - 131 -2.324965 7 Li s 10 -2.136347 1 Li s - 102 -1.999658 6 Li s 69 0.853490 5 Li s - 12 -0.703790 1 Li py 11 -0.692969 1 Li px - 127 0.693037 7 Li s 13 -0.676013 1 Li pz + 127 4.578275 7 Li s 131 -3.498937 7 Li s + 98 -2.224947 6 Li s 102 1.734999 6 Li s + 129 -1.349152 7 Li py 128 1.333415 7 Li px + 10 -1.265060 1 Li s 130 -1.249865 7 Li pz + 69 -1.087209 5 Li s 14 0.919787 1 Li s - Vector 13 Occ=0.000000D+00 E=-1.318285D-02 - MO Center= 7.9D-04, 7.7D-05, 2.7D-03, r^2= 4.0D+01 + Vector 13 Occ=0.000000D+00 E=-2.262054D-02 + MO Center= 1.3D+00, 9.4D-01, 9.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.575431 6 Li pz 134 -0.577576 7 Li pz - 17 0.566297 1 Li pz 76 0.563632 5 Li pz - 74 0.376970 5 Li px 15 -0.371495 1 Li px - 103 0.371970 6 Li px 132 -0.366545 7 Li px - 101 -0.326566 6 Li pz 130 -0.326901 7 Li pz + 10 1.835226 1 Li s 150 -1.587705 8 H s + 14 -1.379889 1 Li s 127 -0.864616 7 Li s + 53 0.748552 4 H s 72 0.700694 5 Li pz + 100 0.697372 6 Li py 128 0.667470 7 Li px + 131 0.644345 7 Li s 15 -0.523213 1 Li px - Vector 14 Occ=0.000000D+00 E=-1.318285D-02 - MO Center= 1.1D-03, 1.6D-03, -8.2D-05, r^2= 4.0D+01 + Vector 14 Occ=0.000000D+00 E=-2.261858D-02 + MO Center= 3.2D-01, -7.6D-01, -1.1D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.547099 5 Li py 133 -0.549387 7 Li py - 16 0.541563 1 Li py 104 0.538513 6 Li py - 103 0.449280 6 Li px 74 0.445614 5 Li px - 15 -0.443127 1 Li px 132 -0.439584 7 Li px - 71 -0.310944 5 Li py 129 -0.311212 7 Li py + 127 1.639567 7 Li s 53 -1.415769 4 H s + 131 -1.172789 7 Li s 98 -1.079444 6 Li s + 43 0.928372 3 H s 69 -0.836454 5 Li s + 33 0.719503 2 H s 102 0.710611 6 Li s + 11 0.685570 1 Li px 71 -0.588627 5 Li py - Vector 15 Occ=0.000000D+00 E=-1.214744D-02 - MO Center= 1.2D+00, 1.2D+00, 1.4D+00, r^2= 4.2D+01 + Vector 15 Occ=0.000000D+00 E=-2.261788D-02 + MO Center= -1.6D+00, -1.8D-01, 1.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.890933 1 Li s 73 -2.691864 5 Li s - 10 2.300232 1 Li s 131 -2.138589 7 Li s - 102 -2.059985 6 Li s 69 -0.896208 5 Li s - 150 -0.720846 8 H s 127 -0.715063 7 Li s - 98 -0.685882 6 Li s 104 0.610599 6 Li py + 69 1.613703 5 Li s 98 -1.442743 6 Li s + 33 -1.378868 2 H s 43 1.235546 3 H s + 73 -0.934363 5 Li s 102 0.873634 6 Li s + 13 0.639918 1 Li pz 129 -0.633743 7 Li py + 130 0.588038 7 Li pz 12 -0.582244 1 Li py - Vector 16 Occ=0.000000D+00 E=-1.214441D-02 - MO Center= -1.0D+00, -1.4D+00, 5.1D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.195166D-02 + MO Center= 5.5D-04, 7.0D-04, 6.1D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.030230 5 Li s 131 -3.670750 7 Li s - 102 -2.750586 6 Li s 69 2.088605 5 Li s - 127 -1.271991 7 Li s 98 -0.950846 6 Li s - 17 0.709013 1 Li pz 33 -0.660447 2 H s - 105 0.605431 6 Li pz 134 0.562655 7 Li pz + 105 -0.514281 6 Li pz 17 0.510251 1 Li pz + 76 0.509202 5 Li pz 134 -0.511396 7 Li pz + 75 0.413787 5 Li py 133 0.412591 7 Li py + 16 -0.408991 1 Li py 104 -0.407599 6 Li py + 13 0.346539 1 Li pz 72 0.346572 5 Li pz - Vector 17 Occ=0.000000D+00 E=-1.214392D-02 - MO Center= -2.2D-01, 2.0D-01, -1.9D+00, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-2.195166D-02 + MO Center= 5.5D-03, 1.1D-03, -1.4D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.587095 6 Li s 131 -5.008177 7 Li s - 98 1.948132 6 Li s 127 -1.745687 7 Li s - 16 0.630238 1 Li py 43 -0.616882 3 H s - 74 -0.603645 5 Li px 75 0.605241 5 Li py - 15 -0.574473 1 Li px 53 0.552642 4 H s + 132 0.540114 7 Li px 15 0.533279 1 Li px + 74 -0.529269 5 Li px 103 -0.526657 6 Li px + 11 0.361109 1 Li px 70 -0.361438 5 Li px + 128 0.362417 7 Li px 99 -0.360495 6 Li px + 104 -0.359400 6 Li py 16 -0.355938 1 Li py - Vector 18 Occ=0.000000D+00 E= 3.083647D-04 - MO Center= 3.8D-04, 3.5D-04, 5.2D-04, r^2= 5.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.260867D-03 + MO Center= -1.3D-03, -4.1D-04, -4.9D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.491637 7 Li s 14 0.488914 1 Li s - 73 0.489625 5 Li s 102 0.490165 6 Li s - 11 0.314114 1 Li px 12 0.314109 1 Li py - 13 0.314124 1 Li pz 70 -0.314376 5 Li px - 71 -0.314423 5 Li py 72 0.314275 5 Li pz + 33 1.532221 2 H s 43 1.532167 3 H s + 53 1.531806 4 H s 150 1.531751 8 H s + 70 0.937600 5 Li px 72 -0.938301 5 Li pz + 99 0.937850 6 Li px 11 -0.932590 1 Li px + 12 -0.933030 1 Li py 13 -0.931824 1 Li pz - Vector 19 Occ=0.000000D+00 E= 7.854585D-03 - MO Center= -1.8D+00, -2.0D+00, -3.0D+00, r^2= 6.4D+01 + Vector 19 Occ=0.000000D+00 E=-1.764433D-03 + MO Center= -4.0D-01, 5.3D-02, -3.9D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.922720 1 Li s 73 -26.249360 5 Li s - 102 -13.906017 6 Li s 131 -10.762268 7 Li s - 15 5.948029 1 Li px 16 5.905550 1 Li py - 17 5.673514 1 Li pz 74 3.693922 5 Li px - 75 3.563375 5 Li py 103 2.652361 6 Li px + 15 4.250409 1 Li px 132 -4.044646 7 Li px + 133 -3.202636 7 Li py 75 3.000800 5 Li py + 16 -2.614599 1 Li py 104 2.413163 6 Li py + 17 -1.705602 1 Li pz 11 1.669750 1 Li px + 76 1.631218 5 Li pz 128 -1.625394 7 Li px - Vector 20 Occ=0.000000D+00 E= 7.858557D-03 - MO Center= -7.1D-01, 3.3D+00, 3.7D-01, r^2= 6.9D+01 + Vector 20 Occ=0.000000D+00 E=-1.763035D-03 + MO Center= 2.0D-01, 1.9D-01, 4.4D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 44.269666 7 Li s 73 -38.018327 5 Li s - 14 -9.545629 1 Li s 132 5.558412 7 Li px - 134 -5.524574 7 Li pz 76 -5.361998 5 Li pz - 74 4.562430 5 Li px 133 -4.166829 7 Li py - 102 3.292540 6 Li s 75 3.179654 5 Li py + 134 -4.273833 7 Li pz 105 4.098896 6 Li pz + 74 3.278808 5 Li px 103 -3.280692 6 Li px + 133 2.978275 7 Li py 75 -2.845350 5 Li py + 130 -1.677680 7 Li pz 101 1.636145 6 Li pz + 70 1.278395 5 Li px 99 -1.281372 6 Li px - Vector 21 Occ=0.000000D+00 E= 7.859232D-03 - MO Center= 2.4D+00, -1.5D+00, 2.4D+00, r^2= 6.7D+01 + Vector 21 Occ=0.000000D+00 E=-1.762423D-03 + MO Center= 1.7D-01, -2.5D-01, -3.9D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 49.238877 6 Li s 131 -23.557400 7 Li s - 73 -22.515012 5 Li s 104 6.412674 6 Li py - 103 -5.329259 6 Li px 105 -5.226217 6 Li pz - 133 3.705046 7 Li py 75 3.592413 5 Li py - 132 -3.256386 7 Li px 14 -3.167272 1 Li s + 17 4.136614 1 Li pz 76 -4.096589 5 Li pz + 16 -3.481366 1 Li py 104 3.482164 6 Li py + 103 2.782337 6 Li px 74 -2.758936 5 Li px + 13 1.626706 1 Li pz 72 -1.618319 5 Li pz + 12 -1.376534 1 Li py 100 1.375112 6 Li py - Vector 22 Occ=0.000000D+00 E= 8.545178D-03 - MO Center= 3.0D-01, 2.9D-01, 3.2D-01, r^2= 6.5D+01 + Vector 22 Occ=0.000000D+00 E= 3.532730D-03 + MO Center= 5.5D-02, 1.2D-04, -1.8D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -5.208122 5 Li py 74 5.179691 5 Li px - 133 5.192603 7 Li py 103 -5.163813 6 Li px - 105 5.147662 6 Li pz 134 -5.157925 7 Li pz - 129 1.024286 7 Li py 71 -1.016811 5 Li py - 99 -1.014915 6 Li px 70 1.007430 5 Li px + 33 2.548523 2 H s 43 2.550389 3 H s + 53 2.555894 4 H s 150 2.553518 8 H s + 74 1.287256 5 Li px 76 -1.258836 5 Li pz + 103 1.261235 6 Li px 75 1.252234 5 Li py + 104 -1.226804 6 Li py 105 1.216976 6 Li pz - Vector 23 Occ=0.000000D+00 E= 8.546466D-03 - MO Center= 1.7D-01, -3.6D-01, 3.2D-02, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E= 5.046695D-03 + MO Center= -1.1D+00, -1.0D+00, -3.2D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.298086 1 Li py 104 -6.154707 6 Li py - 17 -3.873285 1 Li pz 76 3.811294 5 Li pz - 103 -3.472413 6 Li px 74 3.419038 5 Li px - 105 -3.016370 6 Li pz 134 2.954069 7 Li pz - 15 -2.388242 1 Li px 132 2.335160 7 Li px + 14 27.406663 1 Li s 73 -20.068260 5 Li s + 131 -3.981495 7 Li s 16 3.759078 1 Li py + 15 3.738536 1 Li px 102 -3.352564 6 Li s + 17 3.204306 1 Li pz 75 2.945646 5 Li py + 74 2.924582 5 Li px 76 -1.913637 5 Li pz - Vector 24 Occ=0.000000D+00 E= 8.546684D-03 - MO Center= -2.8D-01, 2.5D-01, -9.5D-02, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E= 5.050148D-03 + MO Center= 8.4D-01, 1.3D+00, -1.5D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.898988 1 Li px 132 -5.734810 7 Li px - 17 -4.987503 1 Li pz 76 4.894438 5 Li pz - 75 3.665759 5 Li py 133 -3.673000 7 Li py - 134 -2.402868 7 Li pz 105 2.310321 6 Li pz - 74 1.551054 5 Li px 103 -1.385954 6 Li px + 73 22.435080 5 Li s 131 -17.695112 7 Li s + 102 -15.808053 6 Li s 14 11.064986 1 Li s + 76 3.516598 5 Li pz 134 3.010778 7 Li pz + 105 2.816283 6 Li pz 74 -2.624564 5 Li px + 75 -2.571419 5 Li py 17 2.296962 1 Li pz - Vector 25 Occ=0.000000D+00 E= 1.363265D-02 - MO Center= -1.5D-02, -1.5D-02, -2.1D-02, r^2= 6.9D+01 + Vector 25 Occ=0.000000D+00 E= 5.053082D-03 + MO Center= 2.0D-01, -2.1D-01, 3.4D+00, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.781465 1 Li s 33 -1.614957 2 H s - 43 -1.615525 3 H s 53 -1.615392 4 H s - 150 -1.612395 8 H s 17 1.550113 1 Li pz - 15 1.539788 1 Li px 16 1.537644 1 Li py - 76 1.448010 5 Li pz 104 1.413554 6 Li py + 102 24.986341 6 Li s 131 -23.268882 7 Li s + 103 -3.483778 6 Li px 104 3.492355 6 Li py + 132 -3.327333 7 Li px 133 3.305038 7 Li py + 105 -2.753347 6 Li pz 134 2.466403 7 Li pz + 14 -0.938396 1 Li s 15 -0.892061 1 Li px - Vector 26 Occ=0.000000D+00 E= 1.860417D-02 - MO Center= 1.3D-03, -9.2D-05, 3.3D-03, r^2= 5.2D+01 + Vector 26 Occ=0.000000D+00 E= 1.399826D-02 + MO Center= -1.4D+00, -9.1D-01, 9.0D-01, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.006327 7 Li pz 105 0.980551 6 Li pz - 17 -0.907497 1 Li pz 76 -0.891494 5 Li pz - 74 -0.802002 5 Li px 103 -0.764704 6 Li px - 15 0.760673 1 Li px 132 0.713459 7 Li px - 131 -0.510649 7 Li s 72 0.473406 5 Li pz + 73 118.358498 5 Li s 102 -61.942196 6 Li s + 131 -28.809513 7 Li s 14 -27.610133 1 Li s + 75 -12.007983 5 Li py 76 12.059567 5 Li pz + 74 -10.576564 5 Li px 69 9.520492 5 Li s + 105 8.201278 6 Li pz 104 -8.146796 6 Li py - Vector 27 Occ=0.000000D+00 E= 1.860418D-02 - MO Center= 9.8D-04, 2.4D-03, 1.6D-04, r^2= 5.2D+01 + Vector 27 Occ=0.000000D+00 E= 1.412901D-02 + MO Center= -3.0D-01, 7.9D-01, -1.0D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 -1.023670 7 Li py 75 -1.013773 5 Li py - 16 0.966121 1 Li py 104 0.937846 6 Li py - 103 0.694406 6 Li px 74 0.655718 5 Li px - 15 -0.643434 1 Li px 132 -0.622173 7 Li px - 100 -0.492338 6 Li py 12 -0.485840 1 Li py + 102 102.673041 6 Li s 131 -68.275716 7 Li s + 14 -57.766215 1 Li s 73 23.364183 5 Li s + 103 -12.526319 6 Li px 132 -10.170678 7 Li px + 15 -9.472005 1 Li px 104 8.974743 6 Li py + 105 -8.524927 6 Li pz 98 8.273961 6 Li s - Vector 28 Occ=0.000000D+00 E= 1.960782D-02 - MO Center= 9.7D-01, 9.5D-01, 1.1D+00, r^2= 7.8D+01 + Vector 28 Occ=0.000000D+00 E= 1.419348D-02 + MO Center= 1.8D+00, 1.3D-01, 1.3D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 140.898372 1 Li s 73 -55.483855 5 Li s - 131 -43.427645 7 Li s 102 -42.000548 6 Li s - 15 13.330610 1 Li px 16 13.387386 1 Li py - 17 12.821267 1 Li pz 75 7.747834 5 Li py - 74 7.687371 5 Li px 10 7.072158 1 Li s + 14 100.421042 1 Li s 131 -93.391071 7 Li s + 17 11.171533 1 Li pz 16 11.030273 1 Li py + 134 10.685374 7 Li pz 133 10.557520 7 Li py + 10 8.088852 1 Li s 127 -7.586764 7 Li s + 15 7.157698 1 Li px 132 -6.062437 7 Li px - Vector 29 Occ=0.000000D+00 E= 1.973992D-02 - MO Center= -8.5D-01, -1.1D+00, 4.0D-01, r^2= 7.9D+01 + Vector 29 Occ=0.000000D+00 E= 1.699022D-02 + MO Center= 1.1D-04, -1.1D-03, -4.2D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 128.525002 5 Li s 131 -76.016658 7 Li s - 102 -61.394799 6 Li s 76 14.111446 5 Li pz - 74 -11.278600 5 Li px 75 -10.678647 5 Li py - 134 10.674771 7 Li pz 105 9.695166 6 Li pz - 14 8.883308 1 Li s 132 -7.768835 7 Li px + 17 0.907984 1 Li pz 76 0.911425 5 Li pz + 105 -0.883850 6 Li pz 134 -0.885442 7 Li pz + 104 -0.739704 6 Li py 133 0.733767 7 Li py + 16 -0.729511 1 Li py 75 0.723366 5 Li py + 101 0.479904 6 Li pz 130 0.479356 7 Li pz - Vector 30 Occ=0.000000D+00 E= 1.976283D-02 - MO Center= -1.4D-01, 1.0D-01, -1.5D+00, r^2= 7.8D+01 + Vector 30 Occ=0.000000D+00 E= 1.699025D-02 + MO Center= 5.4D-03, 9.6D-04, 6.7D-04, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 118.586885 6 Li s 131 -109.279599 7 Li s - 104 12.625459 6 Li py 103 -12.397979 6 Li px - 133 12.045877 7 Li py 132 -11.744595 7 Li px - 105 -8.261042 6 Li pz 73 -7.878931 5 Li s - 134 6.879565 7 Li pz 98 5.841826 6 Li s + 74 -0.960312 5 Li px 103 -0.960005 6 Li px + 15 0.924900 1 Li px 132 0.916213 7 Li px + 133 0.629508 7 Li py 16 -0.614558 1 Li py + 75 0.607886 5 Li py 104 -0.602430 6 Li py + 128 -0.505410 7 Li px 11 -0.502031 1 Li px - Vector 31 Occ=0.000000D+00 E= 3.820113D-02 - MO Center= -4.2D-01, -4.1D-01, -4.9D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.162155D-02 + MO Center= 3.5D-01, 9.7D-02, -1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 131.431827 1 Li s 73 -51.632877 5 Li s - 131 -41.147026 7 Li s 102 -38.651326 6 Li s - 10 16.266770 1 Li s 16 13.669051 1 Li py - 15 13.586247 1 Li px 17 13.295450 1 Li pz - 75 7.128347 5 Li py 74 7.055551 5 Li px + 73 106.455864 5 Li s 102 -64.542729 6 Li s + 131 -21.421930 7 Li s 14 -20.491265 1 Li s + 69 19.293084 5 Li s 76 11.936722 5 Li pz + 75 -11.835889 5 Li py 98 -11.503334 6 Li s + 74 -10.697716 5 Li px 104 -8.301954 6 Li py - Vector 32 Occ=0.000000D+00 E= 3.838025D-02 - MO Center= 3.0D-01, 5.3D-01, -2.0D-01, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.175065D-02 + MO Center= 4.1D-02, 9.6D-03, 1.7D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 120.987188 5 Li s 131 -79.093559 7 Li s - 102 -49.978067 6 Li s 69 14.805314 5 Li s - 76 14.038553 5 Li pz 74 -12.097640 5 Li px - 75 -11.182974 5 Li py 134 10.513119 7 Li pz - 127 -9.709507 7 Li s 132 -8.763270 7 Li px + 102 89.428164 6 Li s 131 -65.389285 7 Li s + 14 -53.827972 1 Li s 73 29.794527 5 Li s + 98 16.989320 6 Li s 127 -12.169706 7 Li s + 103 -11.634053 6 Li px 10 -10.602951 1 Li s + 132 -9.309493 7 Li px 104 8.746632 6 Li py - Vector 33 Occ=0.000000D+00 E= 3.841160D-02 - MO Center= 1.1D-01, -1.4D-01, 6.7D-01, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E= 3.183174D-02 + MO Center= -5.1D-02, -1.4D-02, -3.4D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 116.672622 6 Li s 131 -98.201960 7 Li s - 73 -15.825116 5 Li s 98 14.237793 6 Li s - 104 13.217495 6 Li py 103 -12.699735 6 Li px - 127 -12.039069 7 Li s 133 11.605689 7 Li py - 132 -11.283652 7 Li px 105 -10.072207 6 Li pz + 14 91.682926 1 Li s 131 -84.218363 7 Li s + 10 18.460694 1 Li s 127 -17.245342 7 Li s + 17 10.869262 1 Li pz 16 10.745673 1 Li py + 133 10.138465 7 Li py 134 10.156994 7 Li pz + 15 7.996373 1 Li px 132 -6.858186 7 Li px - Vector 34 Occ=0.000000D+00 E= 4.211533D-02 - MO Center= -3.9D-03, 2.6D-04, -9.2D-04, r^2= 4.0D+01 + Vector 34 Occ=0.000000D+00 E= 3.277364D-02 + MO Center= -8.9D-02, -1.9D-02, -2.8D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.786946 2 H s 43 2.789091 3 H s - 53 2.784502 4 H s 150 2.779106 8 H s - 127 -2.273163 7 Li s 98 -2.248362 6 Li s - 69 -2.234552 5 Li s 10 -2.161426 1 Li s - 99 1.532221 6 Li px 129 1.536428 7 Li py + 10 3.358073 1 Li s 33 -3.081547 2 H s + 43 -3.081347 3 H s 53 -3.045538 4 H s + 150 -3.035051 8 H s 127 2.878369 7 Li s + 69 2.524805 5 Li s 98 2.412996 6 Li s + 11 1.482370 1 Li px 13 1.469778 1 Li pz - Vector 35 Occ=0.000000D+00 E= 4.234934D-02 - MO Center= 3.0D-01, 3.0D-01, 3.0D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E= 3.341844D-02 + MO Center= 1.6D+00, 3.1D-01, -3.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 6.251794 5 Li px 75 -6.276866 5 Li py - 103 -6.218946 6 Li px 133 6.246462 7 Li py - 105 6.193030 6 Li pz 134 -6.213551 7 Li pz - 71 2.838285 5 Li py 129 -2.842249 7 Li py - 70 -2.823422 5 Li px 99 2.826102 6 Li px + 73 33.165135 5 Li s 102 -27.336045 6 Li s + 69 -17.973885 5 Li s 98 14.784752 6 Li s + 76 4.202716 5 Li pz 75 -4.174216 5 Li py + 72 -4.069926 5 Li pz 71 4.039104 5 Li py + 104 -3.684907 6 Li py 70 3.649499 5 Li px - Vector 36 Occ=0.000000D+00 E= 4.235148D-02 - MO Center= 5.4D-02, -4.3D-01, -3.1D-03, r^2= 6.2D+01 + Vector 36 Occ=0.000000D+00 E= 3.343780D-02 + MO Center= 9.4D-02, -6.7D-01, 1.8D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.703096 1 Li py 104 -7.393301 6 Li py - 17 -4.216090 1 Li pz 76 4.099607 5 Li pz - 103 -4.091713 6 Li px 74 3.952020 5 Li px - 105 -3.900353 6 Li pz 134 3.785360 7 Li pz - 12 -3.440428 1 Li py 15 -3.430217 1 Li px + 14 29.248306 1 Li s 102 -29.354727 6 Li s + 131 19.373043 7 Li s 73 -19.252639 5 Li s + 10 -13.012182 1 Li s 98 13.027217 6 Li s + 69 8.846119 5 Li s 127 -8.709560 7 Li s + 15 4.478982 1 Li px 103 4.485961 6 Li px - Vector 37 Occ=0.000000D+00 E= 4.235184D-02 - MO Center= -3.1D-01, 1.7D-01, -2.4D-01, r^2= 6.2D+01 + Vector 37 Occ=0.000000D+00 E= 3.346457D-02 + MO Center= -1.8D+00, 3.4D-01, 3.3D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.934476 1 Li px 132 -6.605498 7 Li px - 17 -6.381239 1 Li pz 76 6.175632 5 Li pz - 75 4.486144 5 Li py 133 -4.483852 7 Li py - 11 -3.079050 1 Li px 128 3.077288 7 Li px - 13 2.857171 1 Li pz 72 -2.860563 5 Li pz + 131 41.089723 7 Li s 14 -36.470969 1 Li s + 127 -16.523209 7 Li s 10 13.021741 1 Li s + 133 -5.224268 7 Li py 134 -5.144554 7 Li pz + 17 -4.749537 1 Li pz 16 -4.723649 1 Li py + 132 3.898968 7 Li px 129 3.712293 7 Li py - Vector 38 Occ=0.000000D+00 E= 4.321930D-02 - MO Center= -3.1D-01, 3.9D-01, 8.1D-01, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.574608D-02 + MO Center= 7.1D-02, -2.6D-01, -2.1D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 26.647034 7 Li s 98 -17.268074 6 Li s - 69 -7.332065 5 Li s 128 5.868385 7 Li px - 129 -5.570096 7 Li py 130 -5.112993 7 Li pz - 99 4.146091 6 Li px 100 -3.963036 6 Li py - 53 3.664570 4 H s 101 2.620498 6 Li pz + 16 6.814660 1 Li py 104 -6.726853 6 Li py + 76 6.548605 5 Li pz 17 -6.511544 1 Li pz + 134 3.759274 7 Li pz 105 -3.724392 6 Li pz + 75 3.623639 5 Li py 133 -3.538008 7 Li py + 74 3.052993 5 Li px 103 -2.982417 6 Li px - Vector 39 Occ=0.000000D+00 E= 4.322242D-02 - MO Center= 8.3D-01, 1.9D-01, -1.3D-01, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.574816D-02 + MO Center= -3.3D-02, 2.0D-02, 2.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 24.546555 5 Li s 98 -20.483580 6 Li s - 127 -6.316840 7 Li s 72 5.582143 5 Li pz - 71 -5.152711 5 Li py 101 4.811809 6 Li pz - 70 -4.514572 5 Li px 100 -4.475691 6 Li py - 99 3.436392 6 Li px 33 3.373947 2 H s + 105 7.049108 6 Li pz 134 -6.616118 7 Li pz + 103 -5.451299 6 Li px 132 -5.473780 7 Li px + 15 5.243910 1 Li px 74 5.218515 5 Li px + 76 4.159445 5 Li pz 17 -3.723559 1 Li pz + 130 2.715877 7 Li pz 101 -2.541356 6 Li pz - Vector 40 Occ=0.000000D+00 E= 4.323213D-02 - MO Center= -5.3D-01, -5.9D-01, -6.9D-01, r^2= 3.2D+01 + Vector 40 Occ=0.000000D+00 E= 3.575165D-02 + MO Center= -1.7D-01, 1.9D-01, -5.0D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.074621 1 Li s 69 -11.972382 5 Li s - 98 -9.098453 6 Li s 127 -7.001429 7 Li s - 11 5.911601 1 Li px 12 5.816958 1 Li py - 13 5.715816 1 Li pz 150 3.870789 8 H s - 70 3.048914 5 Li px 71 2.948231 5 Li py + 75 7.044421 5 Li py 132 -6.322360 7 Li px + 133 -6.342040 7 Li py 15 5.833882 1 Li px + 74 -4.875793 5 Li px 103 4.385317 6 Li px + 104 4.323266 6 Li py 131 -4.036310 7 Li s + 102 3.776094 6 Li s 16 -3.618900 1 Li py - Vector 41 Occ=0.000000D+00 E= 7.211591D-02 - MO Center= -1.5D-05, -3.9D-05, -1.4D-04, r^2= 2.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.689433D-02 + MO Center= -1.1D-04, 1.7D-04, -2.4D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.945841 1 Li pz 72 0.945990 5 Li pz - 101 -0.946055 6 Li pz 130 -0.946010 7 Li pz - 17 -0.670465 1 Li pz 76 -0.670355 5 Li pz - 105 0.669333 6 Li pz 134 0.669493 7 Li pz - 12 -0.624485 1 Li py 71 0.624475 5 Li py + 13 0.835100 1 Li pz 72 0.834857 5 Li pz + 101 -0.835198 6 Li pz 130 -0.835467 7 Li pz + 12 -0.735669 1 Li py 71 0.735644 5 Li py + 100 -0.735543 6 Li py 129 0.735376 7 Li py + 17 -0.621343 1 Li pz 76 -0.620411 5 Li pz - Vector 42 Occ=0.000000D+00 E= 7.211592D-02 - MO Center= -7.4D-05, -8.5D-05, 7.1D-06, r^2= 2.8D+01 + Vector 42 Occ=0.000000D+00 E= 6.689436D-02 + MO Center= 1.0D-03, -3.5D-06, 5.4D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.906681 1 Li px 70 -0.906623 5 Li px - 99 -0.906768 6 Li px 128 0.906548 7 Li px - 12 -0.731731 1 Li py 71 0.731779 5 Li py - 100 -0.731743 6 Li py 129 0.732019 7 Li py - 15 -0.642350 1 Li px 74 0.641808 5 Li px + 11 0.907268 1 Li px 70 -0.906232 5 Li px + 99 -0.906331 6 Li px 128 0.907566 7 Li px + 15 -0.672895 1 Li px 74 0.675549 5 Li px + 103 0.675524 6 Li px 132 -0.671963 7 Li px + 7 -0.599532 1 Li px 66 0.600228 5 Li px - Vector 43 Occ=0.000000D+00 E= 8.694734D-02 - MO Center= -1.4D-02, -1.1D-02, -5.1D-02, r^2= 3.0D+01 + Vector 43 Occ=0.000000D+00 E= 7.905990D-02 + MO Center= -2.1D-01, -8.1D-02, 7.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 88.848678 1 Li s 73 -34.134793 5 Li s - 131 -27.539041 7 Li s 102 -27.028593 6 Li s - 15 8.416678 1 Li px 16 8.434990 1 Li py - 17 8.165936 1 Li pz 150 -8.206282 8 H s - 10 5.530314 1 Li s 74 4.626631 5 Li px + 73 65.101413 5 Li s 102 -49.434276 6 Li s + 131 -8.475729 7 Li s 14 -7.189566 1 Li s + 76 6.952373 5 Li pz 75 -6.910287 5 Li py + 33 -6.276134 2 H s 105 5.842935 6 Li pz + 104 -5.783491 6 Li py 74 -5.274582 5 Li px - Vector 44 Occ=0.000000D+00 E= 8.705992D-02 - MO Center= 8.5D-02, 1.2D-01, 6.6D-02, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 7.916667D-02 + MO Center= -1.3D-01, 5.7D-02, -9.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 83.947174 5 Li s 131 -46.613356 7 Li s - 102 -40.466088 6 Li s 76 9.034707 5 Li pz - 74 -7.417688 5 Li px 33 -7.170852 2 H s - 75 -7.187947 5 Li py 134 6.457492 7 Li pz - 105 6.031413 6 Li pz 69 4.835828 5 Li s + 102 51.555413 6 Li s 131 -47.164874 7 Li s + 14 -33.553019 1 Li s 73 29.169688 5 Li s + 103 -6.870993 6 Li px 132 -6.592482 7 Li px + 15 -5.592314 1 Li px 43 -5.490607 3 H s + 74 -5.275537 5 Li px 104 4.406979 6 Li py - Vector 45 Occ=0.000000D+00 E= 8.707977D-02 - MO Center= 4.1D-02, -4.4D-02, 2.7D-01, r^2= 3.0D+01 + Vector 45 Occ=0.000000D+00 E= 7.927339D-02 + MO Center= 2.3D-01, 5.6D-03, 3.4D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 75.911120 6 Li s 131 -72.495892 7 Li s - 104 8.048546 6 Li py 103 -7.941465 6 Li px - 133 7.828178 7 Li py 132 -7.698613 7 Li px - 105 -5.364007 6 Li pz 53 5.287900 4 H s - 134 4.876392 7 Li pz 43 -4.846612 3 H s + 14 63.285189 1 Li s 131 -53.697102 7 Li s + 17 6.877388 1 Li pz 16 6.826074 1 Li py + 134 6.185123 7 Li pz 133 6.127193 7 Li py + 150 -5.696125 8 H s 102 -5.468456 6 Li s + 53 5.242064 4 H s 15 4.935253 1 Li px - Vector 46 Occ=0.000000D+00 E= 8.711637D-02 - MO Center= -1.1D-01, -6.7D-02, -2.9D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 8.039390D-02 + MO Center= 1.4D-01, 2.4D-02, 1.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.117157 1 Li s 43 13.241716 3 H s - 53 13.024337 4 H s 33 12.200376 2 H s - 102 -11.493325 6 Li s 150 11.418646 8 H s - 98 -9.659194 6 Li s 127 -9.518719 7 Li s - 69 -8.966021 5 Li s 10 -8.425789 1 Li s + 150 13.376519 8 H s 53 13.255743 4 H s + 33 12.867163 2 H s 43 12.891631 3 H s + 10 -10.267585 1 Li s 127 -10.189359 7 Li s + 69 -9.985892 5 Li s 98 -9.995325 6 Li s + 11 -3.027342 1 Li px 128 -3.020322 7 Li px - Vector 47 Occ=0.000000D+00 E= 1.003309D-01 - MO Center= 6.0D-02, 4.9D-02, 5.8D-02, r^2= 2.9D+01 + Vector 47 Occ=0.000000D+00 E= 9.385601D-02 + MO Center= -3.4D-02, -3.4D-02, -5.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.331318 1 Li s 10 -30.457152 1 Li s - 131 -18.372409 7 Li s 73 -16.731139 5 Li s - 127 12.003294 7 Li s 102 -11.228821 6 Li s - 69 11.037710 5 Li s 98 7.403649 6 Li s - 16 4.559012 1 Li py 12 -4.493517 1 Li py + 14 54.445083 1 Li s 73 -30.642843 5 Li s + 10 -23.399851 1 Li s 69 13.255744 5 Li s + 102 -12.267451 6 Li s 131 -11.531606 7 Li s + 15 5.710930 1 Li px 16 5.683497 1 Li py + 98 5.273776 6 Li s 127 5.014201 7 Li s - Vector 48 Occ=0.000000D+00 E= 1.003515D-01 - MO Center= 3.0D-03, -8.5D-02, -3.8D-03, r^2= 2.9D+01 + Vector 48 Occ=0.000000D+00 E= 9.388965D-02 + MO Center= 2.7D-02, 2.1D-02, -6.1D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.536526 7 Li s 73 37.101060 5 Li s - 127 25.446971 7 Li s 69 -24.462526 5 Li s - 128 4.361464 7 Li px 70 4.283294 5 Li px - 132 -4.221942 7 Li px 74 -4.126652 5 Li px - 130 -4.146848 7 Li pz 72 -4.066395 5 Li pz + 73 46.254347 5 Li s 102 -32.775436 6 Li s + 131 -27.025069 7 Li s 69 -20.191039 5 Li s + 98 14.233226 6 Li s 14 13.546261 1 Li s + 127 11.631704 7 Li s 76 5.815053 5 Li pz + 10 -5.699984 1 Li s 105 4.844116 6 Li pz - Vector 49 Occ=0.000000D+00 E= 1.003594D-01 - MO Center= -6.5D-02, 3.6D-02, -5.5D-02, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 9.390908D-02 + MO Center= -9.5D-03, 9.7D-03, 5.8D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 44.874298 6 Li s 98 -29.658094 6 Li s - 73 -22.279033 5 Li s 131 -18.211876 7 Li s - 69 14.727479 5 Li s 127 12.052538 7 Li s - 100 -4.757154 6 Li py 104 4.679914 6 Li py - 14 -4.383418 1 Li s 43 4.264121 3 H s + 131 47.731043 7 Li s 102 -43.367626 6 Li s + 127 -20.526125 7 Li s 98 18.813705 6 Li s + 132 5.367624 7 Li px 133 -5.302575 7 Li py + 103 5.046306 6 Li px 104 -4.991095 6 Li py + 134 -3.633670 7 Li pz 128 -3.287555 7 Li px - Vector 50 Occ=0.000000D+00 E= 1.076679D-01 - MO Center= -2.0D-04, -4.6D-04, -4.0D-04, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.029449D-01 + MO Center= 5.0D-03, 1.5D-03, 2.8D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.107093 1 Li s 69 5.090125 5 Li s - 98 5.089127 6 Li s 127 5.085713 7 Li s - 33 -3.548446 2 H s 43 -3.548374 3 H s - 53 -3.547824 4 H s 150 -3.550665 8 H s - 6 -1.265717 1 Li s 65 -1.266253 5 Li s + 69 3.641346 5 Li s 98 3.645908 6 Li s + 10 3.608013 1 Li s 127 3.620282 7 Li s + 33 -1.655809 2 H s 43 -1.655881 3 H s + 53 -1.652861 4 H s 150 -1.653453 8 H s + 6 -1.098382 1 Li s 65 -1.095880 5 Li s - Vector 51 Occ=0.000000D+00 E= 1.402011D-01 - MO Center= 3.3D-01, 4.8D-02, 4.8D-02, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.338523D-01 + MO Center= 2.9D-01, 2.0D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 2.810483 5 Li px 99 -2.811046 6 Li px - 74 -2.606933 5 Li px 103 2.605411 6 Li px - 66 -2.478473 5 Li px 95 2.478318 6 Li px - 71 -1.615104 5 Li py 101 1.613565 6 Li pz - 129 1.613754 7 Li py 130 -1.612084 7 Li pz + 70 2.103669 5 Li px 99 -2.105072 6 Li px + 74 -2.042427 5 Li px 103 2.039401 6 Li px + 66 -1.857381 5 Li px 95 1.857069 6 Li px + 130 -1.782319 7 Li pz 71 -1.772451 5 Li py + 101 1.780641 6 Li pz 129 1.773452 7 Li py - Vector 52 Occ=0.000000D+00 E= 1.402012D-01 - MO Center= -1.4D-02, -1.5D-01, 5.8D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.338525D-01 + MO Center= 5.3D-02, -1.0D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.401395 1 Li py 100 -2.405443 6 Li py - 16 -2.229004 1 Li py 104 2.220550 6 Li py - 8 -2.119335 1 Li py 96 2.116641 6 Li py - 101 -2.115926 6 Li pz 130 2.117392 7 Li pz - 105 1.966290 6 Li pz 134 -1.962516 7 Li pz + 13 2.192064 1 Li pz 72 -2.191189 5 Li pz + 17 -2.128714 1 Li pz 76 2.136202 5 Li pz + 9 -1.935087 1 Li pz 68 1.936314 5 Li pz + 12 -1.730590 1 Li py 100 1.729833 6 Li py + 16 1.684612 1 Li py 104 -1.685494 6 Li py - Vector 53 Occ=0.000000D+00 E= 1.402012D-01 - MO Center= -3.1D-01, 1.0D-01, -1.1D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.338527D-01 + MO Center= -3.4D-01, -9.5D-02, 8.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.749351 1 Li px 128 -2.752548 7 Li px - 15 -2.551360 1 Li px 132 2.541291 7 Li px - 7 -2.426231 1 Li px 124 2.422177 7 Li px - 13 -1.867545 1 Li pz 72 1.869321 5 Li pz - 71 1.798663 5 Li py 129 -1.797591 7 Li py + 11 2.294652 1 Li px 128 -2.292519 7 Li px + 132 2.243690 7 Li px 15 -2.231489 1 Li px + 7 -2.025203 1 Li px 124 2.028641 7 Li px + 12 -1.543161 1 Li py 100 1.542036 6 Li py + 104 -1.508997 6 Li py 16 1.494354 1 Li py - Vector 54 Occ=0.000000D+00 E= 1.510619D-01 - MO Center= -9.9D-02, -1.1D-01, -1.2D-01, r^2= 1.6D+01 + Vector 54 Occ=0.000000D+00 E= 1.446388D-01 + MO Center= 1.9D-02, 5.1D-03, -5.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.704866 1 Li s 73 -10.863780 5 Li s - 102 -8.452676 6 Li s 10 -8.310073 1 Li s - 131 -7.388611 7 Li s 150 -4.479941 8 H s - 69 3.380152 5 Li s 15 2.950368 1 Li px - 16 2.920600 1 Li py 17 2.853356 1 Li pz + 73 27.040932 5 Li s 102 -20.862367 6 Li s + 69 -6.025334 5 Li s 98 4.647792 6 Li s + 33 -3.459772 2 H s 14 -3.337755 1 Li s + 75 -3.201129 5 Li py 76 3.184477 5 Li pz + 131 -2.840852 7 Li s 43 2.669739 3 H s - Vector 55 Occ=0.000000D+00 E= 1.510685D-01 - MO Center= 1.4D-01, 5.6D-02, -3.4D-02, r^2= 1.6D+01 + Vector 55 Occ=0.000000D+00 E= 1.446528D-01 + MO Center= 5.8D-04, -9.6D-03, 2.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.017419 5 Li s 102 -17.743759 6 Li s - 131 -8.166583 7 Li s 69 -7.456470 5 Li s - 98 5.509125 6 Li s 33 -4.021694 2 H s - 43 2.971483 3 H s 76 2.888716 5 Li pz - 75 -2.610931 5 Li py 127 2.534670 7 Li s + 102 -21.286966 6 Li s 14 19.535593 1 Li s + 131 14.261243 7 Li s 73 -12.509848 5 Li s + 98 4.734544 6 Li s 10 -4.336241 1 Li s + 127 -3.165048 7 Li s 103 2.968991 6 Li px + 15 2.808180 1 Li px 69 2.778985 5 Li s - Vector 56 Occ=0.000000D+00 E= 1.510701D-01 - MO Center= -4.1D-02, 5.0D-02, 1.6D-01, r^2= 1.6D+01 + Vector 56 Occ=0.000000D+00 E= 1.446659D-01 + MO Center= -2.5D-02, 3.2D-03, 3.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 24.505699 7 Li s 102 -18.306940 6 Li s - 127 -7.605049 7 Li s 98 5.680025 6 Li s - 73 -5.107111 5 Li s 53 -4.102108 4 H s - 43 3.064086 3 H s 132 2.863397 7 Li px - 133 -2.753358 7 Li py 134 -2.387036 7 Li pz + 131 26.239281 7 Li s 14 -22.516032 1 Li s + 127 -5.820897 7 Li s 10 4.981827 1 Li s + 53 -3.341580 4 H s 133 -3.135181 7 Li py + 134 -3.123072 7 Li pz 150 2.867398 8 H s + 16 -2.797966 1 Li py 17 -2.783330 1 Li pz - Vector 57 Occ=0.000000D+00 E= 1.714755D-01 - MO Center= -9.9D-02, -8.3D-02, -1.0D-01, r^2= 2.0D+01 + Vector 57 Occ=0.000000D+00 E= 1.654776D-01 + MO Center= 4.2D-02, 4.4D-02, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.534141 1 Li s 73 -21.959381 5 Li s - 131 -20.065782 7 Li s 102 -13.509108 6 Li s - 10 13.395470 1 Li s 6 -9.530391 1 Li s - 16 5.497192 1 Li py 15 5.275667 1 Li px - 69 -5.275377 5 Li s 17 5.210231 1 Li pz + 73 38.782695 5 Li s 14 -34.312444 1 Li s + 69 10.237702 5 Li s 10 -9.037759 1 Li s + 65 -6.833818 5 Li s 6 6.035323 1 Li s + 66 4.634596 5 Li px 67 4.569712 5 Li py + 7 4.306586 1 Li px 8 4.241412 1 Li py - Vector 58 Occ=0.000000D+00 E= 1.714959D-01 - MO Center= 6.7D-03, 1.4D-01, -5.7D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.654884D-01 + MO Center= -2.0D-01, 1.2D-01, 3.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.591603 5 Li s 131 -44.658022 7 Li s - 69 11.199074 5 Li s 127 -10.724529 7 Li s - 65 -7.967582 5 Li s 123 7.634089 7 Li s - 76 5.041628 5 Li pz 74 -4.880911 5 Li px - 134 4.904015 7 Li pz 68 -4.836996 5 Li pz + 131 36.868834 7 Li s 14 -27.685354 1 Li s + 73 -20.973042 5 Li s 102 11.789724 6 Li s + 127 9.681324 7 Li s 10 -7.260580 1 Li s + 123 -6.470078 7 Li s 69 -5.552051 5 Li s + 126 5.046355 7 Li pz 6 4.846897 1 Li s - Vector 59 Occ=0.000000D+00 E= 1.715037D-01 - MO Center= 9.1D-02, -6.0D-02, 1.1D-01, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.655039D-01 + MO Center= 1.6D-01, -1.6D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 54.227785 6 Li s 131 -27.144290 7 Li s - 73 -21.856436 5 Li s 98 13.020086 6 Li s - 94 -9.267089 6 Li s 127 -6.518612 7 Li s - 104 5.633598 6 Li py 96 -5.326901 6 Li py - 69 -5.253191 5 Li s 14 -5.227043 1 Li s + 102 43.352146 6 Li s 131 -25.730312 7 Li s + 98 11.418648 6 Li s 14 -9.329616 1 Li s + 73 -8.292141 5 Li s 94 -7.625839 6 Li s + 127 -6.772437 7 Li s 95 4.848886 6 Li px + 96 -4.802837 6 Li py 103 -4.524590 6 Li px - Vector 60 Occ=0.000000D+00 E= 1.741680D-01 - MO Center= 1.0D-04, 8.8D-05, 1.4D-04, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 1.798416D-01 + MO Center= -3.9D-04, -4.0D-05, -2.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.577884 2 H s 43 7.577819 3 H s - 53 7.577848 4 H s 150 7.578043 8 H s - 69 -5.389581 5 Li s 98 -5.399664 6 Li s - 127 -5.396573 7 Li s 10 -5.346782 1 Li s - 32 -1.671324 2 H s 42 -1.671644 3 H s + 33 6.773139 2 H s 43 6.773427 3 H s + 53 6.775005 4 H s 150 6.775369 8 H s + 10 -4.578514 1 Li s 69 -4.564932 5 Li s + 98 -4.566127 6 Li s 127 -4.578493 7 Li s + 32 -1.736517 2 H s 42 -1.736729 3 H s - Vector 61 Occ=0.000000D+00 E= 2.613063D-01 - MO Center= 6.9D-06, 1.4D-06, 1.7D-06, r^2= 1.2D+01 + Vector 61 Occ=0.000000D+00 E= 2.535358D-01 + MO Center= 5.0D-05, -8.5D-06, -4.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.201873 2 H s 43 3.201967 3 H s - 53 3.201950 4 H s 150 3.201484 8 H s - 10 -2.187270 1 Li s 69 -2.190456 5 Li s - 98 -2.191064 6 Li s 127 -2.190886 7 Li s - 32 -1.976397 2 H s 42 -1.976387 3 H s + 33 2.726709 2 H s 43 2.726787 3 H s + 53 2.727046 4 H s 150 2.727036 8 H s + 10 -1.943922 1 Li s 69 -1.942506 5 Li s + 98 -1.942153 6 Li s 127 -1.944296 7 Li s + 32 -1.883615 2 H s 42 -1.883558 3 H s - Vector 62 Occ=0.000000D+00 E= 2.728410D-01 - MO Center= 9.6D-06, 3.5D-06, 7.9D-05, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.673939D-01 + MO Center= -1.4D-04, 1.2D-05, -1.9D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.891111 1 Li dxy 84 0.891248 5 Li dxy - 113 -0.891291 6 Li dxy 142 -0.891252 7 Li dxy - 9 0.629961 1 Li pz 68 0.629854 5 Li pz - 97 -0.629059 6 Li pz 126 -0.628997 7 Li pz - 26 -0.462330 1 Li dxz 85 0.462349 5 Li dxz + 28 0.858867 1 Li dyz 87 -0.858894 5 Li dyz + 116 -0.858594 6 Li dyz 145 0.858781 7 Li dyz + 7 0.532931 1 Li px 66 -0.534630 5 Li px + 95 -0.534219 6 Li px 124 0.532674 7 Li px + 26 -0.448002 1 Li dxz 85 0.447365 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 2.728410D-01 - MO Center= 4.9D-05, 6.3D-05, -8.2D-07, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.673939D-01 + MO Center= 1.7D-05, 2.7D-05, 8.5D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.781271 1 Li dyz 87 0.781659 5 Li dyz - 116 0.781529 6 Li dyz 145 -0.781783 7 Li dyz - 26 0.761971 1 Li dxz 85 -0.762263 5 Li dxz - 114 0.762131 6 Li dxz 143 -0.761985 7 Li dxz - 7 -0.552067 1 Li px 66 0.551880 5 Li px + 25 0.754360 1 Li dxy 84 0.754253 5 Li dxy + 113 -0.754361 6 Li dxy 142 -0.754432 7 Li dxy + 26 -0.732921 1 Li dxz 85 0.733019 5 Li dxz + 114 -0.733252 6 Li dxz 143 0.733237 7 Li dxz + 9 0.469113 1 Li pz 68 0.469117 5 Li pz - Vector 64 Occ=0.000000D+00 E= 2.870504D-01 - MO Center= -2.3D-03, 2.3D-03, -5.0D-01, r^2= 9.5D+00 + Vector 64 Occ=0.000000D+00 E= 2.810707D-01 + MO Center= -1.4D-01, 1.2D-01, -4.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.124271 1 Li dzz 88 -1.124575 5 Li dzz - 25 0.588866 1 Li dxy 84 -0.588824 5 Li dxy - 9 0.576369 1 Li pz 68 -0.578012 5 Li pz - 86 0.569576 5 Li dyy 144 -0.569615 7 Li dyy - 27 -0.564461 1 Li dyy 115 0.564503 6 Li dyy + 29 1.053251 1 Li dzz 88 -1.053054 5 Li dzz + 24 -0.710284 1 Li dxx 141 0.709926 7 Li dxx + 86 0.640759 5 Li dyy 144 -0.639801 7 Li dyy + 9 0.541762 1 Li pz 68 -0.540880 5 Li pz + 25 0.514317 1 Li dxy 84 -0.514409 5 Li dxy - Vector 65 Occ=0.000000D+00 E= 2.870504D-01 - MO Center= -3.2D-01, -3.2D-01, 1.5D-01, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 2.810707D-01 + MO Center= -2.2D-01, -4.3D-01, 1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.974181 1 Li dxx 27 -0.971878 1 Li dyy - 115 0.971789 6 Li dyy 141 -0.973864 7 Li dxx - 117 -0.610524 6 Li dzz 146 0.610458 7 Li dzz - 26 -0.508601 1 Li dxz 28 0.509972 1 Li dyz - 114 0.508729 6 Li dxz 145 -0.510200 7 Li dyz + 27 1.017420 1 Li dyy 115 -1.016815 6 Li dyy + 24 -0.809941 1 Li dxx 141 0.808156 7 Li dxx + 117 0.653139 6 Li dzz 146 -0.652792 7 Li dzz + 8 0.523202 1 Li py 96 -0.520506 6 Li py + 26 0.496069 1 Li dxz 114 -0.496327 6 Li dxz - Vector 66 Occ=0.000000D+00 E= 2.870505D-01 - MO Center= 3.2D-01, 3.2D-01, 3.5D-01, r^2= 9.4D+00 + Vector 66 Occ=0.000000D+00 E= 2.810710D-01 + MO Center= 3.7D-01, 3.1D-01, 3.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.944277 6 Li dzz 146 -0.944181 7 Li dzz - 83 0.908798 5 Li dxx 112 -0.908899 6 Li dxx - 86 -0.898700 5 Li dyy 144 0.898821 7 Li dyy - 113 -0.494283 6 Li dxy 142 0.494321 7 Li dxy - 97 -0.484574 6 Li pz 126 0.484054 7 Li pz + 83 0.923267 5 Li dxx 112 -0.924844 6 Li dxx + 86 -0.851949 5 Li dyy 117 0.853312 6 Li dzz + 144 0.851045 7 Li dyy 146 -0.852945 7 Li dzz + 95 0.478341 6 Li px 66 -0.471291 5 Li px + 87 -0.451528 5 Li dyz 116 0.450888 6 Li dyz - Vector 67 Occ=0.000000D+00 E= 2.919386D-01 - MO Center= -3.4D-01, -2.9D-01, -3.7D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 2.833227D-01 + MO Center= 3.1D-01, 2.5D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.069934 1 Li s 73 -18.693811 5 Li s - 131 -16.284957 7 Li s 6 -13.402193 1 Li s - 102 -11.091295 6 Li s 8 -6.614890 1 Li py - 7 -6.397014 1 Li px 9 -6.293745 1 Li pz - 65 5.439540 5 Li s 123 4.734478 7 Li s + 73 41.695891 5 Li s 14 -16.833847 1 Li s + 102 -15.615385 6 Li s 65 -11.439073 5 Li s + 131 -9.246794 7 Li s 67 6.541713 5 Li py + 66 6.237785 5 Li px 68 -6.183493 5 Li pz + 6 4.621406 1 Li s 94 4.289039 6 Li s - Vector 68 Occ=0.000000D+00 E= 2.919645D-01 - MO Center= 3.6D-02, 5.0D-01, -3.1D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.833562D-01 + MO Center= -3.7D-03, -4.5D-01, -3.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 38.961577 5 Li s 131 -36.462725 7 Li s - 65 -11.315721 5 Li s 123 10.589738 7 Li s - 68 -6.061748 5 Li pz 66 5.796628 5 Li px - 126 -5.783256 7 Li pz 124 5.518649 7 Li px - 67 4.441680 5 Li py 102 -4.371703 6 Li s + 14 34.560322 1 Li s 102 -34.174067 6 Li s + 6 -9.444867 1 Li s 94 9.363465 6 Li s + 9 -5.801212 1 Li pz 97 -5.765541 6 Li pz + 7 -5.706257 1 Li px 95 -5.670532 6 Li px + 8 -4.149792 1 Li py 96 4.085469 6 Li py - Vector 69 Occ=0.000000D+00 E= 2.919748D-01 - MO Center= 3.0D-01, -2.1D-01, 4.0D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.833733D-01 + MO Center= -3.0D-01, 2.0D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 44.840166 6 Li s 131 -23.618796 7 Li s - 73 -16.847013 5 Li s 94 -13.020469 6 Li s - 123 6.857281 7 Li s 96 -6.698652 6 Li py - 95 6.171491 6 Li px 97 5.885519 6 Li pz - 65 4.892359 5 Li s 104 4.526626 6 Li py + 131 41.087463 7 Li s 102 -18.869117 6 Li s + 14 -17.296161 1 Li s 123 -11.238221 7 Li s + 125 6.620317 7 Li py 124 -6.045193 7 Li px + 126 5.963912 7 Li pz 94 5.166796 6 Li s + 73 -4.922061 5 Li s 6 4.714158 1 Li s - Vector 70 Occ=0.000000D+00 E= 3.355426D-01 - MO Center= 2.8D-02, -3.0D-02, -3.6D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.365539D-01 + MO Center= 7.6D-02, 4.3D-02, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -13.173885 7 Li s 98 12.151887 6 Li s - 52 -4.732117 4 H s 42 4.365409 3 H s - 123 -3.448798 7 Li s 53 3.257314 4 H s - 94 3.181420 6 Li s 43 -3.004720 3 H s - 126 2.558825 7 Li pz 128 -2.476107 7 Li px + 10 11.837250 1 Li s 127 -6.738541 7 Li s + 149 4.080400 8 H s 6 3.871069 1 Li s + 14 -3.762261 1 Li s 150 -3.377954 8 H s + 7 2.754343 1 Li px 8 2.762061 1 Li py + 9 2.762958 1 Li pz 98 -2.729057 6 Li s - Vector 71 Occ=0.000000D+00 E= 3.355466D-01 - MO Center= -2.5D-01, -2.0D-01, 9.4D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.365745D-01 + MO Center= 1.1D-02, -2.7D-02, -5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 14.193806 5 Li s 98 -8.469850 6 Li s - 127 -6.887218 7 Li s 32 5.098298 2 H s - 65 3.716101 5 Li s 33 -3.509427 2 H s - 42 -3.042207 3 H s 72 2.820965 5 Li pz - 66 -2.614578 5 Li px 67 -2.566248 5 Li py + 127 10.117982 7 Li s 98 -7.753379 6 Li s + 69 -5.280432 5 Li s 52 3.487887 4 H s + 123 3.306685 7 Li s 131 -3.171968 7 Li s + 10 2.911811 1 Li s 53 -2.886185 4 H s + 42 -2.670163 3 H s 94 -2.532612 6 Li s - Vector 72 Occ=0.000000D+00 E= 3.355657D-01 - MO Center= 2.2D-01, 2.3D-01, 2.7D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.365877D-01 + MO Center= -8.6D-02, -1.5D-02, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 15.497148 1 Li s 69 -6.270735 5 Li s - 149 5.564448 8 H s 98 -4.699395 6 Li s - 127 -4.524768 7 Li s 6 4.057381 1 Li s - 150 -3.830916 8 H s 9 2.769777 1 Li pz - 7 2.711595 1 Li px 8 2.715727 1 Li py + 69 10.755532 5 Li s 98 -9.034619 6 Li s + 32 3.702159 2 H s 65 3.512327 5 Li s + 73 -3.328276 5 Li s 42 -3.112867 3 H s + 33 -3.068567 2 H s 94 -2.951208 6 Li s + 102 2.809578 6 Li s 43 2.577322 3 H s - Vector 73 Occ=0.000000D+00 E= 3.540985D-01 - MO Center= 3.3D-01, 3.1D-01, 3.5D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.458656D-01 + MO Center= -3.8D-06, 1.4D-04, 1.1D-04, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.084503 6 Li pz 126 -5.084589 7 Li pz - 66 4.971824 5 Li px 95 -4.971703 6 Li px - 67 -4.808600 5 Li py 125 4.808395 7 Li py - 113 -2.811141 6 Li dxy 142 2.811268 7 Li dxy - 87 -2.749909 5 Li dyz 116 2.749706 6 Li dyz + 29 0.940060 1 Li dzz 88 0.940484 5 Li dzz + 117 0.940571 6 Li dzz 146 0.940482 7 Li dzz + 27 -0.839628 1 Li dyy 86 -0.840288 5 Li dyy + 115 -0.840063 6 Li dyy 144 -0.840012 7 Li dyy + 68 0.280389 5 Li pz 9 0.278908 1 Li pz - Vector 74 Occ=0.000000D+00 E= 3.540998D-01 - MO Center= -7.2D-02, -4.9D-01, 6.1D-02, r^2= 1.5D+01 + Vector 74 Occ=0.000000D+00 E= 3.458657D-01 + MO Center= -7.4D-05, -1.4D-04, 2.6D-05, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 6.018051 1 Li py 96 -6.017368 6 Li py - 7 -3.708533 1 Li px 124 3.706892 7 Li px - 26 -3.330063 1 Li dxz 114 3.329570 6 Li dxz - 97 -3.127795 6 Li pz 126 3.128055 7 Li pz - 66 2.896753 5 Li px 95 -2.897105 6 Li px + 24 1.027979 1 Li dxx 83 1.027762 5 Li dxx + 112 1.027942 6 Li dxx 141 1.027970 7 Li dxx + 27 -0.601098 1 Li dyy 86 -0.600787 5 Li dyy + 115 -0.601062 6 Li dyy 144 -0.600683 7 Li dyy + 29 -0.426838 1 Li dzz 88 -0.427076 5 Li dzz - Vector 75 Occ=0.000000D+00 E= 3.541000D-01 - MO Center= -2.6D-01, 1.7D-01, -4.1D-01, r^2= 1.5D+01 + Vector 75 Occ=0.000000D+00 E= 3.527373D-01 + MO Center= -1.7D-01, -1.8D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.614673 1 Li pz 68 -5.613619 5 Li pz - 7 -4.802826 1 Li px 124 4.800812 7 Li px - 67 -3.668188 5 Li py 125 3.668179 7 Li py - 25 -3.107549 1 Li dxy 84 3.107299 5 Li dxy - 28 2.656115 1 Li dyz 145 -2.657527 7 Li dyz + 73 18.085117 5 Li s 14 -9.333286 1 Li s + 32 6.102255 2 H s 131 -4.873934 7 Li s + 102 -3.877943 6 Li s 65 -3.239997 5 Li s + 149 -3.150485 8 H s 66 2.122624 5 Li px + 69 2.047934 5 Li s 7 1.992771 1 Li px - Vector 76 Occ=0.000000D+00 E= 3.563018D-01 - MO Center= -2.9D-04, -9.0D-05, 2.0D-04, r^2= 9.4D+00 + Vector 76 Occ=0.000000D+00 E= 3.527420D-01 + MO Center= 2.6D-01, 7.9D-02, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.069241 1 Li dzz 88 1.072935 5 Li dzz - 117 1.072085 6 Li dzz 146 1.071584 7 Li dzz - 27 -0.766097 1 Li dyy 86 -0.768289 5 Li dyy - 115 -0.768649 6 Li dyy 144 -0.767234 7 Li dyy - 68 0.399486 5 Li pz 97 -0.395427 6 Li pz + 14 15.623970 1 Li s 131 -12.723906 7 Li s + 102 -6.179787 6 Li s 149 5.255916 8 H s + 52 -4.284345 4 H s 73 3.279730 5 Li s + 6 -2.792289 1 Li s 9 -2.697132 1 Li pz + 126 -2.654686 7 Li pz 97 -2.558713 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.563018D-01 - MO Center= 1.4D-04, -1.1D-04, -4.0D-04, r^2= 9.4D+00 + Vector 77 Occ=0.000000D+00 E= 3.527447D-01 + MO Center= -8.9D-02, 1.0D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.059479 1 Li dxx 83 1.061479 5 Li dxx - 112 1.062593 6 Li dxx 141 1.063503 7 Li dxx - 27 -0.792459 1 Li dyy 86 -0.793196 5 Li dyy - 115 -0.795399 6 Li dyy 144 -0.795192 7 Li dyy - 124 0.396838 7 Li px 95 -0.392888 6 Li px + 102 16.951666 6 Li s 131 -12.461201 7 Li s + 42 5.709566 3 H s 52 -4.196749 4 H s + 14 -3.154431 1 Li s 94 -3.038083 6 Li s + 95 2.289255 6 Li px 123 2.231625 7 Li s + 124 2.228930 7 Li px 7 2.076942 1 Li px - Vector 78 Occ=0.000000D+00 E= 3.616226D-01 - MO Center= -1.6D-03, -1.4D-03, -1.8D-03, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.721144D-01 + MO Center= -1.3D-02, -1.4D-02, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.648652 1 Li s 73 -8.356142 5 Li s - 131 -7.456738 7 Li s 149 5.406592 8 H s - 102 -4.835812 6 Li s 6 -4.551554 1 Li s - 8 -2.627308 1 Li py 7 -2.338190 1 Li px - 9 -2.240965 1 Li pz 32 -2.188706 2 H s + 97 5.549425 6 Li pz 126 -5.552296 7 Li pz + 113 -3.281856 6 Li dxy 142 3.281697 7 Li dxy + 8 -2.911056 1 Li py 96 2.908603 6 Li py + 7 2.781362 1 Li px 67 -2.771088 5 Li py + 124 -2.776495 7 Li px 125 2.768603 7 Li py - Vector 79 Occ=0.000000D+00 E= 3.616309D-01 - MO Center= 9.9D-05, 2.7D-03, -1.7D-04, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.721158D-01 + MO Center= -2.8D-01, 2.9D-01, -9.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.335478 5 Li s 131 -16.537051 7 Li s - 32 4.532368 2 H s 52 -4.323986 4 H s - 65 -3.818171 5 Li s 123 3.642424 7 Li s - 68 -2.717515 5 Li pz 126 -2.684884 7 Li pz - 66 2.482369 5 Li px 124 2.445108 7 Li px + 67 4.736543 5 Li py 125 -4.745030 7 Li py + 7 4.706121 1 Li px 124 -4.699967 7 Li px + 85 -2.803742 5 Li dxz 143 2.802695 7 Li dxz + 28 -2.782980 1 Li dyz 145 2.784033 7 Li dyz + 66 -2.443063 5 Li px 95 2.449247 6 Li px - Vector 80 Occ=0.000000D+00 E= 3.616346D-01 - MO Center= 1.8D-03, -1.3D-03, 2.2D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.721178D-01 + MO Center= 2.9D-01, -2.7D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.176183 6 Li s 131 -10.170764 7 Li s - 73 -7.874567 5 Li s 42 5.273075 3 H s - 94 -4.444071 6 Li s 96 -2.842142 6 Li py - 52 -2.658224 4 H s 125 -2.405451 7 Li py - 67 -2.307772 5 Li py 123 2.240159 7 Li s + 9 5.055603 1 Li pz 68 -5.049655 5 Li pz + 66 -4.231331 5 Li px 95 4.228605 6 Li px + 8 -4.070849 1 Li py 96 4.064653 6 Li py + 25 -2.990360 1 Li dxy 84 2.991204 5 Li dxy + 87 2.499686 5 Li dyz 116 -2.500295 6 Li dyz - Vector 81 Occ=0.000000D+00 E= 4.436212D-01 - MO Center= -1.7D-06, 3.6D-07, -4.3D-05, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.412406D-01 + MO Center= 1.2D-04, 1.1D-05, -5.3D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.216467 1 Li s 65 3.216394 5 Li s - 94 3.216136 6 Li s 123 3.216212 7 Li s - 24 -1.448897 1 Li dxx 27 -1.448859 1 Li dyy - 29 -1.448905 1 Li dzz 83 -1.448873 5 Li dxx - 86 -1.448841 5 Li dyy 88 -1.448779 5 Li dzz + 6 3.409528 1 Li s 65 3.409955 5 Li s + 94 3.409910 6 Li s 123 3.409562 7 Li s + 24 -1.554851 1 Li dxx 27 -1.554777 1 Li dyy + 29 -1.554729 1 Li dzz 83 -1.554887 5 Li dxx + 86 -1.554890 5 Li dyy 88 -1.554937 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.739928D-01 - MO Center= 3.5D-02, 3.4D-02, 5.9D-01, r^2= 8.8D+00 + Vector 82 Occ=0.000000D+00 E= 4.745224D-01 + MO Center= -3.3D-01, 8.3D-03, -8.1D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.668349 1 Li s 73 -12.897789 5 Li s - 149 4.637860 8 H s 32 -4.375529 2 H s - 150 -3.603176 8 H s 33 3.399393 2 H s - 6 -1.759819 1 Li s 65 1.660517 5 Li s - 15 1.563976 1 Li px 16 1.571013 1 Li py + 102 -8.297119 6 Li s 73 8.096104 5 Li s + 42 -4.262612 3 H s 32 4.159380 2 H s + 98 3.286950 6 Li s 43 3.247196 3 H s + 69 -3.207419 5 Li s 33 -3.168556 2 H s + 94 2.021190 6 Li s 65 -1.972270 5 Li s - Vector 83 Occ=0.000000D+00 E= 4.739930D-01 - MO Center= 1.1D-01, -1.8D-01, -1.9D-02, r^2= 9.1D+00 + Vector 83 Occ=0.000000D+00 E= 4.745241D-01 + MO Center= 4.7D-02, 1.6D-01, 1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 11.661752 7 Li s 73 -9.800593 5 Li s - 14 -8.673193 1 Li s 102 6.812077 6 Li s - 52 3.955859 4 H s 32 -3.323585 2 H s - 53 -3.073341 4 H s 149 -2.942634 8 H s - 33 2.581946 2 H s 42 2.310802 3 H s + 14 8.465592 1 Li s 73 -5.532383 5 Li s + 102 -5.232214 6 Li s 149 4.339400 8 H s + 10 -3.346047 1 Li s 150 -3.305567 8 H s + 32 -2.839604 2 H s 42 -2.682145 3 H s + 131 2.299018 7 Li s 69 2.188687 5 Li s - Vector 84 Occ=0.000000D+00 E= 4.739932D-01 - MO Center= -1.5D-01, 1.5D-01, -5.7D-01, r^2= 8.8D+00 + Vector 84 Occ=0.000000D+00 E= 4.745268D-01 + MO Center= 2.9D-01, -1.6D-01, -1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.794077 6 Li s 131 -11.360089 7 Li s - 42 5.017407 3 H s 43 -3.897939 3 H s - 52 -3.852507 4 H s 53 2.992877 4 H s - 94 -1.904565 6 Li s 14 -1.741855 1 Li s - 73 -1.692116 5 Li s 103 -1.660891 6 Li px + 131 9.801537 7 Li s 14 -5.448951 1 Li s + 52 5.020947 4 H s 127 -3.874181 7 Li s + 53 -3.824952 4 H s 149 -2.787901 8 H s + 123 -2.382949 7 Li s 73 -2.176226 5 Li s + 102 -2.176345 6 Li s 10 2.150904 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.791745D-01 - MO Center= 8.6D-05, 1.0D-04, 6.2D-05, r^2= 9.0D+00 + Vector 85 Occ=0.000000D+00 E= 4.794627D-01 + MO Center= -5.0D-01, -1.4D-01, -1.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.292466 1 Li px 66 -1.292477 5 Li px - 95 -1.292356 6 Li px 124 1.292814 7 Li px - 24 1.117971 1 Li dxx 83 1.118149 5 Li dxx - 112 1.117853 6 Li dxx 141 1.118484 7 Li dxx - 8 -0.983243 1 Li py 67 0.983273 5 Li py + 14 7.882367 1 Li s 131 -5.962900 7 Li s + 10 5.756563 1 Li s 127 -4.341918 7 Li s + 27 -2.101206 1 Li dyy 29 -2.081869 1 Li dzz + 24 -1.895608 1 Li dxx 144 1.653501 7 Li dyy + 146 1.634334 7 Li dzz 149 1.580447 8 H s - Vector 86 Occ=0.000000D+00 E= 4.791745D-01 - MO Center= 4.5D-05, 6.0D-05, 1.2D-04, r^2= 9.0D+00 + Vector 86 Occ=0.000000D+00 E= 4.794663D-01 + MO Center= 3.0D-02, 3.5D-01, -7.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.313962 1 Li pz 68 1.314090 5 Li pz - 97 -1.313770 6 Li pz 126 -1.313854 7 Li pz - 29 1.136884 1 Li dzz 88 1.136592 5 Li dzz - 117 1.136401 6 Li dzz 146 1.136597 7 Li dzz - 8 -0.924539 1 Li py 67 0.924768 5 Li py + 73 6.835610 5 Li s 131 -6.024422 7 Li s + 69 4.987474 5 Li s 127 -4.393672 7 Li s + 14 -3.271128 1 Li s 102 2.459972 6 Li s + 10 -2.384945 1 Li s 83 -1.940973 5 Li dxx + 98 1.791867 6 Li s 141 1.753393 7 Li dxx - Vector 87 Occ=0.000000D+00 E= 4.882494D-01 - MO Center= -4.6D-02, 4.8D-02, 6.8D-01, r^2= 8.3D+00 + Vector 87 Occ=0.000000D+00 E= 4.794708D-01 + MO Center= 4.7D-01, -2.1D-01, 2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -7.273992 7 Li s 98 6.788744 6 Li s - 131 -5.153141 7 Li s 102 4.810401 6 Li s - 141 2.400087 7 Li dxx 144 2.392982 7 Li dyy - 112 -2.253357 6 Li dxx 115 -2.245743 6 Li dyy - 146 2.217719 7 Li dzz 117 -2.044296 6 Li dzz + 102 8.269585 6 Li s 98 6.027248 6 Li s + 73 -5.157697 5 Li s 69 -3.764208 5 Li s + 115 -2.175735 6 Li dyy 117 -2.160269 6 Li dzz + 112 -2.026689 6 Li dxx 131 -1.751128 7 Li s + 42 1.654795 3 H s 86 1.460562 5 Li dyy - Vector 88 Occ=0.000000D+00 E= 4.882503D-01 - MO Center= 4.5D-01, 3.7D-01, -1.6D-01, r^2= 8.5D+00 + Vector 88 Occ=0.000000D+00 E= 4.890251D-01 + MO Center= -1.5D-04, -7.1D-05, -4.8D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.768201 5 Li s 73 5.503355 5 Li s - 98 -4.707530 6 Li s 127 -3.977197 7 Li s - 102 -3.338090 6 Li s 131 -2.817916 7 Li s - 88 -2.591308 5 Li dzz 86 -2.457669 5 Li dyy - 83 -2.437674 5 Li dxx 68 -2.219888 5 Li pz + 7 1.148173 1 Li px 66 -1.147449 5 Li px + 95 -1.147452 6 Li px 124 1.148105 7 Li px + 24 0.974788 1 Li dxx 83 0.974413 5 Li dxx + 112 0.974371 6 Li dxx 141 0.974607 7 Li dxx + 8 -0.689362 1 Li py 67 0.689062 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.882536D-01 - MO Center= -4.1D-01, -4.2D-01, -5.2D-01, r^2= 8.2D+00 + Vector 89 Occ=0.000000D+00 E= 4.890251D-01 + MO Center= -8.7D-05, 1.6D-05, -3.7D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.576689 1 Li s 14 6.079953 1 Li s - 69 -3.727270 5 Li s 24 -2.767884 1 Li dxx - 27 -2.765174 1 Li dyy 29 -2.730692 1 Li dzz - 73 -2.645234 5 Li s 98 -2.473841 6 Li s - 127 -2.375717 7 Li s 7 -1.924920 1 Li px + 9 1.060675 1 Li pz 68 1.060662 5 Li pz + 97 -1.060562 6 Li pz 126 -1.060469 7 Li pz + 8 -0.927348 1 Li py 67 0.927579 5 Li py + 96 -0.927281 6 Li py 125 0.927577 7 Li py + 29 0.900485 1 Li dzz 88 0.900583 5 Li dzz - Vector 90 Occ=0.000000D+00 E= 5.081345D-01 - MO Center= -3.9D-07, -2.5D-06, 1.5D-05, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 5.130321D-01 + MO Center= 3.5D-04, 6.8D-05, 5.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.963333 2 H s 43 6.963233 3 H s - 53 6.963266 4 H s 150 6.963384 8 H s - 10 -4.958898 1 Li s 69 -4.958939 5 Li s - 98 -4.958744 6 Li s 127 -4.958753 7 Li s - 32 -3.367535 2 H s 42 -3.367506 3 H s + 33 6.746866 2 H s 43 6.746961 3 H s + 53 6.748006 4 H s 150 6.748398 8 H s + 10 -4.654909 1 Li s 69 -4.654635 5 Li s + 98 -4.654585 6 Li s 127 -4.654769 7 Li s + 32 -3.443488 2 H s 42 -3.443627 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.171375D-01 + MO Center= -3.1D-01, -1.8D-01, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.309775 1 Li px 124 -2.307184 7 Li px + 28 -2.250039 1 Li dyz 145 2.249654 7 Li dyz + 97 1.973937 6 Li pz 126 -1.976179 7 Li pz + 113 -1.923964 6 Li dxy 142 1.924325 7 Li dxy + 8 -1.782613 1 Li py 96 1.781317 6 Li py + + Vector 92 Occ=0.000000D+00 E= 5.171382D-01 + MO Center= -3.2D-03, 3.4D-01, -4.8D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 2.485224 5 Li py 125 -2.486855 7 Li py + 85 -2.422119 5 Li dxz 143 2.422437 7 Li dxz + 9 -1.499592 1 Li pz 68 1.499550 5 Li pz + 97 -1.471634 6 Li pz 126 1.471292 7 Li pz + 25 1.461173 1 Li dxy 84 -1.461193 5 Li dxy + + Vector 93 Occ=0.000000D+00 E= 5.171389D-01 + MO Center= 3.1D-01, -1.7D-01, -2.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.324845 5 Li px 95 -2.325521 6 Li px + 87 -2.265251 5 Li dyz 116 2.265307 6 Li dyz + 9 -1.973063 1 Li pz 68 1.971573 5 Li pz + 25 1.921953 1 Li dxy 84 -1.921771 5 Li dxy + 8 1.734498 1 Li py 96 -1.732327 6 Li py + + Vector 94 Occ=0.000000D+00 E= 5.816571D-01 + MO Center= -3.1D-02, -2.9D-02, -6.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.091465 1 Li s 65 -3.841781 5 Li s + 8 3.368342 1 Li py 7 3.273026 1 Li px + 67 2.737654 5 Li py 66 2.642546 5 Li px + 14 -2.612014 1 Li s 9 2.436750 1 Li pz + 125 2.018911 7 Li py 95 1.840877 6 Li px + + Vector 95 Occ=0.000000D+00 E= 5.816695D-01 + MO Center= 1.1D-02, 4.8D-02, -4.2D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.034202 5 Li s 123 -4.428198 7 Li s + 68 3.648857 5 Li pz 126 3.479129 7 Li pz + 97 2.928964 6 Li pz 9 2.759283 1 Li pz + 94 -2.461249 6 Li s 66 -2.245213 5 Li px + 73 -2.158886 5 Li s 124 -2.076160 7 Li px + + Vector 96 Occ=0.000000D+00 E= 5.816795D-01 + MO Center= 2.0D-02, -1.8D-02, 7.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.816532 6 Li s 123 -4.428733 7 Li s + 96 3.346162 6 Li py 95 -3.239529 6 Li px + 125 2.957477 7 Li py 124 -2.852122 7 Li px + 102 -2.506031 6 Li s 97 -2.078968 6 Li pz + 67 1.958684 5 Li py 131 1.900319 7 Li s + + Vector 97 Occ=0.000000D+00 E= 6.815919D-01 + MO Center= 1.7D-01, 1.5D-01, -2.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 29.089025 5 Li s 14 -16.020996 1 Li s + 102 -8.056887 6 Li s 66 6.004845 5 Li px + 67 6.004028 5 Li py 68 -6.005600 5 Li pz + 131 -5.011195 7 Li s 65 -4.388684 5 Li s + 88 -3.379762 5 Li dzz 32 -3.340427 2 H s + + Vector 98 Occ=0.000000D+00 E= 6.816021D-01 + MO Center= -7.1D-03, -2.9D-01, -4.3D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.026134 1 Li s 102 -23.492799 6 Li s + 131 -6.099574 7 Li s 73 5.566302 5 Li s + 7 -4.942407 1 Li px 8 -4.944716 1 Li py + 9 -4.940696 1 Li pz 95 -4.846196 6 Li px + 96 4.848969 6 Li py 97 -4.844633 6 Li pz + + Vector 99 Occ=0.000000D+00 E= 6.816106D-01 + MO Center= -1.6D-01, 1.4D-01, 2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 28.911102 7 Li s 102 -16.690707 6 Li s + 14 -8.124240 1 Li s 124 -5.956613 7 Li px + 125 5.956441 7 Li py 126 5.958157 7 Li pz + 123 -4.355026 7 Li s 73 -4.096133 5 Li s + 95 -3.442697 6 Li px 96 3.441939 6 Li py + + Vector 100 Occ=0.000000D+00 E= 8.844300D-01 + MO Center= 2.3D-01, 5.7D-02, 5.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.585150 1 Li s 127 -4.349991 7 Li s + 149 4.023272 8 H s 52 -3.133470 4 H s + 14 2.681204 1 Li s 131 -2.096284 7 Li s + 13 1.131805 1 Li pz 12 1.104727 1 Li py + 130 1.003880 7 Li pz 124 -0.984305 7 Li px + + Vector 101 Occ=0.000000D+00 E= 8.844339D-01 + MO Center= -9.2D-03, 3.7D-02, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.764905 6 Li s 127 -4.247244 7 Li s + 42 3.431827 3 H s 52 -3.059067 4 H s + 10 -2.500384 1 Li s 102 2.300620 6 Li s + 131 -2.047099 7 Li s 69 1.982985 5 Li s + 149 -1.800853 8 H s 32 1.428422 2 H s + + Vector 102 Occ=0.000000D+00 E= 8.844385D-01 + MO Center= -2.1D-01, -9.1D-02, 8.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.833542 5 Li s 32 4.201104 2 H s + 98 -3.866379 6 Li s 73 2.818932 5 Li s + 42 -2.784408 3 H s 102 -1.868132 6 Li s + 72 1.145989 5 Li pz 71 -1.119187 5 Li py + 127 -1.108178 7 Li s 95 1.029141 6 Li px + + Vector 103 Occ=0.000000D+00 E= 8.855690D-01 + MO Center= 5.7D-02, 2.9D-02, -3.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.520227 1 Li px 124 -1.517416 7 Li px + 8 -1.164838 1 Li py 96 1.162158 6 Li py + 97 1.074495 6 Li pz 126 -1.076675 7 Li pz + 24 0.992666 1 Li dxx 141 -0.989695 7 Li dxx + 27 -0.760460 1 Li dyy 115 0.757728 6 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.855691D-01 + MO Center= 1.2D-03, -3.5D-03, 5.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.510388 1 Li pz 68 -1.509678 5 Li pz + 67 -1.050985 5 Li py 125 1.051203 7 Li py + 8 -0.995123 1 Li py 96 0.995344 6 Li py + 29 0.985396 1 Li dzz 88 -0.984882 5 Li dzz + 86 0.685454 5 Li dyy 144 -0.685811 7 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.855694D-01 + MO Center= -6.6D-02, -2.9D-02, -2.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.530537 5 Li px 95 -1.531992 6 Li px + 67 -1.126714 5 Li py 125 1.129397 7 Li py + 97 1.059360 6 Li pz 126 -1.061629 7 Li pz + 83 -0.997639 5 Li dxx 112 0.999627 6 Li dxx + 86 0.734614 5 Li dyy 144 -0.737351 7 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.995876D-01 + MO Center= 2.4D-05, 1.2D-05, 3.3D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.100996 1 Li s 65 3.101035 5 Li s + 94 3.100622 6 Li s 123 3.100762 7 Li s + 24 -1.308855 1 Li dxx 27 -1.308787 1 Li dyy + 29 -1.308772 1 Li dzz 83 -1.308829 5 Li dxx + 86 -1.308770 5 Li dyy 88 -1.308924 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.727909D-01 + MO Center= -1.5D-05, -3.2D-06, -2.7D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.790233 1 Li dzz 88 0.790201 5 Li dzz + 117 0.790174 6 Li dzz 146 0.790242 7 Li dzz + 27 -0.691828 1 Li dyy 86 -0.691815 5 Li dyy + 115 -0.691832 6 Li dyy 144 -0.691838 7 Li dyy + 9 0.596759 1 Li pz 68 0.596702 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.727909D-01 + MO Center= 2.8D-06, 1.3D-07, -2.4D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.855677 1 Li dxx 83 0.855614 5 Li dxx + 112 0.855680 6 Li dxx 141 0.855655 7 Li dxx + 7 0.646183 1 Li px 66 -0.645973 5 Li px + 95 -0.646144 6 Li px 124 0.646142 7 Li px + 27 -0.513053 1 Li dyy 86 -0.513043 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.033701D+00 + MO Center= 3.9D-02, 1.6D-02, 1.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.080149 8 H s 6 1.493889 1 Li s + 52 -1.418979 4 H s 150 -1.375650 8 H s + 123 -1.019053 7 Li s 53 0.938422 4 H s + 10 -0.838269 1 Li s 14 0.738134 1 Li s + 57 0.616281 4 H px 127 0.571727 7 Li s + + Vector 110 Occ=0.000000D+00 E= 1.033701D+00 + MO Center= -2.4D-03, 5.0D-03, -3.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.798141 3 H s 52 -1.629943 4 H s + 94 1.291342 6 Li s 43 -1.189158 3 H s + 123 -1.170540 7 Li s 53 1.077928 4 H s + 98 -0.724407 6 Li s 149 -0.669575 8 H s + 127 0.656716 7 Li s 102 0.639718 6 Li s + + Vector 111 Occ=0.000000D+00 E= 1.033702D+00 + MO Center= -3.7D-02, -2.1D-02, 1.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.155961 2 H s 65 1.548366 5 Li s + 33 -1.425758 2 H s 42 -1.226014 3 H s + 94 -0.880510 6 Li s 69 -0.868488 5 Li s + 43 0.810761 3 H s 73 0.766360 5 Li s + 47 -0.615971 3 H px 58 -0.550502 4 H py + + Vector 112 Occ=0.000000D+00 E= 1.071202D+00 + MO Center= 1.9D-06, 5.6D-06, 3.6D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.706539 1 Li dxy 78 0.706539 5 Li dxy + 107 -0.706542 6 Li dxy 136 -0.706542 7 Li dxy + 20 -0.598575 1 Li dxz 79 0.598588 5 Li dxz + 108 -0.598581 6 Li dxz 137 0.598588 7 Li dxz + 25 -0.449228 1 Li dxy 84 -0.449235 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.071202D+00 + MO Center= 1.2D-05, 2.4D-06, 5.5D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.753504 1 Li dyz 81 -0.753522 5 Li dyz + 110 -0.753520 6 Li dyz 139 0.753508 7 Li dyz + 28 -0.479109 1 Li dyz 87 0.479108 5 Li dyz + 116 0.479115 6 Li dyz 145 -0.479073 7 Li dyz + 20 -0.470250 1 Li dxz 79 0.470254 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.170605D+00 + MO Center= -7.0D-02, -2.7D-02, -2.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.063611 1 Li s 131 -4.104606 7 Li s + 8 -1.380562 1 Li py 9 -1.380356 1 Li pz + 7 -1.370764 1 Li px 25 -1.313766 1 Li dxy + 26 -1.318437 1 Li dxz 10 -1.203167 1 Li s + 28 -1.060350 1 Li dyz 142 -1.023470 7 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.170606D+00 + MO Center= -4.2D-03, 3.8D-02, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.941593 7 Li s 73 -4.160350 5 Li s + 102 -2.970668 6 Li s 14 2.189433 1 Li s + 145 -1.318606 7 Li dyz 87 -1.202840 5 Li dyz + 124 -1.135842 7 Li px 125 1.116169 7 Li py + 126 1.119850 7 Li pz 116 -1.025552 6 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.170606D+00 + MO Center= 7.4D-02, -1.1D-02, 1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.635249 6 Li s 73 -4.807396 5 Li s + 96 -1.287953 6 Li py 97 1.287199 6 Li pz + 95 1.273991 6 Li px 114 -1.277386 6 Li dxz + 113 1.256305 6 Li dxy 85 -1.154766 5 Li dxz + 84 1.133716 5 Li dxy 98 -1.122135 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.246856D+00 + MO Center= 6.7D-06, 7.4D-06, 5.7D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.225562 1 Li s 65 4.226045 5 Li s + 94 4.225968 6 Li s 123 4.225912 7 Li s + 33 2.226224 2 H s 43 2.226210 3 H s + 53 2.226266 4 H s 150 2.226206 8 H s + 32 -1.740379 2 H s 42 -1.740378 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.307854D+00 + MO Center= 5.1D-01, 2.5D-01, -2.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.421039 5 Li s 94 -6.588057 6 Li s + 73 -5.923535 5 Li s 102 3.744450 6 Li s + 69 3.193516 5 Li s 123 -2.698425 7 Li s + 83 -2.327038 5 Li dxx 86 -2.193866 5 Li dyy + 88 -2.140182 5 Li dzz 98 -2.018616 6 Li s + + Vector 119 Occ=0.000000D+00 E= 1.307855D+00 + MO Center= -5.3D-02, 8.5D-02, 5.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.247091 7 Li s 94 -8.135953 6 Li s + 131 -5.262250 7 Li s 102 4.627272 6 Li s + 127 2.832814 7 Li s 65 -2.587987 5 Li s + 98 -2.493281 6 Li s 146 -2.143190 7 Li dzz + 117 1.957233 6 Li dzz 144 -1.953220 7 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.307858D+00 + MO Center= -4.6D-01, -3.4D-01, -3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.814377 1 Li s 14 -6.160476 1 Li s + 123 -5.258524 7 Li s 10 3.313072 1 Li s + 94 -3.292199 6 Li s 131 2.991699 7 Li s + 24 -2.360415 1 Li dxx 27 -2.293138 1 Li dyy + 29 -2.257947 1 Li dzz 65 -2.264878 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.319550D+00 + MO Center= -3.2D-02, -2.6D-02, 2.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.589713 6 Li pz 126 -1.589659 7 Li pz + 113 -1.162533 6 Li dxy 142 1.162541 7 Li dxy + 7 0.959677 1 Li px 124 -0.959030 7 Li px + 107 0.833350 6 Li dxy 136 -0.833333 7 Li dxy + 66 0.799057 5 Li px 95 -0.798387 6 Li px + + Vector 122 Occ=0.000000D+00 E= 1.319550D+00 + MO Center= -3.6D-02, 1.1D-01, -6.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.323889 5 Li py 125 -1.324575 7 Li py + 7 1.181609 1 Li px 124 -1.181404 7 Li px + 66 -1.039192 5 Li px 95 1.039478 6 Li px + 85 -0.968651 5 Li dxz 143 0.968640 7 Li dxz + 8 -0.897078 1 Li py 96 0.896447 6 Li py + + Vector 123 Occ=0.000000D+00 E= 1.319550D+00 + MO Center= 6.8D-02, -8.2D-02, -2.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.568021 1 Li pz 68 -1.567082 5 Li pz + 25 -1.147169 1 Li dxy 84 1.147265 5 Li dxy + 8 -1.067284 1 Li py 96 1.066568 6 Li py + 66 -0.922298 5 Li px 95 0.921815 6 Li px + 19 0.822345 1 Li dxy 78 -0.822394 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.321113D+00 + MO Center= -1.7D-05, -1.8D-05, -1.3D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.491593 1 Li dxx 77 0.491613 5 Li dxx + 106 0.491534 6 Li dxx 135 0.491470 7 Li dxx + 21 -0.361344 1 Li dyy 37 -0.361475 2 H px + 47 -0.361504 3 H px 57 0.361519 4 H px + 80 -0.361298 5 Li dyy 109 -0.361304 6 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.321113D+00 + MO Center= -8.4D-05, 2.4D-05, -2.6D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.492396 1 Li dzz 82 0.492385 5 Li dzz + 111 0.492452 6 Li dzz 140 0.492417 7 Li dzz + 39 0.362142 2 H pz 49 -0.362143 3 H pz + 59 -0.362099 4 H pz 156 0.362126 8 H pz + 21 -0.359033 1 Li dyy 80 -0.359002 5 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.393198D+00 + MO Center= -3.7D-01, -1.2D-01, 1.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.876413 1 Li dyz 145 -0.876419 7 Li dyz + 7 -0.772131 1 Li px 124 0.771961 7 Li px + 18 0.605505 1 Li dxx 22 -0.602758 1 Li dyz + 135 -0.605425 7 Li dxx 26 -0.601983 1 Li dxz + 114 0.602003 6 Li dxz 139 0.602763 7 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.393198D+00 + MO Center= 6.4D-02, -1.2D-01, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.850698 1 Li dxy 84 -0.850717 5 Li dxy + 9 -0.749483 1 Li pz 68 0.749298 5 Li pz + 26 -0.656061 1 Li dxz 114 0.656074 6 Li dxz + 19 -0.585076 1 Li dxy 23 0.587669 1 Li dzz + 78 0.585082 5 Li dxy 82 -0.587685 5 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.393199D+00 + MO Center= 3.1D-01, 2.3D-01, 2.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.795518 5 Li dyz 116 -0.795530 6 Li dyz + 85 -0.706757 5 Li dxz 143 0.706759 7 Li dxz + 66 -0.700920 5 Li px 95 0.700869 6 Li px + 113 0.677098 6 Li dxy 142 -0.677100 7 Li dxy + 67 0.622599 5 Li py 125 -0.622659 7 Li py + + Vector 129 Occ=0.000000D+00 E= 1.491696D+00 + MO Center= -4.6D-01, -3.1D-01, 4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.929170 5 Li s 65 5.026416 5 Li s + 102 -3.937515 6 Li s 14 -3.399964 1 Li s + 94 -2.215629 6 Li s 6 -1.912289 1 Li s + 83 -1.818527 5 Li dxx 88 -1.802707 5 Li dzz + 86 -1.749806 5 Li dyy 33 -1.735076 2 H s + + Vector 130 Occ=0.000000D+00 E= 1.491697D+00 + MO Center= 8.4D-03, 6.2D-01, 9.1D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.442486 1 Li s 102 -7.337187 6 Li s + 6 4.186590 1 Li s 94 -4.128540 6 Li s + 27 -1.633486 1 Li dyy 115 1.616886 6 Li dyy + 150 -1.445539 8 H s 29 -1.429131 1 Li dzz + 43 1.425236 3 H s 24 -1.411220 1 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.491698D+00 + MO Center= 4.5D-01, -3.0D-01, -4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 8.917485 7 Li s 123 5.014934 7 Li s + 14 -3.889769 1 Li s 102 -3.564370 6 Li s + 6 -2.187591 1 Li s 94 -2.004804 6 Li s + 141 -1.813266 7 Li dxx 146 -1.803815 7 Li dzz + 144 -1.742256 7 Li dyy 53 -1.731562 4 H s + + Vector 132 Occ=0.000000D+00 E= 1.535492D+00 + MO Center= 1.8D-05, 5.7D-06, -5.2D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.177220 1 Li s 65 14.176893 5 Li s + 94 14.176403 6 Li s 123 14.176253 7 Li s + 24 -4.710143 1 Li dxx 27 -4.710075 1 Li dyy + 29 -4.710049 1 Li dzz 83 -4.709952 5 Li dxx + 86 -4.709932 5 Li dyy 88 -4.709999 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.660668D+00 + MO Center= -8.5D-05, 2.0D-06, -7.1D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.960949 1 Li s 65 4.957222 5 Li s + 94 4.953335 6 Li s 123 4.956977 7 Li s + 24 -1.670558 1 Li dxx 27 -1.670520 1 Li dyy + 29 -1.670531 1 Li dzz 83 -1.668935 5 Li dxx + 86 -1.668948 5 Li dyy 88 -1.668988 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.692838D+00 + MO Center= -7.5D-01, -4.7D-01, -5.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.988342 1 Li s 14 14.152252 1 Li s + 123 -8.403361 7 Li s 27 -7.859353 1 Li dyy + 24 -7.819032 1 Li dxx 29 -7.844996 1 Li dzz + 131 -7.001795 7 Li s 65 -5.183650 5 Li s + 73 -4.316072 5 Li s 144 3.942981 7 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.692859D+00 + MO Center= -6.3D-02, 8.4D-01, 9.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -14.376540 7 Li s 65 13.116105 5 Li s + 131 -11.979948 7 Li s 73 10.928106 5 Li s + 141 6.693941 7 Li dxx 146 6.645404 7 Li dzz + 144 6.568975 7 Li dyy 83 -6.118873 5 Li dxx + 88 -6.070301 5 Li dzz 86 -5.973537 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.692873D+00 + MO Center= 8.1D-01, -3.7D-01, 4.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.535028 6 Li s 102 13.781429 6 Li s + 65 -9.966273 5 Li s 73 -8.302061 5 Li s + 115 -7.660974 6 Li dyy 117 -7.640112 6 Li dzz + 112 -7.596658 6 Li dxx 86 4.664194 5 Li dyy + 88 4.643380 5 Li dzz 123 -4.574789 7 Li s + + Vector 137 Occ=0.000000D+00 E= 2.609932D+00 + MO Center= -3.7D-05, -1.8D-06, -7.1D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.265487 2 H s 43 2.265488 3 H s + 53 2.265499 4 H s 150 2.265489 8 H s + 10 -1.597801 1 Li s 69 -1.597874 5 Li s + 98 -1.597836 6 Li s 127 -1.597874 7 Li s + 6 1.472941 1 Li s 65 1.472844 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.703712D+00 + MO Center= -9.5D-01, -3.0D-01, 2.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.249127 5 Li s 102 -6.064273 6 Li s + 31 -2.128723 2 H s 32 1.830648 2 H s + 33 -1.610395 2 H s 41 1.564836 3 H s + 42 -1.345735 3 H s 30 1.318988 2 H s + 131 -1.300933 7 Li s 43 1.183858 3 H s + + Vector 139 Occ=0.000000D+00 E= 2.703715D+00 + MO Center= 1.2D-02, -3.5D-02, -6.0D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.653652 7 Li s 102 6.462122 6 Li s + 73 3.361432 5 Li s 14 -3.169905 1 Li s + 51 1.716306 4 H s 41 -1.666947 3 H s + 52 -1.476010 4 H s 42 1.433520 3 H s + 53 1.298576 4 H s 43 -1.261025 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.703718D+00 + MO Center= 9.4D-01, 3.4D-01, 3.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.351457 1 Li s 131 -5.881820 7 Li s + 148 -2.153603 8 H s 149 1.852058 8 H s + 150 -1.629409 8 H s 51 1.516717 4 H s + 102 -1.404610 6 Li s 147 1.334393 8 H s + 52 -1.304336 4 H s 10 1.199189 1 Li s + + Vector 141 Occ=0.000000D+00 E= 4.138388D+00 + MO Center= -4.1D-01, -3.5D-01, -2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.679866 5 Li px 95 -0.679803 6 Li px + 67 -0.635301 5 Li py 125 0.635175 7 Li py + 34 0.573435 2 H px 44 -0.573510 3 H px + 35 -0.535803 2 H py 55 0.536016 4 H py + 97 0.510147 6 Li pz 126 -0.510069 7 Li pz + + Vector 142 Occ=0.000000D+00 E= 4.138388D+00 + MO Center= 5.0D-01, 1.8D-01, -2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.739484 1 Li px 124 -0.739621 7 Li px + 54 -0.623854 4 H px 151 0.624078 8 H px + 97 0.527878 6 Li pz 126 -0.527757 7 Li pz + 8 -0.485290 1 Li py 96 0.485429 6 Li py + 57 0.481662 4 H px 154 -0.481834 8 H px + + Vector 143 Occ=0.000000D+00 E= 4.138388D+00 + MO Center= -9.1D-02, 1.7D-01, 4.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.720772 1 Li pz 68 -0.720851 5 Li pz + 36 -0.608044 2 H pz 153 0.608178 8 H pz + 8 -0.567249 1 Li py 96 0.567298 6 Li py + 45 0.478537 3 H py 152 -0.478622 8 H py + 39 0.469460 2 H pz 156 -0.469563 8 H pz + + Vector 144 Occ=0.000000D+00 E= 4.141303D+00 + MO Center= -4.3D-01, -1.5D-01, -1.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.021376 1 Li s 131 -2.124483 7 Li s + 10 1.706003 1 Li s 127 -1.199405 7 Li s + 6 -1.155460 1 Li s 123 0.812386 7 Li s + 149 0.742734 8 H s 36 0.568261 2 H pz + 45 0.565626 3 H py 52 -0.522183 4 H s + + Vector 145 Occ=0.000000D+00 E= 4.141303D+00 + MO Center= -2.6D-02, 1.4D-01, 1.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.453927 7 Li s 102 -1.840205 6 Li s + 73 -1.798613 5 Li s 127 1.385484 7 Li s + 14 1.184892 1 Li s 98 -1.038868 6 Li s + 69 -1.015547 5 Li s 123 -0.938349 7 Li s + 94 0.703634 6 Li s 65 0.687826 5 Li s + + Vector 146 Occ=0.000000D+00 E= 4.141304D+00 + MO Center= 4.5D-01, 5.5D-03, -5.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.666302 5 Li s 102 -2.634008 6 Li s + 69 1.505379 5 Li s 98 -1.487112 6 Li s + 65 -1.019552 5 Li s 94 1.007176 6 Li s + 32 0.655355 2 H s 42 -0.647408 3 H s + 55 -0.543915 4 H py 153 0.542456 8 H pz + + Vector 147 Occ=0.000000D+00 E= 4.215290D+00 + MO Center= 2.3D-06, -1.2D-07, -6.6D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.529529 2 H px 44 0.529551 3 H px + 54 -0.529530 4 H px 151 -0.529533 8 H px + 37 -0.447483 2 H px 47 -0.447502 3 H px + 57 0.447484 4 H px 154 0.447487 8 H px + 35 -0.336634 2 H py 45 0.336621 3 H py + + Vector 148 Occ=0.000000D+00 E= 4.215290D+00 + MO Center= -1.6D-05, -6.5D-06, -1.7D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.500086 2 H pz 46 -0.500081 3 H pz + 56 -0.500084 4 H pz 153 0.500077 8 H pz + 39 -0.422602 2 H pz 49 0.422598 3 H pz + 59 0.422600 4 H pz 156 -0.422595 8 H pz + 35 0.417105 2 H py 45 -0.417106 3 H py + + Vector 149 Occ=0.000000D+00 E= 4.224492D+00 + MO Center= 8.8D-01, 2.8D-01, 2.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.855703 8 H s 52 -1.367066 4 H s + 6 1.308803 1 Li s 123 -0.964153 7 Li s + 150 -0.824383 8 H s 7 0.661912 1 Li px + 151 0.639367 8 H px 53 0.607315 4 H s + 124 -0.578460 7 Li px 152 0.565921 8 H py + + Vector 150 Occ=0.000000D+00 E= 4.224493D+00 + MO Center= -2.4D-03, 7.4D-03, -5.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.471949 3 H s 52 -1.462169 4 H s + 94 1.038128 6 Li s 123 -1.031220 7 Li s + 149 -0.758652 8 H s 32 0.748866 2 H s + 43 -0.653920 3 H s 53 0.649562 4 H s + 97 -0.565467 6 Li pz 126 0.563804 7 Li pz + + Vector 151 Occ=0.000000D+00 E= 4.224493D+00 + MO Center= -8.8D-01, -2.9D-01, 2.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867752 2 H s 42 -1.348011 3 H s + 65 1.317264 5 Li s 94 -0.950711 6 Li s + 33 -0.829754 2 H s 66 -0.663189 5 Li px + 34 -0.641577 2 H px 43 0.598852 3 H s + 95 0.574470 6 Li px 37 0.570510 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.255332D+00 + MO Center= -7.9D-06, -4.2D-06, -4.8D-06, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.210977 2 H s 43 1.210979 3 H s + 53 1.210988 4 H s 150 1.210983 8 H s + 32 -1.080564 2 H s 42 -1.080565 3 H s + 52 -1.080562 4 H s 149 -1.080550 8 H s + 6 1.021080 1 Li s 65 1.021036 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.488884D+00 + MO Center= -7.3D-01, -4.7D-01, -4.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.992103 1 Li s 14 -2.155483 1 Li s + 123 -1.528733 7 Li s 1 -1.413254 1 Li s + 2 1.386296 1 Li s 131 1.101012 7 Li s + 10 -0.959175 1 Li s 65 -0.761257 5 Li s + 118 0.722079 7 Li s 119 -0.708306 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.488884D+00 + MO Center= 5.0D-01, 7.2D-01, -3.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.940440 5 Li s 73 -2.116868 5 Li s + 123 -1.598764 7 Li s 60 -1.388886 5 Li s + 61 1.362398 5 Li s 131 1.151650 7 Li s + 94 -1.031010 6 Li s 69 -0.942568 5 Li s + 118 0.755155 7 Li s 102 0.742162 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.488884D+00 + MO Center= 2.3D-01, -2.5D-01, 8.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.777663 6 Li s 123 -2.092444 7 Li s + 102 -2.000134 6 Li s 131 1.506934 7 Li s + 89 -1.311998 6 Li s 90 1.286979 6 Li s + 118 0.988338 7 Li s 119 -0.969490 7 Li s + 98 -0.890395 6 Li s 127 0.670795 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.629575D+00 + MO Center= -7.8D-06, -6.5D-06, -3.5D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.824494 1 Li s 65 -0.824460 5 Li s + 94 -0.824471 6 Li s 123 -0.824462 7 Li s + 1 0.769442 1 Li s 60 0.769429 5 Li s + 89 0.769432 6 Li s 118 0.769433 7 Li s + 2 -0.699500 1 Li s 61 -0.699488 5 Li s center of mass -------------- - x = -0.00000001 y = 0.00000002 z = -0.00000003 + x = -0.00000021 y = -0.00000017 z = -0.00000007 moments of inertia (a.u.) ------------------ - 195.448566010534 0.000032085294 0.000024613855 - 0.000032085294 195.448565084424 0.000024986222 - 0.000024613855 0.000024986222 195.448565616364 + 211.488065494395 -0.000081579537 -0.000121482550 + -0.000081579537 211.488033021987 -0.000200582098 + -0.000121482550 -0.000200582098 211.488026131744 Multipole analysis of the density --------------------------------- @@ -6764,20 +12506,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000002 -0.000001 -0.000001 -0.000000 - 1 0 1 0 -0.000001 -0.000001 -0.000001 0.000000 - 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000000 + 1 1 0 0 -0.000005 -0.000001 -0.000001 -0.000002 + 1 0 1 0 -0.000003 -0.000001 -0.000001 -0.000002 + 1 0 0 1 -0.000003 -0.000001 -0.000001 -0.000001 - 2 2 0 0 -17.040986 -34.128469 -34.128469 51.215952 - 2 1 1 0 0.000027 0.000022 0.000022 -0.000017 - 2 1 0 1 0.000019 0.000017 0.000017 -0.000014 - 2 0 2 0 -17.040985 -34.128468 -34.128468 51.215951 - 2 0 1 1 0.000021 0.000018 0.000018 -0.000015 - 2 0 0 2 -17.040984 -34.128466 -34.128466 51.215949 + 2 2 0 0 -16.908059 -35.733760 -35.733760 54.559461 + 2 1 1 0 0.000002 -0.000017 -0.000017 0.000037 + 2 1 0 1 0.000000 -0.000027 -0.000027 0.000054 + 2 0 2 0 -16.908053 -35.733762 -35.733762 54.559471 + 2 0 1 1 -0.000023 -0.000056 -0.000056 0.000089 + 2 0 0 2 -16.908050 -35.733760 -35.733760 54.559471 Line search: - step= 1.00 grad=-7.5D-04 hess= 4.6D-05 energy= -30.248906 mode=restrict - new step= 4.00 predicted energy= -30.250456 + step= 1.00 grad=-8.9D-04 hess= 3.5D-04 energy= -30.253422 mode=downhill + new step= 1.27 predicted energy= -30.253448 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 @@ -6791,14 +12541,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.91486414 -0.91486415 -0.91486426 - 2 h 1.0000 -1.08955957 -1.08955955 1.08955988 - 3 h 1.0000 -1.08955972 1.08956001 -1.08955952 - 4 h 1.0000 1.08956004 -1.08955972 -1.08955957 - 5 li 3.0000 0.91486427 0.91486430 -0.91486459 - 6 li 3.0000 0.91486441 -0.91486465 0.91486438 - 7 li 3.0000 -0.91486470 0.91486442 0.91486434 - 8 h 1.0000 1.08955934 1.08955927 1.08955921 + 1 li 3.0000 -0.94665982 -0.94666061 -0.94666099 + 2 h 1.0000 -1.07679896 -1.07679865 1.07679862 + 3 h 1.0000 -1.07679920 1.07679873 -1.07679867 + 4 h 1.0000 1.07679897 -1.07679906 -1.07679893 + 5 li 3.0000 0.94665842 0.94665832 -0.94665721 + 6 li 3.0000 0.94665865 -0.94665766 0.94665866 + 7 li 3.0000 -0.94665805 0.94665932 0.94665932 + 8 h 1.0000 1.07679993 1.07679952 1.07679908 Atomic Mass ----------- @@ -6807,13 +12557,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 23.3353028711 + Effective nuclear repulsion energy (a.u.) 22.9026851788 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000007221 -0.0000004765 -0.0000007154 + -0.0000031360 -0.0000025224 -0.0000010978 NWChem DFT Module @@ -6847,9 +12597,9 @@ 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 -------------- @@ -6874,7 +12624,7 @@ 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. @@ -6886,970 +12636,1636 @@ 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: 164.2 - Time prior to 1st pass: 164.2 + Time after variat. SCF: 22.7 + Time prior to 1st pass: 22.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000158687066 + Grid integrated density: 16.000204996450 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2502194694 -5.36D+01 1.67D-03 1.26D-03 167.4 - Grid integrated density: 16.000158134983 + d= 0,ls=0.0,diis 1 -30.2534520792 -5.32D+01 2.01D-04 6.23D-05 23.0 + Grid integrated density: 16.000204778110 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2502938072 -7.43D-05 2.19D-03 5.15D-04 170.6 - Grid integrated density: 16.000160806449 + d= 0,ls=0.0,diis 2 -30.2534426382 9.44D-06 4.91D-04 3.03D-05 23.3 + Grid integrated density: 16.000205547295 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2504518239 -1.58D-04 5.78D-04 9.62D-05 173.8 - Grid integrated density: 16.000159733796 + d= 0,ls=0.0,diis 3 -30.2534633567 -2.07D-05 1.90D-04 5.09D-06 23.6 + Grid integrated density: 16.000205255013 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2504865893 -3.48D-05 6.56D-05 2.76D-06 176.9 - Grid integrated density: 16.000159936185 + d= 0,ls=0.0,diis 4 -30.2534602078 3.15D-06 4.16D-05 1.58D-07 23.9 + Grid integrated density: 16.000205317903 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2504869575 -3.68D-07 2.25D-05 7.59D-08 180.1 - Grid integrated density: 16.000159903040 + d= 0,ls=0.0,diis 5 -30.2534602372 -2.94D-08 2.26D-05 3.33D-09 24.2 + Grid integrated density: 16.000205308728 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2504869762 -1.87D-08 1.63D-05 4.33D-09 183.3 - Grid integrated density: 16.000159911583 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -30.2504869737 2.47D-09 1.45D-05 1.38D-09 186.5 - Grid integrated density: 16.000159911941 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 8 -30.2504869770 -3.28D-09 1.04D-05 1.09D-10 189.6 - Grid integrated density: 16.000159912009 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 9 -30.2504869770 -2.19D-11 4.83D-06 4.14D-11 192.8 + d= 0,ls=0.0,diis 6 -30.2534602385 -1.34D-09 5.23D-06 2.59D-10 24.5 - Total DFT energy = -30.250486977032 - One electron energy = -88.184073105026 - Coulomb energy = 41.013747134721 - Exchange-Corr. energy = -6.415463877814 - Nuclear repulsion energy = 23.335302871087 + Total DFT energy = -30.253460238530 + One electron energy = -87.367759575855 + Coulomb energy = 40.617626765686 + Exchange-Corr. energy = -6.406012607127 + Nuclear repulsion energy = 22.902685178766 - Numeric. integr. density = 16.000159912009 + Numeric. integr. density = 16.000205308728 - Total iterative time = 28.6s + Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.618482D+00 - MO Center= -3.1D-05, -2.8D-05, -4.7D-05, r^2= 2.6D+00 + Vector 1 Occ=2.000000D+00 E=-1.617080D+00 + MO Center= -7.3D-05, -6.2D-05, -4.7D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.292112 1 Li s 60 0.292093 5 Li s - 89 0.292087 6 Li s 118 0.292088 7 Li s - 2 0.217686 1 Li s 61 0.217673 5 Li s - 90 0.217669 6 Li s 119 0.217669 7 Li s + 1 0.292296 1 Li s 60 0.292255 5 Li s + 89 0.292259 6 Li s 118 0.292263 7 Li s + 2 0.218424 1 Li s 61 0.218393 5 Li s + 90 0.218396 6 Li s 119 0.218399 7 Li s + 6 0.053672 1 Li s 65 0.053658 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.616919D+00 - MO Center= -5.7D-01, -5.6D-01, -6.8D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-1.615993D+00 + MO Center= -6.9D-01, -6.2D-01, -5.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.506287 1 Li s 2 0.370875 1 Li s - 60 -0.206775 5 Li s 14 0.203939 1 Li s - 118 -0.153621 7 Li s 61 -0.151471 5 Li s + 1 0.506574 1 Li s 2 0.371858 1 Li s + 118 -0.200180 7 Li s 14 0.171127 1 Li s + 89 -0.165798 6 Li s 119 -0.146946 7 Li s + 60 -0.140660 5 Li s 90 -0.121707 6 Li s + 61 -0.103254 5 Li s 131 -0.067611 7 Li s - Vector 3 Occ=2.000000D+00 E=-1.616918D+00 - MO Center= 4.7D-01, 6.6D-01, -2.3D-01, r^2= 1.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.615993D+00 + MO Center= -1.7D-01, 2.4D-01, 8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.462362 5 Li s 61 0.338699 5 Li s - 118 -0.286797 7 Li s 89 -0.215326 6 Li s - 119 -0.210090 7 Li s 73 0.186084 5 Li s - 90 -0.157735 6 Li s + 118 0.448931 7 Li s 89 -0.356952 6 Li s + 119 0.329545 7 Li s 90 -0.262027 6 Li s + 131 0.151767 7 Li s 102 -0.120750 6 Li s + 60 -0.119406 5 Li s 61 -0.087652 5 Li s + 127 0.056345 7 Li s 98 -0.044820 6 Li s - Vector 4 Occ=2.000000D+00 E=-1.616918D+00 - MO Center= 1.1D-01, -9.8D-02, 9.1D-01, r^2= 1.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.615993D+00 + MO Center= 8.5D-01, 3.8D-01, -2.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.436264 6 Li s 118 -0.390044 7 Li s - 90 0.319582 6 Li s 119 -0.285723 7 Li s - 102 0.175535 6 Li s 131 -0.156955 7 Li s + 60 0.473220 5 Li s 61 0.347375 5 Li s + 89 -0.321051 6 Li s 90 -0.235672 6 Li s + 73 0.160208 5 Li s 118 -0.127926 7 Li s + 102 -0.108674 6 Li s 119 -0.093907 7 Li s + 69 0.059426 5 Li s 88 -0.046650 5 Li dzz - Vector 5 Occ=2.000000D+00 E=-1.930719D-01 - MO Center= -8.9D-08, 2.1D-07, -3.6D-07, r^2= 3.9D+00 + Vector 5 Occ=2.000000D+00 E=-1.910095D-01 + MO Center= 5.0D-07, 2.6D-07, 2.2D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.169425 1 Li s 65 0.169427 5 Li s - 94 0.169429 6 Li s 123 0.169430 7 Li s + 6 0.163457 1 Li s 65 0.163428 5 Li s + 94 0.163437 6 Li s 123 0.163443 7 Li s + 32 0.123881 2 H s 42 0.123880 3 H s + 52 0.123879 4 H s 149 0.123875 8 H s + 31 0.120109 2 H s 41 0.120109 3 H s - Vector 6 Occ=2.000000D+00 E=-1.424324D-01 - MO Center= -3.1D-01, 2.8D-01, -9.0D-01, r^2= 4.0D+00 + Vector 6 Occ=2.000000D+00 E=-1.382488D-01 + MO Center= 6.3D-01, 6.3D-01, 6.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.331447 6 Li s 42 0.296919 3 H s - 102 0.278073 6 Li s 127 -0.238757 7 Li s - 41 0.219725 3 H s 52 -0.213905 4 H s - 131 -0.200258 7 Li s 51 -0.158292 4 H s + 10 0.396375 1 Li s 149 0.332102 8 H s + 14 0.264110 1 Li s 148 0.236272 8 H s + 147 0.151189 8 H s 6 -0.149578 1 Li s + 69 -0.133055 5 Li s 127 -0.133629 7 Li s + 98 -0.129729 6 Li s 52 -0.112051 4 H s - Vector 7 Occ=2.000000D+00 E=-1.424324D-01 - MO Center= -2.7D-01, -7.8D-01, 1.5D-01, r^2= 4.3D+00 + Vector 7 Occ=2.000000D+00 E=-1.382487D-01 + MO Center= 2.8D-01, -4.6D-01, -7.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.311165 5 Li s 32 0.278614 2 H s - 73 0.262078 5 Li s 127 -0.243208 7 Li s - 52 -0.217769 4 H s 31 0.206171 2 H s - 131 -0.204754 7 Li s 51 -0.161149 4 H s + 127 0.369101 7 Li s 52 0.309147 4 H s + 131 0.250874 7 Li s 98 -0.233330 6 Li s + 51 0.219930 4 H s 42 -0.195384 3 H s + 102 -0.159068 6 Li s 50 0.140734 4 H s + 41 -0.138994 3 H s 123 -0.139331 7 Li s - Vector 8 Occ=2.000000D+00 E=-1.424324D-01 - MO Center= 5.8D-01, 5.0D-01, 7.6D-01, r^2= 3.8D+00 + Vector 8 Occ=2.000000D+00 E=-1.382486D-01 + MO Center= -9.2D-01, -1.7D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.354410 1 Li s 149 0.316889 8 H s - 14 0.301567 1 Li s 148 0.234493 8 H s - 69 -0.169115 5 Li s 6 -0.150556 1 Li s - 32 -0.151185 2 H s + 69 0.347617 5 Li s 98 -0.293553 6 Li s + 32 0.290825 2 H s 42 -0.245627 3 H s + 73 0.240335 5 Li s 31 0.206879 2 H s + 102 -0.202643 6 Li s 41 -0.174731 3 H s + 30 0.132384 2 H s 65 -0.131107 5 Li s - Vector 9 Occ=0.000000D+00 E=-4.107082D-02 - MO Center= 1.8D-04, 1.6D-04, 2.4D-04, r^2= 2.8D+01 + Vector 9 Occ=0.000000D+00 E=-5.215334D-02 + MO Center= 3.7D-04, 6.0D-06, -2.2D-04, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.189305 6 Li s 131 0.186745 7 Li s - 73 0.183983 5 Li s 14 0.165418 1 Li s + 11 0.314925 1 Li px 12 0.314996 1 Li py + 13 0.315065 1 Li pz 70 -0.315390 5 Li px + 71 -0.315281 5 Li py 72 0.315353 5 Li pz + 99 -0.315253 6 Li px 100 0.315159 6 Li py + 101 -0.315079 6 Li pz 128 0.314798 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.176355D-02 - MO Center= -1.1D+00, -1.3D+00, -1.0D+00, r^2= 2.6D+01 + Vector 10 Occ=0.000000D+00 E=-4.480928D-02 + MO Center= 6.5D-01, 5.4D-01, -1.9D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.919695 1 Li s 102 -2.792570 6 Li s - 131 -2.225707 7 Li s 10 -2.042040 1 Li s - 73 -1.901490 5 Li s 98 0.827569 6 Li s - 13 -0.694761 1 Li pz 11 -0.684273 1 Li px - 12 -0.665709 1 Li py 127 0.653533 7 Li s + 69 4.223867 5 Li s 73 -3.271289 5 Li s + 10 -3.092493 1 Li s 14 2.393828 1 Li s + 71 -1.320139 5 Li py 70 -1.257403 5 Li px + 72 1.067918 5 Li pz 12 -1.060506 1 Li py + 11 -0.997809 1 Li px 98 -0.925910 6 Li s - Vector 11 Occ=0.000000D+00 E=-3.176277D-02 - MO Center= 3.8D-01, -2.7D-01, 1.6D+00, r^2= 2.7D+01 + Vector 11 Occ=0.000000D+00 E=-4.480892D-02 + MO Center= 6.1D-01, -1.7D+00, 3.6D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.970475 6 Li s 131 -4.899662 7 Li s - 98 -1.797979 6 Li s 73 -1.509678 5 Li s - 127 1.475470 7 Li s 100 -0.677895 6 Li py - 99 0.615411 6 Li px 129 -0.593135 7 Li py - 104 0.562497 6 Li py 128 0.530729 7 Li px + 98 4.062831 6 Li s 10 -3.123497 1 Li s + 102 -3.136174 6 Li s 14 2.405603 1 Li s + 69 -1.367210 5 Li s 101 -1.324497 6 Li pz + 99 -1.167772 6 Li px 13 -1.108875 1 Li pz + 73 1.083014 5 Li s 100 1.014121 6 Li py - Vector 12 Occ=0.000000D+00 E=-3.176253D-02 - MO Center= 7.3D-01, 1.5D+00, -5.5D-01, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.480773D-02 + MO Center= -1.3D+00, 1.2D+00, 1.5D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.406085 5 Li s 131 -4.219083 7 Li s - 69 -1.923691 5 Li s 102 -1.827565 6 Li s - 127 1.270841 7 Li s 72 -0.699251 5 Li pz - 70 0.651702 5 Li px 71 0.574715 5 Li py - 76 0.575532 5 Li pz 98 0.549325 6 Li s + 127 4.584529 7 Li s 131 -3.515137 7 Li s + 98 -1.963496 6 Li s 102 1.534692 6 Li s + 10 -1.396222 1 Li s 129 -1.345546 7 Li py + 128 1.330324 7 Li px 130 -1.280953 7 Li pz + 69 -1.224733 5 Li s 14 1.020450 1 Li s - Vector 13 Occ=0.000000D+00 E=-1.337540D-02 - MO Center= 1.7D-03, 1.4D-03, -5.8D-05, r^2= 4.0D+01 + Vector 13 Occ=0.000000D+00 E=-2.269426D-02 + MO Center= 1.2D+00, 1.0D+00, 9.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.511714 5 Li px 103 -0.513590 6 Li px - 15 0.508002 1 Li px 132 0.505679 7 Li px - 133 0.486663 7 Li py 75 0.484063 5 Li py - 16 -0.481133 1 Li py 104 -0.479094 6 Li py - 11 0.285635 1 Li px 70 -0.286900 5 Li px + 10 1.840865 1 Li s 150 -1.588470 8 H s + 14 -1.462270 1 Li s 127 -0.755566 7 Li s + 72 0.699160 5 Li pz 100 0.692323 6 Li py + 128 0.677835 7 Li px 53 0.652245 4 H s + 131 0.586305 7 Li s 98 -0.582187 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.337527D-02 - MO Center= 4.8D-04, 4.7D-04, 3.6D-03, r^2= 4.0D+01 + Vector 14 Occ=0.000000D+00 E=-2.269161D-02 + MO Center= 3.9D-01, -7.8D-01, -1.2D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.578379 6 Li pz 134 -0.578832 7 Li pz - 17 0.568417 1 Li pz 76 0.566355 5 Li pz - 101 -0.323239 6 Li pz 130 -0.323342 7 Li pz - 13 0.320368 1 Li pz 72 0.319971 5 Li pz - 75 0.313899 5 Li py 16 -0.310441 1 Li py + 127 1.679393 7 Li s 53 -1.447548 4 H s + 131 -1.300089 7 Li s 98 -1.087046 6 Li s + 43 0.933593 3 H s 102 0.787747 6 Li s + 69 -0.745031 5 Li s 11 0.690850 1 Li px + 33 0.640428 2 H s 71 -0.612244 5 Li py - Vector 15 Occ=0.000000D+00 E=-1.234423D-02 - MO Center= -9.7D-01, -1.0D+00, 1.6D+00, r^2= 4.2D+01 + Vector 15 Occ=0.000000D+00 E=-2.269101D-02 + MO Center= -1.6D+00, -2.6D-01, 2.4D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.159139 5 Li s 14 -3.265303 1 Li s - 69 2.125989 5 Li s 131 -1.599996 7 Li s - 102 -1.293831 6 Li s 10 -1.130059 1 Li s - 33 -0.694518 2 H s 103 -0.630323 6 Li px - 133 -0.608597 7 Li py 127 -0.548450 7 Li s + 69 1.632527 5 Li s 33 -1.395767 2 H s + 98 -1.391801 6 Li s 43 1.192465 3 H s + 73 -1.101377 5 Li s 102 0.977264 6 Li s + 13 0.646926 1 Li pz 129 -0.637992 7 Li py + 130 0.572889 7 Li pz 103 -0.569125 6 Li px - Vector 16 Occ=0.000000D+00 E=-1.234353D-02 - MO Center= 1.4D+00, 5.9D-01, 2.5D-01, r^2= 4.5D+01 + Vector 16 Occ=0.000000D+00 E=-2.203629D-02 + MO Center= 1.1D-03, 4.6D-04, 9.4D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.275557 1 Li s 131 -4.064861 7 Li s - 102 -2.435257 6 Li s 10 1.837545 1 Li s - 127 -1.417809 7 Li s 73 1.224799 5 Li s - 98 -0.847261 6 Li s 76 0.707208 5 Li pz - 105 0.649275 6 Li pz 150 -0.597060 8 H s + 105 -0.538013 6 Li pz 17 0.533411 1 Li pz + 76 0.533006 5 Li pz 134 -0.532977 7 Li pz + 13 0.360785 1 Li pz 72 0.360902 5 Li pz + 101 -0.362384 6 Li pz 130 -0.361079 7 Li pz + 75 0.344038 5 Li py 133 0.344239 7 Li py - Vector 17 Occ=0.000000D+00 E=-1.234325D-02 - MO Center= -4.2D-01, 4.5D-01, -1.9D+00, r^2= 4.3D+01 + Vector 17 Occ=0.000000D+00 E=-2.203619D-02 + MO Center= 4.9D-03, 8.6D-04, 2.4D-07, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.553962 6 Li s 131 -4.423568 7 Li s - 98 1.940848 6 Li s 127 -1.542469 7 Li s - 14 -0.751577 1 Li s 43 -0.636079 3 H s - 74 -0.630690 5 Li px 16 0.603633 1 Li py - 15 -0.572760 1 Li px 75 0.548785 5 Li py + 132 0.512895 7 Li px 15 0.506221 1 Li px + 74 -0.501632 5 Li px 103 -0.500229 6 Li px + 104 -0.425610 6 Li py 16 -0.422351 1 Li py + 75 0.420201 5 Li py 133 0.412929 7 Li py + 11 0.341479 1 Li px 70 -0.341535 5 Li px - Vector 18 Occ=0.000000D+00 E= 2.488014D-04 - MO Center= -7.0D-04, -9.6D-04, -5.8D-04, r^2= 5.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.360848D-03 + MO Center= -7.0D-04, -2.6D-04, -3.2D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.526837 7 Li s 73 0.517382 5 Li s - 102 0.515358 6 Li s 14 0.414746 1 Li s - 70 -0.318053 5 Li px 71 -0.318166 5 Li py - 99 -0.318036 6 Li px 101 -0.318143 6 Li pz - 128 0.317740 7 Li px 129 -0.318318 7 Li py + 33 1.525039 2 H s 43 1.524981 3 H s + 53 1.524817 4 H s 150 1.524466 8 H s + 11 -0.934878 1 Li px 12 -0.934061 1 Li py + 13 -0.933039 1 Li pz 70 0.934577 5 Li px + 71 0.933001 5 Li py 72 -0.936499 5 Li pz - Vector 19 Occ=0.000000D+00 E= 7.607162D-03 - MO Center= -2.3D+00, -2.3D+00, -2.6D+00, r^2= 6.2D+01 + Vector 19 Occ=0.000000D+00 E=-1.883034D-03 + MO Center= -4.8D-01, 3.9D-02, -4.7D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.890627 1 Li s 73 -17.447163 5 Li s - 102 -14.403338 6 Li s 131 -14.040646 7 Li s - 17 5.493748 1 Li pz 15 5.419090 1 Li px - 16 5.418467 1 Li py 74 2.676194 5 Li px - 75 2.649623 5 Li py 103 2.487751 6 Li px + 15 4.407338 1 Li px 132 -4.214926 7 Li px + 133 -2.815092 7 Li py 75 2.644805 5 Li py + 16 -2.303954 1 Li py 17 -2.186914 1 Li pz + 104 2.134260 6 Li py 76 2.080409 5 Li pz + 134 -1.866126 7 Li pz 105 1.759063 6 Li pz - Vector 20 Occ=0.000000D+00 E= 7.621567D-03 - MO Center= -1.4D+00, 2.4D+00, 2.4D+00, r^2= 6.6D+01 + Vector 20 Occ=0.000000D+00 E=-1.881259D-03 + MO Center= 1.9D-01, -3.2D-01, -3.4D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 43.040636 7 Li s 102 -21.205814 6 Li s - 73 -20.541897 5 Li s 132 5.874566 7 Li px - 133 -4.826841 7 Li py 134 -4.660743 7 Li pz - 103 3.480395 6 Li px 74 3.296926 5 Li px - 104 -2.973777 6 Li py 76 -2.858356 5 Li pz + 17 -3.885045 1 Li pz 76 3.858547 5 Li pz + 16 3.760978 1 Li py 104 -3.740197 6 Li py + 103 -2.826514 6 Li px 74 2.786846 5 Li px + 13 -1.525154 1 Li pz 72 1.519570 5 Li pz + 12 1.481022 1 Li py 100 -1.475685 6 Li py - Vector 21 Occ=0.000000D+00 E= 7.621845D-03 - MO Center= 3.6D+00, -1.6D-01, 4.8D-03, r^2= 6.7D+01 + Vector 21 Occ=0.000000D+00 E=-1.880893D-03 + MO Center= 2.6D-01, 2.8D-01, 3.9D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -37.306406 6 Li s 73 36.530679 5 Li s - 76 5.045540 5 Li pz 104 -5.029329 6 Li py - 105 4.773916 6 Li pz 75 -4.607218 5 Li py - 103 3.510505 6 Li px 74 -3.385457 5 Li px - 14 1.812002 1 Li s 134 1.448365 7 Li pz + 134 -3.988979 7 Li pz 105 3.825008 6 Li pz + 103 -3.475977 6 Li px 74 3.447802 5 Li px + 133 3.408355 7 Li py 75 -3.255376 5 Li py + 130 -1.564106 7 Li pz 101 1.525967 6 Li pz + 99 -1.352085 6 Li px 70 1.343789 5 Li px - Vector 22 Occ=0.000000D+00 E= 8.221626D-03 - MO Center= 3.1D-01, 2.7D-01, 3.3D-01, r^2= 6.5D+01 + Vector 22 Occ=0.000000D+00 E= 3.457710D-03 + MO Center= 2.6D-02, -4.6D-03, -2.0D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 5.147475 5 Li px 103 -5.117442 6 Li px - 75 -4.957719 5 Li py 105 4.934268 6 Li pz - 133 4.935779 7 Li py 134 -4.946927 7 Li pz - 99 -1.006703 6 Li px 70 0.992191 5 Li px - 129 0.974820 7 Li py 71 -0.963598 5 Li py + 33 2.501705 2 H s 43 2.503219 3 H s + 53 2.506258 4 H s 150 2.503595 8 H s + 74 1.243677 5 Li px 76 -1.234509 5 Li pz + 75 1.223775 5 Li py 103 1.223784 6 Li px + 17 -1.207998 1 Li pz 104 -1.209211 6 Li py - Vector 23 Occ=0.000000D+00 E= 8.222805D-03 - MO Center= -1.0D-01, -3.1D-01, 2.5D-01, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E= 4.915099D-03 + MO Center= -1.8D+00, -2.1D+00, -2.6D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 5.812757 1 Li py 104 -5.688642 6 Li py - 15 -4.619794 1 Li px 132 4.520035 7 Li px - 105 -3.710835 6 Li pz 134 3.701416 7 Li pz - 103 -2.283791 6 Li px 74 2.183577 5 Li px - 17 -1.173254 1 Li pz 76 1.164031 5 Li pz + 14 28.975348 1 Li s 73 -13.487530 5 Li s + 102 -9.194549 6 Li s 131 -6.292414 7 Li s + 15 3.898279 1 Li px 16 3.800742 1 Li py + 17 3.656569 1 Li pz 74 2.209501 5 Li px + 75 2.110691 5 Li py 103 1.745107 6 Li px - Vector 24 Occ=0.000000D+00 E= 8.223097D-03 - MO Center= -5.5D-02, 1.9D-01, -3.1D-01, r^2= 6.5D+01 + Vector 24 Occ=0.000000D+00 E= 4.922239D-03 + MO Center= 3.2D+00, 3.2D-01, -2.2D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.983116 1 Li pz 76 -5.897470 5 Li pz - 15 -4.075494 1 Li px 132 3.962929 7 Li px - 75 -3.574975 5 Li py 133 3.512010 7 Li py - 74 -2.666189 5 Li px 103 2.552776 6 Li px - 16 -2.025037 1 Li py 104 1.962796 6 Li py + 73 24.522541 5 Li s 102 -22.546226 6 Li s + 131 -4.944887 7 Li s 76 3.569208 5 Li pz + 105 3.364271 6 Li pz 75 -3.313767 5 Li py + 104 -3.096944 6 Li py 14 2.966927 1 Li s + 74 -2.720735 5 Li px 103 2.379306 6 Li px - Vector 25 Occ=0.000000D+00 E= 1.326301D-02 - MO Center= -2.2D-03, -6.0D-05, -1.0D-02, r^2= 6.9D+01 + Vector 25 Occ=0.000000D+00 E= 4.926297D-03 + MO Center= -1.4D+00, 1.8D+00, 2.9D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -1.503049 2 H s 43 -1.503496 3 H s - 53 -1.503368 4 H s 150 -1.503914 8 H s - 17 1.425795 1 Li pz 76 1.424046 5 Li pz - 15 1.411860 1 Li px 16 1.407210 1 Li py - 74 -1.403890 5 Li px 75 -1.407857 5 Li py + 131 27.572439 7 Li s 102 -16.003099 6 Li s + 73 -8.714651 5 Li s 132 3.839118 7 Li px + 133 -3.629261 7 Li py 134 -3.394236 7 Li pz + 14 -2.851428 1 Li s 103 2.553130 6 Li px + 104 -2.370669 6 Li py 74 1.764296 5 Li px - Vector 26 Occ=0.000000D+00 E= 1.826587D-02 - MO Center= 1.2D-03, 1.9D-03, -7.4D-05, r^2= 5.2D+01 + Vector 26 Occ=0.000000D+00 E= 1.387162D-02 + MO Center= -1.3D+00, -7.4D-01, 1.1D+00, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -0.906765 6 Li px 74 -0.894520 5 Li px - 15 0.887149 1 Li px 133 0.861780 7 Li py - 132 0.845070 7 Li px 75 0.832041 5 Li py - 16 -0.787449 1 Li py 104 -0.786050 6 Li py - 128 -0.441428 7 Li px 11 -0.431760 1 Li px + 73 115.974010 5 Li s 102 -58.797871 6 Li s + 14 -44.576933 1 Li s 131 -12.601050 7 Li s + 75 -12.491392 5 Li py 76 11.094666 5 Li pz + 74 -10.484847 5 Li px 69 9.264611 5 Li s + 104 -8.562955 6 Li py 16 -7.589902 1 Li py - Vector 27 Occ=0.000000D+00 E= 1.826621D-02 - MO Center= 1.7D-04, -1.0D-04, 3.2D-03, r^2= 5.2D+01 + Vector 27 Occ=0.000000D+00 E= 1.392668D-02 + MO Center= 7.3D-02, 1.7D+00, 8.8D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -1.027321 7 Li pz 105 -1.019583 6 Li pz - 17 0.942744 1 Li pz 76 0.936974 5 Li pz - 75 0.569370 5 Li py 16 -0.565082 1 Li py - 104 -0.533897 6 Li py 133 0.525267 7 Li py - 13 -0.487309 1 Li pz 72 -0.488502 5 Li pz + 14 99.258792 1 Li s 102 -94.532007 6 Li s + 15 11.365664 1 Li px 103 11.037758 6 Li px + 17 10.762126 1 Li pz 105 10.440636 6 Li pz + 73 -9.183811 5 Li s 10 7.989538 1 Li s + 98 -7.556052 6 Li s 16 7.023759 1 Li py - Vector 28 Occ=0.000000D+00 E= 1.958706D-02 - MO Center= 9.7D-01, 9.6D-01, 1.1D+00, r^2= 7.8D+01 + Vector 28 Occ=0.000000D+00 E= 1.404351D-02 + MO Center= 1.3D+00, -9.8D-01, -1.2D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 134.106074 1 Li s 73 -51.348172 5 Li s - 131 -41.787498 7 Li s 102 -40.976123 6 Li s - 15 12.911853 1 Li px 16 12.949472 1 Li py - 17 12.500023 1 Li pz 74 7.329503 5 Li px - 75 7.361119 5 Li py 133 6.700890 7 Li py + 131 117.533353 7 Li s 14 -47.974478 1 Li s + 102 -42.341294 6 Li s 73 -27.214868 5 Li s + 133 -12.036996 7 Li py 134 -11.366600 7 Li pz + 132 11.104391 7 Li px 127 9.446628 7 Li s + 16 -7.257153 1 Li py 104 -6.859744 6 Li py - Vector 29 Occ=0.000000D+00 E= 1.980328D-02 - MO Center= -9.1D-01, -1.1D+00, 4.3D-01, r^2= 8.0D+01 + Vector 29 Occ=0.000000D+00 E= 1.685499D-02 + MO Center= 1.2D-03, -2.0D-03, -3.1D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 124.103527 5 Li s 131 -70.464003 7 Li s - 102 -60.472983 6 Li s 76 13.822683 5 Li pz - 74 -11.054193 5 Li px 75 -10.636122 5 Li py - 134 10.228333 7 Li pz 105 9.545705 6 Li pz - 132 -7.403844 7 Li px 14 6.829996 1 Li s + 17 0.946255 1 Li pz 76 0.947771 5 Li pz + 134 -0.939357 7 Li pz 105 -0.924721 6 Li pz + 104 -0.610630 6 Li py 16 -0.596392 1 Li py + 75 0.585989 5 Li py 133 0.584034 7 Li py + 101 0.504139 6 Li pz 13 -0.499117 1 Li pz - Vector 30 Occ=0.000000D+00 E= 1.983414D-02 - MO Center= -9.8D-02, 7.3D-02, -1.5D+00, r^2= 7.9D+01 + Vector 30 Occ=0.000000D+00 E= 1.685526D-02 + MO Center= 5.4D-03, 1.0D-03, 4.6D-04, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 112.477841 6 Li s 131 -106.276829 7 Li s - 104 12.236584 6 Li py 103 -12.067597 6 Li px - 133 11.841774 7 Li py 132 -11.623232 7 Li px - 105 -7.885021 6 Li pz 134 6.945965 7 Li pz - 73 -5.434428 5 Li s 98 5.165894 6 Li s + 74 -0.907481 5 Li px 103 -0.906884 6 Li px + 15 0.867519 1 Li px 132 0.860236 7 Li px + 133 0.757732 7 Li py 16 -0.744114 1 Li py + 75 0.734602 5 Li py 104 -0.730648 6 Li py + 128 -0.476313 7 Li px 11 -0.472812 1 Li px - Vector 31 Occ=0.000000D+00 E= 3.813729D-02 - MO Center= 4.5D-01, 7.5D-01, -3.8D-01, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E= 3.159740D-02 + MO Center= 1.8D-01, 8.6D-02, -1.8D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 120.332815 5 Li s 131 -69.636058 7 Li s - 102 -38.989735 6 Li s 76 13.603617 5 Li pz - 69 12.895757 5 Li s 74 -12.627469 5 Li px - 14 -11.705940 1 Li s 75 -11.648614 5 Li py - 134 9.269424 7 Li pz 132 -8.476348 7 Li px + 73 103.818487 5 Li s 14 -59.728360 1 Li s + 102 -34.532394 6 Li s 69 19.474746 5 Li s + 75 -11.951974 5 Li py 10 -11.721862 1 Li s + 74 -11.353243 5 Li px 76 10.416433 5 Li pz + 131 -9.561617 7 Li s 16 -8.199186 1 Li py - Vector 32 Occ=0.000000D+00 E= 3.818075D-02 - MO Center= 1.0D-01, -1.2D-01, 8.5D-01, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.163566D-02 + MO Center= 9.5D-02, -1.6D-01, 3.2D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 107.240428 6 Li s 131 -95.425669 7 Li s - 73 -19.663483 5 Li s 104 12.713752 6 Li py - 103 -11.755686 6 Li px 133 11.642972 7 Li py - 98 11.402765 6 Li s 132 -10.845481 7 Li px - 127 -10.183170 7 Li s 105 -9.291557 6 Li pz + 102 91.740465 6 Li s 14 -81.695367 1 Li s + 73 -17.403994 5 Li s 98 17.448218 6 Li s + 10 -16.269512 1 Li s 105 -11.068402 6 Li pz + 103 -10.464237 6 Li px 17 -10.278289 1 Li pz + 15 -9.481336 1 Li px 104 8.252931 6 Li py - Vector 33 Occ=0.000000D+00 E= 3.828642D-02 - MO Center= -5.3D-01, -6.3D-01, -4.8D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.172177D-02 + MO Center= -6.4D-03, 1.4D-01, 1.3D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 124.449509 1 Li s 102 -52.528527 6 Li s - 131 -42.616558 7 Li s 73 -29.319622 5 Li s - 10 14.036649 1 Li s 17 13.467010 1 Li pz - 15 12.996237 1 Li px 16 12.704030 1 Li py - 105 7.410994 6 Li pz 103 7.000216 6 Li px + 131 106.346032 7 Li s 102 -45.629397 6 Li s + 14 -34.712730 1 Li s 73 -25.995691 5 Li s + 127 21.315129 7 Li s 133 -11.942094 7 Li py + 132 11.274979 7 Li px 134 -11.220581 7 Li pz + 98 -9.033926 6 Li s 10 -6.859152 1 Li s - Vector 34 Occ=0.000000D+00 E= 4.213813D-02 - MO Center= 3.2D-01, 3.0D-01, 3.1D-01, r^2= 6.2D+01 + Vector 34 Occ=0.000000D+00 E= 3.273927D-02 + MO Center= -1.7D-02, -2.1D-02, -1.9D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 6.122456 5 Li px 103 -6.066539 6 Li px - 105 6.019129 6 Li pz 134 -6.039864 7 Li pz - 75 -5.940729 5 Li py 133 5.895002 7 Li py - 70 -2.763257 5 Li px 99 2.750201 6 Li px - 101 -2.728220 6 Li pz 130 2.733968 7 Li pz + 33 -3.026585 2 H s 43 -3.026058 3 H s + 53 -2.995997 4 H s 150 -2.982829 8 H s + 69 2.858365 5 Li s 98 2.869660 6 Li s + 10 2.811746 1 Li s 127 2.481163 7 Li s + 70 -1.385806 5 Li px 99 -1.383906 6 Li px - Vector 35 Occ=0.000000D+00 E= 4.213978D-02 - MO Center= -1.2D-01, -4.1D-01, 1.3D-01, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E= 3.322108D-02 + MO Center= 1.1D+00, 6.7D-01, -1.3D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.214878 1 Li py 104 -6.993996 6 Li py - 15 -5.094011 1 Li px 132 4.905109 7 Li px - 105 -4.258776 6 Li pz 134 4.229930 7 Li pz - 12 -3.232371 1 Li py 103 -3.202144 6 Li px - 100 3.160473 6 Li py 74 3.017673 5 Li px + 73 38.977421 5 Li s 14 -20.175885 1 Li s + 69 -18.512694 5 Li s 102 -16.310653 6 Li s + 10 8.842438 1 Li s 98 8.635675 6 Li s + 75 -4.913984 5 Li py 74 -4.478912 5 Li px + 76 4.332948 5 Li pz 71 4.201366 5 Li py - Vector 36 Occ=0.000000D+00 E= 4.214029D-02 - MO Center= -1.7D-01, 1.5D-01, -3.8D-01, r^2= 6.2D+01 + Vector 36 Occ=0.000000D+00 E= 3.322521D-02 + MO Center= 7.9D-02, -1.8D+00, 7.9D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 7.025319 1 Li pz 76 -6.886634 5 Li pz - 15 -5.470434 1 Li px 132 5.213038 7 Li px - 75 -4.415730 5 Li py 133 4.326034 7 Li py - 13 -3.158083 1 Li pz 72 3.102283 5 Li pz - 74 -2.987719 5 Li px 103 2.735243 6 Li px + 102 -35.765544 6 Li s 14 35.041004 1 Li s + 98 15.720914 6 Li s 10 -14.926007 1 Li s + 103 4.645887 6 Li px 15 4.560198 1 Li px + 105 4.553328 6 Li pz 17 4.483782 1 Li pz + 99 -3.569890 6 Li px 101 -3.585775 6 Li pz - Vector 37 Occ=0.000000D+00 E= 4.229834D-02 - MO Center= 3.1D-02, 4.2D-02, 3.2D-02, r^2= 4.0D+01 + Vector 37 Occ=0.000000D+00 E= 3.324673D-02 + MO Center= -1.3D+00, 1.1D+00, 1.2D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.627527 8 H s 33 2.541024 2 H s - 43 2.551737 3 H s 53 2.540057 4 H s - 69 -2.127473 5 Li s 127 -2.137893 7 Li s - 98 -2.084972 6 Li s 10 -1.992770 1 Li s - 14 -1.777093 1 Li s 128 -1.491953 7 Li px + 131 45.916027 7 Li s 14 -19.657109 1 Li s + 127 -18.239080 7 Li s 102 -14.823312 6 Li s + 73 -11.437962 5 Li s 10 6.396378 1 Li s + 98 6.406911 6 Li s 133 -5.530702 7 Li py + 69 5.400663 5 Li s 134 -5.367913 7 Li pz - Vector 38 Occ=0.000000D+00 E= 4.277725D-02 - MO Center= -6.1D-01, -5.6D-01, -5.0D-01, r^2= 3.2D+01 + Vector 38 Occ=0.000000D+00 E= 3.567747D-02 + MO Center= 9.0D-02, -1.8D-01, -3.8D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.133373 1 Li s 127 -11.091613 7 Li s - 98 -9.189144 6 Li s 14 7.764379 1 Li s - 69 -6.789427 5 Li s 13 5.878675 1 Li pz - 12 5.739555 1 Li py 11 5.630352 1 Li px - 131 -3.686015 7 Li s 150 3.583631 8 H s + 76 -7.393073 5 Li pz 17 7.287243 1 Li pz + 16 -5.960589 1 Li py 104 5.875568 6 Li py + 103 3.768505 6 Li px 74 -3.736530 5 Li px + 75 -3.600385 5 Li py 133 3.517643 7 Li py + 13 -2.825007 1 Li pz 72 2.776589 5 Li pz - Vector 39 Occ=0.000000D+00 E= 4.278753D-02 - MO Center= -1.5D-01, 2.5D-01, 6.2D-01, r^2= 3.2D+01 + Vector 39 Occ=0.000000D+00 E= 3.568075D-02 + MO Center= -3.8D-01, -1.4D-01, 2.4D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 24.901088 7 Li s 98 -18.160028 6 Li s - 131 11.294350 7 Li s 69 -8.560597 5 Li s - 102 -8.321553 6 Li s 128 5.857195 7 Li px - 129 -5.219652 7 Li py 130 -4.696284 7 Li pz - 99 4.582199 6 Li px 100 -4.105951 6 Li py + 132 -7.247656 7 Li px 15 6.838977 1 Li px + 105 6.738321 6 Li pz 134 -6.283770 7 Li pz + 104 4.309751 6 Li py 16 -4.137339 1 Li py + 131 -3.388294 7 Li s 76 2.927811 5 Li pz + 11 -2.666180 1 Li px 130 2.648014 7 Li pz - Vector 40 Occ=0.000000D+00 E= 4.279074D-02 - MO Center= 6.9D-01, 2.2D-01, -2.0D-01, r^2= 3.2D+01 + Vector 40 Occ=0.000000D+00 E= 3.568421D-02 + MO Center= 1.5D-01, 2.8D-01, 1.3D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 25.431232 5 Li s 98 -18.798476 6 Li s - 73 11.371324 5 Li s 102 -8.792606 6 Li s - 72 5.773760 5 Li pz 71 -5.527361 5 Li py - 70 -4.806245 5 Li px 127 -4.793078 7 Li s - 101 4.525177 6 Li pz 100 -4.421689 6 Li py + 75 7.216155 5 Li py 133 -6.580824 7 Li py + 74 -6.373047 5 Li px 103 6.025114 6 Li px + 105 -3.847843 6 Li pz 132 -3.761876 7 Li px + 102 3.742212 6 Li s 134 3.684087 7 Li pz + 15 3.414653 1 Li px 104 3.388570 6 Li py - Vector 41 Occ=0.000000D+00 E= 7.209505D-02 - MO Center= -8.1D-05, -3.9D-04, -3.2D-05, r^2= 2.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.681083D-02 + MO Center= -5.1D-05, -1.5D-04, 1.4D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.847189 1 Li px 70 -0.846963 5 Li px - 99 -0.847054 6 Li px 128 0.846709 7 Li px - 12 -0.808140 1 Li py 71 0.808455 5 Li py - 100 -0.808277 6 Li py 129 0.808754 7 Li py - 15 -0.597577 1 Li px 74 0.597497 5 Li px + 13 0.900598 1 Li pz 72 0.900449 5 Li pz + 101 -0.900581 6 Li pz 130 -0.900247 7 Li pz + 17 -0.669612 1 Li pz 76 -0.668181 5 Li pz + 105 0.668492 6 Li pz 134 0.669433 7 Li pz + 9 -0.594758 1 Li pz 68 -0.594820 5 Li pz - Vector 42 Occ=0.000000D+00 E= 7.209519D-02 - MO Center= -3.2D-05, 7.6D-05, -3.7D-04, r^2= 2.8D+01 + Vector 42 Occ=0.000000D+00 E= 6.681097D-02 + MO Center= 9.6D-04, 7.4D-05, -1.1D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.955565 1 Li pz 72 0.955672 5 Li pz - 101 -0.955814 6 Li pz 130 -0.955907 7 Li pz - 17 -0.674922 1 Li pz 76 -0.674831 5 Li pz - 105 0.673956 6 Li pz 134 0.673756 7 Li pz - 9 -0.605929 1 Li pz 68 -0.605712 5 Li pz + 11 0.853056 1 Li px 70 -0.852213 5 Li px + 99 -0.852023 6 Li px 128 0.853138 7 Li px + 12 -0.706892 1 Li py 71 0.707325 5 Li py + 100 -0.707434 6 Li py 129 0.706553 7 Li py + 15 -0.632810 1 Li px 74 0.634318 5 Li px - Vector 43 Occ=0.000000D+00 E= 8.580998D-02 - MO Center= 9.5D-02, 1.4D-01, -4.8D-02, r^2= 3.0D+01 + Vector 43 Occ=0.000000D+00 E= 7.883276D-02 + MO Center= -2.3D-01, -9.0D-02, 9.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 78.566045 5 Li s 131 -44.035178 7 Li s - 102 -30.800903 6 Li s 76 8.315421 5 Li pz - 74 -7.296489 5 Li px 75 -6.792364 5 Li py - 33 -6.127648 2 H s 134 5.916674 7 Li pz - 105 4.991798 6 Li pz 132 -4.877684 7 Li px + 73 65.514858 5 Li s 102 -45.491871 6 Li s + 14 -11.423351 1 Li s 131 -8.598664 7 Li s + 75 -6.972502 5 Li py 76 6.852463 5 Li pz + 33 -6.304422 2 H s 104 -5.526978 6 Li py + 74 -5.491522 5 Li px 105 5.424663 6 Li pz - Vector 44 Occ=0.000000D+00 E= 8.583674D-02 - MO Center= 3.4D-02, -3.5D-02, 1.9D-01, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 7.888824D-02 + MO Center= -1.2D-02, 1.5D-01, -1.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 70.368932 6 Li s 131 -63.952010 7 Li s - 73 -8.154720 5 Li s 104 7.637583 6 Li py - 103 -7.270410 6 Li px 133 7.202303 7 Li py - 132 -6.817452 7 Li px 105 -5.152045 6 Li pz - 43 -5.076985 3 H s 53 4.955583 4 H s + 102 -52.700485 6 Li s 14 49.934055 1 Li s + 131 27.069864 7 Li s 73 -24.303822 5 Li s + 103 6.836577 6 Li px 15 6.635390 1 Li px + 43 5.049139 3 H s 132 5.008344 7 Li px + 74 4.805623 5 Li px 105 4.803664 6 Li pz - Vector 45 Occ=0.000000D+00 E= 8.601629D-02 - MO Center= -4.2D-01, -4.1D-01, -4.4D-01, r^2= 2.9D+01 + Vector 45 Occ=0.000000D+00 E= 7.894021D-02 + MO Center= 2.5D-01, -7.6D-02, -8.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 76.606942 1 Li s 102 -29.088158 6 Li s - 131 -26.327279 7 Li s 73 -21.558583 5 Li s - 17 7.400894 1 Li pz 15 7.223333 1 Li px - 16 7.117558 1 Li py 43 6.773007 3 H s - 53 6.574607 4 H s 33 6.223012 2 H s + 131 64.489226 7 Li s 14 -48.242303 1 Li s + 102 -9.611280 6 Li s 133 -6.922519 7 Li py + 134 -6.808742 7 Li pz 73 -6.635444 5 Li s + 53 -6.183503 4 H s 16 -5.757788 1 Li py + 17 -5.639714 1 Li pz 132 5.292657 7 Li px - Vector 46 Occ=0.000000D+00 E= 8.640616D-02 - MO Center= 2.9D-01, 3.0D-01, 2.9D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 7.979945D-02 + MO Center= 8.8D-03, 1.5D-02, -4.3D-04, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.614187 1 Li s 150 -13.580641 8 H s - 131 -10.861724 7 Li s 73 -10.742474 5 Li s - 33 -10.393671 2 H s 43 -10.443238 3 H s - 53 -10.386363 4 H s 10 10.088786 1 Li s - 102 -10.104711 6 Li s 98 7.542241 6 Li s + 150 12.994272 8 H s 33 12.919634 2 H s + 43 12.967490 3 H s 53 12.948040 4 H s + 10 -10.013933 1 Li s 69 -9.964466 5 Li s + 98 -9.984504 6 Li s 127 -9.977452 7 Li s + 11 -2.883020 1 Li px 12 -2.888469 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.003350D-01 - MO Center= -7.3D-03, -7.9D-03, -6.7D-03, r^2= 3.0D+01 + Vector 47 Occ=0.000000D+00 E= 9.383223D-02 + MO Center= -3.0D-02, -3.5D-02, -7.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 48.269721 1 Li s 10 -28.817374 1 Li s - 73 -17.180852 5 Li s 131 -15.934204 7 Li s - 102 -15.141674 6 Li s 69 10.307525 5 Li s - 127 9.573873 7 Li s 98 9.057831 6 Li s - 16 4.702761 1 Li py 15 4.669687 1 Li px + 14 52.863327 1 Li s 73 -33.816646 5 Li s + 10 -22.670493 1 Li s 69 14.520069 5 Li s + 102 -13.234818 6 Li s 15 5.788331 1 Li px + 131 -5.810369 7 Li s 98 5.656915 6 Li s + 16 5.483557 1 Li py 17 4.628384 1 Li pz - Vector 48 Occ=0.000000D+00 E= 1.004785D-01 - MO Center= -3.1D-03, -7.7D-03, 1.5D-03, r^2= 3.0D+01 + Vector 48 Occ=0.000000D+00 E= 9.385906D-02 + MO Center= 6.4D-02, -1.2D-02, 6.2D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 44.555931 5 Li s 131 -31.833586 7 Li s - 69 -26.237280 5 Li s 127 18.746838 7 Li s - 102 -13.727464 6 Li s 98 8.105080 6 Li s - 76 4.952679 5 Li pz 72 -4.476478 5 Li pz - 74 -4.349905 5 Li px 134 4.073413 7 Li pz + 102 46.666873 6 Li s 73 -40.944811 5 Li s + 98 -20.094978 6 Li s 69 17.703214 5 Li s + 14 -13.957386 1 Li s 131 8.234923 7 Li s + 10 5.904964 1 Li s 105 -5.667272 6 Li pz + 76 -5.246767 5 Li pz 104 4.743786 6 Li py - Vector 49 Occ=0.000000D+00 E= 1.004895D-01 - MO Center= -3.2D-03, 2.6D-03, -8.9D-03, r^2= 3.0D+01 + Vector 49 Occ=0.000000D+00 E= 9.390175D-02 + MO Center= -4.2D-02, 4.6D-02, 6.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 44.291702 6 Li s 131 -33.432808 7 Li s - 98 -26.133057 6 Li s 127 19.680179 7 Li s - 73 -10.169565 5 Li s 69 5.982168 5 Li s - 104 4.853192 6 Li py 103 -4.466257 6 Li px - 100 -4.365439 6 Li py 133 4.103329 7 Li py + 131 55.171876 7 Li s 102 -27.341491 6 Li s + 127 -23.517605 7 Li s 73 -16.300065 5 Li s + 98 11.716205 6 Li s 14 -11.530574 1 Li s + 69 7.033125 5 Li s 132 5.820103 7 Li px + 133 -5.614806 7 Li py 134 -5.160515 7 Li pz - Vector 50 Occ=0.000000D+00 E= 1.077152D-01 - MO Center= 1.3D-02, 1.3D-02, 1.4D-02, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.028318D-01 + MO Center= 5.5D-04, 1.9D-03, 2.4D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.411996 5 Li s 98 5.413182 6 Li s - 127 5.411575 7 Li s 10 5.317024 1 Li s - 33 -3.942788 2 H s 43 -3.943011 3 H s - 53 -3.942378 4 H s 150 -3.943778 8 H s - 6 -1.316977 1 Li s 65 -1.305507 5 Li s + 10 3.756309 1 Li s 69 3.772796 5 Li s + 98 3.773735 6 Li s 127 3.768923 7 Li s + 33 -1.835767 2 H s 43 -1.835635 3 H s + 53 -1.833524 4 H s 150 -1.833932 8 H s + 6 -1.113013 1 Li s 65 -1.112113 5 Li s - Vector 51 Occ=0.000000D+00 E= 1.386621D-01 - MO Center= 1.9D-01, -2.8D-01, -1.4D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.333879D-01 + MO Center= 1.8D-01, -1.3D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.486366 1 Li py 100 -2.488864 6 Li py - 16 -2.323017 1 Li py 104 2.315870 6 Li py - 70 2.164994 5 Li px 99 -2.165282 6 Li px - 8 -2.137246 1 Li py 96 2.135607 6 Li py - 74 -2.022707 5 Li px 103 2.023968 6 Li px + 13 2.165908 1 Li pz 72 -2.164862 5 Li pz + 17 -2.107682 1 Li pz 76 2.117093 5 Li pz + 9 -1.899287 1 Li pz 68 1.901875 5 Li pz + 70 -1.801298 5 Li px 99 1.802064 6 Li px + 74 1.750972 5 Li px 103 -1.752562 6 Li px - Vector 52 Occ=0.000000D+00 E= 1.386621D-01 - MO Center= -2.3D-02, -1.4D-02, 3.1D-01, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.333880D-01 + MO Center= 1.3D-01, 3.0D-01, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.644130 6 Li pz 130 -2.643219 7 Li pz - 105 -2.469232 6 Li pz 134 2.471167 7 Li pz - 97 -2.271801 6 Li pz 126 2.272092 7 Li pz - 11 1.703620 1 Li px 128 -1.705555 7 Li px - 15 -1.592651 1 Li px 132 1.584045 7 Li px + 71 2.148437 5 Li py 129 -2.149419 7 Li py + 75 -2.100834 5 Li py 133 2.088790 7 Li py + 67 -1.887729 5 Li py 125 1.884125 7 Li py + 101 -1.831771 6 Li pz 130 1.832338 7 Li pz + 105 1.792518 6 Li pz 134 -1.787566 7 Li pz - Vector 53 Occ=0.000000D+00 E= 1.386621D-01 - MO Center= -1.7D-01, 2.9D-01, -1.7D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.333882D-01 + MO Center= -3.1D-01, -1.7D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 2.512930 5 Li py 129 -2.513763 7 Li py - 75 -2.349311 5 Li py 133 2.347297 7 Li py - 67 -2.160061 5 Li py 125 2.159829 7 Li py - 11 1.981610 1 Li px 13 -1.986942 1 Li pz - 72 1.988512 5 Li pz 128 -1.982941 7 Li px + 11 2.179621 1 Li px 128 -2.177494 7 Li px + 132 2.135470 7 Li px 15 -2.123883 1 Li px + 7 -1.911443 1 Li px 124 1.914703 7 Li px + 12 -1.782334 1 Li py 100 1.781130 6 Li py + 104 -1.745405 6 Li py 16 1.730471 1 Li py - Vector 54 Occ=0.000000D+00 E= 1.490620D-01 - MO Center= 7.3D-02, 9.3D-02, -4.1D-02, r^2= 1.6D+01 + Vector 54 Occ=0.000000D+00 E= 1.440865D-01 + MO Center= 5.5D-03, 5.9D-03, -1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.348195 5 Li s 131 -14.053789 7 Li s - 102 -11.072165 6 Li s 69 -7.115611 5 Li s - 33 -4.196911 2 H s 127 3.944231 7 Li s - 98 3.108624 6 Li s 76 3.025052 5 Li pz - 74 -2.718176 5 Li px 75 -2.633276 5 Li py + 73 27.496956 5 Li s 14 -19.899044 1 Li s + 69 -6.049578 5 Li s 102 -5.268876 6 Li s + 10 4.379590 1 Li s 33 -3.524667 2 H s + 75 -3.280513 5 Li py 74 -3.186699 5 Li px + 76 2.738404 5 Li pz 16 -2.586947 1 Li py - Vector 55 Occ=0.000000D+00 E= 1.490638D-01 - MO Center= 1.0D-02, -9.0D-03, 1.2D-01, r^2= 1.6D+01 + Vector 55 Occ=0.000000D+00 E= 1.440907D-01 + MO Center= 5.1D-03, -1.7D-02, 3.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.748182 6 Li s 131 -21.060940 7 Li s - 98 -6.382182 6 Li s 127 5.907279 7 Li s - 43 -3.764477 3 H s 53 3.484731 4 H s - 104 2.721621 6 Li py 103 -2.672216 6 Li px - 133 2.569323 7 Li py 132 -2.516810 7 Li px + 102 25.816430 6 Li s 14 -20.393282 1 Li s + 73 -9.431718 5 Li s 98 -5.682421 6 Li s + 10 4.477771 1 Li s 131 4.008588 7 Li s + 43 -3.308304 3 H s 105 -3.270986 6 Li pz + 103 -2.853458 6 Li px 17 -2.774763 1 Li pz - Vector 56 Occ=0.000000D+00 E= 1.491362D-01 - MO Center= -8.7D-02, -8.8D-02, -8.6D-02, r^2= 1.6D+01 + Vector 56 Occ=0.000000D+00 E= 1.440993D-01 + MO Center= -1.4D-02, 1.1D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.320738 1 Li s 102 -9.245464 6 Li s - 131 -9.190243 7 Li s 73 -8.885334 5 Li s - 10 -7.564414 1 Li s 150 -4.464746 8 H s - 15 3.002449 1 Li px 16 3.000532 1 Li py - 17 3.010197 1 Li pz 98 2.560201 6 Li s + 131 29.551521 7 Li s 102 -14.016263 6 Li s + 14 -8.912743 1 Li s 73 -6.622387 5 Li s + 127 -6.495833 7 Li s 53 -3.778964 4 H s + 133 -3.393681 7 Li py 132 3.330117 7 Li px + 134 -3.167743 7 Li pz 98 3.082567 6 Li s - Vector 57 Occ=0.000000D+00 E= 1.706823D-01 - MO Center= 2.7D-03, 1.3D-02, 6.5D-04, r^2= 1.5D+01 + Vector 57 Occ=0.000000D+00 E= 1.653399D-01 + MO Center= -7.4D-02, -7.4D-02, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.242111 1 Li s 73 -11.819665 5 Li s - 131 -11.411030 7 Li s 102 -9.130338 6 Li s - 69 -7.000588 5 Li s 127 -6.892050 7 Li s - 98 -6.331963 6 Li s 150 6.052155 8 H s - 33 5.642418 2 H s 43 5.668682 3 H s + 14 39.667267 1 Li s 73 -31.920807 5 Li s + 10 10.454791 1 Li s 69 -8.417623 5 Li s + 6 -6.931206 1 Li s 65 5.580202 5 Li s + 7 -4.650159 1 Li px 8 -4.634524 1 Li py + 15 4.293247 1 Li px 16 4.284522 1 Li py - Vector 58 Occ=0.000000D+00 E= 1.707816D-01 - MO Center= 3.0D-03, 1.8D-01, -2.6D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.653636D-01 + MO Center= 1.1D-01, 4.2D-02, -6.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.142822 5 Li s 131 -42.417240 7 Li s - 69 10.669258 5 Li s 127 -10.514168 7 Li s - 65 -7.280039 5 Li s 123 7.159034 7 Li s - 76 4.703120 5 Li pz 74 -4.660374 5 Li px - 134 4.653847 7 Li pz 68 -4.588971 5 Li pz + 73 30.686601 5 Li s 102 -27.593445 6 Li s + 131 -22.983452 7 Li s 14 19.890173 1 Li s + 69 8.097153 5 Li s 98 -7.281843 6 Li s + 127 -6.027137 7 Li s 65 -5.368974 5 Li s + 10 5.215141 1 Li s 94 4.825862 6 Li s - Vector 59 Occ=0.000000D+00 E= 1.707918D-01 - MO Center= 8.5D-02, -6.2D-02, 9.1D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.653858D-01 + MO Center= -3.2D-02, 3.2D-02, 3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.612717 6 Li s 131 -28.364883 7 Li s - 73 -26.893026 5 Li s 14 13.682768 1 Li s - 98 11.578982 6 Li s 94 -7.146034 6 Li s - 127 -5.729340 7 Li s 69 -5.371915 5 Li s - 96 -5.033257 6 Li py 104 5.024059 6 Li py + 131 -37.948412 7 Li s 102 34.544653 6 Li s + 127 -9.958453 7 Li s 98 9.076508 6 Li s + 123 6.603776 7 Li s 94 -6.020559 6 Li s + 124 4.534553 7 Li px 125 -4.513745 7 Li py + 95 4.292748 6 Li px 96 -4.273315 6 Li py - Vector 60 Occ=0.000000D+00 E= 1.707978D-01 - MO Center= -8.8D-02, -1.3D-01, -8.7D-02, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.780567D-01 + MO Center= 9.4D-05, -9.4D-06, 3.2D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.971951 1 Li s 102 -30.560919 6 Li s - 10 12.552773 1 Li s 6 -6.824288 1 Li s - 94 4.849890 6 Li s 73 -4.577494 5 Li s - 98 -4.572671 6 Li s 43 -4.502353 3 H s - 33 -4.259846 2 H s 53 -4.251264 4 H s + 33 6.693433 2 H s 43 6.693609 3 H s + 53 6.693700 4 H s 150 6.693757 8 H s + 10 -4.501430 1 Li s 69 -4.505861 5 Li s + 98 -4.507662 6 Li s 127 -4.504530 7 Li s + 32 -1.726325 2 H s 42 -1.726537 3 H s - Vector 61 Occ=0.000000D+00 E= 2.598043D-01 - MO Center= 9.2D-05, 9.4D-05, 1.0D-04, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 2.532582D-01 + MO Center= -3.0D-05, -1.4D-05, -1.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.151856 2 H s 43 3.152006 3 H s - 53 3.151962 4 H s 150 3.152148 8 H s - 10 -2.202591 1 Li s 69 -2.196561 5 Li s - 98 -2.197685 6 Li s 127 -2.197240 7 Li s - 32 -1.872145 2 H s 42 -1.872074 3 H s + 33 2.710526 2 H s 43 2.710563 3 H s + 53 2.710689 4 H s 150 2.710661 8 H s + 10 -1.941341 1 Li s 69 -1.941750 5 Li s + 98 -1.941711 6 Li s 127 -1.942300 7 Li s + 32 -1.849286 2 H s 42 -1.849287 3 H s - Vector 62 Occ=0.000000D+00 E= 2.703930D-01 - MO Center= 4.3D-05, 7.4D-05, -7.3D-07, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.667519D-01 + MO Center= -1.2D-04, 6.1D-06, -7.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.763680 1 Li dxz 85 -0.763968 5 Li dxz - 28 -0.760080 1 Li dyz 87 0.760504 5 Li dyz - 114 0.763785 6 Li dxz 116 0.760371 6 Li dyz - 143 -0.763643 7 Li dxz 145 -0.760695 7 Li dyz - 8 0.518002 1 Li py 96 0.517876 6 Li py + 28 0.855881 1 Li dyz 87 -0.855889 5 Li dyz + 116 -0.855707 6 Li dyz 145 0.855838 7 Li dyz + 7 0.527474 1 Li px 66 -0.528915 5 Li px + 95 -0.528685 6 Li px 124 0.527295 7 Li px + 26 -0.460965 1 Li dxz 85 0.460399 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 2.703930D-01 - MO Center= 7.4D-07, -1.4D-05, 9.0D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.667519D-01 + MO Center= 1.5D-05, 3.6D-05, 5.2D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.879996 1 Li dxy 84 0.879886 5 Li dxy - 113 -0.880080 6 Li dxy 142 -0.879986 7 Li dxy - 9 0.596862 1 Li pz 68 0.596450 5 Li pz - 97 -0.595733 6 Li pz 126 -0.595583 7 Li pz - 28 -0.442646 1 Li dyz 87 0.442819 5 Li dyz + 25 0.760190 1 Li dxy 84 0.760005 5 Li dxy + 113 -0.760041 6 Li dxy 142 -0.760269 7 Li dxy + 26 -0.722026 1 Li dxz 85 0.722259 5 Li dxz + 114 -0.722351 6 Li dxz 143 0.722222 7 Li dxz + 9 0.469324 1 Li pz 68 0.469182 5 Li pz - Vector 64 Occ=0.000000D+00 E= 2.842216D-01 - MO Center= -3.7D-03, 3.6D-03, -4.9D-01, r^2= 9.5D+00 + Vector 64 Occ=0.000000D+00 E= 2.803700D-01 + MO Center= -3.9D-01, 1.7D-01, -2.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.113066 1 Li dzz 88 -1.113460 5 Li dzz - 9 0.590606 1 Li pz 68 -0.592566 5 Li pz - 24 -0.561847 1 Li dxx 86 0.559562 5 Li dyy - 141 0.561748 7 Li dxx 144 -0.559674 7 Li dyy - 25 0.553726 1 Li dxy 27 -0.551549 1 Li dyy + 24 0.973743 1 Li dxx 141 -0.972830 7 Li dxx + 29 -0.876647 1 Li dzz 88 0.876575 5 Li dzz + 86 -0.644118 5 Li dyy 144 0.643361 7 Li dyy + 7 0.503713 1 Li px 124 -0.499901 7 Li px + 28 0.474908 1 Li dyz 145 -0.475303 7 Li dyz - Vector 65 Occ=0.000000D+00 E= 2.842216D-01 - MO Center= -3.0D-01, -3.1D-01, 1.3D-01, r^2= 9.6D+00 + Vector 65 Occ=0.000000D+00 E= 2.803700D-01 + MO Center= 1.1D-02, -4.8D-01, -1.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.963420 1 Li dyy 115 0.963329 6 Li dyy - 24 0.957670 1 Li dxx 141 -0.957218 7 Li dxx - 117 -0.561660 6 Li dzz 146 0.561607 7 Li dzz - 7 0.509762 1 Li px 8 -0.511408 1 Li py - 96 0.511041 6 Li py 124 -0.507582 7 Li px + 27 1.064576 1 Li dyy 115 -1.063625 6 Li dyy + 29 -0.612832 1 Li dzz 88 0.612422 5 Li dzz + 117 0.586183 6 Li dzz 146 -0.585794 7 Li dzz + 8 0.548118 1 Li py 96 -0.544025 6 Li py + 26 0.517809 1 Li dxz 114 -0.518200 6 Li dxz - Vector 66 Occ=0.000000D+00 E= 2.842217D-01 - MO Center= 3.0D-01, 3.0D-01, 3.7D-01, r^2= 9.4D+00 + Vector 66 Occ=0.000000D+00 E= 2.803703D-01 + MO Center= 3.7D-01, 3.1D-01, 3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.961193 6 Li dzz 146 -0.961106 7 Li dzz - 83 0.878224 5 Li dxx 86 -0.877064 5 Li dyy - 112 -0.878392 6 Li dxx 144 0.877260 7 Li dyy - 97 -0.510363 6 Li pz 126 0.509927 7 Li pz - 113 -0.477702 6 Li dxy 142 0.477735 7 Li dxy + 83 0.930408 5 Li dxx 112 -0.931640 6 Li dxx + 86 -0.848997 5 Li dyy 144 0.847941 7 Li dyy + 117 0.836651 6 Li dzz 146 -0.836363 7 Li dzz + 95 0.480476 6 Li px 66 -0.475072 5 Li px + 87 -0.453453 5 Li dyz 116 0.452961 6 Li dyz - Vector 67 Occ=0.000000D+00 E= 2.902237D-01 - MO Center= 1.4D-01, 4.9D-01, -1.4D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 2.830780D-01 + MO Center= 1.4D-01, 1.3D-01, -4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.722859 5 Li s 131 -30.680056 7 Li s - 65 -11.693545 5 Li s 123 8.810666 7 Li s - 66 6.274959 5 Li px 68 -6.237091 5 Li pz - 14 -5.459051 1 Li s 124 5.135023 7 Li px - 67 5.083157 5 Li py 126 -5.096466 7 Li pz + 73 38.476067 5 Li s 14 -27.964617 1 Li s + 65 -10.498800 5 Li s 6 7.632664 1 Li s + 102 -6.313864 6 Li s 67 6.272711 5 Li py + 66 6.168674 5 Li px 68 -5.129911 5 Li pz + 8 5.009106 1 Li py 7 4.907280 1 Li px - Vector 68 Occ=0.000000D+00 E= 2.902343D-01 - MO Center= -2.2D-01, 1.3D-02, 6.0D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.831061D-01 + MO Center= 2.9D-02, -2.9D-01, 1.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 32.216205 7 Li s 14 -29.150579 1 Li s - 102 -21.054499 6 Li s 73 17.988382 5 Li s - 123 -9.242840 7 Li s 6 8.363738 1 Li s - 94 6.046766 6 Li s 125 5.948795 7 Li py - 8 5.600593 1 Li py 65 -5.163469 5 Li s + 102 -31.668640 6 Li s 14 30.152583 1 Li s + 73 15.122973 5 Li s 131 -13.606923 7 Li s + 94 8.640727 6 Li s 6 -8.201210 1 Li s + 97 -5.980329 6 Li pz 9 -5.786032 1 Li pz + 95 -4.597262 6 Li px 7 -4.404879 1 Li px - Vector 69 Occ=0.000000D+00 E= 2.902441D-01 - MO Center= 7.9D-02, -5.1D-01, 8.1D-02, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.831363D-01 + MO Center= -1.7D-01, 1.6D-01, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 39.062338 6 Li s 14 -33.375772 1 Li s - 94 -11.207779 6 Li s 6 9.573047 1 Li s - 95 6.102596 6 Li px 97 6.069112 6 Li pz - 7 5.457589 1 Li px 9 5.422331 1 Li pz - 96 -4.693735 6 Li py 103 -4.060319 6 Li px + 131 39.342215 7 Li s 102 -26.461416 6 Li s + 123 -10.705457 7 Li s 14 -7.434504 1 Li s + 94 7.208406 6 Li s 125 6.338319 7 Li py + 124 -6.248389 7 Li px 73 -5.446258 5 Li s + 126 5.329627 7 Li pz 96 4.801105 6 Li py - Vector 70 Occ=0.000000D+00 E= 3.327712D-01 - MO Center= 9.6D-03, -1.0D-02, -3.8D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.355624D-01 + MO Center= 1.0D-01, 6.1D-02, 5.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -12.179412 7 Li s 98 11.871172 6 Li s - 52 -4.437314 4 H s 42 4.325077 3 H s - 123 -3.158616 7 Li s 94 3.078260 6 Li s - 53 2.995150 4 H s 43 -2.919485 3 H s - 126 2.406831 7 Li pz 97 -2.362278 6 Li pz + 10 11.806427 1 Li s 127 -6.610810 7 Li s + 149 4.166850 8 H s 6 3.759386 1 Li s + 14 -3.747122 1 Li s 150 -3.341767 8 H s + 98 -2.879266 6 Li s 7 2.714477 1 Li px + 8 2.711879 1 Li py 9 2.711450 1 Li pz - Vector 71 Occ=0.000000D+00 E= 3.327760D-01 - MO Center= -2.4D-01, -2.2D-01, 9.1D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.355813D-01 + MO Center= 1.3D-02, -2.9D-02, -8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 13.305378 5 Li s 98 -7.644606 6 Li s - 127 -7.180664 7 Li s 32 4.847310 2 H s - 65 3.451029 5 Li s 33 -3.271959 2 H s - 42 -2.784633 3 H s 72 2.723186 5 Li pz - 52 -2.615589 4 H s 66 -2.483729 5 Li px + 127 10.049847 7 Li s 98 -8.251669 6 Li s + 69 -4.525845 5 Li s 52 3.546934 4 H s + 123 3.197537 7 Li s 131 -3.141619 7 Li s + 42 -2.909685 3 H s 53 -2.843737 4 H s + 10 2.724634 1 Li s 94 -2.624220 6 Li s - Vector 72 Occ=0.000000D+00 E= 3.327928D-01 - MO Center= 2.3D-01, 2.3D-01, 2.9D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.355935D-01 + MO Center= -1.2D-01, -3.2D-02, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 14.664852 1 Li s 69 -6.321186 5 Li s - 149 5.331770 8 H s 98 -4.204595 6 Li s - 127 -4.137305 7 Li s 6 3.782843 1 Li s - 150 -3.606838 8 H s 9 2.673556 1 Li pz - 7 2.610298 1 Li px 8 2.611118 1 Li py + 69 11.043480 5 Li s 98 -8.450493 6 Li s + 32 3.891397 2 H s 65 3.509808 5 Li s + 73 -3.384770 5 Li s 33 -3.125425 2 H s + 42 -2.980098 3 H s 94 -2.686226 6 Li s + 102 2.597104 6 Li s 66 -2.541716 5 Li px - Vector 73 Occ=0.000000D+00 E= 3.523497D-01 - MO Center= 9.0D-05, 4.6D-05, 9.0D-05, r^2= 9.6D+00 + Vector 73 Occ=0.000000D+00 E= 3.450195D-01 + MO Center= -2.8D-06, 1.4D-04, 1.1D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.980077 1 Li dxx 83 0.980217 5 Li dxx - 112 0.979546 6 Li dxx 141 0.979036 7 Li dxx - 27 -0.882525 1 Li dyy 86 -0.882694 5 Li dyy - 115 -0.881651 6 Li dyy 144 -0.881827 7 Li dyy - 7 0.334958 1 Li px 66 -0.334688 5 Li px + 29 0.949181 1 Li dzz 88 0.949559 5 Li dzz + 117 0.949644 6 Li dzz 146 0.949641 7 Li dzz + 27 -0.814849 1 Li dyy 86 -0.815485 5 Li dyy + 115 -0.815260 6 Li dyy 144 -0.815252 7 Li dyy + 9 0.276562 1 Li pz 68 0.277863 5 Li pz - Vector 74 Occ=0.000000D+00 E= 3.523497D-01 - MO Center= 1.0D-04, 9.8D-05, 2.4D-04, r^2= 9.6D+00 + Vector 74 Occ=0.000000D+00 E= 3.450196D-01 + MO Center= -8.9D-05, -1.4D-04, 1.3D-05, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.074791 1 Li dzz 88 1.074359 5 Li dzz - 117 1.075325 6 Li dzz 146 1.075382 7 Li dzz - 27 -0.621953 1 Li dyy 86 -0.621652 5 Li dyy - 115 -0.621621 6 Li dyy 144 -0.622608 7 Li dyy - 24 -0.452862 1 Li dxx 83 -0.452754 5 Li dxx + 24 1.018969 1 Li dxx 83 1.018700 5 Li dxx + 112 1.018855 6 Li dxx 141 1.018921 7 Li dxx + 27 -0.625918 1 Li dyy 86 -0.625581 5 Li dyy + 115 -0.625899 6 Li dyy 144 -0.625534 7 Li dyy + 29 -0.393015 1 Li dzz 88 -0.393200 5 Li dzz - Vector 75 Occ=0.000000D+00 E= 3.580411D-01 - MO Center= -6.2D-03, -4.3D-03, -8.5D-03, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.518373D-01 + MO Center= -5.2D-02, -5.5D-02, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.417983 1 Li s 73 -10.217885 5 Li s - 131 -6.435934 7 Li s 149 4.943337 8 H s - 6 -4.374142 1 Li s 8 -2.808764 1 Li py - 102 -2.764022 6 Li s 32 -2.602693 2 H s - 7 -2.420494 1 Li px 67 -2.363040 5 Li py + 73 16.234416 5 Li s 14 -13.476681 1 Li s + 32 5.315303 2 H s 149 -4.413934 8 H s + 65 -3.001610 5 Li s 6 2.494539 1 Li s + 66 2.313906 5 Li px 7 2.260153 1 Li px + 67 2.208640 5 Li py 8 2.150971 1 Li py - Vector 76 Occ=0.000000D+00 E= 3.580450D-01 - MO Center= -7.1D-04, 1.1D-02, 2.0D-05, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.518428D-01 + MO Center= 9.7D-02, 1.1D-02, 1.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.429710 7 Li s 73 15.799422 5 Li s - 52 -4.181030 4 H s 32 4.019922 2 H s - 123 3.705074 7 Li s 65 -3.563536 5 Li s - 126 -2.864878 7 Li pz 68 -2.845139 5 Li pz - 14 2.596159 1 Li s 124 2.360740 7 Li px + 14 12.459401 1 Li s 131 -12.063014 7 Li s + 102 -8.852892 6 Li s 73 8.456498 5 Li s + 149 4.067800 8 H s 52 -3.941494 4 H s + 9 -2.965646 1 Li pz 126 -2.959314 7 Li pz + 42 -2.897657 3 H s 68 -2.889496 5 Li pz - Vector 77 Occ=0.000000D+00 E= 3.580502D-01 - MO Center= 7.0D-03, -5.9D-03, 8.6D-03, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 3.518476D-01 + MO Center= -4.6D-02, 4.4D-02, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.662290 6 Li s 131 -9.296287 7 Li s - 73 -6.601623 5 Li s 42 5.000006 3 H s - 94 -4.433597 6 Li s 14 -3.764400 1 Li s - 96 -2.757146 6 Li py 95 2.433102 6 Li px - 52 -2.364216 4 H s 125 -2.241987 7 Li py + 102 16.083788 6 Li s 131 -13.774152 7 Li s + 42 5.255535 3 H s 52 -4.497693 4 H s + 94 -2.975535 6 Li s 123 2.545972 7 Li s + 96 -2.299327 6 Li py 95 2.238522 6 Li px + 125 -2.242539 7 Li py 124 2.198326 7 Li px - Vector 78 Occ=0.000000D+00 E= 3.602974D-01 - MO Center= 3.3D-01, 3.1D-01, 3.8D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.735861D-01 + MO Center= 1.7D-02, 1.9D-02, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.078146 6 Li pz 126 -5.080636 7 Li pz - 66 4.742089 5 Li px 95 -4.736023 6 Li px - 67 -4.595775 5 Li py 125 4.589394 7 Li py - 113 -2.869965 6 Li dxy 142 2.868825 7 Li dxy - 87 -2.679830 5 Li dyz 116 2.682733 6 Li dyz + 97 5.509786 6 Li pz 126 -5.512550 7 Li pz + 113 -3.272884 6 Li dxy 142 3.272745 7 Li dxy + 67 -2.935876 5 Li py 125 2.934420 7 Li py + 8 -2.749560 1 Li py 66 2.762375 5 Li px + 95 -2.758143 6 Li px 96 2.748149 6 Li py - Vector 79 Occ=0.000000D+00 E= 3.602988D-01 - MO Center= -1.9D-01, -4.3D-01, 1.1D-01, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.735875D-01 + MO Center= -3.2D-01, 2.7D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 5.587559 1 Li py 96 -5.575580 6 Li py - 7 -4.408399 1 Li px 124 4.418792 7 Li px - 26 -3.152562 1 Li dxz 114 3.158707 6 Li dxz - 97 -2.978249 6 Li pz 126 2.976419 7 Li pz - 66 2.612378 5 Li px 95 -2.602314 6 Li px + 7 4.810597 1 Li px 124 -4.804672 7 Li px + 67 4.610023 5 Li py 125 -4.618693 7 Li py + 28 -2.857451 1 Li dyz 145 2.858409 7 Li dyz + 85 -2.740770 5 Li dxz 143 2.739745 7 Li dxz + 9 -2.422608 1 Li pz 68 2.420072 5 Li pz - Vector 80 Occ=0.000000D+00 E= 3.602992D-01 - MO Center= -1.4D-01, 1.2D-01, -4.9D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.735893D-01 + MO Center= 3.0D-01, -2.9D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.791831 1 Li pz 68 -5.776698 5 Li pz - 7 -3.887442 1 Li px 124 3.889921 7 Li px - 67 -3.425124 5 Li py 125 3.416210 7 Li py - 25 -3.270506 1 Li dxy 84 3.277614 5 Li dxy - 13 -2.629570 1 Li pz 72 2.633804 5 Li pz + 9 4.952663 1 Li pz 68 -4.947739 5 Li pz + 66 -4.242939 5 Li px 95 4.240713 6 Li px + 8 -4.143823 1 Li py 96 4.137903 6 Li py + 25 -2.942480 1 Li dxy 84 2.943139 5 Li dxy + 87 2.517847 5 Li dyz 116 -2.518319 6 Li dyz - Vector 81 Occ=0.000000D+00 E= 4.436750D-01 - MO Center= -4.3D-05, -3.2D-05, -6.3D-05, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.410760D-01 + MO Center= 1.0D-04, 4.6D-06, 1.1D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.235906 1 Li s 65 3.235529 5 Li s - 94 3.235360 6 Li s 123 3.235439 7 Li s - 24 -1.476697 1 Li dxx 27 -1.476673 1 Li dyy - 29 -1.476692 1 Li dzz 83 -1.476619 5 Li dxx - 86 -1.476591 5 Li dyy 88 -1.476536 5 Li dzz + 6 3.399340 1 Li s 65 3.399673 5 Li s + 94 3.399715 6 Li s 123 3.399426 7 Li s + 24 -1.554984 1 Li dxx 27 -1.554907 1 Li dyy + 29 -1.554890 1 Li dzz 83 -1.555032 5 Li dxx + 86 -1.555040 5 Li dyy 88 -1.555074 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.731761D-01 - MO Center= 6.2D-02, -6.0D-01, -6.9D-02, r^2= 8.7D+00 + Vector 82 Occ=0.000000D+00 E= 4.737034D-01 + MO Center= 1.5D-01, 1.8D-01, 1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 12.340185 7 Li s 73 -11.061778 5 Li s - 52 4.690564 4 H s 32 -4.204691 2 H s - 53 -3.740602 4 H s 33 3.353133 2 H s - 123 -1.758982 7 Li s 65 1.576814 5 Li s - 132 1.448764 7 Li px 134 -1.413102 7 Li pz + 14 9.206699 1 Li s 149 4.961216 8 H s + 10 -4.297971 1 Li s 150 -3.805225 8 H s + 73 -3.730503 5 Li s 102 -3.235375 6 Li s + 6 -2.531908 1 Li s 131 -2.240817 7 Li s + 32 -2.011600 2 H s 29 1.834062 1 Li dzz - Vector 83 Occ=0.000000D+00 E= 4.731763D-01 - MO Center= -4.7D-01, 1.9D-01, -3.4D-01, r^2= 8.7D+00 + Vector 83 Occ=0.000000D+00 E= 4.737053D-01 + MO Center= -2.4D-01, -7.4D-02, 5.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.505654 6 Li s 73 -7.866406 5 Li s - 131 -5.663460 7 Li s 42 5.132671 3 H s - 43 -4.093164 3 H s 32 -2.989625 2 H s - 33 2.384157 2 H s 52 -2.152196 4 H s - 94 -1.925099 6 Li s 53 1.716294 4 H s + 73 8.215543 5 Li s 102 -6.388698 6 Li s + 32 4.428134 2 H s 69 -3.838584 5 Li s + 42 -3.443851 3 H s 33 -3.396575 2 H s + 98 2.985156 6 Li s 43 2.641607 3 H s + 131 -2.344433 7 Li s 65 -2.260206 5 Li s - Vector 84 Occ=0.000000D+00 E= 4.732178D-01 - MO Center= 4.0D-01, 4.1D-01, 4.0D-01, r^2= 8.6D+00 + Vector 84 Occ=0.000000D+00 E= 4.737057D-01 + MO Center= 8.7D-02, -1.0D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.573034 1 Li s 149 5.472613 8 H s - 102 -4.882854 6 Li s 73 -4.850732 5 Li s - 131 -4.839481 7 Li s 150 -4.365665 8 H s - 6 -2.060541 1 Li s 42 -1.835127 3 H s - 32 -1.823772 2 H s 52 -1.819626 4 H s + 131 8.670424 7 Li s 102 -5.857963 6 Li s + 52 4.669593 4 H s 127 -4.048265 7 Li s + 53 -3.581743 4 H s 42 -3.155888 3 H s + 98 2.736138 6 Li s 43 2.420694 3 H s + 123 -2.383986 7 Li s 73 -2.034206 5 Li s - Vector 85 Occ=0.000000D+00 E= 4.837763D-01 - MO Center= 2.1D-05, 4.5D-05, 5.7D-05, r^2= 8.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.788925D-01 + MO Center= -3.9D-01, -1.9D-01, -2.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.135936 1 Li px 66 -1.134975 5 Li px - 95 -1.134588 6 Li px 124 1.136894 7 Li px - 8 -1.070875 1 Li py 67 1.068060 5 Li py - 96 -1.070999 6 Li py 125 1.067449 7 Li py - 24 0.972829 1 Li dxx 83 0.973879 5 Li dxx + 14 8.949628 1 Li s 10 5.808147 1 Li s + 131 -5.274036 7 Li s 127 -3.411069 7 Li s + 73 -2.266738 5 Li s 27 -2.079226 1 Li dyy + 149 2.060129 8 H s 29 -2.044728 1 Li dzz + 24 -1.924855 1 Li dxx 69 -1.476798 5 Li s - Vector 86 Occ=0.000000D+00 E= 4.837763D-01 - MO Center= 3.0D-05, 2.1D-05, 4.7D-05, r^2= 8.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.788975D-01 + MO Center= -9.2D-03, 3.7D-01, 1.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.274323 1 Li pz 68 1.273681 5 Li pz - 97 -1.272064 6 Li pz 126 -1.272033 7 Li pz - 29 1.094061 1 Li dzz 88 1.091173 5 Li dzz - 117 1.090931 6 Li dzz 146 1.090803 7 Li dzz - 8 -0.692512 1 Li py 67 0.694778 5 Li py + 131 -7.372041 7 Li s 73 7.141165 5 Li s + 127 -4.771225 7 Li s 69 4.620230 5 Li s + 102 2.375266 6 Li s 14 -2.144364 1 Li s + 141 1.840044 7 Li dxx 83 -1.793546 5 Li dxx + 52 -1.694384 4 H s 146 1.659292 7 Li dzz - Vector 87 Occ=0.000000D+00 E= 4.848016D-01 - MO Center= -3.0D-01, 3.9D-01, 5.7D-01, r^2= 8.5D+00 + Vector 87 Occ=0.000000D+00 E= 4.789024D-01 + MO Center= 4.0D-01, -1.8D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 8.027085 7 Li s 131 6.928054 7 Li s - 98 -4.366830 6 Li s 102 -3.771207 6 Li s - 141 -2.632651 7 Li dxx 69 -2.600416 5 Li s - 144 -2.587601 7 Li dyy 146 -2.533294 7 Li dzz - 73 -2.244281 5 Li s 124 -1.826027 7 Li px + 102 8.900852 6 Li s 98 5.752265 6 Li s + 73 -5.524480 5 Li s 69 -3.575148 5 Li s + 131 -2.128799 7 Li s 115 -2.064757 6 Li dyy + 42 2.043585 3 H s 117 -2.029520 6 Li dzz + 112 -1.893568 6 Li dxx 43 -1.433457 3 H s - Vector 88 Occ=0.000000D+00 E= 4.848026D-01 - MO Center= 6.6D-01, 4.5D-02, -3.3D-02, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.897890D-01 + MO Center= -1.1D-04, -6.8D-05, -4.0D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.871595 5 Li s 98 -6.487121 6 Li s - 73 5.932376 5 Li s 102 -5.604145 6 Li s - 88 -2.306780 5 Li dzz 86 -2.245901 5 Li dyy - 117 2.190913 6 Li dzz 115 2.129390 6 Li dyy - 83 -2.084598 5 Li dxx 112 1.945613 6 Li dxx + 7 1.140345 1 Li px 66 -1.139825 5 Li px + 95 -1.139824 6 Li px 124 1.140313 7 Li px + 24 0.965077 1 Li dxx 83 0.964823 5 Li dxx + 112 0.964763 6 Li dxx 141 0.964933 7 Li dxx + 8 -0.640541 1 Li py 67 0.640217 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.848041D-01 - MO Center= -3.6D-01, -4.3D-01, -5.4D-01, r^2= 8.4D+00 + Vector 89 Occ=0.000000D+00 E= 4.897891D-01 + MO Center= -9.4D-05, 2.9D-05, -6.4D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.171095 1 Li s 14 7.071910 1 Li s - 69 -3.817943 5 Li s 73 -3.302573 5 Li s - 98 -2.719404 6 Li s 24 -2.663417 1 Li dxx - 27 -2.629982 1 Li dyy 29 -2.595401 1 Li dzz - 102 -2.349203 6 Li s 7 -1.766978 1 Li px + 9 -1.028096 1 Li pz 68 -1.028105 5 Li pz + 97 1.027848 6 Li pz 126 1.027725 7 Li pz + 8 0.946598 1 Li py 67 -0.946895 5 Li py + 96 0.946565 6 Li py 125 -0.946851 7 Li py + 29 -0.870000 1 Li dzz 88 -0.870131 5 Li dzz - Vector 90 Occ=0.000000D+00 E= 5.059280D-01 - MO Center= 5.7D-04, 6.0D-04, 6.0D-04, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 5.118087D-01 + MO Center= 2.6D-05, 5.6D-05, 2.5D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.743784 2 H s 43 6.743790 3 H s - 53 6.743691 4 H s 150 6.748676 8 H s - 10 -4.783990 1 Li s 69 -4.774397 5 Li s - 98 -4.774420 6 Li s 127 -4.774201 7 Li s - 32 -3.305478 2 H s 42 -3.305551 3 H s + 33 6.664894 2 H s 43 6.664989 3 H s + 53 6.664778 4 H s 150 6.664962 8 H s + 10 -4.592457 1 Li s 69 -4.593938 5 Li s + 98 -4.593801 6 Li s 127 -4.592682 7 Li s + 32 -3.414986 2 H s 42 -3.415115 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.148042D-01 + MO Center= -3.1D-01, -1.8D-01, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.257827 1 Li px 124 -2.255015 7 Li px + 28 -2.224560 1 Li dyz 145 2.224122 7 Li dyz + 97 1.930576 6 Li pz 126 -1.932923 7 Li pz + 113 -1.903312 6 Li dxy 142 1.903718 7 Li dxy + 8 -1.760610 1 Li py 96 1.759448 6 Li py + + Vector 92 Occ=0.000000D+00 E= 5.148049D-01 + MO Center= -9.2D-03, 3.4D-01, -1.4D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 2.427171 5 Li py 125 -2.429069 7 Li py + 85 -2.392790 5 Li dxz 143 2.393166 7 Li dxz + 9 -1.504904 1 Li pz 68 1.505010 5 Li pz + 25 1.483208 1 Li dxy 84 -1.483275 5 Li dxy + 97 -1.426041 6 Li pz 126 1.425552 7 Li pz + + Vector 93 Occ=0.000000D+00 E= 5.148055D-01 + MO Center= 3.2D-01, -1.6D-01, -2.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.295459 5 Li px 95 -2.296133 6 Li px + 87 -2.262264 5 Li dyz 116 2.262334 6 Li dyz + 9 -1.908574 1 Li pz 68 1.907266 5 Li pz + 25 1.880540 1 Li dxy 84 -1.880401 5 Li dxy + 8 1.674623 1 Li py 96 -1.672332 6 Li py + + Vector 94 Occ=0.000000D+00 E= 5.801039D-01 + MO Center= -4.8D-02, -4.5D-02, -9.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.080944 1 Li s 65 -3.612819 5 Li s + 8 3.467249 1 Li py 7 3.354556 1 Li px + 14 -2.968071 1 Li s 67 2.721110 5 Li py + 9 2.638004 1 Li pz 66 2.608615 5 Li px + 125 2.055782 7 Li py 95 1.837754 6 Li px + + Vector 95 Occ=0.000000D+00 E= 5.801174D-01 + MO Center= 1.7D-02, 7.3D-02, -7.2D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.085918 5 Li s 123 -4.427609 7 Li s + 68 3.707469 5 Li pz 126 3.508539 7 Li pz + 97 2.854750 6 Li pz 9 2.655870 1 Li pz + 73 -2.476447 5 Li s 66 -2.452736 5 Li px + 94 -2.260900 6 Li s 124 -2.254327 7 Li px + + Vector 96 Occ=0.000000D+00 E= 5.801275D-01 + MO Center= 3.1D-02, -2.8D-02, 9.8D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.799433 6 Li s 123 -4.275583 7 Li s + 96 3.453938 6 Li py 95 -3.318581 6 Li px + 125 2.993576 7 Li py 124 -2.859353 7 Li px + 102 -2.838404 6 Li s 97 -2.245632 6 Li pz + 131 2.091653 7 Li s 67 1.996319 5 Li py + + Vector 97 Occ=0.000000D+00 E= 6.851107D-01 + MO Center= -5.1D-02, -5.2D-02, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.153074 1 Li s 73 -21.857798 5 Li s + 7 -5.380496 1 Li px 8 -5.380953 1 Li py + 9 -5.388471 1 Li pz 66 -4.498969 5 Li px + 67 -4.498661 5 Li py 68 4.509907 5 Li pz + 6 -3.784919 1 Li s 29 -3.283177 1 Li dzz + + Vector 98 Occ=0.000000D+00 E= 6.851245D-01 + MO Center= 1.4D-01, -4.0D-02, 1.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.918074 6 Li s 73 -19.490500 5 Li s + 14 -13.584417 1 Li s 131 11.156827 7 Li s + 95 4.523318 6 Li px 96 -4.520566 6 Li py + 97 4.511180 6 Li pz 66 -4.030803 5 Li px + 67 -4.026631 5 Li py 68 4.016893 5 Li pz + + Vector 99 Occ=0.000000D+00 E= 6.851398D-01 + MO Center= -8.9D-02, 9.2D-02, 2.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 27.415595 7 Li s 102 -19.771708 6 Li s + 124 -5.639657 7 Li px 125 5.640492 7 Li py + 126 5.646163 7 Li pz 73 -4.250428 5 Li s + 95 -4.069688 6 Li px 96 4.069884 6 Li py + 97 -4.081712 6 Li pz 123 -3.969589 7 Li s + + Vector 100 Occ=0.000000D+00 E= 8.827084D-01 + MO Center= 2.3D-01, 5.5D-02, 5.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.531091 1 Li s 127 -4.350271 7 Li s + 149 3.998891 8 H s 52 -3.145075 4 H s + 14 2.416506 1 Li s 131 -1.909476 7 Li s + 13 1.119045 1 Li pz 12 1.097432 1 Li py + 124 -0.993244 7 Li px 130 0.996551 7 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.827123D-01 + MO Center= -6.2D-03, 2.7D-02, -1.3D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.599790 6 Li s 127 -4.222637 7 Li s + 42 3.324952 3 H s 52 -3.052413 4 H s + 10 -2.554131 1 Li s 69 2.177467 5 Li s + 102 2.023969 6 Li s 131 -1.855455 7 Li s + 149 -1.846299 8 H s 32 1.574116 2 H s + + Vector 102 Occ=0.000000D+00 E= 8.827168D-01 + MO Center= -2.2D-01, -8.0D-02, 7.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.720044 5 Li s 32 4.134318 2 H s + 98 -4.007995 6 Li s 42 -2.896833 3 H s + 73 2.521148 5 Li s 102 -1.767804 6 Li s + 72 1.132162 5 Li pz 71 -1.109289 5 Li py + 95 1.027125 6 Li px 9 -0.989280 1 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.842601D-01 + MO Center= 6.0D-02, 3.2D-02, -3.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.519308 1 Li px 124 -1.517242 7 Li px + 8 -1.179108 1 Li py 96 1.176962 6 Li py + 97 1.082654 6 Li pz 126 -1.084225 7 Li pz + 24 0.992228 1 Li dxx 141 -0.990125 7 Li dxx + 27 -0.769940 1 Li dyy 115 0.767824 6 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.842603D-01 + MO Center= 1.3D-03, -3.2D-03, 5.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.524061 1 Li pz 68 -1.523483 5 Li pz + 67 -1.044082 5 Li py 125 1.044361 7 Li py + 8 -0.992969 1 Li py 29 0.994688 1 Li dzz + 88 -0.994304 5 Li dzz 96 0.993229 6 Li py + 86 0.681237 5 Li dyy 144 -0.681630 7 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.842605D-01 + MO Center= -6.7D-02, -3.0D-02, -2.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.530419 5 Li px 95 -1.531307 6 Li px + 67 -1.143789 5 Li py 125 1.145958 7 Li py + 97 1.071235 6 Li pz 126 -1.072884 7 Li pz + 83 -0.998171 5 Li dxx 112 0.999469 6 Li dxx + 86 0.746197 5 Li dyy 144 -0.748313 7 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.973786D-01 + MO Center= 2.9D-05, 1.7D-05, 3.6D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.069702 1 Li s 65 3.069640 5 Li s + 94 3.069272 6 Li s 123 3.069392 7 Li s + 24 -1.298449 1 Li dxx 27 -1.298372 1 Li dyy + 29 -1.298364 1 Li dzz 83 -1.298449 5 Li dxx + 86 -1.298381 5 Li dyy 88 -1.298532 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.704185D-01 + MO Center= -1.4D-05, -2.9D-06, -2.8D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.789037 1 Li dzz 88 0.789010 5 Li dzz + 117 0.788981 6 Li dzz 146 0.789029 7 Li dzz + 27 -0.688148 1 Li dyy 86 -0.688137 5 Li dyy + 115 -0.688148 6 Li dyy 144 -0.688173 7 Li dyy + 9 0.597471 1 Li pz 68 0.597421 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.704186D-01 + MO Center= 2.3D-06, 3.5D-07, -2.5D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.852861 1 Li dxx 83 0.852810 5 Li dxx + 112 0.852859 6 Li dxx 141 0.852836 7 Li dxx + 7 0.645788 1 Li px 66 -0.645615 5 Li px + 95 -0.645746 6 Li px 124 0.645739 7 Li px + 27 -0.513791 1 Li dyy 86 -0.513774 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.029490D+00 + MO Center= 4.4D-02, 1.4D-02, 1.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.053385 8 H s 52 -1.511897 4 H s + 6 1.484989 1 Li s 150 -1.325574 8 H s + 123 -1.093410 7 Li s 53 0.976030 4 H s + 10 -0.835054 1 Li s 57 0.616442 4 H px + 127 0.614769 7 Li s 154 -0.541962 8 H px + + Vector 110 Occ=0.000000D+00 E= 1.029490D+00 + MO Center= -2.2D-03, 5.5D-03, -3.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.757170 3 H s 52 -1.590882 4 H s + 94 1.270662 6 Li s 123 -1.150431 7 Li s + 43 -1.134414 3 H s 53 1.027022 4 H s + 149 -0.802725 8 H s 98 -0.714282 6 Li s + 127 0.646784 7 Li s 32 0.636473 2 H s + + Vector 111 Occ=0.000000D+00 E= 1.029491D+00 + MO Center= -4.1D-02, -1.9D-02, 1.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.136827 2 H s 65 1.545159 5 Li s + 33 -1.379497 2 H s 42 -1.333467 3 H s + 94 -0.964214 6 Li s 69 -0.868440 5 Li s + 43 0.860852 3 H s 47 -0.618984 3 H px + 98 0.541919 6 Li s 58 -0.534266 4 H py + + Vector 112 Occ=0.000000D+00 E= 1.072335D+00 + MO Center= 1.8D-06, 5.9D-06, 3.7D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.706245 1 Li dxy 78 0.706245 5 Li dxy + 107 -0.706248 6 Li dxy 136 -0.706249 7 Li dxy + 20 -0.602145 1 Li dxz 79 0.602159 5 Li dxz + 108 -0.602151 6 Li dxz 137 0.602158 7 Li dxz + 25 -0.449050 1 Li dxy 84 -0.449057 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.072335D+00 + MO Center= 1.2D-05, 2.2D-06, 6.1D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.755395 1 Li dyz 81 -0.755413 5 Li dyz + 110 -0.755412 6 Li dyz 139 0.755400 7 Li dyz + 28 -0.480321 1 Li dyz 87 0.480321 5 Li dyz + 116 0.480326 6 Li dyz 145 -0.480286 7 Li dyz + 20 -0.467849 1 Li dxz 79 0.467853 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.170431D+00 + MO Center= -5.4D-02, -4.7D-02, -5.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.631527 1 Li s 131 -2.484944 7 Li s + 73 -2.265291 5 Li s 102 -1.881282 6 Li s + 7 -1.506852 1 Li px 8 -1.508346 1 Li py + 9 -1.507384 1 Li pz 26 -1.351290 1 Li dxz + 25 -1.321306 1 Li dxy 28 -1.303735 1 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.170432D+00 + MO Center= 4.1D-02, 6.0D-02, -2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.204628 5 Li s 131 -3.699492 7 Li s + 102 -2.528671 6 Li s 66 1.412770 5 Li px + 68 -1.419089 5 Li pz 67 1.409848 5 Li py + 84 -1.407824 5 Li dxy 87 1.206943 5 Li dyz + 69 -1.183922 5 Li s 85 1.115036 5 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.170432D+00 + MO Center= 1.3D-02, -1.3D-02, 7.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.833577 6 Li s 131 -4.919631 7 Li s + 95 1.331832 6 Li px 96 -1.332273 6 Li py + 97 1.321010 6 Li pz 114 -1.291981 6 Li dxz + 116 1.278297 6 Li dyz 143 -1.156297 7 Li dxz + 145 1.142610 7 Li dyz 124 1.124040 7 Li px + + Vector 117 Occ=0.000000D+00 E= 1.241831D+00 + MO Center= 1.5D-05, 7.7D-06, 8.1D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.192636 1 Li s 65 4.193301 5 Li s + 94 4.193295 6 Li s 123 4.193056 7 Li s + 33 2.193252 2 H s 43 2.193242 3 H s + 53 2.193218 4 H s 150 2.193138 8 H s + 32 -1.722432 2 H s 42 -1.722423 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.303928D+00 + MO Center= 5.3D-01, 2.2D-01, -1.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.181434 5 Li s 94 -7.006663 6 Li s + 73 -5.820335 5 Li s 102 4.006089 6 Li s + 69 3.135520 5 Li s 123 -2.390679 7 Li s + 83 -2.284370 5 Li dxx 98 -2.157477 6 Li s + 86 -2.128493 5 Li dyy 88 -2.074116 5 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.303929D+00 + MO Center= -8.6D-02, 1.4D-01, 5.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.482276 7 Li s 94 -7.681382 6 Li s + 131 -5.428397 7 Li s 102 4.395000 6 Li s + 65 -2.969309 5 Li s 127 2.919303 7 Li s + 98 -2.365264 6 Li s 146 -2.166410 7 Li dzz + 144 -2.007272 7 Li dyy 117 1.865092 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.303932D+00 + MO Center= -4.5D-01, -3.6D-01, -3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.831535 1 Li s 14 -6.204729 1 Li s + 123 -4.868075 7 Li s 10 3.334883 1 Li s + 94 -3.350849 6 Li s 131 2.785949 7 Li s + 65 -2.614122 5 Li s 24 -2.342493 1 Li dxx + 27 -2.291294 1 Li dyy 29 -2.266398 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.316741D+00 + MO Center= -8.1D-02, -6.2D-02, 2.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.560253 6 Li pz 126 -1.560249 7 Li pz + 113 -1.148214 6 Li dxy 142 1.148226 7 Li dxy + 7 1.085260 1 Li px 124 -1.084667 7 Li px + 8 -0.872282 1 Li py 96 0.871753 6 Li py + 107 0.820385 6 Li dxy 136 -0.820379 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.316741D+00 + MO Center= 1.1D-02, 1.5D-01, 3.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.384695 5 Li py 125 -1.385363 7 Li py + 66 -1.114225 5 Li px 95 1.114459 6 Li px + 7 1.069840 1 Li px 124 -1.069672 7 Li px + 85 -1.019536 5 Li dxz 143 1.019522 7 Li dxz + 87 0.820226 5 Li dyz 116 -0.820228 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.316741D+00 + MO Center= 7.0D-02, -8.6D-02, -2.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.562009 1 Li pz 68 -1.561125 5 Li pz + 25 -1.149962 1 Li dxy 84 1.150050 5 Li dxy + 8 -1.076548 1 Li py 96 1.075891 6 Li py + 66 -0.918783 5 Li px 95 0.918366 6 Li px + 19 0.821633 1 Li dxy 78 -0.821673 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.318138D+00 + MO Center= -2.1D-05, -3.8D-05, -1.3D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.488748 1 Li dxx 77 0.488757 5 Li dxx + 106 0.488703 6 Li dxx 135 0.488631 7 Li dxx + 21 -0.361300 1 Li dyy 80 -0.361253 5 Li dyy + 109 -0.361248 6 Li dyy 138 -0.361328 7 Li dyy + 37 -0.357211 2 H px 47 -0.357230 3 H px + + Vector 125 Occ=0.000000D+00 E= 1.318138D+00 + MO Center= -3.9D-05, 2.1D-05, -2.8D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.490723 1 Li dzz 82 0.490718 5 Li dzz + 111 0.490775 6 Li dzz 140 0.490756 7 Li dzz + 39 0.358720 2 H pz 49 -0.358718 3 H pz + 59 -0.358693 4 H pz 156 0.358717 8 H pz + 21 -0.355770 1 Li dyy 80 -0.355761 5 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.388088D+00 + MO Center= -3.7D-01, -1.2D-01, 1.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.864090 1 Li dyz 145 -0.864095 7 Li dyz + 7 -0.750051 1 Li px 124 0.749889 7 Li px + 18 0.603693 1 Li dxx 135 -0.603609 7 Li dxx + 22 -0.598013 1 Li dyz 26 -0.596837 1 Li dxz + 114 0.596860 6 Li dxz 139 0.598017 7 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.388089D+00 + MO Center= 6.8D-02, -1.2D-01, -3.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.841723 1 Li dxy 84 -0.841741 5 Li dxy + 9 -0.730643 1 Li pz 68 0.730466 5 Li pz + 26 -0.646752 1 Li dxz 114 0.646764 6 Li dxz + 23 0.587989 1 Li dzz 82 -0.588015 5 Li dzz + 19 -0.582537 1 Li dxy 78 0.582543 5 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.388090D+00 + MO Center= 3.0D-01, 2.4D-01, 2.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.778278 5 Li dyz 116 -0.778289 6 Li dyz + 85 -0.703119 5 Li dxz 143 0.703119 7 Li dxz + 66 -0.675611 5 Li px 95 0.675570 6 Li px + 113 0.673309 6 Li dxy 142 -0.673313 7 Li dxy + 67 0.610268 5 Li py 125 -0.610338 7 Li py + + Vector 129 Occ=0.000000D+00 E= 1.488212D+00 + MO Center= 4.3D-01, 3.8D-01, 4.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.947611 1 Li s 6 5.011775 1 Li s + 131 -3.286344 7 Li s 73 -3.245336 5 Li s + 102 -2.415940 6 Li s 123 -1.840324 7 Li s + 65 -1.819690 5 Li s 24 -1.798389 1 Li dxx + 29 -1.797316 1 Li dzz 27 -1.773122 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.488214D+00 + MO Center= 2.5D-02, -6.2D-01, -2.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.469442 7 Li s 73 7.168981 5 Li s + 123 -4.181791 7 Li s 65 4.013854 5 Li s + 144 1.629465 7 Li dyy 86 -1.581147 5 Li dyy + 53 1.455905 4 H s 146 1.430998 7 Li dzz + 141 1.419511 7 Li dxx 33 -1.397470 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.488215D+00 + MO Center= -4.6D-01, 2.5D-01, -4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.632386 6 Li s 94 4.832964 6 Li s + 73 -4.303184 5 Li s 131 -3.729801 7 Li s + 65 -2.410170 5 Li s 123 -2.086843 7 Li s + 112 -1.767415 6 Li dxx 117 -1.750581 6 Li dzz + 43 -1.682706 3 H s 115 -1.659584 6 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.535170D+00 + MO Center= -1.3D-05, -2.6D-05, -3.6D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.197487 1 Li s 65 14.196717 5 Li s + 94 14.196575 6 Li s 123 14.196427 7 Li s + 24 -4.714759 1 Li dxx 27 -4.714698 1 Li dyy + 29 -4.714663 1 Li dzz 83 -4.714521 5 Li dxx + 86 -4.714493 5 Li dyy 88 -4.714561 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.657894D+00 + MO Center= -5.7D-05, -1.6D-05, -6.2D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.818408 1 Li s 65 4.814931 5 Li s + 94 4.812068 6 Li s 123 4.813930 7 Li s + 24 -1.620014 1 Li dxx 27 -1.619988 1 Li dyy + 29 -1.619993 1 Li dzz 83 -1.618533 5 Li dxx + 86 -1.618533 5 Li dyy 88 -1.618577 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.691074D+00 + MO Center= -6.9D-01, -5.4D-01, -5.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.234445 1 Li s 14 14.071433 1 Li s + 24 -7.898803 1 Li dxx 27 -7.922805 1 Li dyy + 29 -7.913993 1 Li dzz 123 -7.316798 7 Li s + 131 -5.975333 7 Li s 65 -5.490102 5 Li s + 73 -4.479769 5 Li s 94 -4.431264 6 Li s + + Vector 135 Occ=0.000000D+00 E= 1.691100D+00 + MO Center= -1.5D-01, 8.3D-01, 2.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 15.169842 7 Li s 131 12.393758 7 Li s + 65 -12.198765 5 Li s 73 -9.965918 5 Li s + 141 -7.018572 7 Li dxx 146 -6.970189 7 Li dzz + 144 -6.905264 7 Li dyy 83 5.671006 5 Li dxx + 88 5.622585 5 Li dzz 86 5.508235 5 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.691108D+00 + MO Center= 8.4D-01, -2.9D-01, 3.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 16.163889 6 Li s 102 13.207693 6 Li s + 65 -11.012490 5 Li s 73 -8.993046 5 Li s + 115 -7.457044 6 Li dyy 117 -7.432142 6 Li dzz + 112 -7.374436 6 Li dxx 86 5.120368 5 Li dyy + 88 5.095526 5 Li dzz 83 4.952030 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.604092D+00 + MO Center= -3.4D-06, 4.7D-07, -3.7D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.252219 2 H s 43 2.252219 3 H s + 53 2.252213 4 H s 150 2.252201 8 H s + 10 -1.581667 1 Li s 69 -1.581830 5 Li s + 98 -1.581792 6 Li s 127 -1.581758 7 Li s + 6 1.448567 1 Li s 65 1.448540 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.697761D+00 + MO Center= -8.9D-01, -4.7D-01, 4.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.594913 5 Li s 102 -5.058979 6 Li s + 31 -2.229575 2 H s 32 1.921775 2 H s + 131 -1.902110 7 Li s 33 -1.693634 2 H s + 14 -1.633826 1 Li s 30 1.383297 2 H s + 41 1.312249 3 H s 69 1.234687 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.697763D+00 + MO Center= -1.1D-01, 3.6D-01, -5.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.316761 6 Li s 131 -5.360469 7 Li s + 14 -4.265727 1 Li s 73 2.309435 5 Li s + 41 -1.897624 3 H s 42 1.635649 3 H s + 43 -1.441493 3 H s 51 1.390117 4 H s + 52 -1.198213 4 H s 40 1.177342 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.697764D+00 + MO Center= 1.0D+00, 1.1D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.648001 1 Li s 131 -6.856766 7 Li s + 148 -1.983260 8 H s 51 1.778005 4 H s + 149 1.709456 8 H s 52 -1.532535 4 H s + 150 -1.506589 8 H s 53 1.350654 4 H s + 147 1.230471 8 H s 10 1.098421 1 Li s + + Vector 141 Occ=0.000000D+00 E= 4.138125D+00 + MO Center= -4.4D-01, -3.1D-01, -2.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.705006 5 Li px 95 -0.704749 6 Li px + 67 -0.613257 5 Li py 125 0.612385 7 Li py + 34 0.590575 2 H px 44 -0.590897 3 H px + 35 -0.513243 2 H py 55 0.514414 4 H py + 97 0.503071 6 Li pz 126 -0.502605 7 Li pz + + Vector 142 Occ=0.000000D+00 E= 4.138125D+00 + MO Center= 5.2D-01, 1.6D-01, -1.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.749319 1 Li px 124 -0.750200 7 Li px + 54 -0.628286 4 H px 151 0.629460 8 H px + 97 0.519140 6 Li pz 126 -0.518418 7 Li pz + 57 0.484663 4 H px 154 -0.485558 8 H px + 8 -0.471641 1 Li py 96 0.472539 6 Li py + + Vector 143 Occ=0.000000D+00 E= 4.138125D+00 + MO Center= -6.8D-02, 1.5D-01, 4.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.712397 1 Li pz 68 -0.712799 5 Li pz + 36 -0.597226 2 H pz 153 0.597766 8 H pz + 8 -0.574032 1 Li py 96 0.574261 6 Li py + 45 0.481262 3 H py 152 -0.481572 8 H py + 39 0.460725 2 H pz 156 -0.461137 8 H pz + + Vector 144 Occ=0.000000D+00 E= 4.138694D+00 + MO Center= -4.0D-01, -2.2D-01, -2.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.246568 1 Li s 10 1.778180 1 Li s + 131 -1.778851 7 Li s 6 -1.214094 1 Li s + 127 -0.974090 7 Li s 73 -0.802656 5 Li s + 149 0.746461 8 H s 102 -0.665062 6 Li s + 123 0.665115 7 Li s 45 0.574819 3 H py + + Vector 145 Occ=0.000000D+00 E= 4.138695D+00 + MO Center= -4.7D-02, 3.4D-01, 9.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.762938 7 Li s 73 -2.304735 5 Li s + 127 1.513004 7 Li s 69 -1.262158 5 Li s + 102 -1.163400 6 Li s 123 -1.033018 7 Li s + 65 0.861754 5 Li s 14 0.705198 1 Li s + 52 0.635122 4 H s 98 -0.637045 6 Li s + + Vector 146 Occ=0.000000D+00 E= 4.138695D+00 + MO Center= 4.4D-01, -1.2D-01, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.049908 6 Li s 73 -2.267236 5 Li s + 98 1.670137 6 Li s 69 -1.241610 5 Li s + 94 -1.140290 6 Li s 65 0.847707 5 Li s + 42 0.701071 3 H s 152 0.581428 8 H py + 56 -0.547856 4 H pz 131 -0.547159 7 Li s + + Vector 147 Occ=0.000000D+00 E= 4.213589D+00 + MO Center= 3.8D-06, 6.1D-07, -7.3D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.528940 2 H px 44 0.528965 3 H px + 54 -0.528939 4 H px 151 -0.528945 8 H px + 37 -0.445481 2 H px 47 -0.445502 3 H px + 57 0.445479 4 H px 154 0.445484 8 H px + 35 -0.337921 2 H py 45 0.337906 3 H py + + Vector 148 Occ=0.000000D+00 E= 4.213589D+00 + MO Center= -1.5D-05, -6.4D-06, -8.7D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.500490 2 H pz 46 -0.500486 3 H pz + 56 -0.500486 4 H pz 153 0.500480 8 H pz + 39 -0.421519 2 H pz 49 0.421516 3 H pz + 59 0.421516 4 H pz 156 -0.421511 8 H pz + 35 0.415682 2 H py 45 -0.415681 3 H py + + Vector 149 Occ=0.000000D+00 E= 4.221009D+00 + MO Center= 8.5D-01, 3.8D-01, 3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.913364 8 H s 6 1.338616 1 Li s + 52 -1.235936 4 H s 123 -0.864672 7 Li s + 150 -0.843167 8 H s 7 0.673211 1 Li px + 151 0.646139 8 H px 152 0.591661 8 H py + 8 0.584586 1 Li py 153 0.581930 8 H pz + + Vector 150 Occ=0.000000D+00 E= 4.221010D+00 + MO Center= 5.1D-02, -1.4D-01, -5.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.578500 4 H s 42 -1.386643 3 H s + 123 1.104309 7 Li s 94 -0.970099 6 Li s + 32 -0.801614 2 H s 53 -0.695606 4 H s + 43 0.611075 3 H s 149 0.609765 8 H s + 126 -0.594871 7 Li pz 65 -0.560817 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.221010D+00 + MO Center= -9.0D-01, -2.4D-01, 2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.832703 2 H s 42 -1.406723 3 H s + 65 1.282139 5 Li s 94 -0.984128 6 Li s + 33 -0.807647 2 H s 66 -0.668774 5 Li px + 34 -0.633644 2 H px 43 0.619918 3 H s + 95 0.594362 6 Li px 37 0.560496 2 H px + + Vector 152 Occ=0.000000D+00 E= 4.249114D+00 + MO Center= -1.3D-05, -9.2D-06, -7.3D-06, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.196104 2 H s 43 1.196105 3 H s + 53 1.196101 4 H s 150 1.196088 8 H s + 32 -1.069030 2 H s 42 -1.069028 3 H s + 52 -1.069020 4 H s 149 -1.068998 8 H s + 6 1.009865 1 Li s 65 1.009837 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.486502D+00 + MO Center= -7.1D-01, -4.7D-01, -5.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.013624 1 Li s 14 -2.072488 1 Li s + 123 -1.443604 7 Li s 1 -1.416258 1 Li s + 2 1.382033 1 Li s 131 0.992639 7 Li s + 10 -0.942919 1 Li s 65 -0.909123 5 Li s + 118 0.678438 7 Li s 94 -0.660859 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.486502D+00 + MO Center= 4.1D-01, 7.7D-01, -3.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.885359 5 Li s 73 -1.983190 5 Li s + 123 -1.815299 7 Li s 60 -1.356012 5 Li s + 61 1.323248 5 Li s 131 1.248443 7 Li s + 69 -0.902754 5 Li s 94 -0.878305 6 Li s + 118 0.853118 7 Li s 119 -0.832508 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.486502D+00 + MO Center= 2.9D-01, -3.0D-01, 8.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.848414 6 Li s 123 -1.985548 7 Li s + 102 -1.958323 6 Li s 131 1.365276 7 Li s + 89 -1.338646 6 Li s 90 1.306305 6 Li s + 118 0.933125 7 Li s 119 -0.910580 7 Li s + 98 -0.891222 6 Li s 127 0.621273 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.631563D+00 + MO Center= -7.9D-06, -5.9D-06, -3.3D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.853061 1 Li s 65 0.853023 5 Li s + 94 0.853032 6 Li s 123 0.853033 7 Li s + 1 -0.769922 1 Li s 60 -0.769910 5 Li s + 89 -0.769912 6 Li s 118 -0.769914 7 Li s + 2 0.699377 1 Li s 61 0.699363 5 Li s center of mass -------------- - x = -0.00000006 y = -0.00000004 z = -0.00000005 + x = -0.00000029 y = -0.00000023 z = -0.00000009 moments of inertia (a.u.) ------------------ - 201.941087906378 0.000037450835 0.000021073810 - 0.000037450835 201.941088921822 0.000021682185 - 0.000021073810 0.000021682185 201.941089458921 + 213.008288465814 -0.000086522913 -0.000126901229 + -0.000086522913 213.008250658081 -0.000206327728 + -0.000126901229 -0.000206327728 213.008242833664 Multipole analysis of the density --------------------------------- @@ -7858,18 +14274,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000005 -0.000002 -0.000002 -0.000001 - 1 0 1 0 -0.000004 -0.000002 -0.000002 -0.000000 - 1 0 0 1 -0.000006 -0.000002 -0.000002 -0.000001 + 1 1 0 0 -0.000003 -0.000000 -0.000000 -0.000003 + 1 0 1 0 -0.000003 -0.000000 -0.000000 -0.000003 + 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000001 - 2 2 0 0 -17.129162 -34.976678 -34.976678 52.824194 - 2 1 1 0 0.000007 0.000013 0.000013 -0.000020 - 2 1 0 1 -0.000006 0.000003 0.000003 -0.000012 - 2 0 2 0 -17.129162 -34.976677 -34.976677 52.824193 - 2 0 1 1 -0.000003 0.000004 0.000004 -0.000012 - 2 0 0 2 -17.129160 -34.976676 -34.976676 52.824191 + 2 2 0 0 -16.950795 -35.958201 -35.958201 54.965607 + 2 1 1 0 0.000001 -0.000019 -0.000019 0.000039 + 2 1 0 1 0.000001 -0.000028 -0.000028 0.000057 + 2 0 2 0 -16.950792 -35.958205 -35.958205 54.965618 + 2 0 1 1 -0.000013 -0.000053 -0.000053 0.000092 + 2 0 0 2 -16.950789 -35.958204 -35.958204 54.965619 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 23.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -7885,28 +14362,359 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.728843 -1.728843 -1.728843 0.004999 0.004999 0.004999 - 2 h -2.058969 -2.058969 2.058970 -0.002033 -0.002033 0.002033 - 3 h -2.058969 2.058970 -2.058969 -0.002033 0.002033 -0.002033 - 4 h 2.058970 -2.058969 -2.058969 0.002033 -0.002033 -0.002033 - 5 li 1.728843 1.728843 -1.728843 -0.004999 -0.004999 0.004999 - 6 li 1.728843 -1.728844 1.728843 -0.004999 0.004999 -0.004999 - 7 li -1.728844 1.728843 1.728843 0.004999 -0.004999 -0.004999 - 8 h 2.058969 2.058968 2.058968 0.002033 0.002033 0.002033 + 1 li -1.788928 -1.788929 -1.788930 0.001761 0.001761 0.001760 + 2 h -2.034855 -2.034854 2.034854 -0.001042 -0.001042 0.001042 + 3 h -2.034855 2.034855 -2.034854 -0.001042 0.001042 -0.001042 + 4 h 2.034855 -2.034855 -2.034855 0.001042 -0.001042 -0.001042 + 5 li 1.788925 1.788925 -1.788923 -0.001761 -0.001761 0.001761 + 6 li 1.788925 -1.788924 1.788925 -0.001761 0.001761 -0.001761 + 7 li -1.788924 1.788927 1.788927 0.001761 -0.001761 -0.001761 + 8 h 2.034857 2.034856 2.034855 0.001042 0.001042 0.001042 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.57 | + | CPU | 0.00 | 0.56 | ---------------------------------------- - | WALL | 0.01 | 6.58 | + | WALL | 0.00 | 0.56 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -30.25048698 -2.3D-03 0.00500 0.00382 0.03577 0.03959 204.8 - +@ 3 -30.25346024 -5.8D-04 0.00029 0.00009 0.03548 0.04108 25.6 + ok ok + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.03181 -0.00008 + 2 Stretch 1 3 2.03181 -0.00008 + 3 Stretch 1 4 2.03181 -0.00008 + 4 Stretch 1 5 2.67756 -0.00029 + 5 Stretch 1 6 2.67756 -0.00029 + 6 Stretch 1 7 2.67756 -0.00029 + 7 Stretch 2 6 2.03181 -0.00008 + 8 Stretch 2 7 2.03181 -0.00008 + 9 Stretch 3 5 2.03181 -0.00008 + 10 Stretch 3 7 2.03181 -0.00008 + 11 Stretch 4 5 2.03181 -0.00008 + 12 Stretch 4 6 2.03181 -0.00008 + 13 Stretch 5 6 2.67755 -0.00029 + 14 Stretch 5 7 2.67755 -0.00029 + 15 Stretch 5 8 2.03181 -0.00008 + 16 Stretch 6 7 2.67755 -0.00029 + 17 Stretch 6 8 2.03181 -0.00008 + 18 Stretch 7 8 2.03181 -0.00008 + 19 Bend 1 2 6 82.43344 -0.00012 + 20 Bend 1 2 7 82.43349 -0.00012 + 21 Bend 1 3 5 82.43342 -0.00012 + 22 Bend 1 3 7 82.43349 -0.00012 + 23 Bend 1 4 5 82.43344 -0.00012 + 24 Bend 1 4 6 82.43346 -0.00012 + 25 Bend 1 5 3 48.78331 0.00006 + 26 Bend 1 5 4 48.78330 0.00006 + 27 Bend 1 5 6 60.00006 0.00000 + 28 Bend 1 5 7 60.00009 0.00000 + 29 Bend 1 5 8 95.19724 0.00008 + 30 Bend 1 6 2 48.78331 0.00006 + 31 Bend 1 6 4 48.78328 0.00006 + 32 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217 Torsion 3 5 6 8 -94.88468 -0.00007 + 218 Torsion 3 5 7 6 130.14899 0.00007 + 219 Torsion 3 5 7 8 -170.23076 0.00014 + 220 Torsion 3 5 8 6 90.70804 0.00002 + 221 Torsion 3 5 8 7 7.38996 0.00012 + 222 Torsion 3 7 1 4 94.88463 0.00007 + 223 Torsion 3 7 1 5 59.62026 0.00007 + 224 Torsion 3 7 1 6 130.14900 0.00007 + 225 Torsion 3 7 2 6 90.70809 0.00002 + 226 Torsion 3 7 5 4 -94.88458 -0.00007 + 227 Torsion 3 7 5 6 -130.14899 -0.00007 + 228 Torsion 3 7 5 8 170.23076 -0.00014 + 229 Torsion 3 7 6 4 0.00000 0.00000 + 230 Torsion 3 7 6 5 35.26442 0.00000 + 231 Torsion 3 7 6 8 94.88465 0.00007 + 232 Torsion 3 7 8 5 -7.38996 -0.00012 + 233 Torsion 3 7 8 6 -90.70803 -0.00002 + 234 Torsion 4 1 2 6 7.38992 0.00012 + 235 Torsion 4 1 2 7 90.70797 0.00002 + 236 Torsion 4 1 3 5 -7.38992 -0.00012 + 237 Torsion 4 1 3 7 -90.70795 -0.00002 + 238 Torsion 4 1 5 6 -59.62024 -0.00007 + 239 Torsion 4 1 5 7 -130.14899 -0.00007 + 240 Torsion 4 1 5 8 -94.88460 -0.00007 + 241 Torsion 4 1 6 5 59.62025 0.00007 + 242 Torsion 4 1 6 7 130.14899 0.00007 + 243 Torsion 4 1 6 8 94.88459 0.00007 + 244 Torsion 4 1 7 5 35.26437 -0.00000 + 245 Torsion 4 1 7 6 -35.26436 0.00000 + 246 Torsion 4 1 7 8 0.00000 0.00000 + 247 Torsion 4 5 1 6 59.62024 0.00007 + 248 Torsion 4 5 1 7 130.14899 0.00007 + 249 Torsion 4 5 3 7 90.70813 0.00002 + 250 Torsion 4 5 6 7 -130.14903 -0.00007 + 251 Torsion 4 5 6 8 170.23071 -0.00014 + 252 Torsion 4 5 7 6 35.26441 0.00000 + 253 Torsion 4 5 7 8 94.88466 0.00007 + 254 Torsion 4 5 8 6 -7.39000 -0.00012 + 255 Torsion 4 5 8 7 -90.70808 -0.00002 + 256 Torsion 4 6 1 5 -59.62025 -0.00007 + 257 Torsion 4 6 1 7 -130.14899 -0.00007 + 258 Torsion 4 6 2 7 -90.70812 -0.00002 + 259 Torsion 4 6 5 7 130.14903 0.00007 + 260 Torsion 4 6 5 8 -170.23071 0.00014 + 261 Torsion 4 6 7 5 -35.26440 -0.00000 + 262 Torsion 4 6 7 8 -94.88463 -0.00007 + 263 Torsion 4 6 8 5 7.39000 0.00012 + 264 Torsion 4 6 8 7 90.70808 0.00002 + 265 Torsion 5 1 2 6 -41.65903 0.00005 + 266 Torsion 5 1 2 7 41.65901 -0.00005 + 267 Torsion 5 1 3 7 -83.31803 0.00009 + 268 Torsion 5 1 4 6 83.31801 -0.00009 + 269 Torsion 5 1 6 7 70.52874 -0.00000 + 270 Torsion 5 1 6 8 35.26434 -0.00000 + 271 Torsion 5 1 7 6 -70.52874 0.00000 + 272 Torsion 5 1 7 8 -35.26435 0.00000 + 273 Torsion 5 3 1 6 41.65903 -0.00005 + 274 Torsion 5 3 1 7 83.31803 -0.00009 + 275 Torsion 5 3 7 6 -41.65905 0.00005 + 276 Torsion 5 3 7 8 7.38995 0.00012 + 277 Torsion 5 4 1 6 -83.31801 0.00009 + 278 Torsion 5 4 1 7 -41.65901 0.00005 + 279 Torsion 5 4 6 7 41.65904 -0.00005 + 280 Torsion 5 4 6 8 -7.38999 -0.00012 + 281 Torsion 5 6 1 7 -70.52874 0.00000 + 282 Torsion 5 6 2 7 -41.65908 0.00005 + 283 Torsion 5 6 7 8 -59.62023 -0.00007 + 284 Torsion 5 6 8 7 83.31808 -0.00009 + 285 Torsion 5 7 1 6 70.52874 -0.00000 + 286 Torsion 5 7 2 6 41.65906 -0.00005 + 287 Torsion 5 7 6 8 59.62023 0.00007 + 288 Torsion 5 7 8 6 -83.31807 0.00009 + 289 Torsion 5 8 6 7 -83.31808 0.00009 + 290 Torsion 5 8 7 6 83.31807 -0.00009 + 291 Torsion 6 1 2 7 83.31805 -0.00009 + 292 Torsion 6 1 3 7 -41.65900 0.00005 + 293 Torsion 6 1 5 7 -70.52874 0.00000 + 294 Torsion 6 1 5 8 -35.26436 0.00000 + 295 Torsion 6 1 7 8 35.26438 -0.00000 + 296 Torsion 6 2 1 7 -83.31805 0.00009 + 297 Torsion 6 2 7 8 -7.38993 -0.00012 + 298 Torsion 6 4 1 7 41.65901 -0.00005 + 299 Torsion 6 4 5 7 -41.65905 0.00005 + 300 Torsion 6 4 5 8 7.39000 0.00012 + 301 Torsion 6 5 1 7 70.52874 -0.00000 + 302 Torsion 6 5 3 7 41.65908 -0.00005 + 303 Torsion 6 5 7 8 59.62025 0.00007 + 304 Torsion 6 5 8 7 -83.31808 0.00009 + 305 Torsion 6 7 5 8 -59.62025 -0.00007 + 306 Torsion 6 8 5 7 83.31808 -0.00009 + 307 Torsion 7 1 5 8 35.26439 -0.00000 + 308 Torsion 7 1 6 8 -35.26440 0.00000 + 309 Torsion 7 2 6 8 7.38993 0.00012 + 310 Torsion 7 3 5 8 -7.38996 -0.00012 + 311 Torsion 7 5 6 8 -59.62026 -0.00007 + 312 Torsion 7 6 5 8 59.62026 0.00007 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -7939,9 +14747,9 @@ 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 -------------- @@ -7966,7 +14774,7 @@ 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. @@ -7978,958 +14786,1636 @@ 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: 203.0 - Time prior to 1st pass: 203.0 + Time after variat. SCF: 26.1 + Time prior to 1st pass: 26.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000197363546 + Grid integrated density: 16.000207585352 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2522772672 -5.31D+01 3.89D-03 3.66D-03 206.2 - Grid integrated density: 16.000193079397 + d= 0,ls=0.0,diis 1 -30.2535414502 -5.31D+01 2.40D-04 2.52D-05 26.4 + Grid integrated density: 16.000207169948 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2524183479 -1.41D-04 2.74D-03 1.74D-03 209.3 - Grid integrated density: 16.000200429224 + d= 0,ls=0.0,diis 2 -30.2535331074 8.34D-06 3.09D-04 1.47D-05 26.7 + Grid integrated density: 16.000207792768 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2529647512 -5.46D-04 6.68D-04 3.15D-04 212.5 - Grid integrated density: 16.000198116509 + d= 0,ls=0.0,diis 3 -30.2535465975 -1.35D-05 1.18D-04 1.98D-06 27.0 + Grid integrated density: 16.000207614136 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2530774747 -1.13D-04 9.52D-05 3.49D-06 215.6 - Grid integrated density: 16.000198349105 + d= 0,ls=0.0,diis 4 -30.2535421480 4.45D-06 6.64D-05 4.43D-08 27.3 + Grid integrated density: 16.000207638033 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2530777808 -3.06D-07 3.26D-05 2.05D-07 218.8 - Grid integrated density: 16.000198295148 + d= 0,ls=0.0,diis 5 -30.2535421635 -1.55D-08 3.05D-05 1.39D-09 27.6 + Grid integrated density: 16.000207633767 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2530778351 -5.43D-08 6.23D-06 1.45D-08 221.9 + d= 0,ls=0.0,diis 6 -30.2535421646 -1.17D-09 5.63D-06 3.18D-10 27.9 - Total DFT energy = -30.253077835102 - One electron energy = -87.207431831859 - Coulomb energy = 40.533435589649 - Exchange-Corr. energy = -6.403111031391 - Nuclear repulsion energy = 22.824029438498 + Total DFT energy = -30.253542164631 + One electron energy = -87.277411535968 + Coulomb energy = 40.572108473839 + Exchange-Corr. energy = -6.404725543372 + Nuclear repulsion energy = 22.856486440870 - Numeric. integr. density = 16.000198295148 + Numeric. integr. density = 16.000207633767 - Total iterative time = 18.9s + Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.617884D+00 - MO Center= -3.2D-05, -3.0D-05, -8.8D-05, r^2= 2.8D+00 + Vector 1 Occ=2.000000D+00 E=-1.617200D+00 + MO Center= -7.8D-05, -6.7D-05, -5.1D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.292322 1 Li s 60 0.292303 5 Li s - 89 0.292285 6 Li s 118 0.292286 7 Li s - 2 0.218398 1 Li s 61 0.218385 5 Li s - 90 0.218372 6 Li s 119 0.218372 7 Li s + 1 0.292317 1 Li s 60 0.292273 5 Li s + 89 0.292278 6 Li s 118 0.292281 7 Li s + 2 0.218462 1 Li s 61 0.218428 5 Li s + 90 0.218432 6 Li s 119 0.218435 7 Li s + 6 0.053372 1 Li s 65 0.053359 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.616811D+00 - MO Center= -4.8D-01, -4.8D-01, -8.0D-01, r^2= 1.7D+00 + Vector 2 Occ=2.000000D+00 E=-1.616146D+00 + MO Center= -6.9D-01, -6.2D-01, -5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.496050 1 Li s 2 0.364303 1 Li s - 60 -0.268222 5 Li s 61 -0.196984 5 Li s - 14 0.166947 1 Li s + 1 0.506697 1 Li s 2 0.372027 1 Li s + 118 -0.198764 7 Li s 14 0.168448 1 Li s + 89 -0.165941 6 Li s 119 -0.145938 7 Li s + 60 -0.142061 5 Li s 90 -0.121837 6 Li s + 61 -0.104304 5 Li s 131 -0.066047 7 Li s - Vector 3 Occ=2.000000D+00 E=-1.616811D+00 - MO Center= 4.5D-01, 5.0D-01, -1.4D-01, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.616146D+00 + MO Center= -1.7D-01, 2.5D-01, 8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.431244 5 Li s 61 0.316709 5 Li s - 118 -0.278413 7 Li s 89 -0.261913 6 Li s - 119 -0.204469 7 Li s 90 -0.192351 6 Li s + 118 0.449991 7 Li s 89 -0.355122 6 Li s + 119 0.330392 7 Li s 90 -0.260739 6 Li s + 131 0.149797 7 Li s 60 -0.121136 5 Li s + 102 -0.118232 6 Li s 61 -0.088941 5 Li s + 127 0.055837 7 Li s 141 -0.044315 7 Li dxx - Vector 4 Occ=2.000000D+00 E=-1.616811D+00 - MO Center= 2.6D-02, -2.6D-02, 9.5D-01, r^2= 1.9D+00 + Vector 4 Occ=2.000000D+00 E=-1.616146D+00 + MO Center= 8.6D-01, 3.7D-01, -2.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.420270 6 Li s 118 -0.408990 7 Li s - 90 0.308649 6 Li s 119 -0.300365 7 Li s + 60 0.472365 5 Li s 61 0.346820 5 Li s + 89 -0.323006 6 Li s 90 -0.237157 6 Li s + 73 0.157400 5 Li s 118 -0.126411 7 Li s + 102 -0.107637 6 Li s 119 -0.092814 7 Li s + 69 0.058642 5 Li s 88 -0.046472 5 Li dzz - Vector 5 Occ=2.000000D+00 E=-1.901191D-01 - MO Center= -1.6D-06, -1.3D-06, -2.5D-06, r^2= 3.9D+00 + Vector 5 Occ=2.000000D+00 E=-1.907463D-01 + MO Center= -2.6D-07, -4.8D-07, -2.3D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.160798 1 Li s 65 0.160799 5 Li s - 94 0.160797 6 Li s 123 0.160797 7 Li s + 6 0.162909 1 Li s 65 0.162885 5 Li s + 94 0.162893 6 Li s 123 0.162894 7 Li s + 32 0.123829 2 H s 42 0.123827 3 H s + 52 0.123828 4 H s 149 0.123823 8 H s + 31 0.120055 2 H s 41 0.120056 3 H s - Vector 6 Occ=2.000000D+00 E=-1.380906D-01 - MO Center= -9.8D-02, 9.2D-02, -9.5D-01, r^2= 4.1D+00 + Vector 6 Occ=2.000000D+00 E=-1.379544D-01 + MO Center= 6.3D-01, 6.1D-01, 6.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.277540 3 H s 98 0.254590 6 Li s - 52 -0.251152 4 H s 127 -0.230376 7 Li s - 41 0.202158 3 H s 51 -0.182937 4 H s + 10 0.391678 1 Li s 149 0.332217 8 H s + 14 0.252963 1 Li s 148 0.236069 8 H s + 147 0.151045 8 H s 6 -0.149088 1 Li s + 69 -0.139236 5 Li s 127 -0.129802 7 Li s + 98 -0.122680 6 Li s 32 -0.118002 2 H s - Vector 7 Occ=2.000000D+00 E=-1.380905D-01 - MO Center= -4.2D-01, -6.1D-01, 1.7D-01, r^2= 4.5D+00 + Vector 7 Occ=2.000000D+00 E=-1.379543D-01 + MO Center= 3.1D-01, -5.5D-01, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.282101 2 H s 69 0.259000 5 Li s - 31 0.205470 2 H s 52 -0.189528 4 H s - 127 -0.173966 7 Li s + 127 0.368570 7 Li s 52 0.312545 4 H s + 131 0.243486 7 Li s 51 0.222081 4 H s + 98 -0.206848 6 Li s 42 -0.175355 3 H s + 69 -0.161963 5 Li s 50 0.142097 4 H s + 123 -0.140378 7 Li s 32 -0.137238 2 H s - Vector 8 Occ=2.000000D+00 E=-1.380904D-01 - MO Center= 5.2D-01, 5.2D-01, 7.8D-01, r^2= 3.9D+00 + Vector 8 Occ=2.000000D+00 E=-1.379543D-01 + MO Center= -9.4D-01, -6.0D-02, 5.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.319909 8 H s 10 0.294010 1 Li s - 148 0.232997 8 H s 14 0.160159 1 Li s - 32 -0.159386 2 H s + 69 0.329146 5 Li s 98 -0.309861 6 Li s + 32 0.278753 2 H s 42 -0.262467 3 H s + 73 0.220795 5 Li s 102 -0.207209 6 Li s + 31 0.198052 2 H s 41 -0.186484 3 H s + 30 0.126725 2 H s 65 -0.125206 5 Li s - Vector 9 Occ=0.000000D+00 E=-4.059342D-02 - MO Center= 3.6D-05, 3.1D-05, 1.4D-04, r^2= 2.9D+01 + Vector 9 Occ=0.000000D+00 E=-5.218216D-02 + MO Center= 3.4D-04, -6.1D-05, -2.6D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.194106 6 Li s 131 0.193717 7 Li s - 73 0.187401 5 Li s 14 0.182226 1 Li s - 6 0.158067 1 Li s 65 0.158029 5 Li s - 94 0.157998 6 Li s 123 0.158001 7 Li s + 11 0.315198 1 Li px 12 0.315404 1 Li py + 13 0.315469 1 Li pz 70 -0.315932 5 Li px + 71 -0.315720 5 Li py 72 0.315840 5 Li pz + 99 -0.315806 6 Li px 100 0.315659 6 Li py + 101 -0.315516 6 Li pz 128 0.315019 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.182011D-02 - MO Center= 6.5D-02, -6.5D-02, 1.8D+00, r^2= 2.7D+01 + Vector 10 Occ=0.000000D+00 E=-4.487719D-02 + MO Center= 1.2D-01, 1.1D-01, -2.0D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.357323 6 Li s 131 -5.164506 7 Li s - 98 -1.574154 6 Li s 127 1.517096 7 Li s - 99 0.607425 6 Li px 100 -0.608735 6 Li py - 128 0.591474 7 Li px 129 -0.592744 7 Li py - 103 -0.499872 6 Li px 104 0.501564 6 Li py + 69 -3.841103 5 Li s 10 3.627433 1 Li s + 73 2.997965 5 Li s 14 -2.832147 1 Li s + 71 1.221172 5 Li py 70 1.203342 5 Li px + 12 1.171852 1 Li py 11 1.154104 1 Li px + 72 -0.903707 5 Li pz 13 0.816864 1 Li pz - Vector 11 Occ=0.000000D+00 E=-3.181983D-02 - MO Center= 6.7D-01, 8.0D-01, -1.7D-01, r^2= 2.9D+01 + Vector 11 Occ=0.000000D+00 E=-4.487683D-02 + MO Center= 1.0D+00, -1.3D+00, 4.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.168353 5 Li s 131 -3.680398 7 Li s - 102 -3.407574 6 Li s 14 1.919695 1 Li s - 69 -1.516070 5 Li s 127 1.079503 7 Li s - 98 0.999123 6 Li s 72 -0.649428 5 Li pz - 10 -0.561958 1 Li s 76 0.553665 5 Li pz + 98 4.061901 6 Li s 102 -3.164630 6 Li s + 10 -2.529912 1 Li s 69 -2.157788 5 Li s + 14 1.952829 1 Li s 73 1.715201 5 Li s + 101 -1.346667 6 Li pz 99 -1.102885 6 Li px + 100 1.070126 6 Li py 13 -0.993526 1 Li pz - Vector 12 Occ=0.000000D+00 E=-3.181944D-02 - MO Center= -7.4D-01, -7.3D-01, -1.6D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.487551D-02 + MO Center= -1.2D+00, 1.2D+00, 1.6D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.176276 1 Li s 73 -3.873106 5 Li s - 10 -1.806246 1 Li s 131 -1.173844 7 Li s - 69 1.132382 5 Li s 102 -1.129262 6 Li s - 11 -0.664153 1 Li px 12 -0.665617 1 Li py - 13 -0.578951 1 Li pz 15 0.540260 1 Li px + 127 4.534723 7 Li s 131 -3.520504 7 Li s + 98 -2.099765 6 Li s 102 1.652006 6 Li s + 128 1.337272 7 Li px 129 -1.334136 7 Li py + 130 -1.258443 7 Li pz 69 -1.236969 5 Li s + 10 -1.198099 1 Li s 73 0.995791 5 Li s - Vector 13 Occ=0.000000D+00 E=-1.336247D-02 - MO Center= 6.0D-04, -4.4D-05, 2.3D-03, r^2= 4.1D+01 + Vector 13 Occ=0.000000D+00 E=-2.277113D-02 + MO Center= 9.3D-01, 1.1D+00, 1.2D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.515336 6 Li pz 134 0.516565 7 Li pz - 17 -0.508044 1 Li pz 76 -0.507555 5 Li pz - 15 0.481609 1 Li px 74 -0.483239 5 Li px - 103 -0.480282 6 Li px 132 0.477759 7 Li px - 101 0.271152 6 Li pz 130 0.271342 7 Li pz + 10 1.822817 1 Li s 150 -1.587088 8 H s + 14 -1.486163 1 Li s 69 -0.729464 5 Li s + 128 0.701430 7 Li px 100 0.684252 6 Li py + 72 0.676572 5 Li pz 98 -0.645510 6 Li s + 33 0.634290 2 H s 73 0.583210 5 Li s - Vector 14 Occ=0.000000D+00 E=-1.336247D-02 - MO Center= 2.2D-04, 7.5D-04, 4.8D-04, r^2= 4.1D+01 + Vector 14 Occ=0.000000D+00 E=-2.276946D-02 + MO Center= 4.4D-01, -5.0D-01, -1.5D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.573114 1 Li py 75 -0.574701 5 Li py - 133 -0.573873 7 Li py 104 0.570619 6 Li py - 103 0.315677 6 Li px 15 -0.312365 1 Li px - 74 0.313223 5 Li px 132 -0.312806 7 Li px - 12 0.302209 1 Li py 71 -0.302768 5 Li py + 127 1.680730 7 Li s 53 -1.463788 4 H s + 131 -1.351436 7 Li s 98 -1.244858 6 Li s + 43 1.079683 3 H s 102 0.937701 6 Li s + 11 0.671619 1 Li px 71 -0.655567 5 Li py + 101 -0.574933 6 Li pz 134 0.575984 7 Li pz - Vector 15 Occ=0.000000D+00 E=-1.255102D-02 - MO Center= 8.6D-01, 8.6D-01, 1.7D+00, r^2= 4.3D+01 + Vector 15 Occ=0.000000D+00 E=-2.276874D-02 + MO Center= -1.4D+00, -6.0D-01, 3.7D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.229411 1 Li s 73 -3.167586 5 Li s - 10 1.784302 1 Li s 69 -1.079402 5 Li s - 131 -1.051969 7 Li s 102 -1.009624 6 Li s - 150 -0.700202 8 H s 104 0.609253 6 Li py - 132 0.606392 7 Li px 133 0.485217 7 Li py + 69 1.668268 5 Li s 33 -1.441328 2 H s + 98 -1.192588 6 Li s 73 -1.184513 5 Li s + 43 1.031593 3 H s 102 0.868637 6 Li s + 13 0.679329 1 Li pz 129 -0.623587 7 Li py + 99 -0.569822 6 Li px 127 -0.570778 7 Li s - Vector 16 Occ=0.000000D+00 E=-1.254964D-02 - MO Center= -7.7D-01, -9.5D-01, 2.1D-01, r^2= 4.6D+01 + Vector 16 Occ=0.000000D+00 E=-2.209386D-02 + MO Center= 8.7D-03, 2.4D-03, -2.2D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.320310 5 Li s 131 -3.045809 7 Li s - 102 -2.749252 6 Li s 69 1.501248 5 Li s - 14 1.475020 1 Li s 127 -1.057167 7 Li s - 98 -0.953698 6 Li s 17 0.672400 1 Li pz - 33 -0.592196 2 H s 105 0.591390 6 Li pz + 132 0.529237 7 Li px 15 0.522397 1 Li px + 74 -0.518441 5 Li px 103 -0.516320 6 Li px + 104 -0.390209 6 Li py 16 -0.387101 1 Li py + 75 0.384908 5 Li py 133 0.376897 7 Li py + 11 0.350635 1 Li px 70 -0.351967 5 Li px - Vector 17 Occ=0.000000D+00 E=-1.254872D-02 - MO Center= -9.5D-02, 9.3D-02, -2.0D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-2.209354D-02 + MO Center= 9.7D-04, 1.8D-03, -6.7D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.370683 6 Li s 131 -4.166222 7 Li s - 98 1.536232 6 Li s 127 -1.464015 7 Li s - 43 -0.607354 3 H s 16 0.578116 1 Li py - 53 0.578833 4 H s 74 -0.574721 5 Li px - 75 0.565066 5 Li py 15 -0.560541 1 Li px + 105 -0.525723 6 Li pz 17 0.522453 1 Li pz + 76 0.522045 5 Li pz 134 -0.523039 7 Li pz + 75 0.382767 5 Li py 133 0.382141 7 Li py + 16 -0.378746 1 Li py 104 -0.376943 6 Li py + 13 0.352014 1 Li pz 72 0.352599 5 Li pz - Vector 18 Occ=0.000000D+00 E= 3.425978D-04 - MO Center= 1.4D-04, 1.3D-04, 4.2D-04, r^2= 5.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.444839D-03 + MO Center= -1.4D-03, -9.4D-04, -7.2D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.507511 1 Li s 73 0.502404 5 Li s - 102 0.495952 6 Li s 131 0.496357 7 Li s - 11 0.339315 1 Li px 12 0.339313 1 Li py - 13 0.339429 1 Li pz 70 -0.339224 5 Li px - 71 -0.339234 5 Li py 72 0.339351 5 Li pz + 33 1.545875 2 H s 43 1.545770 3 H s + 53 1.545705 4 H s 150 1.545539 8 H s + 11 -0.940176 1 Li px 12 -0.941559 1 Li py + 13 -0.939977 1 Li pz 70 0.941914 5 Li px + 71 0.940211 5 Li py 72 -0.943579 5 Li pz - Vector 19 Occ=0.000000D+00 E= 7.289291D-03 - MO Center= -1.6D-01, 9.0D-02, 3.5D+00, r^2= 6.6D+01 + Vector 19 Occ=0.000000D+00 E=-1.981042D-03 + MO Center= -4.5D-01, -1.0D-01, 5.4D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.115311 7 Li s 102 31.026732 6 Li s - 132 -4.607147 7 Li px 104 4.430659 6 Li py - 133 4.377234 7 Li py 103 -4.328675 6 Li px - 134 3.111481 7 Li pz 105 -2.926608 6 Li pz - 73 1.316823 5 Li s 74 -1.163943 5 Li px + 15 4.312371 1 Li px 132 -4.135930 7 Li px + 16 -2.996573 1 Li py 104 2.841884 6 Li py + 133 -2.349632 7 Li py 75 2.194335 5 Li py + 134 -2.199382 7 Li pz 105 2.115063 6 Li pz + 11 1.687832 1 Li px 128 -1.648952 7 Li px - Vector 20 Occ=0.000000D+00 E= 7.290439D-03 - MO Center= 2.6D+00, 2.4D+00, -1.7D+00, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-1.977378D-03 + MO Center= 1.3D-01, -2.0D-01, -4.2D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.760709 5 Li s 102 -17.755934 6 Li s - 131 -15.589248 7 Li s 76 5.236652 5 Li pz - 75 -4.533544 5 Li py 74 -4.450028 5 Li px - 14 -4.414220 1 Li s 105 2.947860 6 Li pz - 134 2.712958 7 Li pz 104 -2.684932 6 Li py + 17 4.216418 1 Li pz 76 -4.170199 5 Li pz + 16 -3.239181 1 Li py 104 3.253410 6 Li py + 74 -2.528344 5 Li px 103 2.527712 6 Li px + 133 1.688061 7 Li py 75 -1.673883 5 Li py + 13 1.650230 1 Li pz 72 -1.640519 5 Li pz - Vector 21 Occ=0.000000D+00 E= 7.291655D-03 - MO Center= -2.6D+00, -2.5D+00, -2.1D+00, r^2= 6.2D+01 + Vector 21 Occ=0.000000D+00 E=-1.976726D-03 + MO Center= 2.9D-01, 2.9D-01, 3.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.586061 1 Li s 131 -14.980442 7 Li s - 102 -14.850495 6 Li s 73 -8.752420 5 Li s - 17 5.109775 1 Li pz 15 4.712557 1 Li px - 16 4.709323 1 Li py 105 2.530704 6 Li pz - 134 2.530791 7 Li pz 133 2.402789 7 Li py + 134 -3.823267 7 Li pz 105 3.707100 6 Li pz + 103 -3.580909 6 Li px 74 3.550008 5 Li px + 133 3.472440 7 Li py 75 -3.325819 5 Li py + 130 -1.500044 7 Li pz 101 1.472352 6 Li pz + 99 -1.392823 6 Li px 70 1.384421 5 Li px - Vector 22 Occ=0.000000D+00 E= 7.730578D-03 - MO Center= 3.1D-01, 3.1D-01, 3.2D-01, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E= 3.370182D-03 + MO Center= 5.1D-03, -9.4D-03, -2.5D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -4.880342 5 Li py 74 4.850408 5 Li px - 133 4.833690 7 Li py 103 -4.801727 6 Li px - 105 4.390927 6 Li pz 134 -4.397440 7 Li pz - 129 0.933595 7 Li py 99 -0.925979 6 Li px - 71 -0.918493 5 Li py 70 0.910255 5 Li px + 33 2.487005 2 H s 43 2.488874 3 H s + 53 2.490620 4 H s 150 2.486496 8 H s + 74 1.229974 5 Li px 76 -1.225014 5 Li pz + 17 -1.208206 1 Li pz 75 1.213906 5 Li py + 103 1.208112 6 Li px 16 -1.196496 1 Li py - Vector 23 Occ=0.000000D+00 E= 7.731108D-03 - MO Center= -2.3D-01, -2.9D-01, 3.0D-01, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E= 4.834355D-03 + MO Center= -2.3D+00, -2.1D+00, -2.4D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.149628 1 Li py 104 5.034300 6 Li py - 15 4.809809 1 Li px 132 -4.704687 7 Li px - 105 3.857455 6 Li pz 134 -3.860440 7 Li pz - 103 1.448656 6 Li px 74 -1.343290 5 Li px - 133 -1.123465 7 Li py 75 1.008026 5 Li py + 14 28.856290 1 Li s 73 -10.768386 5 Li s + 131 -10.008867 7 Li s 102 -8.080650 6 Li s + 16 3.834547 1 Li py 15 3.775832 1 Li px + 17 3.742282 1 Li pz 75 1.861421 5 Li py + 74 1.797811 5 Li px 133 1.786667 7 Li py - Vector 24 Occ=0.000000D+00 E= 7.731449D-03 - MO Center= 5.6D-03, 6.3D-02, -3.4D-01, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E= 4.845469D-03 + MO Center= 7.2D-01, 3.2D+00, -5.6D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.705439 1 Li pz 76 -5.653947 5 Li pz - 15 -3.238367 1 Li px 132 3.120020 7 Li px - 75 -3.032436 5 Li py 74 -2.960093 5 Li px - 133 2.931117 7 Li py 103 2.841480 6 Li px - 16 -2.676726 1 Li py 104 2.575659 6 Li py + 73 25.815310 5 Li s 131 -20.855623 7 Li s + 102 -5.369959 6 Li s 76 3.677006 5 Li pz + 74 -3.479770 5 Li px 134 3.143254 7 Li pz + 75 -2.973132 5 Li py 132 -2.964241 7 Li px + 133 2.115215 7 Li py 105 1.452605 6 Li pz - Vector 25 Occ=0.000000D+00 E= 1.252326D-02 - MO Center= -5.0D-03, -4.3D-03, -1.6D-02, r^2= 6.9D+01 + Vector 25 Occ=0.000000D+00 E= 4.847741D-03 + MO Center= 1.6D+00, -1.2D+00, 2.9D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.556797 2 H s 43 1.557310 3 H s - 53 1.557278 4 H s 150 1.556453 8 H s - 17 -1.392108 1 Li pz 15 -1.372901 1 Li px - 16 -1.371510 1 Li py 76 -1.364231 5 Li pz - 74 1.325965 5 Li px 75 1.327158 5 Li py + 102 27.441303 6 Li s 131 -17.009501 7 Li s + 73 -8.803387 5 Li s 104 3.850218 6 Li py + 103 -3.599773 6 Li px 105 -3.341487 6 Li pz + 133 2.705810 7 Li py 132 -2.483755 7 Li px + 75 1.814668 5 Li py 14 -1.628756 1 Li s - Vector 26 Occ=0.000000D+00 E= 1.819747D-02 - MO Center= 1.8D-04, -2.5D-06, 2.9D-03, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.367638D-02 + MO Center= -1.6D+00, -6.4D-01, 6.7D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.971836 6 Li pz 134 -0.974935 7 Li pz - 17 0.916202 1 Li pz 76 0.912827 5 Li pz - 74 0.546620 5 Li px 15 -0.539523 1 Li px - 103 0.520031 6 Li px 132 -0.513032 7 Li px - 13 -0.483425 1 Li pz 72 -0.484038 5 Li pz + 73 113.122396 5 Li s 102 -73.977069 6 Li s + 14 -22.137008 1 Li s 131 -17.010234 7 Li s + 75 -12.024689 5 Li py 76 11.791071 5 Li pz + 74 -9.530323 5 Li px 104 -9.315484 6 Li py + 105 9.097314 6 Li pz 69 9.025333 5 Li s - Vector 27 Occ=0.000000D+00 E= 1.819749D-02 - MO Center= 6.6D-04, 7.3D-04, -1.4D-04, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E= 1.377932D-02 + MO Center= -1.1D-01, 1.0D+00, -3.0D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.862460 7 Li py 75 0.856328 5 Li py - 16 -0.846872 1 Li py 104 -0.837831 6 Li py - 103 -0.796670 6 Li px 74 -0.788226 5 Li px - 15 0.779175 1 Li px 132 0.772218 7 Li px - 12 0.432915 1 Li py 100 0.434859 6 Li py + 102 92.375679 6 Li s 14 -80.082392 1 Li s + 131 -49.560146 7 Li s 73 37.264215 5 Li s + 103 -12.055787 6 Li px 15 -11.221496 1 Li px + 132 -9.100608 7 Li px 74 -8.252219 5 Li px + 105 -8.253024 6 Li pz 17 -7.399337 1 Li pz - Vector 28 Occ=0.000000D+00 E= 1.943669D-02 - MO Center= 6.7D-01, 6.7D-01, 1.3D+00, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E= 1.386544D-02 + MO Center= 1.7D+00, -3.7D-01, -3.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 118.463222 1 Li s 73 -70.746460 5 Li s - 131 -24.341240 7 Li s 102 -23.380561 6 Li s - 15 12.381018 1 Li px 16 12.422891 1 Li py - 17 10.349767 1 Li pz 74 9.043197 5 Li px - 75 9.084658 5 Li py 133 5.812585 7 Li py + 131 105.975980 7 Li s 14 -84.330269 1 Li s + 102 -12.724924 6 Li s 133 -11.567048 7 Li py + 134 -11.400334 7 Li pz 16 -10.074942 1 Li py + 17 -9.905709 1 Li pz 73 -8.919110 5 Li s + 127 8.500105 7 Li s 132 8.247134 7 Li px - Vector 29 Occ=0.000000D+00 E= 1.947482D-02 - MO Center= -6.1D-01, -7.3D-01, 1.7D-01, r^2= 8.1D+01 + Vector 29 Occ=0.000000D+00 E= 1.681046D-02 + MO Center= 3.8D-03, 1.1D-03, 2.2D-04, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 100.317628 5 Li s 131 -69.903666 7 Li s - 102 -63.442801 6 Li s 14 33.023259 1 Li s - 76 12.783325 5 Li pz 134 10.671041 7 Li pz - 105 10.214266 6 Li pz 74 -8.628376 5 Li px - 75 -8.347556 5 Li py 17 8.094305 1 Li pz + 74 -0.930401 5 Li px 103 -0.933457 6 Li px + 15 0.898264 1 Li px 132 0.887766 7 Li px + 133 0.695543 7 Li py 16 -0.676455 1 Li py + 75 0.675012 5 Li py 104 -0.662634 6 Li py + 128 -0.492136 7 Li px 11 -0.488207 1 Li px - Vector 30 Occ=0.000000D+00 E= 1.950040D-02 - MO Center= -7.2D-02, 6.0D-02, -1.5D+00, r^2= 8.0D+01 + Vector 30 Occ=0.000000D+00 E= 1.681120D-02 + MO Center= 3.3D-04, -4.0D-04, -2.1D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 102.181805 6 Li s 131 -97.659807 7 Li s - 103 -11.451472 6 Li px 104 11.494032 6 Li py - 133 11.188909 7 Li py 132 -11.121792 7 Li px - 105 -7.375889 6 Li pz 134 6.666972 7 Li pz - 75 4.556464 5 Li py 15 -4.428822 1 Li px + 17 0.927331 1 Li pz 76 0.921782 5 Li pz + 105 -0.909622 6 Li pz 134 -0.912767 7 Li pz + 75 0.663526 5 Li py 104 -0.666363 6 Li py + 133 0.664021 7 Li py 16 -0.656119 1 Li py + 101 0.491838 6 Li pz 13 -0.487948 1 Li pz - Vector 31 Occ=0.000000D+00 E= 3.787792D-02 - MO Center= -4.0D-01, -3.9D-01, -8.4D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.140968D-02 + MO Center= 2.9D-01, 9.6D-02, -1.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 106.328954 1 Li s 73 -64.519414 5 Li s - 131 -21.341433 7 Li s 102 -20.468407 6 Li s - 15 12.042328 1 Li px 16 12.070354 1 Li py - 10 10.829591 1 Li s 17 10.681949 1 Li pz - 74 8.391678 5 Li px 75 8.420071 5 Li py + 73 102.137533 5 Li s 102 -65.442146 6 Li s + 14 -23.591423 1 Li s 69 18.677729 5 Li s + 131 -13.105783 7 Li s 98 -12.050478 6 Li s + 75 -11.714885 5 Li py 76 11.393603 5 Li pz + 74 -10.196299 5 Li px 104 -8.537406 6 Li py - Vector 32 Occ=0.000000D+00 E= 3.794020D-02 - MO Center= 3.5D-01, 4.4D-01, -9.9D-02, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.149039D-02 + MO Center= 1.1D-02, -9.1D-02, 4.3D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 90.111697 5 Li s 131 -63.650338 7 Li s - 102 -57.329776 6 Li s 14 30.868081 1 Li s - 76 11.837219 5 Li pz 134 9.501426 7 Li pz - 69 9.113506 5 Li s 74 -8.924646 5 Li px - 105 8.956410 6 Li pz 75 -8.721272 5 Li py + 14 83.409695 1 Li s 102 -81.354642 6 Li s + 73 -29.091094 5 Li s 131 27.038001 7 Li s + 10 16.456062 1 Li s 98 -15.422397 6 Li s + 15 10.893109 1 Li px 103 10.689956 6 Li px + 17 8.985807 1 Li pz 105 8.848494 6 Li pz - Vector 33 Occ=0.000000D+00 E= 3.798265D-02 - MO Center= 3.9D-02, -5.5D-02, 9.2D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.158278D-02 + MO Center= -8.3D-02, 9.4D-02, 8.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 92.864330 6 Li s 131 -88.432773 7 Li s - 104 11.119090 6 Li py 103 -11.051766 6 Li px - 132 -10.691252 7 Li px 133 10.705018 7 Li py - 98 9.338964 6 Li s 127 -8.895928 7 Li s - 105 -8.216313 6 Li pz 134 7.539926 7 Li pz + 131 102.414653 7 Li s 14 -61.168774 1 Li s + 102 -24.244584 6 Li s 127 20.066071 7 Li s + 73 -16.999007 5 Li s 10 -11.887727 1 Li s + 133 -11.760614 7 Li py 134 -11.472980 7 Li pz + 132 10.073965 7 Li px 16 -8.150164 1 Li py - Vector 34 Occ=0.000000D+00 E= 4.203986D-02 - MO Center= 2.6D-01, 2.6D-01, 4.0D-01, r^2= 6.1D+01 + Vector 34 Occ=0.000000D+00 E= 3.272491D-02 + MO Center= -5.0D-02, -3.2D-02, -3.3D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.201060 6 Li pz 134 -6.208326 7 Li pz - 74 5.186008 5 Li px 75 -5.178048 5 Li py - 103 -5.115843 6 Li px 133 5.111273 7 Li py - 101 -2.832034 6 Li pz 130 2.835213 7 Li pz - 70 -2.350822 5 Li px 71 2.345878 5 Li py + 33 -3.031465 2 H s 43 -3.029249 3 H s + 53 -3.010050 4 H s 10 2.967163 1 Li s + 150 -2.967484 8 H s 69 2.716858 5 Li s + 98 2.676354 6 Li s 127 2.677053 7 Li s + 13 1.392336 1 Li pz 12 1.379849 1 Li py - Vector 35 Occ=0.000000D+00 E= 4.204054D-02 - MO Center= -2.3D-01, -2.7D-01, 9.6D-02, r^2= 6.1D+01 + Vector 35 Occ=0.000000D+00 E= 3.312180D-02 + MO Center= 1.3D+00, 8.2D-01, -1.1D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.960316 1 Li py 104 5.873907 6 Li py - 15 5.735624 1 Li px 132 -5.654304 7 Li px - 103 3.059492 6 Li px 134 -2.994819 7 Li pz - 74 -2.978230 5 Li px 105 2.992901 6 Li pz - 133 -2.842096 7 Li py 75 2.755683 5 Li py + 73 37.329723 5 Li s 69 -19.111602 5 Li s + 102 -16.489437 6 Li s 14 -14.536833 1 Li s + 98 9.275019 6 Li s 10 7.113085 1 Li s + 131 -6.307191 7 Li s 75 -4.631018 5 Li py + 71 4.333907 5 Li py 76 4.355314 5 Li pz - Vector 36 Occ=0.000000D+00 E= 4.204108D-02 - MO Center= -1.5D-02, 2.5D-02, -4.6D-01, r^2= 6.1D+01 + Vector 36 Occ=0.000000D+00 E= 3.313336D-02 + MO Center= 1.3D-01, -1.7D+00, 1.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.798044 1 Li pz 76 -6.751190 5 Li pz - 15 -3.665781 1 Li px 75 -3.597025 5 Li py - 132 3.564720 7 Li px 133 3.505033 7 Li py - 74 -3.411640 5 Li px 103 3.310681 6 Li px - 16 -3.289418 1 Li py 104 3.197326 6 Li py + 102 -34.370167 6 Li s 14 33.021352 1 Li s + 98 15.837404 6 Li s 10 -14.627334 1 Li s + 131 5.755014 7 Li s 103 4.635280 6 Li px + 15 4.486913 1 Li px 73 -4.398322 5 Li s + 105 4.250836 6 Li pz 17 4.104778 1 Li pz - Vector 37 Occ=0.000000D+00 E= 4.263572D-02 - MO Center= -3.1D-02, 3.2D-02, 7.4D-01, r^2= 3.3D+01 + Vector 37 Occ=0.000000D+00 E= 3.314738D-02 + MO Center= -1.5D+00, 8.7D-01, 1.0D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -20.919085 7 Li s 98 20.067833 6 Li s - 131 -11.378763 7 Li s 102 10.924493 6 Li s - 128 -5.032656 7 Li px 129 4.973851 7 Li py - 99 -4.839307 6 Li px 100 4.853085 6 Li py - 130 3.857753 7 Li pz 101 -3.607372 6 Li pz + 131 41.756431 7 Li s 14 -24.449335 1 Li s + 127 -18.297027 7 Li s 102 -11.478144 6 Li s + 10 8.776808 1 Li s 73 -5.831960 5 Li s + 98 5.697889 6 Li s 133 -5.216496 7 Li py + 134 -4.989121 7 Li pz 132 4.486751 7 Li px - Vector 38 Occ=0.000000D+00 E= 4.263629D-02 - MO Center= 4.7D-01, 4.1D-01, -1.7D-01, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.562087D-02 + MO Center= -4.2D-01, -3.2D-01, 1.9D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 22.303356 5 Li s 98 -13.464580 6 Li s - 127 -12.216419 7 Li s 73 11.916551 5 Li s - 102 -7.247300 6 Li s 131 -6.551671 7 Li s - 72 5.557144 5 Li pz 71 -4.653354 5 Li py - 70 -4.582382 5 Li px 101 3.890195 6 Li pz + 132 -7.290667 7 Li px 15 6.868101 1 Li px + 104 6.491070 6 Li py 16 -6.220433 1 Li py + 105 5.391000 6 Li pz 134 -5.185557 7 Li pz + 131 -2.931566 7 Li s 11 -2.706355 1 Li px + 128 2.553277 7 Li px 12 2.449120 1 Li py - Vector 39 Occ=0.000000D+00 E= 4.263862D-02 - MO Center= -4.4D-01, -4.5D-01, -6.0D-01, r^2= 3.2D+01 + Vector 39 Occ=0.000000D+00 E= 3.562333D-02 + MO Center= -1.3D-02, -2.0D-02, -4.7D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 24.846783 1 Li s 14 13.067014 1 Li s - 69 -11.476822 5 Li s 98 -6.778413 6 Li s - 127 -6.562877 7 Li s 73 -6.025422 5 Li s - 11 5.570322 1 Li px 12 5.558457 1 Li py - 13 5.349356 1 Li pz 102 -3.586755 6 Li s + 76 -7.841694 5 Li pz 17 7.648619 1 Li pz + 16 -4.397025 1 Li py 104 4.293041 6 Li py + 75 -4.257564 5 Li py 133 4.158016 7 Li py + 132 3.553857 7 Li px 103 3.481433 6 Li px + 15 -3.411092 1 Li px 74 -3.334051 5 Li px - Vector 40 Occ=0.000000D+00 E= 4.303128D-02 - MO Center= 2.5D-03, 1.5D-03, 1.8D-02, r^2= 4.1D+01 + Vector 40 Occ=0.000000D+00 E= 3.562666D-02 + MO Center= 3.3D-01, 3.0D-01, 2.6D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.861095 2 H s 150 2.863917 8 H s - 43 2.847965 3 H s 53 2.848774 4 H s - 98 -2.449105 6 Li s 127 -2.440789 7 Li s - 69 -2.316167 5 Li s 10 -2.268436 1 Li s - 101 1.494121 6 Li pz 99 1.484880 6 Li px + 74 6.869618 5 Li px 103 -6.716357 6 Li px + 75 -6.502615 5 Li py 133 6.154039 7 Li py + 105 5.685614 6 Li pz 134 -5.504663 7 Li pz + 99 2.694691 6 Li px 70 -2.642400 5 Li px + 129 -2.473044 7 Li py 71 2.344412 5 Li py - Vector 41 Occ=0.000000D+00 E= 7.285176D-02 - MO Center= -3.9D-05, 2.5D-06, -8.6D-05, r^2= 2.9D+01 + Vector 41 Occ=0.000000D+00 E= 6.680486D-02 + MO Center= 6.7D-04, -1.4D-04, -8.5D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.868549 1 Li px 70 -0.868542 5 Li px - 99 -0.868542 6 Li px 128 0.868511 7 Li px - 13 -0.745580 1 Li pz 72 -0.745620 5 Li pz - 101 0.745640 6 Li pz 130 0.745691 7 Li pz - 15 -0.603412 1 Li px 74 0.603385 5 Li px + 11 0.876579 1 Li px 70 -0.876005 5 Li px + 99 -0.875999 6 Li px 128 0.876301 7 Li px + 12 -0.653829 1 Li py 71 0.654685 5 Li py + 100 -0.654501 6 Li py 129 0.654417 7 Li py + 15 -0.649256 1 Li px 74 0.650813 5 Li px - Vector 42 Occ=0.000000D+00 E= 7.285176D-02 - MO Center= -2.2D-06, -4.0D-05, -4.3D-05, r^2= 2.9D+01 + Vector 42 Occ=0.000000D+00 E= 6.680515D-02 + MO Center= 1.3D-05, 2.9D-04, 1.1D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.931934 1 Li py 71 -0.931938 5 Li py - 100 0.931927 6 Li py 129 -0.931964 7 Li py - 16 -0.647498 1 Li py 75 0.647475 5 Li py - 104 -0.647649 6 Li py 133 0.647530 7 Li py - 8 -0.592870 1 Li py 67 0.592879 5 Li py + 13 0.883594 1 Li pz 72 0.883849 5 Li pz + 101 -0.883518 6 Li pz 130 -0.883691 7 Li pz + 17 -0.656162 1 Li pz 76 -0.654992 5 Li pz + 105 0.656219 6 Li pz 134 0.656005 7 Li pz + 12 -0.634168 1 Li py 71 0.633660 5 Li py - Vector 43 Occ=0.000000D+00 E= 8.533358D-02 - MO Center= -4.9D-02, -4.9D-02, -1.1D-01, r^2= 2.9D+01 + Vector 43 Occ=0.000000D+00 E= 7.869062D-02 + MO Center= -2.3D-01, -9.0D-02, 8.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 69.245033 1 Li s 73 -41.705447 5 Li s - 131 -14.047934 7 Li s 102 -13.489514 6 Li s - 15 7.148821 1 Li px 16 7.170971 1 Li py - 17 6.048788 1 Li pz 150 -5.952751 8 H s - 74 5.174539 5 Li px 75 5.196618 5 Li py + 73 64.420831 5 Li s 102 -45.169784 6 Li s + 131 -10.090447 7 Li s 14 -9.159839 1 Li s + 75 -6.803540 5 Li py 76 6.836541 5 Li pz + 33 -6.257472 2 H s 105 5.457447 6 Li pz + 74 -5.395046 5 Li px 104 -5.414808 6 Li py - Vector 44 Occ=0.000000D+00 E= 8.537267D-02 - MO Center= 4.6D-02, 5.7D-02, -7.7D-03, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 7.875493D-02 + MO Center= -2.9D-02, 6.2D-02, -1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 58.850247 5 Li s 131 -41.308375 7 Li s - 102 -37.334093 6 Li s 14 19.794571 1 Li s - 76 7.326475 5 Li pz 134 6.072107 7 Li pz - 105 5.786147 6 Li pz 33 -5.051779 2 H s - 74 -5.072656 5 Li px 75 -4.915149 5 Li py + 102 52.349915 6 Li s 131 -43.829227 7 Li s + 14 -33.599427 1 Li s 73 25.079825 5 Li s + 103 -6.845590 6 Li px 132 -6.248322 7 Li px + 15 -5.492072 1 Li px 43 -5.121529 3 H s + 74 -4.890502 5 Li px 104 4.520298 6 Li py - Vector 45 Occ=0.000000D+00 E= 8.539927D-02 - MO Center= 5.7D-03, -6.5D-03, 1.2D-01, r^2= 3.0D+01 + Vector 45 Occ=0.000000D+00 E= 7.881054D-02 + MO Center= 2.6D-01, 2.9D-02, 2.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 60.454250 6 Li s 131 -57.665683 7 Li s - 103 -6.654585 6 Li px 104 6.682385 6 Li py - 133 6.485804 7 Li py 132 -6.451162 7 Li px - 43 -5.135946 3 H s 53 4.904927 4 H s - 105 -4.451383 6 Li pz 134 4.030871 7 Li pz + 14 60.074454 1 Li s 131 -53.056576 7 Li s + 17 6.606522 1 Li pz 16 6.544564 1 Li py + 134 6.101296 7 Li pz 133 6.036620 7 Li py + 150 -5.755471 8 H s 53 5.123866 4 H s + 15 4.613945 1 Li px 102 -4.290846 6 Li s - Vector 46 Occ=0.000000D+00 E= 8.850238D-02 - MO Center= -2.3D-03, -2.0D-03, -6.9D-03, r^2= 2.4D+01 + Vector 46 Occ=0.000000D+00 E= 7.981069D-02 + MO Center= 1.9D-02, 6.2D-03, -1.4D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.922729 2 H s 43 11.943782 3 H s - 53 11.942552 4 H s 150 11.904356 8 H s - 10 -8.664316 1 Li s 69 -8.680745 5 Li s - 98 -8.694509 6 Li s 127 -8.693827 7 Li s - 101 2.773954 6 Li pz 130 2.773857 7 Li pz + 150 12.960211 8 H s 33 12.881775 2 H s + 43 12.904619 3 H s 53 12.944084 4 H s + 10 -9.991599 1 Li s 69 -9.942946 5 Li s + 98 -9.952033 6 Li s 127 -9.960852 7 Li s + 11 -2.876981 1 Li px 12 -2.867884 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.012953D-01 - MO Center= -1.2D-02, -1.2D-02, -3.3D-02, r^2= 3.0D+01 + Vector 47 Occ=0.000000D+00 E= 9.385906D-02 + MO Center= 5.0D-02, 3.5D-02, -5.8D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.021145 1 Li s 73 -29.339427 5 Li s - 10 -23.882905 1 Li s 69 16.293693 5 Li s - 131 -7.037765 7 Li s 102 -6.644125 6 Li s - 15 4.613646 1 Li px 16 4.630323 1 Li py - 127 3.901806 7 Li s 12 -3.764512 1 Li py + 73 53.833326 5 Li s 14 -24.963112 1 Li s + 69 -23.246130 5 Li s 102 -21.306213 6 Li s + 10 10.754053 1 Li s 98 9.232269 6 Li s + 131 -7.564417 7 Li s 75 -5.845405 5 Li py + 74 -5.271649 5 Li px 76 5.118813 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.013166D-01 - MO Center= 1.0D-02, 1.4D-02, -2.6D-03, r^2= 3.0D+01 + Vector 48 Occ=0.000000D+00 E= 9.388090D-02 + MO Center= -6.6D-04, -8.1D-02, -7.4D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 35.174088 5 Li s 131 -27.139350 7 Li s - 102 -23.895417 6 Li s 69 -19.562856 5 Li s - 14 15.860934 1 Li s 127 15.096345 7 Li s - 98 13.293635 6 Li s 10 -8.828298 1 Li s - 76 4.688008 5 Li pz 72 -4.134322 5 Li pz + 102 -45.774374 6 Li s 14 44.566910 1 Li s + 98 19.682114 6 Li s 10 -19.022192 1 Li s + 105 5.269600 6 Li pz 17 5.183309 1 Li pz + 103 5.151203 6 Li px 15 5.064128 1 Li px + 104 -3.384639 6 Li py 101 -3.235051 6 Li pz - Vector 49 Occ=0.000000D+00 E= 1.013340D-01 - MO Center= 2.1D-03, -2.1D-03, 3.4D-02, r^2= 3.0D+01 + Vector 49 Occ=0.000000D+00 E= 9.391208D-02 + MO Center= -5.7D-02, 4.1D-02, 5.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.453670 6 Li s 131 -36.168516 7 Li s - 98 -21.421033 6 Li s 127 20.149787 7 Li s - 103 -4.331840 6 Li px 104 4.350871 6 Li py - 132 -4.167480 7 Li px 133 4.187309 7 Li py - 100 -3.626379 6 Li py 99 3.603726 6 Li px + 131 54.780055 7 Li s 127 -23.509958 7 Li s + 102 -22.142582 6 Li s 14 -21.726314 1 Li s + 73 -10.911531 5 Li s 98 9.539447 6 Li s + 10 9.176559 1 Li s 133 -5.810450 7 Li py + 132 5.366096 7 Li px 134 -5.346205 7 Li pz - Vector 50 Occ=0.000000D+00 E= 1.069314D-01 - MO Center= -1.1D-04, -1.7D-04, 6.3D-04, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.027292D-01 + MO Center= 7.3D-04, 6.8D-04, 1.9D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.525835 1 Li s 69 5.520207 5 Li s - 98 5.522158 6 Li s 127 5.522030 7 Li s - 33 -4.138207 2 H s 43 -4.138464 3 H s - 53 -4.138456 4 H s 150 -4.138944 8 H s - 6 -1.257583 1 Li s 65 -1.257565 5 Li s + 10 3.763255 1 Li s 69 3.774111 5 Li s + 98 3.777796 6 Li s 127 3.770298 7 Li s + 33 -1.841469 2 H s 43 -1.841379 3 H s + 53 -1.839814 4 H s 150 -1.839976 8 H s + 6 -1.112497 1 Li s 65 -1.112236 5 Li s - Vector 51 Occ=0.000000D+00 E= 1.368893D-01 - MO Center= 2.2D-01, 2.2D-01, 2.9D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.331659D-01 + MO Center= 2.8D-01, 1.6D-01, 8.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.198797 6 Li pz 130 -2.198667 7 Li pz - 105 -2.076508 6 Li pz 134 2.076773 7 Li pz - 70 1.947895 5 Li px 99 -1.948853 6 Li px - 71 -1.928298 5 Li py 129 1.929159 7 Li py - 74 -1.839413 5 Li px 103 1.836943 6 Li px + 70 2.124152 5 Li px 99 -2.125386 6 Li px + 74 -2.072331 5 Li px 103 2.065838 6 Li px + 66 -1.855846 5 Li px 95 1.854424 6 Li px + 71 -1.814843 5 Li py 129 1.816520 7 Li py + 75 1.776252 5 Li py 133 -1.765679 7 Li py - Vector 52 Occ=0.000000D+00 E= 1.368893D-01 - MO Center= -1.9D-01, -2.5D-01, 8.1D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.331659D-01 + MO Center= -2.9D-01, -1.4D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -2.227413 1 Li py 100 2.228504 6 Li py - 16 2.103469 1 Li py 104 -2.100108 6 Li py - 11 2.058912 1 Li px 128 -2.059880 7 Li px - 15 -1.943975 1 Li px 132 1.941093 7 Li px - 8 1.810140 1 Li py 96 -1.809422 6 Li py + 11 2.098592 1 Li px 128 -2.096769 7 Li px + 132 2.057283 7 Li px 15 -2.045161 1 Li px + 101 1.871445 6 Li pz 130 -1.873854 7 Li pz + 7 -1.831474 1 Li px 124 1.835247 7 Li px + 105 -1.825103 6 Li pz 134 1.818009 7 Li pz - Vector 53 Occ=0.000000D+00 E= 1.368894D-01 - MO Center= -3.4D-02, 3.2D-02, -3.7D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.331660D-01 + MO Center= 1.2D-02, -2.2D-02, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.493235 1 Li pz 72 -2.493887 5 Li pz - 17 -2.351946 1 Li pz 76 2.350203 5 Li pz - 9 -2.025366 1 Li pz 68 2.025181 5 Li pz - 11 -1.388555 1 Li px 128 1.390005 7 Li px - 71 -1.325624 5 Li py 129 1.326745 7 Li py + 13 2.183393 1 Li pz 72 -2.182726 5 Li pz + 17 -2.128109 1 Li pz 76 2.135566 5 Li pz + 9 -1.906590 1 Li pz 68 1.907959 5 Li pz + 12 -1.518145 1 Li py 100 1.517577 6 Li py + 16 1.481186 1 Li py 104 -1.483659 6 Li py - Vector 54 Occ=0.000000D+00 E= 1.472766D-01 - MO Center= -1.6D-02, -1.6D-02, -3.1D-02, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.438299D-01 + MO Center= 9.4D-03, 6.2D-03, -8.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.135275 1 Li s 73 -16.879201 5 Li s - 10 -6.080189 1 Li s 131 -5.713894 7 Li s - 102 -5.542257 6 Li s 150 -4.127936 8 H s - 69 3.647001 5 Li s 15 3.267478 1 Li px - 16 3.272695 1 Li py 17 2.927945 1 Li pz + 73 29.321563 5 Li s 102 -14.463851 6 Li s + 14 -9.543812 1 Li s 69 -6.357612 5 Li s + 131 -5.313968 7 Li s 33 -3.739647 2 H s + 75 -3.416643 5 Li py 76 3.286649 5 Li pz + 74 -3.131783 5 Li px 98 3.134316 6 Li s - Vector 55 Occ=0.000000D+00 E= 1.472805D-01 - MO Center= 1.5D-02, 1.7D-02, -3.8D-03, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.438384D-01 + MO Center= 5.3D-04, -1.4D-02, 5.4D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.890133 5 Li s 131 -16.637372 7 Li s - 102 -15.209883 6 Li s 14 7.957036 1 Li s - 69 -5.158706 5 Li s 127 3.592193 7 Li s - 33 -3.502536 2 H s 98 3.284301 6 Li s - 76 3.161427 5 Li pz 134 2.495261 7 Li pz + 102 -24.537467 6 Li s 14 23.629554 1 Li s + 98 5.317858 6 Li s 10 -5.113522 1 Li s + 131 4.519897 7 Li s 73 -3.611957 5 Li s + 43 3.124712 3 H s 103 3.106762 6 Li px + 15 3.023302 1 Li px 150 -3.008650 8 H s - Vector 56 Occ=0.000000D+00 E= 1.472832D-01 - MO Center= 1.6D-03, -1.4D-03, 3.6D-02, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.438454D-01 + MO Center= -1.3D-02, 6.0D-03, 7.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.399037 6 Li s 131 -23.406534 7 Li s - 98 -5.266253 6 Li s 127 5.052091 7 Li s - 43 -3.575631 3 H s 53 3.430157 4 H s - 103 -2.963135 6 Li px 104 2.972002 6 Li py - 132 -2.871217 7 Li px 133 2.881394 7 Li py + 131 29.146179 7 Li s 14 -15.718175 1 Li s + 102 -9.106126 6 Li s 127 -6.305485 7 Li s + 73 -4.321841 5 Li s 53 -3.705344 4 H s + 133 -3.422842 7 Li py 10 3.398972 1 Li s + 134 -3.275752 7 Li pz 132 3.075015 7 Li px - Vector 57 Occ=0.000000D+00 E= 1.705016D-01 - MO Center= -1.1D-01, -1.0D-01, -2.6D-01, r^2= 1.9D+01 + Vector 57 Occ=0.000000D+00 E= 1.653450D-01 + MO Center= 2.4D-01, 2.3D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.981837 1 Li s 73 -27.186129 5 Li s - 10 11.351152 1 Li s 69 -7.526117 5 Li s - 131 -7.191357 7 Li s 6 -6.874707 1 Li s - 102 -6.604433 6 Li s 65 4.559717 5 Li s - 8 -4.477823 1 Li py 7 -4.449225 1 Li px + 73 43.545949 5 Li s 14 -14.911609 1 Li s + 102 -14.982925 6 Li s 131 -13.651478 7 Li s + 69 11.597218 5 Li s 65 -7.616485 5 Li s + 67 4.675183 5 Li py 66 4.608592 5 Li px + 68 -4.613804 5 Li pz 75 -4.381482 5 Li py - Vector 58 Occ=0.000000D+00 E= 1.705115D-01 - MO Center= 8.1D-02, 1.3D-01, -2.0D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.653590D-01 + MO Center= 9.1D-02, -3.1D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 33.845051 5 Li s 131 -26.298931 7 Li s - 102 -21.852892 6 Li s 14 14.306659 1 Li s - 69 9.364066 5 Li s 127 -7.272950 7 Li s - 98 -6.043657 6 Li s 65 -5.669810 5 Li s - 68 -4.657278 5 Li pz 123 4.405565 7 Li s + 102 39.927441 6 Li s 14 -28.385217 1 Li s + 131 -11.925058 7 Li s 98 10.612938 6 Li s + 10 -7.511103 1 Li s 94 -6.971441 6 Li s + 6 4.936875 1 Li s 95 4.922561 6 Li px + 103 -4.478285 6 Li px 97 4.307757 6 Li pz - Vector 59 Occ=0.000000D+00 E= 1.705199D-01 - MO Center= 2.5D-02, -2.4D-02, 2.8D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.653598D-01 + MO Center= -3.3D-01, 8.5D-02, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.016983 6 Li s 131 -33.880091 7 Li s - 98 10.230476 6 Li s 127 -9.363584 7 Li s - 94 -6.195495 6 Li s 123 5.670336 7 Li s - 96 -4.266013 6 Li py 95 4.233910 6 Li px - 104 4.097884 6 Li py 103 -4.075460 6 Li px + 131 39.772764 7 Li s 14 -29.754674 1 Li s + 127 10.531969 7 Li s 102 -9.158409 6 Li s + 10 -7.893464 1 Li s 123 -6.922968 7 Li s + 6 5.182049 1 Li s 125 4.830471 7 Li py + 126 4.416063 7 Li pz 133 -4.416602 7 Li py - Vector 60 Occ=0.000000D+00 E= 1.776105D-01 - MO Center= 2.5D-05, 2.4D-05, 5.1D-05, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 1.782217D-01 + MO Center= 4.0D-05, -5.7D-07, 2.7D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.105943 2 H s 43 7.106140 3 H s - 53 7.106124 4 H s 150 7.105830 8 H s - 10 -4.882639 1 Li s 69 -4.886956 5 Li s - 98 -4.891492 6 Li s 127 -4.891206 7 Li s - 32 -1.682326 2 H s 42 -1.682619 3 H s + 33 6.666366 2 H s 43 6.666490 3 H s + 53 6.666665 4 H s 150 6.666678 8 H s + 10 -4.475728 1 Li s 69 -4.478074 5 Li s + 98 -4.479329 6 Li s 127 -4.479773 7 Li s + 32 -1.726983 2 H s 42 -1.727147 3 H s - Vector 61 Occ=0.000000D+00 E= 2.558786D-01 - MO Center= -4.6D-07, -6.7D-07, 6.9D-06, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 2.529422D-01 + MO Center= -1.6D-05, -7.2D-06, -7.8D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.004659 2 H s 43 3.004860 3 H s - 53 3.004850 4 H s 150 3.004531 8 H s - 10 -2.172170 1 Li s 69 -2.173107 5 Li s - 98 -2.174256 6 Li s 127 -2.174186 7 Li s - 32 -1.809345 2 H s 42 -1.809273 3 H s + 33 2.695603 2 H s 43 2.695653 3 H s + 53 2.695829 4 H s 150 2.695749 8 H s + 10 -1.937654 1 Li s 69 -1.937663 5 Li s + 98 -1.937426 6 Li s 127 -1.938319 7 Li s + 32 -1.839137 2 H s 42 -1.839159 3 H s - Vector 62 Occ=0.000000D+00 E= 2.669115D-01 - MO Center= 3.9D-06, 1.2D-05, 4.5D-05, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.664084D-01 + MO Center= -1.1D-04, 6.0D-05, 8.6D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.799733 1 Li dxz 85 -0.799861 5 Li dxz - 114 0.800058 6 Li dxz 143 -0.799954 7 Li dxz - 25 -0.663891 1 Li dxy 84 -0.663848 5 Li dxy - 113 0.663852 6 Li dxy 142 0.663991 7 Li dxy - 8 0.496699 1 Li py 67 -0.496714 5 Li py + 28 0.847592 1 Li dyz 87 -0.847900 5 Li dyz + 116 -0.847595 6 Li dyz 145 0.848026 7 Li dyz + 7 0.518888 1 Li px 26 -0.518562 1 Li dxz + 66 -0.520592 5 Li px 85 0.518157 5 Li dxz + 95 -0.520151 6 Li px 114 -0.518056 6 Li dxz - Vector 63 Occ=0.000000D+00 E= 2.669115D-01 - MO Center= 1.9D-05, 9.8D-06, 2.9D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.664084D-01 + MO Center= 1.2D-05, -2.4D-05, 7.6D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.844970 1 Li dyz 87 -0.845107 5 Li dyz - 116 -0.845158 6 Li dyz 145 0.845259 7 Li dyz - 25 -0.540344 1 Li dxy 84 -0.540307 5 Li dxy - 113 0.540452 6 Li dxy 142 0.540283 7 Li dxy - 7 0.524846 1 Li px 66 -0.524820 5 Li px + 25 0.788842 1 Li dxy 84 0.788543 5 Li dxy + 113 -0.788875 6 Li dxy 142 -0.788669 7 Li dxy + 26 -0.679567 1 Li dxz 85 0.679575 5 Li dxz + 114 -0.679766 6 Li dxz 143 0.679751 7 Li dxz + 9 0.484011 1 Li pz 68 0.483715 5 Li pz - Vector 64 Occ=0.000000D+00 E= 2.802631D-01 - MO Center= -2.2D-02, 2.0D-02, -5.0D-01, r^2= 9.7D+00 + Vector 64 Occ=0.000000D+00 E= 2.799941D-01 + MO Center= 3.0D-02, -3.8D-02, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.071042 1 Li dzz 88 -1.071249 5 Li dzz - 24 -0.577222 1 Li dxx 141 0.577429 7 Li dxx - 9 0.552250 1 Li pz 68 -0.553151 5 Li pz - 86 0.538407 5 Li dyy 144 -0.538581 7 Li dyy - 83 0.532234 5 Li dxx 112 -0.532440 6 Li dxx + 29 1.061417 1 Li dzz 88 -1.061429 5 Li dzz + 27 -0.627552 1 Li dyy 115 0.626764 6 Li dyy + 86 0.554253 5 Li dyy 144 -0.553557 7 Li dyy + 9 0.543612 1 Li pz 68 -0.543662 5 Li pz + 25 0.517580 1 Li dxy 84 -0.517585 5 Li dxy - Vector 65 Occ=0.000000D+00 E= 2.802632D-01 - MO Center= -1.4D-01, -1.9D-01, 2.8D-02, r^2= 9.9D+00 + Vector 65 Occ=0.000000D+00 E= 2.799941D-01 + MO Center= -3.9D-01, -2.7D-01, 1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.883806 1 Li dyy 115 0.883790 6 Li dyy - 24 0.843719 1 Li dxx 141 -0.843696 7 Li dxx - 83 0.627582 5 Li dxx 112 -0.627639 6 Li dxx - 86 -0.587494 5 Li dyy 144 0.587543 7 Li dyy - 8 -0.455660 1 Li py 96 0.455585 6 Li py + 24 0.977500 1 Li dxx 141 -0.976734 7 Li dxx + 27 -0.864367 1 Li dyy 115 0.864080 6 Li dyy + 117 -0.633151 6 Li dzz 146 0.633769 7 Li dzz + 7 0.501460 1 Li px 124 -0.498310 7 Li px + 28 0.476011 1 Li dyz 145 -0.476316 7 Li dyz - Vector 66 Occ=0.000000D+00 E= 2.802632D-01 - MO Center= 1.6D-01, 1.7D-01, 4.7D-01, r^2= 9.6D+00 + Vector 66 Occ=0.000000D+00 E= 2.799944D-01 + MO Center= 3.6D-01, 3.1D-01, 3.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.040339 6 Li dzz 146 -1.040301 7 Li dzz - 86 -0.717159 5 Li dyy 144 0.717357 7 Li dyy - 83 0.687145 5 Li dxx 112 -0.687353 6 Li dxx - 97 -0.535951 6 Li pz 126 0.535790 7 Li pz - 113 -0.507140 6 Li dxy 142 0.507152 7 Li dxy + 83 0.912240 5 Li dxx 112 -0.913161 6 Li dxx + 117 0.853021 6 Li dzz 146 -0.853813 7 Li dzz + 86 -0.847909 5 Li dyy 144 0.847437 7 Li dyy + 95 0.470251 6 Li px 66 -0.466207 5 Li px + 87 -0.445660 5 Li dyz 116 0.445303 6 Li dyz - Vector 67 Occ=0.000000D+00 E= 2.887159D-01 - MO Center= -1.9D-01, -1.9D-01, -4.7D-01, r^2= 1.7D+01 + Vector 67 Occ=0.000000D+00 E= 2.829622D-01 + MO Center= 3.5D-01, 2.6D-01, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.095055 1 Li s 73 -26.211987 5 Li s - 6 -10.733625 1 Li s 65 7.196693 5 Li s - 131 -6.675133 7 Li s 7 -6.281122 1 Li px - 8 -6.304410 1 Li py 102 -6.207970 6 Li s - 9 -5.303430 1 Li pz 66 -4.746149 5 Li px + 73 41.078085 5 Li s 102 -18.755385 6 Li s + 14 -11.296511 1 Li s 65 -11.176038 5 Li s + 131 -11.026200 7 Li s 67 6.416043 5 Li py + 68 -6.404065 5 Li pz 66 6.039711 5 Li px + 94 5.102379 6 Li s 75 -4.089613 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.887390D-01 - MO Center= 1.5D-01, 2.2D-01, -3.5D-02, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.829937D-01 + MO Center= 9.7D-02, -2.6D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 32.184666 5 Li s 131 -24.899133 7 Li s - 102 -21.235388 6 Li s 14 13.949842 1 Li s - 65 -8.830225 5 Li s 123 6.831911 7 Li s - 68 -6.140941 5 Li pz 94 5.826873 6 Li s - 126 -5.273219 7 Li pz 97 -4.837269 6 Li pz + 102 36.993116 6 Li s 131 -21.425321 7 Li s + 14 -20.982477 1 Li s 94 -10.050130 6 Li s + 95 6.512035 6 Li px 123 5.823319 7 Li s + 6 5.687498 1 Li s 73 5.414657 5 Li s + 96 -5.236822 6 Li py 97 5.210547 6 Li pz - Vector 69 Occ=0.000000D+00 E= 2.887583D-01 - MO Center= 3.9D-02, -3.9D-02, 5.1D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.830052D-01 + MO Center= -4.5D-01, -2.8D-03, -3.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 35.178766 6 Li s 131 -32.594300 7 Li s - 94 -9.647784 6 Li s 123 8.938979 7 Li s - 95 5.868352 6 Li px 96 -5.895082 6 Li py - 124 5.560659 7 Li px 125 -5.587601 7 Li py - 97 4.315387 6 Li pz 104 3.830391 6 Li py + 14 34.078199 1 Li s 131 -33.816343 7 Li s + 6 -9.232564 1 Li s 123 9.173054 7 Li s + 8 -5.725469 1 Li py 9 -5.749417 1 Li pz + 125 -5.698905 7 Li py 126 -5.723103 7 Li pz + 7 -4.105978 1 Li px 124 4.058348 7 Li px - Vector 70 Occ=0.000000D+00 E= 3.357749D-01 - MO Center= -9.3D-03, 9.1D-03, -2.4D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.355275D-01 + MO Center= 8.3D-02, 7.1D-02, 6.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 10.723152 6 Li s 127 -10.316884 7 Li s - 42 3.890120 3 H s 52 -3.742624 4 H s - 94 3.211234 6 Li s 123 -3.089629 7 Li s - 43 -2.842071 3 H s 102 -2.836836 6 Li s - 53 2.734422 4 H s 131 2.729125 7 Li s + 10 11.959890 1 Li s 127 -4.978615 7 Li s + 14 -4.186479 1 Li s 149 4.198127 8 H s + 6 3.860109 1 Li s 98 -3.766087 6 Li s + 150 -3.396944 8 H s 69 -3.218436 5 Li s + 7 2.790830 1 Li px 8 2.794368 1 Li py - Vector 71 Occ=0.000000D+00 E= 3.357787D-01 - MO Center= -1.1D-01, -1.2D-01, 3.2D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.355469D-01 + MO Center= 2.2D-02, -3.5D-02, -9.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.793586 5 Li s 127 -7.205378 7 Li s - 98 -6.622844 6 Li s 32 3.914034 2 H s - 65 3.232815 5 Li s 10 3.035643 1 Li s - 33 -2.860870 2 H s 73 -2.854978 5 Li s - 52 -2.612969 4 H s 72 2.414497 5 Li pz + 127 10.675953 7 Li s 98 -8.072384 6 Li s + 52 3.746097 4 H s 131 -3.657233 7 Li s + 69 -3.549962 5 Li s 123 3.440861 7 Li s + 53 -3.031986 4 H s 42 -2.830460 3 H s + 102 2.758958 6 Li s 94 -2.601901 6 Li s - Vector 72 Occ=0.000000D+00 E= 3.357853D-01 - MO Center= 1.2D-01, 1.1D-01, 2.1D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.355524D-01 + MO Center= -1.0D-01, -3.5D-02, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 12.525571 1 Li s 69 -7.038665 5 Li s - 149 4.540020 8 H s 6 3.751505 1 Li s - 14 -3.307069 1 Li s 150 -3.319644 8 H s - 127 -2.787642 7 Li s 9 2.736320 1 Li pz - 7 2.697968 1 Li px 8 2.697156 1 Li py + 69 11.023217 5 Li s 98 -8.068895 6 Li s + 32 3.862753 2 H s 73 -3.739669 5 Li s + 65 3.551276 5 Li s 33 -3.131048 2 H s + 42 -2.829343 3 H s 102 2.749923 6 Li s + 94 -2.600150 6 Li s 66 -2.567240 5 Li px - Vector 73 Occ=0.000000D+00 E= 3.461130D-01 - MO Center= 9.8D-05, -5.0D-06, 1.4D-04, r^2= 9.9D+00 + Vector 73 Occ=0.000000D+00 E= 3.444761D-01 + MO Center= 3.8D-06, 1.9D-04, 1.4D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.012775 1 Li dxx 83 1.012942 5 Li dxx - 112 1.013057 6 Li dxx 141 1.012775 7 Li dxx - 29 -0.657865 1 Li dzz 88 -0.657924 5 Li dzz - 117 -0.658476 6 Li dzz 146 -0.658354 7 Li dzz - 27 -0.354885 1 Li dyy 86 -0.355009 5 Li dyy + 29 0.926617 1 Li dzz 88 0.927051 5 Li dzz + 117 0.927128 6 Li dzz 146 0.927165 7 Li dzz + 27 -0.839072 1 Li dyy 86 -0.839754 5 Li dyy + 115 -0.839514 6 Li dyy 144 -0.839615 7 Li dyy + 68 0.267537 5 Li pz 9 0.266084 1 Li pz - Vector 74 Occ=0.000000D+00 E= 3.461130D-01 - MO Center= -1.1D-05, 7.4D-05, 2.0D-04, r^2= 9.9D+00 + Vector 74 Occ=0.000000D+00 E= 3.444762D-01 + MO Center= -1.4D-04, -1.5D-04, -4.7D-06, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.964688 1 Li dyy 86 0.964740 5 Li dyy - 115 0.964691 6 Li dyy 144 0.964988 7 Li dyy - 29 -0.789265 1 Li dzz 88 -0.789332 5 Li dzz - 117 -0.789861 6 Li dzz 146 -0.789925 7 Li dzz - 8 0.275689 1 Li py 67 -0.275402 5 Li py + 24 1.020091 1 Li dxx 83 1.019657 5 Li dxx + 112 1.019840 6 Li dxx 141 1.019923 7 Li dxx + 27 -0.585932 1 Li dyy 86 -0.585478 5 Li dyy + 115 -0.585898 6 Li dyy 144 -0.585562 7 Li dyy + 29 -0.434088 1 Li dzz 88 -0.434263 5 Li dzz - Vector 75 Occ=0.000000D+00 E= 3.521721D-01 - MO Center= 6.1D-02, 6.0D-02, 1.5D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.513723D-01 + MO Center= -2.2D-01, -1.8D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.897259 1 Li s 73 -12.083923 5 Li s - 149 5.131876 8 H s 6 -3.705799 1 Li s - 32 -3.465287 2 H s 131 -3.016534 7 Li s - 102 -2.796816 6 Li s 8 -2.568980 1 Li py - 7 -2.541880 1 Li px 65 2.502311 5 Li s + 73 18.143402 5 Li s 102 -6.991343 6 Li s + 14 -6.716007 1 Li s 32 5.992485 2 H s + 131 -4.436059 7 Li s 65 -3.337932 5 Li s + 42 -2.309073 3 H s 149 -2.216794 8 H s + 67 2.155913 5 Li py 8 1.926437 1 Li py - Vector 76 Occ=0.000000D+00 E= 3.521797D-01 - MO Center= -4.7D-02, -7.3D-02, 1.1D-02, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.513771D-01 + MO Center= -1.6D-02, 3.0D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.703798 5 Li s 131 -11.475213 7 Li s - 102 -9.704963 6 Li s 14 6.476365 1 Li s - 32 4.211348 2 H s 52 -3.286859 4 H s - 68 -3.197967 5 Li pz 126 -3.070993 7 Li pz - 65 -3.044782 5 Li s 97 -3.001979 6 Li pz + 102 -15.266034 6 Li s 14 14.504706 1 Li s + 42 -5.035541 3 H s 149 4.774635 8 H s + 94 2.808277 6 Li s 6 -2.663674 1 Li s + 95 -2.335818 6 Li px 7 -2.318918 1 Li px + 97 -2.163091 6 Li pz 9 -2.149348 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.521859D-01 - MO Center= -1.3D-02, 1.3D-02, -1.7D-01, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 3.513789D-01 + MO Center= 2.3D-01, -1.3D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.165549 6 Li s 131 -14.916561 7 Li s - 42 4.626018 3 H s 52 -4.268563 4 H s - 94 -3.348240 6 Li s 123 3.089631 7 Li s - 96 -2.572436 6 Li py 95 2.540754 6 Li px - 125 -2.523691 7 Li py 124 2.491783 7 Li px + 131 17.679095 7 Li s 14 -8.848820 1 Li s + 102 -7.137396 6 Li s 52 5.824791 4 H s + 123 -3.251064 7 Li s 149 -2.915503 8 H s + 125 2.440819 7 Li py 42 -2.350850 3 H s + 8 2.260660 1 Li py 96 2.234218 6 Li py - Vector 78 Occ=0.000000D+00 E= 3.762396D-01 - MO Center= 2.6D-01, 2.6D-01, 4.7D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.749038D-01 + MO Center= -1.4D-01, -1.3D-01, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.139323 6 Li pz 126 -5.139531 7 Li pz - 66 4.006178 5 Li px 95 -4.004477 6 Li px - 67 -3.972213 5 Li py 125 3.970706 7 Li py - 113 -3.044592 6 Li dxy 142 3.044541 7 Li dxy - 87 -2.374167 5 Li dyz 116 2.374681 6 Li dyz + 97 5.391276 6 Li pz 126 -5.390142 7 Li pz + 7 3.489331 1 Li px 124 -3.483318 7 Li px + 8 -3.309196 1 Li py 96 3.305327 6 Li py + 113 -3.212244 6 Li dxy 142 3.212728 7 Li dxy + 101 -2.342449 6 Li pz 130 2.347514 7 Li pz - Vector 79 Occ=0.000000D+00 E= 3.762405D-01 - MO Center= -2.3D-01, -2.8D-01, 7.0D-02, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.749055D-01 + MO Center= -1.6D-01, 4.0D-01, -7.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -4.726724 1 Li py 96 4.726055 6 Li py - 7 4.543314 1 Li px 124 -4.542837 7 Li px - 26 2.801388 1 Li dxz 114 -2.801737 6 Li dxz - 66 -2.718982 5 Li px 95 2.719458 6 Li px - 28 -2.692866 1 Li dyz 145 2.693156 7 Li dyz + 67 5.080260 5 Li py 125 -5.085280 7 Li py + 7 4.105457 1 Li px 124 -4.099732 7 Li px + 85 -3.029802 5 Li dxz 143 3.029431 7 Li dxz + 66 -2.826654 5 Li px 95 2.832408 6 Li px + 28 -2.447089 1 Li dyz 145 2.447899 7 Li dyz - Vector 80 Occ=0.000000D+00 E= 3.762411D-01 - MO Center= -2.5D-02, 2.5D-02, -5.4D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.749080D-01 + MO Center= 3.0D-01, -2.7D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.513190 1 Li pz 68 -5.511766 5 Li pz - 25 -3.268520 1 Li dxy 84 3.268889 5 Li dxy - 7 -2.904891 1 Li px 124 2.903121 7 Li px - 67 -2.870368 5 Li py 125 2.868736 7 Li py - 66 -2.647020 5 Li px 95 2.645241 6 Li px + 9 4.996867 1 Li pz 68 -4.992150 5 Li pz + 66 -4.213269 5 Li px 95 4.210533 6 Li px + 8 -3.963471 1 Li py 96 3.958125 6 Li py + 25 -2.979864 1 Li dxy 84 2.980412 5 Li dxy + 87 2.509445 5 Li dyz 116 -2.509971 6 Li dyz - Vector 81 Occ=0.000000D+00 E= 4.432999D-01 - MO Center= -1.1D-05, -1.4D-05, 1.4D-05, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.409654D-01 + MO Center= 7.3D-06, 2.0D-05, 2.4D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.329106 1 Li s 65 3.328985 5 Li s - 94 3.329064 6 Li s 123 3.329065 7 Li s - 24 -1.533139 1 Li dxx 27 -1.533148 1 Li dyy - 29 -1.533174 1 Li dzz 83 -1.533129 5 Li dxx - 86 -1.533137 5 Li dyy 88 -1.533088 5 Li dzz + 6 3.399793 1 Li s 65 3.399862 5 Li s + 94 3.399906 6 Li s 123 3.399925 7 Li s + 24 -1.556498 1 Li dxx 27 -1.556459 1 Li dyy + 29 -1.556445 1 Li dzz 83 -1.556539 5 Li dxx + 86 -1.556566 5 Li dyy 88 -1.556580 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.743519D-01 - MO Center= 2.1D-01, 2.4D-01, 1.1D-01, r^2= 8.3D+00 + Vector 82 Occ=0.000000D+00 E= 4.734491D-01 + MO Center= 1.1D-01, 1.2D-01, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.129759 1 Li s 102 -4.885926 6 Li s - 149 4.772261 8 H s 131 -4.142638 7 Li s - 150 -3.753595 8 H s 10 -3.642343 1 Li s - 42 -2.553629 3 H s 6 -2.361509 1 Li s - 52 -2.165288 4 H s 43 2.008558 3 H s + 14 8.519117 1 Li s 149 4.798808 8 H s + 10 -4.543869 1 Li s 73 -4.087253 5 Li s + 150 -3.677638 8 H s 6 -2.581941 1 Li s + 102 -2.433017 6 Li s 32 -2.303953 2 H s + 69 2.181548 5 Li s 131 -1.998837 7 Li s - Vector 83 Occ=0.000000D+00 E= 4.743520D-01 - MO Center= 2.4D-02, -2.3D-02, -3.3D-01, r^2= 8.3D+00 + Vector 83 Occ=0.000000D+00 E= 4.734512D-01 + MO Center= -1.7D-01, -5.1D-02, 2.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.157162 7 Li s 102 7.599177 6 Li s - 52 -4.262661 4 H s 42 3.971017 3 H s - 53 3.352746 4 H s 127 3.254362 7 Li s - 43 -3.123354 3 H s 98 -3.031779 6 Li s - 123 2.109808 7 Li s 94 -1.965485 6 Li s + 73 7.403650 5 Li s 102 -5.976155 6 Li s + 32 4.172678 2 H s 69 -3.951542 5 Li s + 42 -3.368777 3 H s 33 -3.197999 2 H s + 98 3.189718 6 Li s 131 -2.656055 7 Li s + 43 2.581862 3 H s 65 -2.244701 5 Li s - Vector 84 Occ=0.000000D+00 E= 4.743523D-01 - MO Center= -2.3D-01, -2.2D-01, 2.2D-01, r^2= 8.2D+00 + Vector 84 Occ=0.000000D+00 E= 4.734524D-01 + MO Center= 5.8D-02, -6.8D-02, -1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.657181 5 Li s 32 5.047482 2 H s - 33 -3.970069 2 H s 69 -3.852831 5 Li s - 102 -3.422823 6 Li s 14 -3.130815 1 Li s - 131 -3.103542 7 Li s 65 -2.497926 5 Li s - 42 -1.788785 3 H s 83 1.690919 5 Li dxx + 131 7.963632 7 Li s 102 -5.721053 6 Li s + 52 4.483062 4 H s 127 -4.248170 7 Li s + 53 -3.435893 4 H s 42 -3.221716 3 H s + 98 3.052412 6 Li s 43 2.469163 3 H s + 123 -2.412950 7 Li s 146 1.936323 7 Li dzz - Vector 85 Occ=0.000000D+00 E= 4.804023D-01 - MO Center= 1.6D-01, 4.4D-01, -1.3D-01, r^2= 9.5D+00 + Vector 85 Occ=0.000000D+00 E= 4.786338D-01 + MO Center= -3.3D-01, -1.9D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.137940 5 Li s 69 5.939059 5 Li s - 131 -5.913770 7 Li s 127 -4.314434 7 Li s - 88 -2.061000 5 Li dzz 83 -2.000399 5 Li dxx - 102 -1.879702 6 Li s 32 1.837262 2 H s - 86 -1.841151 5 Li dyy 146 1.581398 7 Li dzz + 14 9.357561 1 Li s 10 5.587562 1 Li s + 131 -5.164122 7 Li s 127 -3.069969 7 Li s + 73 -2.344362 5 Li s 149 2.341426 8 H s + 27 -1.989570 1 Li dyy 29 -1.969111 1 Li dzz + 24 -1.854255 1 Li dxx 102 -1.849136 6 Li s - Vector 86 Occ=0.000000D+00 E= 4.804025D-01 - MO Center= 1.5D-01, -1.0D-01, 4.2D-01, r^2= 9.5D+00 + Vector 86 Occ=0.000000D+00 E= 4.786381D-01 + MO Center= -4.3D-02, 2.8D-01, 9.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.961728 6 Li s 131 -5.938840 7 Li s - 98 5.808043 6 Li s 127 -4.332372 7 Li s - 73 -2.457214 5 Li s 115 -2.046202 6 Li dyy - 112 -1.931969 6 Li dxx 42 1.797361 3 H s - 69 -1.793068 5 Li s 117 -1.794553 6 Li dzz + 131 8.015726 7 Li s 73 -6.464412 5 Li s + 127 4.780469 7 Li s 69 -3.851259 5 Li s + 102 -3.625028 6 Li s 98 -2.159184 6 Li s + 14 2.073708 1 Li s 52 2.004675 4 H s + 141 -1.851567 7 Li dxx 7 -1.652049 1 Li px - Vector 87 Occ=0.000000D+00 E= 4.804035D-01 - MO Center= -3.1D-01, -3.4D-01, -2.9D-01, r^2= 9.4D+00 + Vector 87 Occ=0.000000D+00 E= 4.786409D-01 + MO Center= 3.7D-01, -9.3D-02, 1.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.849340 1 Li s 10 6.459307 1 Li s - 102 -3.425972 6 Li s 131 -2.900522 7 Li s - 73 -2.522866 5 Li s 98 -2.500414 6 Li s - 29 -2.156613 1 Li dzz 24 -2.141640 1 Li dxx - 27 -2.120906 1 Li dyy 127 -2.117463 7 Li s + 102 8.722510 6 Li s 73 -6.724392 5 Li s + 98 5.197480 6 Li s 69 -4.012558 5 Li s + 42 2.179217 3 H s 115 -1.892793 6 Li dyy + 117 -1.867117 6 Li dzz 32 -1.680720 2 H s + 112 -1.645229 6 Li dxx 43 -1.553846 3 H s - Vector 88 Occ=0.000000D+00 E= 4.912670D-01 - MO Center= 1.9D-05, 2.0D-06, 1.7D-05, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.903104D-01 + MO Center= -7.0D-05, -1.8D-05, -1.7D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.027823 1 Li pz 68 -1.027801 5 Li pz - 97 1.027917 6 Li pz 126 1.027921 7 Li pz - 8 0.942657 1 Li py 67 -0.942597 5 Li py - 96 0.942569 6 Li py 125 -0.942591 7 Li py - 29 -0.862950 1 Li dzz 88 -0.862973 5 Li dzz + 7 1.122999 1 Li px 66 -1.122584 5 Li px + 95 -1.122594 6 Li px 124 1.122990 7 Li px + 24 0.948343 1 Li dxx 83 0.948115 5 Li dxx + 112 0.948161 6 Li dxx 141 0.948380 7 Li dxx + 8 -0.694069 1 Li py 67 0.694112 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.912670D-01 - MO Center= 3.5D-06, 1.8D-05, 6.0D-05, r^2= 8.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.903105D-01 + MO Center= -8.4D-05, -2.1D-05, -6.6D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.137680 1 Li px 66 -1.137718 5 Li px - 95 -1.137652 6 Li px 124 1.137553 7 Li px - 24 0.955279 1 Li dxx 83 0.955253 5 Li dxx - 112 0.955221 6 Li dxx 141 0.955065 7 Li dxx - 8 -0.642642 1 Li py 67 0.642782 5 Li py + 9 1.049050 1 Li pz 68 1.049058 5 Li pz + 97 -1.048921 6 Li pz 126 -1.048842 7 Li pz + 8 -0.895752 1 Li py 67 0.895827 5 Li py + 96 -0.895783 6 Li py 125 0.895692 7 Li py + 29 0.885897 1 Li dzz 88 0.885897 5 Li dzz - Vector 90 Occ=0.000000D+00 E= 5.121500D-01 - MO Center= -1.9D-06, -6.5D-07, 1.5D-05, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 5.120168D-01 + MO Center= 1.6D-05, 6.4D-05, 6.0D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.716494 2 H s 43 6.716487 3 H s - 53 6.716482 4 H s 150 6.716492 8 H s - 10 -4.671629 1 Li s 69 -4.671516 5 Li s - 98 -4.671565 6 Li s 127 -4.671539 7 Li s - 32 -3.368635 2 H s 42 -3.368689 3 H s + 33 6.646768 2 H s 43 6.646777 3 H s + 53 6.646644 4 H s 150 6.646885 8 H s + 10 -4.574780 1 Li s 69 -4.576025 5 Li s + 98 -4.575947 6 Li s 127 -4.575462 7 Li s + 32 -3.412359 2 H s 42 -3.412398 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.130780D-01 + MO Center= -2.9D-01, -2.0D-01, 2.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.141346 1 Li px 28 -2.128212 1 Li dyz + 124 -2.137179 7 Li px 145 2.127509 7 Li dyz + 97 1.981987 6 Li pz 126 -1.985120 7 Li pz + 113 -1.971891 6 Li dxy 142 1.972453 7 Li dxy + 8 -1.786895 1 Li py 96 1.787100 6 Li py + + Vector 92 Occ=0.000000D+00 E= 5.130789D-01 + MO Center= 1.6D-03, 3.7D-01, 1.9D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 2.428511 5 Li py 125 -2.431252 7 Li py + 85 -2.415990 5 Li dxz 143 2.416514 7 Li dxz + 97 -1.323599 6 Li pz 126 1.321928 7 Li pz + 9 -1.311369 1 Li pz 68 1.312181 5 Li pz + 113 1.316023 6 Li dxy 142 -1.315687 7 Li dxy + + Vector 93 Occ=0.000000D+00 E= 5.130795D-01 + MO Center= 2.9D-01, -1.7D-01, -2.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -2.157741 5 Li px 95 2.158849 6 Li px + 87 2.145830 5 Li dyz 116 -2.146036 6 Li dyz + 9 2.025454 1 Li pz 68 -2.024837 5 Li pz + 25 -2.013992 1 Li dxy 84 2.014016 5 Li dxy + 8 -1.647701 1 Li py 26 1.637731 1 Li dxz + + Vector 94 Occ=0.000000D+00 E= 5.786815D-01 + MO Center= -4.0D-02, -4.5D-02, -1.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.861102 1 Li s 65 -3.828243 5 Li s + 7 3.494122 1 Li px 8 3.339985 1 Li py + 14 -2.848585 1 Li s 66 2.858776 5 Li px + 67 2.704465 5 Li py 9 2.496062 1 Li pz + 95 2.053954 6 Li px 73 1.862576 5 Li s + + Vector 95 Occ=0.000000D+00 E= 5.786922D-01 + MO Center= 8.4D-02, -3.9D-03, 1.7D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.819100 6 Li s 65 4.681696 5 Li s + 97 3.629437 6 Li pz 68 3.586056 5 Li pz + 9 2.688277 1 Li pz 126 2.644822 7 Li pz + 96 -2.490666 6 Li py 67 -2.448502 5 Li py + 102 2.339135 6 Li s 73 -2.262306 5 Li s + + Vector 96 Occ=0.000000D+00 E= 5.787038D-01 + MO Center= -4.4D-02, 4.8D-02, 9.9D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.916280 7 Li s 94 -3.688698 6 Li s + 124 3.496556 7 Li px 125 -3.342599 7 Li py + 131 -2.863455 7 Li s 95 2.800283 6 Li px + 96 -2.647521 6 Li py 126 -2.576634 7 Li pz + 66 2.070224 5 Li px 102 1.789410 6 Li s + + Vector 97 Occ=0.000000D+00 E= 6.862731D-01 + MO Center= 1.5D-01, 2.4D-01, -1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.916364 5 Li s 131 -14.761823 7 Li s + 14 -7.225116 1 Li s 102 -6.929453 6 Li s + 66 5.977860 5 Li px 67 5.978551 5 Li py + 68 -5.977460 5 Li pz 65 -4.114052 5 Li s + 86 -3.372483 5 Li dyy 32 -3.282659 2 H s + + Vector 98 Occ=0.000000D+00 E= 6.862824D-01 + MO Center= -1.3D-01, 4.8D-02, 1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 25.434455 7 Li s 102 -17.079193 6 Li s + 14 -13.782685 1 Li s 73 5.427414 5 Li s + 124 -5.249886 7 Li px 125 5.248299 7 Li py + 126 5.250644 7 Li pz 123 -3.613437 7 Li s + 95 -3.530397 6 Li px 96 3.528190 6 Li py + + Vector 99 Occ=0.000000D+00 E= 6.862870D-01 + MO Center= -2.5D-02, -2.9D-01, -2.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.077093 1 Li s 102 -22.959185 6 Li s + 7 -5.167352 1 Li px 8 -5.168962 1 Li py + 9 -5.166897 1 Li pz 95 -4.740581 6 Li px + 96 4.743002 6 Li py 97 -4.740884 6 Li pz + 6 -3.556282 1 Li s 94 3.263958 6 Li s + + Vector 100 Occ=0.000000D+00 E= 8.822472D-01 + MO Center= 2.3D-01, 6.6D-02, 6.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.556232 1 Li s 127 -4.172267 7 Li s + 149 4.046914 8 H s 52 -3.038643 4 H s + 14 2.385140 1 Li s 131 -1.802664 7 Li s + 13 1.118944 1 Li pz 12 1.092158 1 Li py + 124 -0.999789 7 Li px 130 0.974795 7 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.822510D-01 + MO Center= -4.8D-03, 2.2D-02, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 4.582301 6 Li s 127 -4.302286 7 Li s + 42 3.337030 3 H s 52 -3.133040 4 H s + 10 -2.346440 1 Li s 69 2.066762 5 Li s + 102 1.980239 6 Li s 131 -1.857715 7 Li s + 149 -1.708775 8 H s 32 1.505168 2 H s + + Vector 102 Occ=0.000000D+00 E= 8.822551D-01 + MO Center= -2.2D-01, -8.5D-02, 7.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.690074 5 Li s 32 4.143331 2 H s + 98 -3.912336 6 Li s 42 -2.848891 3 H s + 73 2.463176 5 Li s 102 -1.693525 6 Li s + 72 1.127953 5 Li pz 71 -1.099662 5 Li py + 95 1.025677 6 Li px 127 -1.020979 7 Li s + + Vector 103 Occ=0.000000D+00 E= 8.836453D-01 + MO Center= 5.8D-02, 3.6D-02, -3.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.488851 1 Li px 124 -1.486251 7 Li px + 8 -1.210570 1 Li py 96 1.208567 6 Li py + 97 1.121958 6 Li pz 126 -1.123349 7 Li pz + 24 0.974698 1 Li dxx 141 -0.972030 7 Li dxx + 27 -0.792334 1 Li dyy 115 0.790366 6 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.836455D-01 + MO Center= 5.1D-03, -1.1D-02, 5.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.517729 1 Li pz 68 -1.517015 5 Li pz + 67 -1.104300 5 Li py 125 1.104626 7 Li py + 29 0.992862 1 Li dzz 88 -0.992434 5 Li dzz + 8 -0.916459 1 Li py 96 0.916773 6 Li py + 86 0.722104 5 Li dyy 144 -0.722668 7 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.836458D-01 + MO Center= -6.9D-02, -2.7D-02, -2.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.545894 5 Li px 95 -1.546765 6 Li px + 67 -1.105286 5 Li py 125 1.107374 7 Li py + 97 1.028299 6 Li pz 126 -1.029738 7 Li pz + 83 -1.010670 5 Li dxx 112 1.011890 6 Li dxx + 86 0.722672 5 Li dyy 144 -0.724853 7 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.963651D-01 + MO Center= 3.5D-05, 9.1D-06, 2.5D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.070941 1 Li s 65 3.070892 5 Li s + 94 3.070624 6 Li s 123 3.070890 7 Li s + 24 -1.297973 1 Li dxx 27 -1.297936 1 Li dyy + 29 -1.297931 1 Li dzz 83 -1.297954 5 Li dxx + 86 -1.297934 5 Li dyy 88 -1.298054 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.693289D-01 + MO Center= -1.1D-05, -5.2D-06, -4.0D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.789028 1 Li dzz 88 0.789016 5 Li dzz + 117 0.788962 6 Li dzz 146 0.789047 7 Li dzz + 27 -0.681829 1 Li dyy 86 -0.681805 5 Li dyy + 115 -0.681846 6 Li dyy 144 -0.681819 7 Li dyy + 9 0.594763 1 Li pz 68 0.594749 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.693290D-01 + MO Center= 5.0D-06, 1.2D-06, -3.2D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.849217 1 Li dxx 83 0.849159 5 Li dxx + 112 0.849215 6 Li dxx 141 0.849164 7 Li dxx + 7 0.640146 1 Li px 66 -0.639983 5 Li px + 95 -0.640114 6 Li px 124 0.640015 7 Li px + 27 -0.517428 1 Li dyy 86 -0.517432 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.028187D+00 + MO Center= 4.8D-02, 5.0D-03, 4.7D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.928982 8 H s 52 -1.742732 4 H s + 6 1.389431 1 Li s 123 -1.255278 7 Li s + 150 -1.230895 8 H s 53 1.112075 4 H s + 10 -0.787962 1 Li s 127 0.711666 7 Li s + 57 0.605021 4 H px 154 -0.579830 8 H px + + Vector 110 Occ=0.000000D+00 E= 1.028187D+00 + MO Center= -2.5D-03, 1.1D-02, -2.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.705409 3 H s 52 -1.400873 4 H s + 94 1.228318 6 Li s 149 -1.117892 8 H s + 43 -1.088287 3 H s 123 -1.008944 7 Li s + 53 0.893932 4 H s 32 0.813392 2 H s + 6 -0.805168 1 Li s 150 0.713311 8 H s + + Vector 111 Occ=0.000000D+00 E= 1.028188D+00 + MO Center= -4.5D-02, -1.6D-02, 1.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.103303 2 H s 65 1.514878 5 Li s + 42 -1.468324 3 H s 33 -1.342172 2 H s + 94 -1.057531 6 Li s 43 0.936968 3 H s + 69 -0.858598 5 Li s 47 -0.619170 3 H px + 98 0.599370 6 Li s 37 0.533325 2 H px + + Vector 112 Occ=0.000000D+00 E= 1.074162D+00 + MO Center= 1.2D-06, 6.8D-06, 4.3D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.709062 1 Li dxy 78 0.709064 5 Li dxy + 107 -0.709066 6 Li dxy 136 -0.709068 7 Li dxy + 20 -0.601066 1 Li dxz 79 0.601079 5 Li dxz + 108 -0.601072 6 Li dxz 137 0.601081 7 Li dxz + 25 -0.449728 1 Li dxy 84 -0.449726 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.074162D+00 + MO Center= 1.2D-05, 1.4D-06, 6.4D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.756399 1 Li dyz 81 -0.756417 5 Li dyz + 110 -0.756417 6 Li dyz 139 0.756405 7 Li dyz + 28 -0.479770 1 Li dyz 87 0.479767 5 Li dyz + 116 0.479770 6 Li dyz 145 -0.479729 7 Li dyz + 20 -0.471727 1 Li dxz 79 0.471730 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.171391D+00 + MO Center= -6.0D-02, 4.7D-02, 4.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.674465 7 Li s 14 -3.028459 1 Li s + 73 -2.012638 5 Li s 102 -1.633372 6 Li s + 124 -1.519266 7 Li px 125 1.522401 7 Li py + 126 1.523512 7 Li pz 142 1.370565 7 Li dxy + 143 1.341109 7 Li dxz 145 -1.264387 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.171392D+00 + MO Center= -4.3D-03, -5.9D-03, -7.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.607499 1 Li s 73 -5.236462 5 Li s + 28 -1.309096 1 Li dyz 7 -1.285369 1 Li px + 8 -1.280061 1 Li py 9 -1.267447 1 Li pz + 87 -1.254995 5 Li dyz 66 -1.202432 5 Li px + 67 -1.197119 5 Li py 68 1.182244 5 Li pz + + Vector 116 Occ=0.000000D+00 E= 1.171392D+00 + MO Center= 6.4D-02, -4.1D-02, 3.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.439278 6 Li s 73 -3.707405 5 Li s + 14 -2.196678 1 Li s 97 1.473935 6 Li pz + 95 1.464344 6 Li px 96 -1.468854 6 Li py + 113 1.403155 6 Li dxy 114 -1.276235 6 Li dxz + 98 -1.192497 6 Li s 116 1.159120 6 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.240214D+00 + MO Center= 7.4D-06, 8.4D-06, 1.0D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.150481 1 Li s 65 4.150922 5 Li s + 94 4.150966 6 Li s 123 4.150972 7 Li s + 33 2.195160 2 H s 43 2.195146 3 H s + 53 2.195153 4 H s 150 2.195062 8 H s + 32 -1.726494 2 H s 42 -1.726487 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.301683D+00 + MO Center= 5.5D-01, 2.0D-01, -2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.179044 5 Li s 94 -7.028010 6 Li s + 73 -5.821524 5 Li s 102 4.019970 6 Li s + 69 3.144203 5 Li s 83 -2.279961 5 Li dxx + 98 -2.170805 6 Li s 86 -2.102248 5 Li dyy + 88 -2.093202 5 Li dzz 112 1.752138 6 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.301685D+00 + MO Center= 3.1D-02, -1.2D-01, 2.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 8.282715 6 Li s 123 -6.931753 7 Li s + 6 -5.172499 1 Li s 102 -4.739719 6 Li s + 131 3.966771 7 Li s 65 3.822107 5 Li s + 14 2.961666 1 Li s 98 2.558400 6 Li s + 73 -2.188706 5 Li s 127 -2.140784 7 Li s + + Vector 120 Occ=0.000000D+00 E= 1.301687D+00 + MO Center= -5.8D-01, -8.3D-02, -8.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.469186 1 Li s 123 -8.219030 7 Li s + 14 -5.428267 1 Li s 131 4.704902 7 Li s + 10 2.924105 1 Li s 127 -2.538805 7 Li s + 24 -2.176705 1 Li dxx 141 1.967585 7 Li dxx + 27 -1.926152 1 Li dyy 29 -1.919974 1 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.315591D+00 + MO Center= -2.2D-01, -1.5D-01, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.380402 1 Li px 124 -1.379725 7 Li px + 97 1.359768 6 Li pz 126 -1.359455 7 Li pz + 8 -1.130266 1 Li py 96 1.129584 6 Li py + 28 -1.024757 1 Li dyz 145 1.024846 7 Li dyz + 113 -1.008982 6 Li dxy 142 1.009028 7 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.315591D+00 + MO Center= 1.3D-01, 2.4D-01, 7.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.501054 5 Li py 125 -1.501241 7 Li py + 66 -1.235205 5 Li px 95 1.235257 6 Li px + 85 -1.114425 5 Li dxz 143 1.114422 7 Li dxz + 87 0.917263 5 Li dyz 116 -0.917265 6 Li dyz + 97 -0.848412 6 Li pz 126 0.847992 7 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.315591D+00 + MO Center= 8.8D-02, -9.6D-02, -2.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.562076 1 Li pz 68 -1.561198 5 Li pz + 25 -1.159862 1 Li dxy 84 1.159977 5 Li dxy + 8 -1.070545 1 Li py 96 1.069888 6 Li py + 66 -0.997645 5 Li px 95 0.997186 6 Li px + 19 0.826357 1 Li dxy 78 -0.826432 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.317393D+00 + MO Center= -2.4D-05, -4.2D-05, -7.4D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.490337 1 Li dxx 77 0.490336 5 Li dxx + 106 0.490306 6 Li dxx 135 0.490277 7 Li dxx + 37 -0.358713 2 H px 47 -0.358715 3 H px + 57 0.358735 4 H px 154 0.358698 8 H px + 21 -0.355048 1 Li dyy 80 -0.355006 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.317393D+00 + MO Center= -1.5D-04, -4.9D-06, -1.5D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.488070 1 Li dzz 82 0.488000 5 Li dzz + 111 0.488096 6 Li dzz 140 0.488069 7 Li dzz + 21 -0.361232 1 Li dyy 80 -0.361210 5 Li dyy + 109 -0.361104 6 Li dyy 138 -0.361210 7 Li dyy + 39 0.357095 2 H pz 49 -0.357085 3 H pz + + Vector 126 Occ=0.000000D+00 E= 1.384957D+00 + MO Center= -3.6D-01, -1.4D-01, 1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.833667 1 Li dyz 145 -0.833674 7 Li dyz + 7 -0.708385 1 Li px 124 0.708217 7 Li px + 26 -0.605207 1 Li dxz 114 0.605228 6 Li dxz + 18 0.601009 1 Li dxx 135 -0.600907 7 Li dxx + 22 -0.580280 1 Li dyz 139 0.580287 7 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.384958D+00 + MO Center= 6.9D-02, -1.1D-01, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.831059 1 Li dxy 84 -0.831084 5 Li dxy + 9 -0.706169 1 Li pz 68 0.705948 5 Li pz + 26 -0.609720 1 Li dxz 114 0.609729 6 Li dxz + 23 0.599020 1 Li dzz 82 -0.599051 5 Li dzz + 19 -0.578461 1 Li dxy 78 0.578471 5 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.384958D+00 + MO Center= 2.9D-01, 2.5D-01, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.746253 5 Li dyz 116 -0.746262 6 Li dyz + 85 -0.696825 5 Li dxz 143 0.696828 7 Li dxz + 113 0.661093 6 Li dxy 142 -0.661108 7 Li dxy + 66 -0.634089 5 Li px 95 0.634043 6 Li px + 67 0.592067 5 Li py 125 -0.592113 7 Li py + + Vector 129 Occ=0.000000D+00 E= 1.486738D+00 + MO Center= 3.5D-01, 2.8D-01, 5.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.708114 1 Li s 6 4.832698 1 Li s + 73 -4.701942 5 Li s 131 -2.657696 7 Li s + 65 -2.611317 5 Li s 29 -1.789335 1 Li dzz + 24 -1.729564 1 Li dxx 27 -1.691389 1 Li dyy + 150 -1.697786 8 H s 123 -1.474649 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.486739D+00 + MO Center= -1.8D-02, -5.7D-01, 1.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.220666 5 Li s 131 -7.050352 7 Li s + 65 4.007016 5 Li s 123 -3.912683 7 Li s + 102 -1.663488 6 Li s 86 -1.575573 5 Li dyy + 144 1.548335 7 Li dyy 14 1.493167 1 Li s + 83 -1.418390 5 Li dxx 33 -1.407810 2 H s + + Vector 131 Occ=0.000000D+00 E= 1.486740D+00 + MO Center= -3.3D-01, 2.8D-01, -5.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.691804 6 Li s 94 4.822810 6 Li s + 131 -4.836966 7 Li s 123 -2.683616 7 Li s + 73 -2.418834 5 Li s 117 -1.789801 6 Li dzz + 112 -1.719320 6 Li dxx 43 -1.694514 3 H s + 115 -1.690572 6 Li dyy 14 -1.436011 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.534826D+00 + MO Center= -1.0D-04, 9.2D-06, -5.9D-06, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.170166 1 Li s 65 14.168922 5 Li s + 94 14.168816 6 Li s 123 14.169622 7 Li s + 24 -4.704350 1 Li dxx 27 -4.704273 1 Li dyy + 29 -4.704251 1 Li dzz 83 -4.703955 5 Li dxx + 86 -4.703986 5 Li dyy 88 -4.704015 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.655700D+00 + MO Center= -5.4D-05, 1.2D-06, -3.4D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.788612 1 Li s 65 4.785926 5 Li s + 94 4.783768 6 Li s 123 4.786097 7 Li s + 24 -1.609528 1 Li dxx 27 -1.609499 1 Li dyy + 29 -1.609500 1 Li dzz 83 -1.608405 5 Li dxx + 86 -1.608418 5 Li dyy 88 -1.608441 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.689877D+00 + MO Center= -8.2D-01, -4.0D-01, -4.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.696306 1 Li s 14 13.415741 1 Li s + 123 -10.083016 7 Li s 131 -8.103465 7 Li s + 27 -7.657057 1 Li dyy 29 -7.651528 1 Li dzz + 24 -7.597209 1 Li dxx 144 4.669964 7 Li dyy + 146 4.664439 7 Li dzz 141 4.498686 7 Li dxx + + Vector 135 Occ=0.000000D+00 E= 1.689893D+00 + MO Center= -7.7D-02, 5.9D-01, 2.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.008066 7 Li s 65 -11.567964 5 Li s + 131 11.256907 7 Li s 73 -9.293993 5 Li s + 94 -7.115572 6 Li s 141 -6.485163 7 Li dxx + 146 -6.385869 7 Li dzz 144 -6.348346 7 Li dyy + 102 -5.717829 6 Li s 83 5.382629 5 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.689905D+00 + MO Center= 9.0D-01, -2.0D-01, 2.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.568968 6 Li s 102 12.512923 6 Li s + 65 -12.444345 5 Li s 73 -9.997443 5 Li s + 115 -7.154381 6 Li dyy 117 -7.147149 6 Li dzz + 112 -7.059066 6 Li dxx 86 5.742969 5 Li dyy + 88 5.735750 5 Li dzz 83 5.594977 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.602383D+00 + MO Center= -4.1D-06, 4.8D-06, 5.2D-07, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.252562 2 H s 43 2.252561 3 H s + 53 2.252562 4 H s 150 2.252551 8 H s + 10 -1.575860 1 Li s 69 -1.575979 5 Li s + 98 -1.575954 6 Li s 127 -1.575959 7 Li s + 6 1.416047 1 Li s 65 1.416016 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.695074D+00 + MO Center= -9.1D-01, -4.3D-01, 3.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.370773 5 Li s 102 -5.384008 6 Li s + 31 -2.187881 2 H s 131 -1.959340 7 Li s + 32 1.897139 2 H s 33 -1.665898 2 H s + 41 1.407169 3 H s 30 1.358442 2 H s + 42 -1.220182 3 H s 69 1.195868 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.695075D+00 + MO Center= 5.3D-02, -9.9D-02, -8.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.180992 7 Li s 102 6.611751 6 Li s + 73 2.352883 5 Li s 51 1.876453 4 H s + 14 -1.783642 1 Li s 41 -1.727738 3 H s + 52 -1.627109 4 H s 42 1.498144 3 H s + 53 1.428829 4 H s 43 -1.315555 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.695077D+00 + MO Center= 8.6D-01, 5.2D-01, 4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.590106 1 Li s 131 -4.754475 7 Li s + 102 -2.298819 6 Li s 148 -2.244250 8 H s + 149 1.946006 8 H s 150 -1.708896 8 H s + 73 -1.536813 5 Li s 147 1.393435 8 H s + 51 1.242070 4 H s 10 1.226823 1 Li s + + Vector 141 Occ=0.000000D+00 E= 4.138162D+00 + MO Center= -4.5D-01, -1.2D-01, -1.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.061017 1 Li s 131 -2.361762 7 Li s + 10 1.641689 1 Li s 127 -1.266395 7 Li s + 6 -1.125741 1 Li s 123 0.868419 7 Li s + 149 0.686406 8 H s 36 0.567775 2 H pz + 45 0.559339 3 H py 52 -0.529490 4 H s + + Vector 142 Occ=0.000000D+00 E= 4.138162D+00 + MO Center= -9.0D-03, 4.8D-02, 1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.401757 7 Li s 102 2.203627 6 Li s + 73 1.607830 5 Li s 14 -1.409700 1 Li s + 127 -1.288064 7 Li s 98 1.181730 6 Li s + 123 0.883226 7 Li s 69 0.862224 5 Li s + 94 -0.810335 6 Li s 10 -0.755886 1 Li s + + Vector 143 Occ=0.000000D+00 E= 4.138162D+00 + MO Center= 4.6D-01, 7.2D-02, -7.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.952228 5 Li s 102 -2.527947 6 Li s + 69 1.583259 5 Li s 98 -1.355663 6 Li s + 65 -1.085640 5 Li s 94 0.929577 6 Li s + 32 0.661943 2 H s 42 -0.566792 3 H s + 153 0.559358 8 H pz 55 -0.555712 4 H py + + Vector 144 Occ=0.000000D+00 E= 4.138712D+00 + MO Center= -4.4D-01, -1.5D-01, -7.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.728928 5 Li px 95 -0.729449 6 Li px + 34 0.610915 2 H px 44 -0.610256 3 H px + 67 -0.558632 5 Li py 125 0.559633 7 Li py + 37 -0.471262 2 H px 35 -0.468703 2 H py + 47 0.470761 3 H px 55 0.467473 4 H py + + Vector 145 Occ=0.000000D+00 E= 4.138713D+00 + MO Center= 4.1D-01, 2.0D-01, -3.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.693979 1 Li px 124 -0.692784 7 Li px + 97 0.637715 6 Li pz 126 -0.638249 7 Li pz + 54 -0.580971 4 H px 151 0.579505 8 H px + 46 0.534670 3 H pz 56 -0.533995 4 H pz + 8 -0.473551 1 Li py 96 0.472773 6 Li py + + Vector 146 Occ=0.000000D+00 E= 4.138713D+00 + MO Center= 2.5D-02, -5.9D-02, 4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.719887 1 Li pz 68 -0.719207 5 Li pz + 36 -0.602679 2 H pz 153 0.601851 8 H pz + 67 -0.528797 5 Li py 125 0.528651 7 Li py + 8 -0.465576 1 Li py 39 0.464940 2 H pz + 96 0.465440 6 Li py 156 -0.464311 8 H pz + + Vector 147 Occ=0.000000D+00 E= 4.213918D+00 + MO Center= 6.9D-06, 4.2D-07, -8.6D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.528574 2 H px 44 0.528606 3 H px + 54 -0.528564 4 H px 151 -0.528582 8 H px + 37 -0.444903 2 H px 47 -0.444931 3 H px + 57 0.444893 4 H px 154 0.444909 8 H px + 35 -0.339510 2 H py 45 0.339489 3 H py + + Vector 148 Occ=0.000000D+00 E= 4.213918D+00 + MO Center= -1.3D-05, -8.8D-06, -1.0D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.501192 2 H pz 46 -0.501186 3 H pz + 56 -0.501203 4 H pz 153 0.501188 8 H pz + 39 -0.421855 2 H pz 49 0.421850 3 H pz + 59 0.421865 4 H pz 156 -0.421852 8 H pz + 35 0.414346 2 H py 45 -0.414346 3 H py + + Vector 149 Occ=0.000000D+00 E= 4.219990D+00 + MO Center= 7.9D-01, 4.8D-01, 4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.956302 8 H s 6 1.388679 1 Li s + 52 -1.086113 4 H s 150 -0.859745 8 H s + 123 -0.770980 7 Li s 7 0.674533 1 Li px + 151 0.650022 8 H px 8 0.613124 1 Li py + 152 0.611971 8 H py 153 0.601958 8 H pz + + Vector 150 Occ=0.000000D+00 E= 4.219991D+00 + MO Center= 9.4D-02, -2.1D-01, -6.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.668754 4 H s 42 -1.378463 3 H s + 123 1.184532 7 Li s 94 -0.978483 6 Li s + 53 -0.733384 4 H s 32 -0.723870 2 H s + 126 -0.623611 7 Li pz 43 0.605815 3 H s + 56 -0.584359 4 H pz 97 0.571680 6 Li pz + + Vector 151 Occ=0.000000D+00 E= 4.219991D+00 + MO Center= -8.9D-01, -2.7D-01, 2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842431 2 H s 42 -1.373536 3 H s + 65 1.307811 5 Li s 94 -0.974971 6 Li s + 33 -0.809719 2 H s 66 -0.672649 5 Li px + 34 -0.635386 2 H px 43 0.603645 3 H s + 95 0.588828 6 Li px 35 -0.563600 2 H py + + Vector 152 Occ=0.000000D+00 E= 4.248317D+00 + MO Center= -2.0D-05, -2.0D-05, -1.2D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.191649 2 H s 43 1.191646 3 H s + 53 1.191646 4 H s 150 1.191626 8 H s + 32 -1.066518 2 H s 42 -1.066508 3 H s + 52 -1.066505 4 H s 149 -1.066466 8 H s + 6 1.012494 1 Li s 65 1.012446 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.485413D+00 + MO Center= -7.5D-01, -4.7D-01, -4.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.983014 1 Li s 14 -1.999360 1 Li s + 123 -1.586332 7 Li s 1 -1.401863 1 Li s + 2 1.364606 1 Li s 131 1.063052 7 Li s + 10 -0.923179 1 Li s 94 -0.749545 6 Li s + 118 0.745510 7 Li s 119 -0.725699 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.485414D+00 + MO Center= 7.6D-01, 4.4D-01, -3.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.913217 5 Li s 73 -1.951399 5 Li s + 94 -1.742344 6 Li s 60 -1.369096 5 Li s + 61 1.332714 5 Li s 102 1.167207 6 Li s + 69 -0.901547 5 Li s 123 -0.891127 7 Li s + 89 0.818832 6 Li s 90 -0.797074 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.485414D+00 + MO Center= -1.5D-02, 2.6D-02, 7.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.446576 7 Li s 94 2.387191 6 Li s + 131 1.639200 7 Li s 102 -1.599334 6 Li s + 118 1.149788 7 Li s 89 -1.121882 6 Li s + 119 -1.119235 7 Li s 90 1.092070 6 Li s + 127 0.757172 7 Li s 98 -0.738759 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.634071D+00 + MO Center= -7.5D-06, -5.7D-06, -3.2D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.873938 1 Li s 65 0.873898 5 Li s + 94 0.873911 6 Li s 123 0.873913 7 Li s + 1 -0.769907 1 Li s 60 -0.769895 5 Li s + 89 -0.769898 6 Li s 118 -0.769900 7 Li s + 2 0.699259 1 Li s 61 0.699245 5 Li s center of mass -------------- - x = -0.00000016 y = -0.00000016 z = -0.00000010 + x = -0.00000044 y = -0.00000035 z = -0.00000013 moments of inertia (a.u.) ------------------ - 213.919815486920 0.000035346161 0.000005713322 - 0.000035346161 213.919821462205 0.000006137997 - 0.000005713322 0.000006137997 213.919822788858 + 214.039590934938 -0.000088623355 -0.000128131239 + -0.000088623355 214.039551549429 -0.000196969767 + -0.000128131239 -0.000196969767 214.039541708376 Multipole analysis of the density --------------------------------- @@ -8938,20 +16424,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000000 0.000000 -0.000002 - 1 0 1 0 -0.000001 0.000000 0.000000 -0.000002 - 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000001 + 1 1 0 0 -0.000003 0.000001 0.000001 -0.000005 + 1 0 1 0 -0.000004 -0.000000 -0.000000 -0.000004 + 1 0 0 1 -0.000003 -0.000001 -0.000001 -0.000002 - 2 2 0 0 -16.931441 -36.126122 -36.126122 55.320804 - 2 1 1 0 0.000019 0.000018 0.000018 -0.000017 - 2 1 0 1 0.000003 0.000002 0.000002 -0.000001 - 2 0 2 0 -16.931443 -36.126122 -36.126122 55.320802 - 2 0 1 1 0.000004 0.000002 0.000002 -0.000001 - 2 0 0 2 -16.931442 -36.126122 -36.126122 55.320801 + 2 2 0 0 -16.946766 -36.071195 -36.071195 55.195624 + 2 1 1 0 0.000001 -0.000020 -0.000020 0.000041 + 2 1 0 1 -0.000001 -0.000030 -0.000030 0.000060 + 2 0 2 0 -16.946759 -36.071197 -36.071197 55.195636 + 2 0 1 1 -0.000015 -0.000053 -0.000053 0.000092 + 2 0 0 2 -16.946756 -36.071196 -36.071196 55.195637 Line search: - step= 1.00 grad=-3.9D-03 hess= 1.3D-03 energy= -30.253078 mode=downhill - new step= 1.51 predicted energy= -30.253411 + step= 1.00 grad=-9.2D-05 hess= 1.0D-05 energy= -30.253542 mode=restrict + new step= 4.00 predicted energy= -30.253668 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 4 @@ -8965,14 +16459,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96421198 -0.96421193 -0.96421200 - 2 h 1.0000 -1.08406262 -1.08406268 1.08406277 - 3 h 1.0000 -1.08406319 1.08406309 -1.08406307 - 4 h 1.0000 1.08406301 -1.08406334 -1.08406315 - 5 li 3.0000 0.96421175 0.96421168 -0.96421208 - 6 li 3.0000 0.96421203 -0.96421233 0.96421189 - 7 li 3.0000 -0.96421238 0.96421194 0.96421187 - 8 h 1.0000 1.08406331 1.08406348 1.08406366 + 1 li 3.0000 -0.95715960 -0.95716039 -0.95716053 + 2 h 1.0000 -1.07894886 -1.07894825 1.07894810 + 3 h 1.0000 -1.07894956 1.07894871 -1.07894859 + 4 h 1.0000 1.07894911 -1.07894977 -1.07894968 + 5 li 3.0000 0.95715766 0.95715803 -0.95715732 + 6 li 3.0000 0.95715773 -0.95715787 0.95715867 + 7 li 3.0000 -0.95715839 0.95715822 0.95715848 + 8 h 1.0000 1.07895184 1.07895124 1.07895074 Atomic Mass ----------- @@ -8981,13 +16475,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.5724155895 + Effective nuclear repulsion energy (a.u.) 22.7191937256 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000023160 -0.0000025494 -0.0000014854 + -0.0000099221 -0.0000077443 -0.0000028790 NWChem DFT Module @@ -9021,9 +16515,9 @@ 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 -------------- @@ -9048,7 +16542,7 @@ 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. @@ -9060,954 +16554,1636 @@ 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: 222.0 - Time prior to 1st pass: 222.0 + Time after variat. SCF: 28.5 + Time prior to 1st pass: 28.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000216631508 + Grid integrated density: 16.000213897703 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2533101808 -5.28D+01 1.77D-03 8.26D-04 225.2 - Grid integrated density: 16.000213539878 + d= 0,ls=0.0,diis 1 -30.2536609030 -5.30D+01 8.79D-04 2.22D-04 28.8 + Grid integrated density: 16.000212593949 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2533355795 -2.54D-05 9.77D-04 4.04D-04 228.4 - Grid integrated density: 16.000217564447 + d= 0,ls=0.0,diis 2 -30.2536409881 1.99D-05 8.96D-04 1.29D-04 29.1 + Grid integrated density: 16.000214526352 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2534602122 -1.25D-04 2.74D-04 7.07D-05 231.5 - Grid integrated density: 16.000216414194 + d= 0,ls=0.0,diis 3 -30.2537029058 -6.19D-05 2.63D-04 1.76D-05 29.4 + Grid integrated density: 16.000213967405 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2534858553 -2.56D-05 3.05D-05 6.43D-07 234.6 - Grid integrated density: 16.000216509013 + d= 0,ls=0.0,diis 4 -30.2536999545 2.95D-06 6.86D-05 3.07D-07 29.7 + Grid integrated density: 16.000214040969 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2534859110 -5.57D-08 6.85D-06 3.16D-08 237.8 + d= 0,ls=0.0,diis 5 -30.2537000104 -5.59D-08 2.66D-05 1.10D-08 30.0 + Grid integrated density: 16.000214026104 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 6 -30.2537000141 -3.70D-09 8.75D-06 1.33D-09 30.3 - Total DFT energy = -30.253485911012 - One electron energy = -86.723637359820 - Coulomb energy = 40.294643677569 - Exchange-Corr. energy = -6.396907818235 - Nuclear repulsion energy = 22.572415589473 + Total DFT energy = -30.253700014091 + One electron energy = -87.008855441665 + Coulomb energy = 40.436886174616 + Exchange-Corr. energy = -6.400924472592 + Nuclear repulsion energy = 22.719193725550 - Numeric. integr. density = 16.000216509013 + Numeric. integr. density = 16.000214026104 - Total iterative time = 15.8s + Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.617872D+00 - MO Center= 1.1D-05, 2.1D-06, -1.7D-05, r^2= 2.9D+00 + Vector 1 Occ=2.000000D+00 E=-1.617560D+00 + MO Center= -8.2D-05, -7.1D-05, -4.1D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.292400 1 Li s 60 0.292404 5 Li s - 89 0.292398 6 Li s 118 0.292395 7 Li s - 2 0.218621 1 Li s 61 0.218624 5 Li s - 90 0.218621 6 Li s 119 0.218619 7 Li s + 1 0.292372 1 Li s 60 0.292326 5 Li s + 89 0.292335 6 Li s 118 0.292338 7 Li s + 2 0.218562 1 Li s 61 0.218527 5 Li s + 90 0.218534 6 Li s 119 0.218537 7 Li s + 6 0.052495 1 Li s 65 0.052481 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.616985D+00 - MO Center= 8.2D-01, 4.7D-01, -5.0D-01, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-1.616597D+00 + MO Center= -6.9D-01, -6.4D-01, -5.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.495404 5 Li s 61 0.364260 5 Li s - 89 -0.269916 6 Li s 90 -0.198463 6 Li s - 73 0.150685 5 Li s + 1 0.506115 1 Li s 2 0.371830 1 Li s + 118 -0.197967 7 Li s 89 -0.177965 6 Li s + 14 0.160647 1 Li s 119 -0.145442 7 Li s + 60 -0.130249 5 Li s 90 -0.130747 6 Li s + 61 -0.095691 5 Li s 131 -0.062843 7 Li s - Vector 3 Occ=2.000000D+00 E=-1.616985D+00 - MO Center= 1.1D-01, -6.8D-01, 2.7D-01, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.616597D+00 + MO Center= -5.9D-02, 6.8D-02, 9.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.425404 6 Li s 1 -0.335895 1 Li s - 90 0.312790 6 Li s 2 -0.246976 1 Li s - 118 -0.196724 7 Li s + 118 -0.426977 7 Li s 89 0.399478 6 Li s + 119 -0.313690 7 Li s 90 0.293487 6 Li s + 131 -0.135697 7 Li s 102 0.126935 6 Li s + 127 -0.051216 7 Li s 98 0.047902 6 Li s + 60 0.042988 5 Li s 141 0.041788 7 Li dxx - Vector 4 Occ=2.000000D+00 E=-1.616985D+00 - MO Center= -9.3D-01, 2.1D-01, 2.3D-01, r^2= 2.0D+00 + Vector 4 Occ=2.000000D+00 E=-1.616597D+00 + MO Center= 7.5D-01, 5.8D-01, -3.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.457302 7 Li s 1 -0.360035 1 Li s - 119 0.336244 7 Li s 2 -0.264726 1 Li s + 60 0.489062 5 Li s 61 0.359303 5 Li s + 89 -0.258331 6 Li s 118 -0.191015 7 Li s + 90 -0.189790 6 Li s 73 0.155460 5 Li s + 119 -0.140334 7 Li s 102 -0.082138 6 Li s + 131 -0.060720 7 Li s 69 0.058660 5 Li s - Vector 5 Occ=2.000000D+00 E=-1.885298D-01 - MO Center= -9.0D-07, -8.2D-07, -3.6D-07, r^2= 3.9D+00 + Vector 5 Occ=2.000000D+00 E=-1.899341D-01 + MO Center= -2.5D-06, -1.9D-06, -8.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.157747 1 Li s 65 0.157746 5 Li s - 94 0.157744 6 Li s 123 0.157744 7 Li s + 6 0.161364 1 Li s 65 0.161343 5 Li s + 94 0.161344 6 Li s 123 0.161347 7 Li s + 32 0.123664 2 H s 42 0.123664 3 H s + 52 0.123664 4 H s 149 0.123660 8 H s + 31 0.119919 2 H s 41 0.119919 3 H s - Vector 6 Occ=2.000000D+00 E=-1.359080D-01 - MO Center= -9.0D-02, 7.4D-02, -9.3D-01, r^2= 4.2D+00 + Vector 6 Occ=2.000000D+00 E=-1.370597D-01 + MO Center= 4.6D-01, 5.4D-01, 7.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.276462 3 H s 52 -0.253322 4 H s - 98 0.229240 6 Li s 127 -0.210052 7 Li s - 41 0.199845 3 H s 51 -0.183118 4 H s + 10 0.370015 1 Li s 149 0.326209 8 H s + 148 0.231068 8 H s 14 0.213325 1 Li s + 69 -0.189521 5 Li s 32 -0.166978 2 H s + 147 0.147785 8 H s 6 -0.144734 1 Li s + 31 -0.118270 2 H s 98 -0.112521 6 Li s - Vector 7 Occ=2.000000D+00 E=-1.359080D-01 - MO Center= -3.8D-01, -6.1D-01, 1.5D-01, r^2= 4.5D+00 + Vector 7 Occ=2.000000D+00 E=-1.370596D-01 + MO Center= 4.6D-01, -7.0D-01, -6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.279038 2 H s 69 0.231607 5 Li s - 31 0.201697 2 H s 52 -0.197101 4 H s - 127 -0.163534 7 Li s + 127 0.371724 7 Li s 52 0.327441 4 H s + 51 0.231923 4 H s 131 0.219746 7 Li s + 69 -0.164073 5 Li s 50 0.148335 4 H s + 98 -0.147229 6 Li s 123 -0.145358 7 Li s + 32 -0.144488 2 H s 42 -0.129738 3 H s - Vector 8 Occ=2.000000D+00 E=-1.359079D-01 - MO Center= 4.7D-01, 5.4D-01, 7.9D-01, r^2= 3.9D+00 + Vector 8 Occ=2.000000D+00 E=-1.370596D-01 + MO Center= -9.3D-01, 1.5D-01, -1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.319897 8 H s 10 0.265676 1 Li s - 148 0.231225 8 H s 32 -0.165543 2 H s + 98 0.329123 6 Li s 42 0.290053 3 H s + 69 -0.282817 5 Li s 32 -0.249122 2 H s + 41 0.205446 3 H s 102 0.194285 6 Li s + 31 -0.176448 2 H s 73 -0.168005 5 Li s + 40 0.131400 3 H s 94 -0.128765 6 Li s - Vector 9 Occ=0.000000D+00 E=-4.037319D-02 - MO Center= 2.1D-05, 1.3D-05, 1.9D-04, r^2= 2.9D+01 + Vector 9 Occ=0.000000D+00 E=-5.209535D-02 + MO Center= -3.0D-04, 1.4D-04, -1.3D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.198039 6 Li s 131 0.197629 7 Li s - 73 0.189925 5 Li s 14 0.187457 1 Li s - 6 0.163433 1 Li s 65 0.163409 5 Li s - 94 0.163361 6 Li s 123 0.163362 7 Li s + 11 0.319586 1 Li px 12 0.319397 1 Li py + 13 0.319519 1 Li pz 70 -0.319547 5 Li px + 71 -0.319659 5 Li py 72 0.319667 5 Li pz + 99 -0.319263 6 Li px 100 0.319246 6 Li py + 101 -0.319249 6 Li pz 128 0.319610 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.185260D-02 - MO Center= 8.6D-02, -8.6D-02, 1.8D+00, r^2= 2.7D+01 + Vector 10 Occ=0.000000D+00 E=-4.490388D-02 + MO Center= -2.0D+00, 3.1D-01, 2.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.220797 6 Li s 131 -4.975185 7 Li s - 98 -1.519750 6 Li s 127 1.448111 7 Li s - 99 0.600364 6 Li px 100 -0.600798 6 Li py - 128 0.579678 7 Li px 129 -0.580099 7 Li py - 103 -0.492225 6 Li px 104 0.492817 6 Li py + 127 3.917303 7 Li s 10 -3.377123 1 Li s + 131 -3.141257 7 Li s 14 2.669414 1 Li s + 130 -1.248165 7 Li pz 129 -1.221782 7 Li py + 13 -1.121927 1 Li pz 12 -1.095516 1 Li py + 128 0.961960 7 Li px 11 -0.741059 1 Li px - Vector 11 Occ=0.000000D+00 E=-3.185224D-02 - MO Center= 2.6D-01, 4.3D-01, -3.3D-02, r^2= 3.0D+01 + Vector 11 Occ=0.000000D+00 E=-4.490329D-02 + MO Center= 1.5D-01, 4.9D-01, -1.1D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.281103 5 Li s 131 -3.745153 7 Li s - 102 -3.398473 6 Li s 14 2.862600 1 Li s - 69 -1.245880 5 Li s 127 1.089367 7 Li s - 98 0.988584 6 Li s 10 -0.831425 1 Li s - 72 -0.586124 5 Li pz 130 -0.540958 7 Li pz + 69 3.531547 5 Li s 10 -2.878511 1 Li s + 73 -2.828446 5 Li s 14 2.296512 1 Li s + 127 -2.052334 7 Li s 131 1.649269 7 Li s + 98 1.398407 6 Li s 70 -1.257596 5 Li px + 102 -1.117401 6 Li s 11 -1.105062 1 Li px - Vector 12 Occ=0.000000D+00 E=-3.185186D-02 - MO Center= -3.5D-01, -3.5D-01, -1.8D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.490252D-02 + MO Center= 1.9D+00, -8.0D-01, 8.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.561703 1 Li s 73 -4.554517 5 Li s - 10 -1.615827 1 Li s 69 1.323358 5 Li s - 11 -0.626240 1 Li px 12 -0.627354 1 Li py - 70 -0.541764 5 Li px 71 -0.542882 5 Li py - 131 -0.521244 7 Li s 15 0.510705 1 Li px + 98 4.266088 6 Li s 102 -3.439759 6 Li s + 69 -2.743797 5 Li s 73 2.215525 5 Li s + 100 1.306730 6 Li py 101 -1.301249 6 Li pz + 99 -1.129871 6 Li px 71 0.951201 5 Li py + 72 -0.945908 5 Li pz 127 -0.792712 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.337501D-02 - MO Center= 5.3D-04, 1.1D-04, 1.5D-03, r^2= 4.2D+01 + Vector 13 Occ=0.000000D+00 E=-2.284379D-02 + MO Center= 1.2D+00, 9.3D-01, 1.1D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.574949 1 Li px 74 -0.575934 5 Li px - 103 -0.574675 6 Li px 132 0.572758 7 Li px - 11 0.292794 1 Li px 70 -0.293141 5 Li px - 99 -0.293091 6 Li px 128 0.292600 7 Li px - 133 0.290989 7 Li py 16 -0.288710 1 Li py + 10 1.751824 1 Li s 14 -1.668839 1 Li s + 150 -1.567623 8 H s 100 0.690022 6 Li py + 127 -0.681834 7 Li s 72 0.670109 5 Li pz + 128 0.666866 7 Li px 69 -0.653825 5 Li s + 73 0.637300 5 Li s 53 0.608009 4 H s - Vector 14 Occ=0.000000D+00 E=-1.337501D-02 - MO Center= -2.1D-05, 2.4D-04, 5.0D-03, r^2= 4.2D+01 + Vector 14 Occ=0.000000D+00 E=-2.284296D-02 + MO Center= -6.6D-01, -1.4D+00, 4.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.503228 6 Li pz 134 0.502768 7 Li pz - 16 0.497496 1 Li py 75 -0.497826 5 Li py - 17 -0.494814 1 Li pz 76 -0.494819 5 Li pz - 104 0.494495 6 Li py 133 -0.495350 7 Li py - 101 0.255600 6 Li pz 130 0.255545 7 Li pz + 69 1.625292 5 Li s 33 -1.444626 2 H s + 73 -1.404485 5 Li s 127 -1.116996 7 Li s + 53 0.993625 4 H s 131 0.977213 7 Li s + 13 0.670520 1 Li pz 99 -0.622408 6 Li px + 129 -0.574984 7 Li py 75 0.562677 5 Li py - Vector 15 Occ=0.000000D+00 E=-1.266691D-02 - MO Center= 6.5D-01, 6.4D-01, 1.9D+00, r^2= 4.4D+01 + Vector 15 Occ=0.000000D+00 E=-2.284263D-02 + MO Center= -5.0D-01, 4.6D-01, -1.6D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.723574 1 Li s 73 -3.333877 5 Li s - 10 1.603923 1 Li s 69 -1.130521 5 Li s - 131 -0.716220 7 Li s 150 -0.685564 8 H s - 102 -0.673344 6 Li s 104 0.599728 6 Li py - 132 0.596694 7 Li px 133 0.506132 7 Li py + 98 1.627733 6 Li s 102 -1.464100 6 Li s + 43 -1.450878 3 H s 127 -1.195282 7 Li s + 53 1.062747 4 H s 131 1.039948 7 Li s + 12 0.656815 1 Li py 70 -0.648483 5 Li px + 105 0.585775 6 Li pz 130 -0.570693 7 Li pz - Vector 16 Occ=0.000000D+00 E=-1.266600D-02 - MO Center= -5.2D-01, -7.6D-01, 1.0D-01, r^2= 4.7D+01 + Vector 16 Occ=0.000000D+00 E=-2.206851D-02 + MO Center= 4.5D-04, 5.9D-05, 8.5D-05, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.765418 5 Li s 131 -2.978437 7 Li s - 102 -2.614565 6 Li s 14 1.827880 1 Li s - 69 1.295437 5 Li s 127 -1.023692 7 Li s - 98 -0.898345 6 Li s 17 0.648266 1 Li pz - 10 0.628493 1 Li s 105 0.592175 6 Li pz + 17 0.538659 1 Li pz 76 0.537415 5 Li pz + 105 -0.535951 6 Li pz 134 -0.536373 7 Li pz + 13 0.354125 1 Li pz 72 0.354374 5 Li pz + 101 -0.353638 6 Li pz 130 -0.353912 7 Li pz + 103 0.338989 6 Li px 15 -0.336712 1 Li px - Vector 17 Occ=0.000000D+00 E=-1.266526D-02 - MO Center= -1.3D-01, 1.2D-01, -2.0D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-2.206799D-02 + MO Center= 2.3D-03, 5.3D-03, -2.0D-05, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.137864 6 Li s 131 -3.883750 7 Li s - 98 1.438731 6 Li s 127 -1.350515 7 Li s - 43 -0.618820 3 H s 53 0.580987 4 H s - 16 0.571275 1 Li py 74 -0.568508 5 Li px - 75 0.553368 5 Li py 15 -0.550052 1 Li px + 16 0.507226 1 Li py 104 0.506871 6 Li py + 75 -0.504135 5 Li py 133 -0.500774 7 Li py + 132 -0.429204 7 Li px 15 -0.424802 1 Li px + 74 0.424276 5 Li px 103 0.423536 6 Li px + 12 0.332497 1 Li py 71 -0.333408 5 Li py - Vector 18 Occ=0.000000D+00 E= 3.082831D-04 - MO Center= 9.0D-05, 6.9D-05, 1.0D-03, r^2= 5.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.650740D-03 + MO Center= -9.0D-04, -1.1D-03, -4.0D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.512121 1 Li s 73 0.509439 5 Li s - 102 0.496145 6 Li s 131 0.496655 7 Li s - 33 -0.382573 2 H s 43 -0.382623 3 H s - 53 -0.382624 4 H s 150 -0.382588 8 H s - 11 0.352422 1 Li px 12 0.352415 1 Li py + 33 1.592648 2 H s 43 1.592713 3 H s + 53 1.592719 4 H s 150 1.592344 8 H s + 11 -0.955032 1 Li px 12 -0.954011 1 Li py + 13 -0.955073 1 Li pz 70 0.954216 5 Li px + 71 0.954255 5 Li py 72 -0.954592 5 Li pz - Vector 19 Occ=0.000000D+00 E= 7.050464D-03 - MO Center= -4.4D-03, -4.2D-02, 3.6D+00, r^2= 6.6D+01 + Vector 19 Occ=0.000000D+00 E=-2.103247D-03 + MO Center= -3.1D-01, -3.5D-01, 3.0D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.664218 6 Li s 131 -29.517927 7 Li s - 104 4.311018 6 Li py 132 -4.293090 7 Li px - 103 -4.215751 6 Li px 133 4.202649 7 Li py - 105 -2.928539 6 Li pz 134 2.903230 7 Li pz - 75 0.937526 5 Li py 74 -0.914427 5 Li px + 16 -3.684845 1 Li py 104 3.603574 6 Li py + 15 3.580841 1 Li px 105 3.552597 6 Li pz + 134 -3.508004 7 Li pz 132 -3.427997 7 Li px + 12 -1.424784 1 Li py 100 1.405697 6 Li py + 11 1.370238 1 Li px 101 1.358182 6 Li pz - Vector 20 Occ=0.000000D+00 E= 7.055360D-03 - MO Center= 4.9D-01, 5.3D-01, -4.9D-02, r^2= 7.8D+01 + Vector 20 Occ=0.000000D+00 E=-2.102290D-03 + MO Center= -1.3D-02, 3.5D-03, -4.9D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.793702 5 Li s 131 -20.874620 7 Li s - 102 -20.657165 6 Li s 14 17.739925 1 Li s - 76 3.988044 5 Li pz 105 3.601600 6 Li pz - 134 3.604937 7 Li pz 17 3.224260 1 Li pz - 74 -2.603962 5 Li px 75 -2.607182 5 Li py + 17 4.374425 1 Li pz 76 -4.294543 5 Li pz + 15 -2.340049 1 Li px 74 -2.307744 5 Li px + 132 2.250411 7 Li px 103 2.218215 6 Li px + 75 -2.174795 5 Li py 133 2.154637 7 Li py + 16 -2.064148 1 Li py 104 2.044017 6 Li py - Vector 21 Occ=0.000000D+00 E= 7.058946D-03 - MO Center= -5.3D-01, -5.2D-01, -3.7D+00, r^2= 6.4D+01 + Vector 21 Occ=0.000000D+00 E=-2.101681D-03 + MO Center= 3.2D-01, 3.3D-01, 1.8D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.464491 1 Li s 73 -27.152180 5 Li s - 15 4.225978 1 Li px 16 4.213466 1 Li py - 74 3.755781 5 Li px 75 3.764040 5 Li py - 17 3.723529 1 Li pz 76 -2.974075 5 Li pz - 102 -2.172781 6 Li s 131 -2.138789 7 Li s + 133 3.873209 7 Li py 75 -3.804497 5 Li py + 103 -3.785467 6 Li px 74 3.716846 5 Li px + 105 2.621256 6 Li pz 134 -2.590355 7 Li pz + 129 1.486037 7 Li py 71 -1.470050 5 Li py + 99 -1.453848 6 Li px 70 1.439515 5 Li px - Vector 22 Occ=0.000000D+00 E= 7.457906D-03 - MO Center= 3.1D-01, 3.0D-01, 2.3D-01, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E= 3.189681D-03 + MO Center= -2.0D-02, -7.7D-03, -6.6D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 4.853791 5 Li px 75 -4.849824 5 Li py - 103 -4.806472 6 Li px 133 4.807513 7 Li py - 105 3.622807 6 Li pz 134 -3.626558 7 Li pz - 132 1.296890 7 Li px 104 -1.290274 6 Li py - 15 -1.249553 1 Li px 16 1.247935 1 Li py + 33 2.428535 2 H s 43 2.428688 3 H s + 53 2.427149 4 H s 150 2.425215 8 H s + 15 -1.191398 1 Li px 17 -1.188012 1 Li pz + 132 -1.188305 7 Li px 133 1.185945 7 Li py + 16 -1.178813 1 Li py 75 1.177958 5 Li py - Vector 23 Occ=0.000000D+00 E= 7.458174D-03 - MO Center= -2.8D-01, -2.9D-01, 3.9D-01, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E= 4.649553D-03 + MO Center= -2.0D+00, -2.6D+00, -2.0D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -4.722200 1 Li py 15 4.692612 1 Li px - 104 4.618431 6 Li py 132 -4.594193 7 Li px - 105 4.381353 6 Li pz 134 -4.385801 7 Li pz - 100 0.894686 6 Li py 128 -0.890778 7 Li px - 11 0.861797 1 Li px 12 -0.864138 1 Li py + 14 27.370255 1 Li s 102 -12.366082 6 Li s + 73 -7.600495 5 Li s 131 -7.405436 7 Li s + 15 3.703089 1 Li px 17 3.698217 1 Li pz + 16 3.544409 1 Li py 103 2.043038 6 Li px + 105 2.031268 6 Li pz 74 1.504471 5 Li px - Vector 24 Occ=0.000000D+00 E= 7.458489D-03 - MO Center= 1.4D-02, 1.7D-02, -3.6D-01, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E= 4.663146D-03 + MO Center= 2.3D+00, -7.3D-01, 1.7D+00, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.540199 1 Li pz 76 -5.517128 5 Li pz - 15 -2.907845 1 Li px 74 -2.908541 5 Li px - 75 -2.906413 5 Li py 16 -2.872584 1 Li py - 103 2.799650 6 Li px 132 2.799147 7 Li px - 133 2.798180 7 Li py 104 2.764551 6 Li py + 102 24.294800 6 Li s 73 -15.514975 5 Li s + 131 -12.309592 7 Li s 104 3.639871 6 Li py + 14 3.530030 1 Li s 105 -3.109911 6 Li pz + 103 -3.001420 6 Li px 75 2.647892 5 Li py + 133 2.295474 7 Li py 76 -2.125717 5 Li pz - Vector 25 Occ=0.000000D+00 E= 1.209286D-02 - MO Center= -2.5D-03, -1.8D-03, -1.3D-02, r^2= 6.9D+01 + Vector 25 Occ=0.000000D+00 E= 4.667027D-03 + MO Center= -2.7D-01, 3.4D+00, 2.8D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.638242 2 H s 43 1.638601 3 H s - 53 1.638577 4 H s 150 1.638149 8 H s - 17 -1.338878 1 Li pz 15 -1.321392 1 Li px - 16 -1.320161 1 Li py 76 -1.326496 5 Li pz - 74 1.299386 5 Li px 75 1.300626 5 Li py + 131 -23.139364 7 Li s 73 21.449160 5 Li s + 132 -3.348171 7 Li px 134 3.298391 7 Li pz + 74 -3.151494 5 Li px 76 3.112251 5 Li pz + 133 2.636200 7 Li py 75 -2.335785 5 Li py + 102 1.508194 6 Li s 103 -0.929444 6 Li px - Vector 26 Occ=0.000000D+00 E= 1.812400D-02 - MO Center= 6.1D-04, 3.4D-04, 2.4D-04, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.358251D-02 + MO Center= -3.8D-01, -3.8D-01, 1.6D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.909024 5 Li px 15 0.901496 1 Li px - 103 -0.904099 6 Li px 132 0.887962 7 Li px - 133 0.655425 7 Li py 75 0.641182 5 Li py - 104 -0.640574 6 Li py 16 -0.637011 1 Li py - 128 -0.468408 7 Li px 11 -0.465613 1 Li px + 73 105.004347 5 Li s 14 -83.495494 1 Li s + 74 -11.491240 5 Li px 75 -11.473457 5 Li py + 131 -10.961976 7 Li s 102 -10.547603 6 Li s + 15 -9.993304 1 Li px 16 -9.972504 1 Li py + 69 8.299787 5 Li s 76 8.263419 5 Li pz - Vector 27 Occ=0.000000D+00 E= 1.812401D-02 - MO Center= -4.1D-05, 8.0D-05, 3.8D-03, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E= 1.363210D-02 + MO Center= 5.1D-01, 2.4D-01, 3.9D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.927810 6 Li pz 134 -0.925976 7 Li pz - 17 0.856153 1 Li pz 76 0.856267 5 Li pz - 16 -0.683822 1 Li py 75 0.684659 5 Li py - 104 -0.651109 6 Li py 133 0.654062 7 Li py - 13 -0.465546 1 Li pz 72 -0.465454 5 Li pz + 14 81.437439 1 Li s 131 -71.978646 7 Li s + 102 -60.730564 6 Li s 73 51.271631 5 Li s + 17 11.541641 1 Li pz 134 10.880156 7 Li pz + 105 10.095135 6 Li pz 76 9.431005 5 Li pz + 16 6.584003 1 Li py 10 6.474040 1 Li s - Vector 28 Occ=0.000000D+00 E= 1.921812D-02 - MO Center= 1.3D+00, 5.2D-01, 4.2D-01, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E= 1.367785D-02 + MO Center= -1.4D-01, 1.4D-01, -1.7D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 109.278266 1 Li s 131 -76.837941 7 Li s - 102 -25.506865 6 Li s 17 12.299547 1 Li pz - 16 11.496892 1 Li py 134 9.997285 7 Li pz - 15 9.230726 1 Li px 133 9.172245 7 Li py - 73 -6.938341 5 Li s 105 6.319213 6 Li pz + 102 98.757735 6 Li s 131 -90.915361 7 Li s + 103 -11.101166 6 Li px 104 11.035978 6 Li py + 132 -10.548334 7 Li px 133 10.493716 7 Li py + 98 7.755063 6 Li s 105 -7.226271 6 Li pz + 127 -7.157334 7 Li s 134 5.984434 7 Li pz - Vector 29 Occ=0.000000D+00 E= 1.922055D-02 - MO Center= -2.5D-01, 3.9D-01, -1.3D+00, r^2= 8.1D+01 + Vector 29 Occ=0.000000D+00 E= 1.671280D-02 + MO Center= -9.8D-05, -5.3D-04, -1.4D-04, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 103.927575 6 Li s 131 -81.076017 7 Li s - 14 -32.256873 1 Li s 103 -12.402337 6 Li px - 132 -10.761030 7 Li px 104 10.568129 6 Li py - 73 9.406735 5 Li s 133 8.938673 7 Li py - 105 -8.447548 6 Li pz 15 -7.303548 1 Li px + 17 0.927128 1 Li pz 76 0.923430 5 Li pz + 105 -0.926847 6 Li pz 134 -0.926234 7 Li pz + 15 -0.589068 1 Li px 74 0.590730 5 Li px + 103 0.590584 6 Li px 132 -0.588115 7 Li px + 13 -0.498755 1 Li pz 72 -0.496734 5 Li pz - Vector 30 Occ=0.000000D+00 E= 1.922884D-02 - MO Center= -1.1D+00, -9.2D-01, 8.3D-01, r^2= 8.0D+01 + Vector 30 Occ=0.000000D+00 E= 1.671414D-02 + MO Center= -9.1D-04, 1.6D-03, -6.5D-04, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 117.295239 5 Li s 102 -49.275164 6 Li s - 131 -37.488634 7 Li s 14 -30.533933 1 Li s - 76 12.181005 5 Li pz 75 -11.895699 5 Li py - 74 -11.377567 5 Li px 105 7.336806 6 Li pz - 104 -7.023585 6 Li py 134 6.493601 7 Li pz + 133 -0.891987 7 Li py 75 -0.882134 5 Li py + 104 0.865255 6 Li py 16 0.860697 1 Li py + 15 -0.736467 1 Li px 103 0.732461 6 Li px + 74 0.728665 5 Li px 132 -0.717386 7 Li px + 12 -0.474371 1 Li py 71 0.469482 5 Li py - Vector 31 Occ=0.000000D+00 E= 3.760321D-02 - MO Center= -4.1D-01, -4.0D-01, -7.8D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.136803D-02 + MO Center= -3.5D-03, 1.1D-02, -6.2D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 100.655463 1 Li s 73 -58.088615 5 Li s - 131 -22.384472 7 Li s 102 -20.182665 6 Li s - 16 11.615752 1 Li py 15 11.545471 1 Li px - 10 10.367001 1 Li s 17 10.406562 1 Li pz - 75 7.820195 5 Li py 74 7.747166 5 Li px + 14 91.993596 1 Li s 73 -70.927812 5 Li s + 10 18.821620 1 Li s 69 -13.999185 5 Li s + 131 -12.181399 7 Li s 15 10.696998 1 Li px + 16 10.749757 1 Li py 75 8.933650 5 Li py + 102 -8.881043 6 Li s 74 8.831850 5 Li px - Vector 32 Occ=0.000000D+00 E= 3.762799D-02 - MO Center= 3.0D-01, 5.1D-01, -1.0D-01, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E= 3.142948D-02 + MO Center= 4.3D-02, 1.1D-01, 3.7D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 86.017760 5 Li s 131 -63.517325 7 Li s - 102 -48.289571 6 Li s 14 25.788814 1 Li s - 76 11.367878 5 Li pz 134 9.345417 7 Li pz - 74 -8.906703 5 Li px 69 8.839551 5 Li s - 75 -8.408413 5 Li py 105 7.993758 6 Li pz + 131 -74.873679 7 Li s 73 72.519334 5 Li s + 14 40.530520 1 Li s 102 -38.174224 6 Li s + 127 -14.928168 7 Li s 69 14.185310 5 Li s + 134 10.214637 7 Li pz 76 9.918956 5 Li pz + 10 8.337274 1 Li s 132 -7.628574 7 Li px - Vector 33 Occ=0.000000D+00 E= 3.764317D-02 - MO Center= 1.1D-01, -1.1D-01, 8.6D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.149255D-02 + MO Center= 8.4D-02, -3.6D-03, 1.5D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 89.907180 6 Li s 131 -79.278081 7 Li s - 104 10.883083 6 Li py 103 -10.758850 6 Li px - 133 9.921589 7 Li py 132 -9.822908 7 Li px - 98 9.207031 6 Li s 105 -8.343565 6 Li pz - 127 -8.118873 7 Li s 73 -6.991995 5 Li s + 102 94.900936 6 Li s 131 -68.585689 7 Li s + 98 18.720593 6 Li s 73 -15.117925 5 Li s + 127 -13.678791 7 Li s 14 -11.197348 1 Li s + 103 -10.957673 6 Li px 104 10.925215 6 Li py + 105 -9.259011 6 Li pz 133 8.774108 7 Li py - Vector 34 Occ=0.000000D+00 E= 4.196251D-02 - MO Center= 2.1D-01, 2.0D-01, 4.5D-01, r^2= 6.1D+01 + Vector 34 Occ=0.000000D+00 E= 3.273256D-02 + MO Center= -5.4D-02, -5.3D-02, -1.2D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.268948 6 Li pz 134 -6.273209 7 Li pz - 74 4.637384 5 Li px 75 -4.604726 5 Li py - 103 -4.568245 6 Li px 133 4.537789 7 Li py - 101 -2.868282 6 Li pz 130 2.869605 7 Li pz - 70 -2.107112 5 Li px 71 2.091916 5 Li py + 33 -3.064824 2 H s 43 -3.039005 3 H s + 53 -3.037301 4 H s 150 -2.976794 8 H s + 10 2.872723 1 Li s 98 2.813232 6 Li s + 127 2.815476 7 Li s 69 2.629480 5 Li s + 11 1.357970 1 Li px 12 1.356265 1 Li py - Vector 35 Occ=0.000000D+00 E= 4.196289D-02 - MO Center= -1.8D-01, -2.2D-01, 5.3D-02, r^2= 6.1D+01 + Vector 35 Occ=0.000000D+00 E= 3.298238D-02 + MO Center= 1.4D+00, -8.0D-01, 1.1D+00, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.566346 1 Li py 104 5.514698 6 Li py - 15 5.370724 1 Li px 132 -5.328473 7 Li px - 103 3.481079 6 Li px 74 -3.438790 5 Li px - 133 -3.295861 7 Li py 75 3.244187 5 Li py - 12 2.535287 1 Li py 100 -2.507181 6 Li py + 102 41.245422 6 Li s 73 -20.203846 5 Li s + 98 -17.382254 6 Li s 131 -15.591924 7 Li s + 69 8.990256 5 Li s 127 6.539147 7 Li s + 14 -5.448344 1 Li s 104 5.168980 6 Li py + 105 -4.823893 6 Li pz 103 -4.649895 6 Li px - Vector 36 Occ=0.000000D+00 E= 4.196336D-02 - MO Center= -1.8D-02, 2.2D-02, -4.7D-01, r^2= 6.1D+01 + Vector 36 Occ=0.000000D+00 E= 3.298849D-02 + MO Center= -1.2D-02, 1.8D+00, 3.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.539668 1 Li pz 76 -6.521909 5 Li pz - 15 -3.494236 1 Li px 75 -3.470732 5 Li py - 132 3.413971 7 Li px 133 3.392760 7 Li py - 74 -3.239845 5 Li px 16 -3.196218 1 Li py - 103 3.159906 6 Li px 104 3.117917 6 Li py + 131 -35.188499 7 Li s 73 33.601562 5 Li s + 69 -14.538274 5 Li s 127 14.559542 7 Li s + 132 -4.649523 7 Li px 74 -4.544920 5 Li px + 102 4.467185 6 Li s 134 4.429696 7 Li pz + 76 4.268171 5 Li pz 70 3.390237 5 Li px - Vector 37 Occ=0.000000D+00 E= 4.266056D-02 - MO Center= 2.4D-02, -2.4D-02, 8.2D-01, r^2= 3.3D+01 + Vector 37 Occ=0.000000D+00 E= 3.299996D-02 + MO Center= -1.4D+00, -9.9D-01, -1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 19.630031 6 Li s 127 -19.049225 7 Li s - 102 10.331742 6 Li s 131 -10.022073 7 Li s - 100 4.825253 6 Li py 99 -4.794468 6 Li px - 128 -4.703620 7 Li px 129 4.697434 7 Li py - 101 -3.715421 6 Li pz 130 3.540729 7 Li pz + 14 44.651454 1 Li s 131 -20.123366 7 Li s + 10 -17.188779 1 Li s 73 -14.684410 5 Li s + 102 -9.835009 6 Li s 127 7.687589 7 Li s + 69 5.769348 5 Li s 16 5.410570 1 Li py + 17 5.259452 1 Li pz 15 5.087403 1 Li px - Vector 38 Occ=0.000000D+00 E= 4.266201D-02 - MO Center= 4.0D-01, 4.5D-01, -1.4D-01, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.559804D-02 + MO Center= -3.6D-02, -1.0D-01, 3.8D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 20.201641 5 Li s 127 -12.974133 7 Li s - 98 -12.134584 6 Li s 73 10.532109 5 Li s - 131 -6.786078 7 Li s 102 -6.353221 6 Li s - 72 5.244896 5 Li pz 10 4.933264 1 Li s - 70 -4.265587 5 Li px 71 -4.220360 5 Li py + 134 -7.294725 7 Li pz 105 7.140919 6 Li pz + 104 5.384456 6 Li py 16 -5.283164 1 Li py + 133 4.254970 7 Li py 75 -4.153638 5 Li py + 132 -3.175311 7 Li px 15 2.994185 1 Li px + 101 -2.840823 6 Li pz 130 2.783195 7 Li pz - Vector 39 Occ=0.000000D+00 E= 4.266495D-02 - MO Center= -4.2D-01, -4.2D-01, -7.0D-01, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.559901D-02 + MO Center= 3.5D-01, -1.8D-01, -3.0D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 23.161965 1 Li s 69 -12.362286 5 Li s - 14 12.029630 1 Li s 73 -6.420140 5 Li s - 127 -5.461387 7 Li s 11 5.360487 1 Li px - 12 5.365735 1 Li py 98 -5.333700 6 Li s - 13 5.011301 1 Li pz 70 3.315207 5 Li px + 103 6.833104 6 Li px 74 -6.770737 5 Li px + 76 -6.433656 5 Li pz 17 6.261889 1 Li pz + 104 4.763658 6 Li py 16 -4.625634 1 Li py + 70 2.673503 5 Li px 99 -2.647503 6 Li px + 13 -2.437220 1 Li pz 72 2.360339 5 Li pz - Vector 40 Occ=0.000000D+00 E= 4.306930D-02 - MO Center= -1.4D-03, -2.5D-03, 8.7D-03, r^2= 4.2D+01 + Vector 40 Occ=0.000000D+00 E= 3.560179D-02 + MO Center= -3.5D-01, 2.1D-01, -1.3D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.145954 2 H s 43 3.137539 3 H s - 53 3.138347 4 H s 150 3.142432 8 H s - 98 -2.661371 6 Li s 127 -2.653687 7 Li s - 10 -2.583661 1 Li s 69 -2.566968 5 Li s - 99 1.514719 6 Li px 100 -1.515597 6 Li py + 132 -7.073631 7 Li px 15 6.658843 1 Li px + 75 6.294395 5 Li py 133 -6.126456 7 Li py + 76 3.889958 5 Li pz 17 -3.780838 1 Li pz + 104 3.191654 6 Li py 16 -3.023555 1 Li py + 74 -2.779894 5 Li px 11 -2.657616 1 Li px - Vector 41 Occ=0.000000D+00 E= 7.319900D-02 - MO Center= -2.7D-05, -1.9D-05, 4.4D-05, r^2= 2.9D+01 + Vector 41 Occ=0.000000D+00 E= 6.695269D-02 + MO Center= 2.9D-04, 3.0D-04, 3.4D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.882092 1 Li px 70 -0.882095 5 Li px - 99 -0.882200 6 Li px 128 0.882153 7 Li px - 12 -0.703066 1 Li py 71 0.703076 5 Li py - 100 -0.703124 6 Li py 129 0.703173 7 Li py - 15 -0.607759 1 Li px 74 0.607729 5 Li px + 13 0.898935 1 Li pz 72 0.899811 5 Li pz + 101 -0.899004 6 Li pz 130 -0.899070 7 Li pz + 17 -0.664314 1 Li pz 76 -0.664522 5 Li pz + 105 0.664401 6 Li pz 134 0.665185 7 Li pz + 9 -0.593954 1 Li pz 68 -0.593679 5 Li pz - Vector 42 Occ=0.000000D+00 E= 7.319901D-02 - MO Center= 1.6D-06, -2.6D-06, -1.6D-04, r^2= 2.9D+01 + Vector 42 Occ=0.000000D+00 E= 6.695331D-02 + MO Center= 2.6D-04, 5.9D-04, 1.1D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.915238 1 Li pz 72 0.915271 5 Li pz - 101 -0.915234 6 Li pz 130 -0.915223 7 Li pz - 17 -0.630912 1 Li pz 76 -0.630910 5 Li pz - 105 0.630394 6 Li pz 134 0.630398 7 Li pz - 12 -0.612657 1 Li py 71 0.612634 5 Li py + 12 0.845506 1 Li py 71 -0.845565 5 Li py + 100 0.845776 6 Li py 129 -0.845228 7 Li py + 11 -0.711676 1 Li px 70 0.712145 5 Li px + 99 0.711766 6 Li px 128 -0.712264 7 Li px + 16 -0.623924 1 Li py 75 0.625261 5 Li py - Vector 43 Occ=0.000000D+00 E= 8.502989D-02 - MO Center= -1.9D-02, -1.8D-02, -5.1D-02, r^2= 2.9D+01 + Vector 43 Occ=0.000000D+00 E= 7.861711D-02 + MO Center= -1.8D-01, -2.3D-01, 1.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 62.916920 1 Li s 73 -41.651927 5 Li s - 131 -11.000166 7 Li s 102 -10.263866 6 Li s - 15 6.666226 1 Li px 16 6.696179 1 Li py - 150 -5.846402 8 H s 17 5.425129 1 Li pz - 75 5.150830 5 Li py 74 5.121270 5 Li px + 73 65.654946 5 Li s 131 -31.993650 7 Li s + 102 -22.030724 6 Li s 14 -11.630385 1 Li s + 76 6.933439 5 Li pz 33 -6.560954 2 H s + 74 -6.509168 5 Li px 75 -6.106529 5 Li py + 134 4.488757 7 Li pz 132 -4.076079 7 Li px - Vector 44 Occ=0.000000D+00 E= 8.505057D-02 - MO Center= 1.5D-02, 2.4D-02, 2.0D-03, r^2= 2.9D+01 + Vector 44 Occ=0.000000D+00 E= 7.864323D-02 + MO Center= 1.7D-02, -1.3D-02, -2.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 52.029965 5 Li s 131 -39.944430 7 Li s - 102 -34.005790 6 Li s 14 21.922013 1 Li s - 76 6.760035 5 Li pz 134 5.883950 7 Li pz - 105 5.451569 6 Li pz 33 -4.846672 2 H s - 17 4.575416 1 Li pz 74 -4.508832 5 Li px + 131 -54.773177 7 Li s 102 53.447574 6 Li s + 14 8.597744 1 Li s 73 -7.272714 5 Li s + 133 6.457600 7 Li py 104 6.373073 6 Li py + 132 -5.832580 7 Li px 103 -5.727447 6 Li px + 53 5.493539 4 H s 43 -5.267886 3 H s - Vector 45 Occ=0.000000D+00 E= 8.506659D-02 - MO Center= 4.7D-03, -5.1D-03, 5.7D-02, r^2= 2.9D+01 + Vector 45 Occ=0.000000D+00 E= 7.866659D-02 + MO Center= 1.8D-01, 2.4D-01, 1.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 56.581291 6 Li s 131 -52.396396 7 Li s - 104 6.324450 6 Li py 103 -6.288606 6 Li px - 133 6.021971 7 Li py 132 -5.982672 7 Li px - 43 -5.217227 3 H s 53 4.838381 4 H s - 105 -4.285575 6 Li pz 134 3.644057 7 Li pz + 14 65.307566 1 Li s 102 -33.892352 6 Li s + 131 -21.325987 7 Li s 73 -10.088420 5 Li s + 17 6.952092 1 Li pz 150 -6.560867 8 H s + 15 6.497527 1 Li px 16 5.999566 1 Li py + 105 4.672028 6 Li pz 103 4.224318 6 Li px - Vector 46 Occ=0.000000D+00 E= 8.792187D-02 - MO Center= -1.3D-03, -9.5D-04, -6.8D-03, r^2= 2.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.005738D-02 + MO Center= -8.5D-03, 5.0D-03, -9.3D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 12.017546 2 H s 43 12.039512 3 H s - 53 12.038204 4 H s 150 12.009223 8 H s - 10 -8.823016 1 Li s 69 -8.830308 5 Li s - 98 -8.842175 6 Li s 127 -8.841503 7 Li s - 11 -2.709441 1 Li px 12 -2.709802 1 Li py + 33 12.795705 2 H s 43 12.838279 3 H s + 53 12.798113 4 H s 150 12.785986 8 H s + 10 -9.868774 1 Li s 69 -9.861804 5 Li s + 98 -9.877026 6 Li s 127 -9.862201 7 Li s + 99 2.824301 6 Li px 101 2.824885 6 Li pz - Vector 47 Occ=0.000000D+00 E= 1.016910D-01 - MO Center= -6.0D-03, -5.9D-03, -6.6D-02, r^2= 3.0D+01 + Vector 47 Occ=0.000000D+00 E= 9.413256D-02 + MO Center= 3.7D-02, 3.0D-02, -9.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.110913 1 Li s 73 -34.645780 5 Li s - 10 -20.447045 1 Li s 69 18.590884 5 Li s - 15 4.349052 1 Li px 16 4.355335 1 Li py - 74 4.096149 5 Li px 75 4.102344 5 Li py - 11 -3.439904 1 Li px 12 -3.446905 1 Li py + 73 50.746262 5 Li s 14 -34.323096 1 Li s + 69 -21.662446 5 Li s 10 14.575737 1 Li s + 102 -12.498904 6 Li s 75 -5.687532 5 Li py + 98 5.378129 6 Li s 74 -5.328834 5 Li px + 16 -4.484150 1 Li py 76 4.414543 5 Li pz - Vector 48 Occ=0.000000D+00 E= 1.017038D-01 - MO Center= 7.2D-04, 1.2D-02, 5.1D-05, r^2= 3.0D+01 + Vector 48 Occ=0.000000D+00 E= 9.413766D-02 + MO Center= 1.9D-02, -8.9D-02, 1.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.071317 5 Li s 131 -27.789660 7 Li s - 102 -23.455380 6 Li s 14 23.173781 1 Li s - 69 -15.094915 5 Li s 127 14.949831 7 Li s - 98 12.615136 6 Li s 10 -12.469868 1 Li s - 76 4.259380 5 Li pz 134 4.239003 7 Li pz + 102 46.913525 6 Li s 14 -38.782389 1 Li s + 98 -20.029107 6 Li s 10 16.466715 1 Li s + 73 -13.844568 5 Li s 69 5.944215 5 Li s + 131 5.712688 7 Li s 105 -5.648392 6 Li pz + 17 -5.054598 1 Li pz 103 -4.830579 6 Li px - Vector 49 Occ=0.000000D+00 E= 1.017165D-01 - MO Center= 5.4D-03, -5.4D-03, 6.4D-02, r^2= 3.0D+01 + Vector 49 Occ=0.000000D+00 E= 9.414903D-02 + MO Center= -6.2D-02, 5.6D-02, 7.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 37.773520 6 Li s 131 -34.707250 7 Li s - 98 -20.368019 6 Li s 127 18.717249 7 Li s - 103 -4.317706 6 Li px 104 4.323909 6 Li py - 132 -4.093642 7 Li px 133 4.100145 7 Li py - 99 3.438170 6 Li px 100 -3.445215 6 Li py + 131 53.868968 7 Li s 102 -24.043086 6 Li s + 127 -22.944812 7 Li s 14 -16.825007 1 Li s + 73 -13.001142 5 Li s 98 10.261400 6 Li s + 10 7.120838 1 Li s 133 -5.666828 7 Li py + 69 5.553185 5 Li s 132 5.509079 7 Li px - Vector 50 Occ=0.000000D+00 E= 1.061767D-01 - MO Center= -1.8D-04, -2.6D-04, 2.3D-04, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.025318D-01 + MO Center= 1.3D-03, 9.2D-04, 7.2D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.290578 1 Li s 69 5.285036 5 Li s - 98 5.285193 6 Li s 127 5.284832 7 Li s - 33 -3.825457 2 H s 43 -3.825546 3 H s - 53 -3.825500 4 H s 150 -3.826311 8 H s - 6 -1.219761 1 Li s 65 -1.219902 5 Li s + 10 3.816778 1 Li s 69 3.831287 5 Li s + 98 3.828037 6 Li s 127 3.828705 7 Li s + 33 -1.916850 2 H s 43 -1.916284 3 H s + 53 -1.916700 4 H s 150 -1.915091 8 H s + 6 -1.115894 1 Li s 65 -1.115210 5 Li s - Vector 51 Occ=0.000000D+00 E= 1.358687D-01 - MO Center= 2.6D-01, 2.1D-01, 9.5D-02, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.325349D-01 + MO Center= -2.6D-01, -1.1D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 2.129663 5 Li px 99 -2.130132 6 Li px - 74 -2.021437 5 Li px 103 2.020408 6 Li px - 71 -2.005967 5 Li py 129 2.006271 7 Li py - 75 1.903526 5 Li py 133 -1.902957 7 Li py - 66 -1.677300 5 Li px 95 1.677346 6 Li px + 11 2.021217 1 Li px 128 -2.020366 7 Li px + 132 1.985788 7 Li px 15 -1.974895 1 Li px + 101 1.886212 6 Li pz 130 -1.885937 7 Li pz + 105 -1.843133 6 Li pz 134 1.840778 7 Li pz + 7 -1.738880 1 Li px 124 1.741460 7 Li px - Vector 52 Occ=0.000000D+00 E= 1.358687D-01 - MO Center= -5.9D-02, 5.0D-02, -3.8D-01, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.325349D-01 + MO Center= -5.0D-02, 2.3D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.382639 1 Li pz 72 -2.382844 5 Li pz - 17 -2.259539 1 Li pz 76 2.258866 5 Li pz - 9 -1.876098 1 Li pz 68 1.876033 5 Li pz - 11 -1.448663 1 Li px 128 1.449772 7 Li px - 15 1.377343 1 Li px 132 -1.374249 7 Li px + 71 2.002523 5 Li py 129 -2.002645 7 Li py + 75 -1.955436 5 Li py 133 1.956907 7 Li py + 13 -1.800505 1 Li pz 72 1.799142 5 Li pz + 76 -1.768814 5 Li pz 17 1.758724 1 Li pz + 67 -1.722853 5 Li py 125 1.723677 7 Li py - Vector 53 Occ=0.000000D+00 E= 1.358687D-01 - MO Center= -2.0D-01, -2.6D-01, 2.8D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.325350D-01 + MO Center= 3.2D-01, -1.2D-01, -7.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -2.070938 6 Li pz 130 2.070919 7 Li pz - 12 2.007613 1 Li py 100 -2.008687 6 Li py - 105 1.966899 6 Li pz 134 -1.966969 7 Li pz - 16 -1.906413 1 Li py 104 1.903210 6 Li py - 11 -1.736580 1 Li px 128 1.737360 7 Li px + 70 2.150464 5 Li px 99 -2.151094 6 Li px + 74 -2.103936 5 Li px 103 2.099999 6 Li px + 66 -1.851217 5 Li px 95 1.850484 6 Li px + 12 1.659182 1 Li py 100 -1.657533 6 Li py + 16 -1.622709 1 Li py 104 1.629570 6 Li py - Vector 54 Occ=0.000000D+00 E= 1.462614D-01 - MO Center= 2.4D-03, 2.3D-03, 4.4D-03, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.431818D-01 + MO Center= -1.2D-03, -9.1D-04, 9.1D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.254359 1 Li s 73 -16.147591 5 Li s - 131 -6.862810 7 Li s 102 -6.244008 6 Li s - 10 -5.761357 1 Li s 150 -4.088166 8 H s - 16 3.427234 1 Li py 15 3.407898 1 Li px - 69 3.179446 5 Li s 17 3.117591 1 Li pz + 73 28.999647 5 Li s 14 -16.482451 1 Li s + 102 -10.656417 6 Li s 69 -5.979022 5 Li s + 33 -3.612496 2 H s 75 -3.502109 5 Li py + 10 3.393251 1 Li s 74 -3.226359 5 Li px + 76 3.045911 5 Li pz 16 -2.357446 1 Li py - Vector 55 Occ=0.000000D+00 E= 1.462634D-01 - MO Center= -1.6D-03, -2.9D-03, 6.7D-04, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.431827D-01 + MO Center= -2.6D-04, 8.0D-04, -1.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.225308 5 Li s 131 -18.439940 7 Li s - 102 -13.497405 6 Li s 14 6.711977 1 Li s - 69 -4.965551 5 Li s 127 3.629936 7 Li s - 33 -3.524022 2 H s 76 3.330882 5 Li pz - 74 -2.702410 5 Li px 134 2.702961 7 Li pz + 102 -25.722074 6 Li s 14 23.510613 1 Li s + 98 5.300264 6 Li s 10 -4.843065 1 Li s + 73 3.780698 5 Li s 43 3.203446 3 H s + 105 3.206707 6 Li pz 103 3.039479 6 Li px + 17 3.004932 1 Li pz 150 -2.928022 8 H s - Vector 56 Occ=0.000000D+00 E= 1.462645D-01 - MO Center= -6.1D-04, 6.7D-04, -4.3D-03, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.431852D-01 + MO Center= 1.9D-05, -1.4D-03, -1.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.107647 6 Li s 131 -22.706185 7 Li s - 98 -5.139322 6 Li s 127 4.469786 7 Li s - 43 -3.647823 3 H s 104 3.198213 6 Li py - 53 3.172547 4 H s 103 -3.158170 6 Li px - 133 2.883465 7 Li py 132 -2.842685 7 Li px + 131 30.292622 7 Li s 102 -12.146639 6 Li s + 14 -9.973847 1 Li s 73 -8.172177 5 Li s + 127 -6.244459 7 Li s 53 -3.771528 4 H s + 133 -3.462008 7 Li py 132 3.409446 7 Li px + 134 -3.338203 7 Li pz 98 2.504223 6 Li s - Vector 57 Occ=0.000000D+00 E= 1.706347D-01 - MO Center= 2.3D-02, 2.3D-02, -3.3D-01, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.654114D-01 + MO Center= -2.4D-01, -2.1D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -32.833208 5 Li s 14 30.600216 1 Li s - 69 -9.698214 5 Li s 10 9.041080 1 Li s - 65 5.462277 5 Li s 6 -5.091898 1 Li s - 66 -3.986729 5 Li px 67 -3.978711 5 Li py - 7 -3.827241 1 Li px 8 -3.819224 1 Li py + 14 41.417644 1 Li s 73 -17.367178 5 Li s + 131 -14.019561 7 Li s 10 11.250396 1 Li s + 102 -10.030921 6 Li s 6 -7.173093 1 Li s + 69 -4.732098 5 Li s 8 -4.677664 1 Li py + 7 -4.473631 1 Li px 9 -4.299495 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.706383D-01 - MO Center= -7.3D-02, 2.8D-02, 3.2D-03, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.654449D-01 + MO Center= 4.5D-02, 3.6D-01, -3.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.807523 7 Li s 14 23.860878 1 Li s - 73 20.722894 5 Li s 102 -18.776366 6 Li s - 127 -7.621659 7 Li s 10 7.048786 1 Li s - 69 6.120160 5 Li s 98 -5.544953 6 Li s - 123 4.292616 7 Li s 126 -4.139489 7 Li pz + 73 35.489236 5 Li s 131 -31.797747 7 Li s + 69 9.637598 5 Li s 127 -8.626941 7 Li s + 102 -6.338127 6 Li s 65 -6.142841 5 Li s + 123 5.499862 7 Li s 68 -4.579598 5 Li pz + 126 -4.303682 7 Li pz 66 4.118907 5 Li px - Vector 59 Occ=0.000000D+00 E= 1.706419D-01 - MO Center= 5.1D-02, -5.1D-02, 3.2D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 1.654585D-01 + MO Center= 2.0D-01, -1.4D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.055695 6 Li s 131 -29.083093 7 Li s - 98 10.055592 6 Li s 127 -8.587619 7 Li s - 94 -5.662918 6 Li s 123 4.836094 7 Li s - 95 4.065646 6 Li px 96 -4.055613 6 Li py - 103 -3.775503 6 Li px 104 3.767950 6 Li py + 102 40.005858 6 Li s 131 -23.109301 7 Li s + 73 -13.214773 5 Li s 98 10.852092 6 Li s + 94 -6.915496 6 Li s 127 -6.259289 7 Li s + 96 -4.814996 6 Li py 104 4.373726 6 Li py + 95 4.328182 6 Li px 103 -4.026243 6 Li px - Vector 60 Occ=0.000000D+00 E= 1.806555D-01 - MO Center= 1.1D-06, 1.7D-06, -7.4D-07, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 1.787867D-01 + MO Center= 1.3D-04, 7.1D-05, 8.7D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.853315 2 H s 43 6.853561 3 H s - 53 6.853543 4 H s 150 6.853219 8 H s - 10 -4.643265 1 Li s 69 -4.643869 5 Li s - 98 -4.646329 6 Li s 127 -4.646204 7 Li s - 32 -1.710119 2 H s 42 -1.710388 3 H s + 33 6.596143 2 H s 43 6.596384 3 H s + 53 6.596294 4 H s 150 6.596198 8 H s + 10 -4.403295 1 Li s 69 -4.410178 5 Li s + 98 -4.411283 6 Li s 127 -4.408223 7 Li s + 32 -1.729278 2 H s 42 -1.729437 3 H s - Vector 61 Occ=0.000000D+00 E= 2.536613D-01 - MO Center= -2.5D-06, -2.6D-06, -7.1D-07, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 2.520211D-01 + MO Center= -8.3D-06, -2.1D-05, -1.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.848761 2 H s 43 2.848976 3 H s - 53 2.848964 4 H s 150 2.848699 8 H s - 10 -2.098378 1 Li s 69 -2.098706 5 Li s - 98 -2.099731 6 Li s 127 -2.099672 7 Li s - 32 -1.769305 2 H s 42 -1.769236 3 H s + 33 2.652782 2 H s 43 2.652919 3 H s + 53 2.652889 4 H s 150 2.653000 8 H s + 10 -1.926557 1 Li s 69 -1.927095 5 Li s + 98 -1.928102 6 Li s 127 -1.926945 7 Li s + 32 -1.808828 2 H s 42 -1.808699 3 H s - Vector 62 Occ=0.000000D+00 E= 2.650489D-01 - MO Center= -1.4D-06, 5.9D-07, 5.5D-05, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.653918D-01 + MO Center= -1.1D-05, 8.1D-06, -5.6D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.778436 1 Li dxy 84 0.778380 5 Li dxy - 113 -0.778431 6 Li dxy 142 -0.778491 7 Li dxy - 26 -0.671431 1 Li dxz 85 0.671503 5 Li dxz - 114 -0.671697 6 Li dxz 143 0.671628 7 Li dxz - 9 0.464283 1 Li pz 68 0.464164 5 Li pz + 28 0.791200 1 Li dyz 87 -0.791224 5 Li dyz + 116 -0.791153 6 Li dyz 145 0.791149 7 Li dyz + 25 -0.662600 1 Li dxy 84 -0.662384 5 Li dxy + 113 0.662435 6 Li dxy 142 0.662547 7 Li dxy + 7 0.475787 1 Li px 66 -0.476224 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.650489D-01 - MO Center= 1.9D-05, 1.5D-05, 1.6D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.653918D-01 + MO Center= 1.2D-05, -4.4D-05, -1.7D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.837043 1 Li dyz 87 -0.837151 5 Li dyz - 116 -0.837179 6 Li dyz 145 0.837258 7 Li dyz - 26 -0.511108 1 Li dxz 85 0.511190 5 Li dxz - 114 -0.511136 6 Li dxz 143 0.511089 7 Li dxz - 7 0.498961 1 Li px 66 -0.498911 5 Li px + 26 0.839344 1 Li dxz 85 -0.839395 5 Li dxz + 114 0.839230 6 Li dxz 143 -0.839144 7 Li dxz + 25 -0.531257 1 Li dxy 84 -0.530935 5 Li dxy + 113 0.531174 6 Li dxy 142 0.530994 7 Li dxy + 8 0.504609 1 Li py 67 -0.505306 5 Li py - Vector 64 Occ=0.000000D+00 E= 2.782639D-01 - MO Center= -1.8D-02, 1.6D-02, -5.0D-01, r^2= 9.7D+00 + Vector 64 Occ=0.000000D+00 E= 2.788889D-01 + MO Center= -1.1D-01, -4.6D-01, 1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.046233 1 Li dzz 88 -1.046305 5 Li dzz - 24 -0.572381 1 Li dxx 141 0.572586 7 Li dxx - 83 0.535919 5 Li dxx 112 -0.536112 6 Li dxx - 9 0.520272 1 Li pz 68 -0.520586 5 Li pz - 25 0.516818 1 Li dxy 84 -0.516802 5 Li dxy + 27 1.025355 1 Li dyy 115 -1.025006 6 Li dyy + 117 0.741852 6 Li dzz 146 -0.741362 7 Li dzz + 24 -0.580948 1 Li dxx 141 0.580953 7 Li dxx + 8 0.518331 1 Li py 96 -0.516955 6 Li py + 26 0.501211 1 Li dxz 114 -0.501364 6 Li dxz - Vector 65 Occ=0.000000D+00 E= 2.782640D-01 - MO Center= -1.4D-02, -5.3D-02, 7.8D-04, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.788889D-01 + MO Center= -3.1D-01, 1.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.779583 1 Li dyy 115 0.779556 6 Li dyy - 24 0.750846 1 Li dxx 141 -0.750783 7 Li dxx - 83 0.729470 5 Li dxx 112 -0.729559 6 Li dxx - 86 -0.700732 5 Li dyy 144 0.700790 7 Li dyy - 8 -0.387473 1 Li py 96 0.387311 6 Li py + 29 -0.948339 1 Li dzz 88 0.948201 5 Li dzz + 24 0.879664 1 Li dxx 141 -0.879705 7 Li dxx + 86 -0.651582 5 Li dyy 144 0.652110 7 Li dyy + 9 -0.480234 1 Li pz 68 0.479619 5 Li pz + 25 -0.464270 1 Li dxy 84 0.464332 5 Li dxy - Vector 66 Occ=0.000000D+00 E= 2.782640D-01 - MO Center= 3.3D-02, 3.7D-02, 5.0D-01, r^2= 9.7D+00 + Vector 66 Occ=0.000000D+00 E= 2.788890D-01 + MO Center= 4.2D-01, 2.7D-01, 2.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.045187 6 Li dzz 146 -1.045171 7 Li dzz - 86 -0.589694 5 Li dyy 144 0.589898 7 Li dyy - 83 0.528597 5 Li dxx 112 -0.528778 6 Li dxx - 27 0.516589 1 Li dyy 97 -0.519100 6 Li pz - 126 0.519036 7 Li pz 113 -0.515785 6 Li dxy + 83 0.976214 5 Li dxx 112 -0.976310 6 Li dxx + 86 -0.818532 5 Li dyy 144 0.819334 7 Li dyy + 117 0.720586 6 Li dzz 146 -0.720267 7 Li dzz + 66 -0.493712 5 Li px 95 0.494132 6 Li px + 87 -0.477946 5 Li dyz 116 0.477917 6 Li dyz - Vector 67 Occ=0.000000D+00 E= 2.886707D-01 - MO Center= -3.6D-02, -3.6D-02, -5.0D-01, r^2= 1.7D+01 + Vector 67 Occ=0.000000D+00 E= 2.827912D-01 + MO Center= -2.2D-01, -1.9D-01, -3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.628274 1 Li s 73 -31.300473 5 Li s - 6 -8.976973 1 Li s 65 8.355130 5 Li s - 7 -5.784002 1 Li px 8 -5.789619 1 Li py - 66 -5.500632 5 Li px 67 -5.506325 5 Li py - 9 -4.211840 1 Li pz 15 3.713072 1 Li px + 14 39.382540 1 Li s 73 -23.181855 5 Li s + 6 -10.530068 1 Li s 131 -10.101182 7 Li s + 8 -6.424631 1 Li py 7 -6.225633 1 Li px + 65 6.207003 5 Li s 102 -6.099512 6 Li s + 9 -5.574158 1 Li pz 67 -4.466514 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.886875D-01 - MO Center= -7.8D-03, 7.9D-02, 5.2D-04, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.828085D-01 + MO Center= 4.4D-03, 3.7D-01, -2.1D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -24.920894 7 Li s 73 24.565927 5 Li s - 14 21.263369 1 Li s 102 -20.908393 6 Li s - 123 6.651129 7 Li s 65 -6.555628 5 Li s - 6 -5.676007 1 Li s 94 5.580138 6 Li s - 126 -5.425669 7 Li pz 68 -5.382295 5 Li pz + 73 32.112760 5 Li s 131 -31.885161 7 Li s + 102 -9.526582 6 Li s 14 9.299024 1 Li s + 65 -8.596209 5 Li s 123 8.530548 7 Li s + 68 -5.954802 5 Li pz 126 -5.922901 7 Li pz + 66 5.016017 5 Li px 124 4.988637 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.887044D-01 - MO Center= 4.4D-02, -4.4D-02, 5.0D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.828251D-01 + MO Center= 2.1D-01, -1.9D-01, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.870713 6 Li s 131 -31.032297 7 Li s - 94 -9.038189 6 Li s 123 8.280873 7 Li s - 95 5.811238 6 Li px 96 -5.815973 6 Li py - 124 5.465969 7 Li px 125 -5.471241 7 Li py - 97 4.265213 6 Li pz 103 -3.729741 6 Li px + 102 39.262124 6 Li s 131 -23.485375 7 Li s + 94 -10.505650 6 Li s 73 -9.957772 5 Li s + 96 -6.422519 6 Li py 123 6.281976 7 Li s + 95 6.215168 6 Li px 14 -5.818956 1 Li s + 97 5.542820 6 Li pz 125 -4.507870 7 Li py - Vector 70 Occ=0.000000D+00 E= 3.371345D-01 - MO Center= -4.1D-03, 4.0D-03, -1.3D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.354537D-01 + MO Center= 5.0D-02, 5.1D-02, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 9.916638 6 Li s 127 -9.602127 7 Li s - 102 -5.019738 6 Li s 131 4.860575 7 Li s - 42 3.414538 3 H s 94 3.386615 6 Li s - 52 -3.306135 4 H s 123 -3.279241 7 Li s - 43 -2.716268 3 H s 53 2.630151 4 H s + 10 11.601815 1 Li s 14 -5.248358 1 Li s + 69 -4.185993 5 Li s 149 3.989145 8 H s + 6 3.908000 1 Li s 98 -3.771607 6 Li s + 127 -3.648003 7 Li s 150 -3.328183 8 H s + 7 2.856881 1 Li px 8 2.855153 1 Li py - Vector 71 Occ=0.000000D+00 E= 3.371372D-01 - MO Center= -5.0D-02, -5.8D-02, 1.2D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.354777D-01 + MO Center= -6.1D-02, -3.7D-02, 2.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.664598 5 Li s 127 -6.758977 7 Li s - 98 -6.312268 6 Li s 73 -4.895216 5 Li s - 10 3.407893 1 Li s 131 3.421700 7 Li s - 32 3.324834 2 H s 65 3.301680 5 Li s - 102 3.195522 6 Li s 33 -2.647503 2 H s + 69 10.745599 5 Li s 98 -6.769742 6 Li s + 73 -4.768066 5 Li s 127 -4.300750 7 Li s + 32 3.690760 2 H s 65 3.614929 5 Li s + 33 -3.082649 2 H s 102 2.992521 6 Li s + 68 2.677525 5 Li pz 67 -2.634064 5 Li py - Vector 72 Occ=0.000000D+00 E= 3.371411D-01 - MO Center= 5.4D-02, 5.4D-02, 1.1D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.354797D-01 + MO Center= 1.1D-02, -1.3D-02, -7.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.457623 1 Li s 69 -7.032184 5 Li s - 14 -5.800880 1 Li s 149 3.939942 8 H s - 6 3.914634 1 Li s 73 3.559234 5 Li s - 150 -3.138390 8 H s 7 2.880736 1 Li px - 8 2.881475 1 Li py 9 2.820968 1 Li pz + 127 10.154585 7 Li s 98 -8.653912 6 Li s + 131 -4.510507 7 Li s 102 3.836649 6 Li s + 52 3.488954 4 H s 123 3.416027 7 Li s + 42 -2.974292 3 H s 53 -2.913018 4 H s + 94 -2.910610 6 Li s 124 2.525334 7 Li px - Vector 73 Occ=0.000000D+00 E= 3.430768D-01 - MO Center= 5.2D-05, -6.2D-06, 5.3D-05, r^2= 1.0D+01 + Vector 73 Occ=0.000000D+00 E= 3.429039D-01 + MO Center= 7.4D-05, -2.2D-05, 8.7D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.994355 1 Li dxx 83 0.994410 5 Li dxx - 112 0.994433 6 Li dxx 141 0.994326 7 Li dxx - 27 -0.608438 1 Li dyy 86 -0.608478 5 Li dyy - 115 -0.608155 6 Li dyy 144 -0.608112 7 Li dyy - 29 -0.385930 1 Li dzz 88 -0.385983 5 Li dzz + 29 0.981845 1 Li dzz 88 0.982274 5 Li dzz + 117 0.982317 6 Li dzz 146 0.982093 7 Li dzz + 27 -0.701133 1 Li dyy 86 -0.700937 5 Li dyy + 115 -0.701082 6 Li dyy 144 -0.701212 7 Li dyy + 24 -0.280759 1 Li dxx 83 -0.281215 5 Li dxx - Vector 74 Occ=0.000000D+00 E= 3.430768D-01 - MO Center= 3.2D-06, 3.4D-05, 3.9D-04, r^2= 1.0D+01 + Vector 74 Occ=0.000000D+00 E= 3.429040D-01 + MO Center= -4.7D-05, -8.0D-05, -3.2D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.924966 1 Li dzz 88 0.925027 5 Li dzz - 117 0.925611 6 Li dzz 146 0.925619 7 Li dzz - 27 -0.796863 1 Li dyy 86 -0.796848 5 Li dyy - 115 -0.797104 6 Li dyy 144 -0.797236 7 Li dyy - 13 0.266754 1 Li pz 72 0.266897 5 Li pz + 24 0.971853 1 Li dxx 83 0.971837 5 Li dxx + 112 0.971738 6 Li dxx 141 0.971812 7 Li dxx + 27 -0.729241 1 Li dyy 86 -0.729126 5 Li dyy + 115 -0.729500 6 Li dyy 144 -0.729308 7 Li dyy + 7 0.267566 1 Li px 66 -0.267745 5 Li px - Vector 75 Occ=0.000000D+00 E= 3.497037D-01 - MO Center= 8.8D-03, 8.8D-03, 2.9D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.500474D-01 + MO Center= 1.8D-01, 1.7D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.325191 1 Li s 73 -14.867973 5 Li s - 149 4.770790 8 H s 32 -4.628699 2 H s - 6 -2.965858 1 Li s 65 2.877530 5 Li s - 7 -2.439316 1 Li px 8 -2.442413 1 Li py - 66 -2.425413 5 Li px 67 -2.428576 5 Li py + 14 17.509179 1 Li s 73 -9.337313 5 Li s + 149 5.906446 8 H s 131 -4.705041 7 Li s + 102 -3.466807 6 Li s 6 -3.156556 1 Li s + 32 -3.154083 2 H s 8 -2.191999 1 Li py + 10 2.170599 1 Li s 67 -2.042738 5 Li py - Vector 76 Occ=0.000000D+00 E= 3.497089D-01 - MO Center= 1.8D-02, -3.5D-02, -1.2D-03, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.500528D-01 + MO Center= -5.7D-02, -2.8D-01, 3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 11.640169 7 Li s 73 -10.980720 5 Li s - 14 -10.332867 1 Li s 102 9.673429 6 Li s - 52 3.620853 4 H s 32 -3.415352 2 H s - 149 -3.214544 8 H s 126 3.143226 7 Li pz - 68 3.123346 5 Li pz 9 3.103417 1 Li pz + 73 14.874852 5 Li s 131 -12.921806 7 Li s + 102 -5.361983 6 Li s 32 5.014169 2 H s + 52 -4.355261 4 H s 14 3.408950 1 Li s + 68 -2.713021 5 Li pz 65 -2.681641 5 Li s + 126 -2.672972 7 Li pz 97 -2.536500 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.497141D-01 - MO Center= -2.7D-02, 2.7D-02, -2.9D-01, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 3.500564D-01 + MO Center= -1.3D-01, 1.1D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.776841 6 Li s 131 -14.385043 7 Li s - 42 4.903629 3 H s 52 -4.471087 4 H s - 94 -3.057054 6 Li s 123 2.787432 7 Li s - 95 2.453821 6 Li px 96 -2.455872 6 Li py - 124 2.410996 7 Li px 125 -2.413714 7 Li py + 102 16.759593 6 Li s 131 -11.518984 7 Li s + 42 5.646136 3 H s 52 -3.879016 4 H s + 73 -3.565141 5 Li s 94 -3.021988 6 Li s + 96 -2.320493 6 Li py 125 -2.220796 7 Li py + 67 -2.075279 5 Li py 123 2.076923 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.849802D-01 - MO Center= 1.8D-01, 1.7D-01, 5.2D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.789936D-01 + MO Center= -5.2D-01, -1.5D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.168486 6 Li pz 126 -5.168598 7 Li pz - 66 3.475803 5 Li px 95 -3.474547 6 Li px - 67 -3.435620 5 Li py 125 3.434404 7 Li py - 113 -3.137713 6 Li dxy 142 3.137689 7 Li dxy - 101 -2.244022 6 Li pz 130 2.243870 7 Li pz + 7 5.282573 1 Li px 124 -5.277383 7 Li px + 8 -3.492114 1 Li py 96 3.488733 6 Li py + 97 3.258180 6 Li pz 126 -3.261276 7 Li pz + 28 -3.184801 1 Li dyz 145 3.185351 7 Li dyz + 11 -2.281699 1 Li px 128 2.275750 7 Li px - Vector 79 Occ=0.000000D+00 E= 3.849808D-01 - MO Center= -1.5D-01, -2.0D-01, 2.9D-02, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.789940D-01 + MO Center= 9.0D-02, -1.7D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -4.360096 1 Li py 96 4.360171 6 Li py - 7 4.176645 1 Li px 124 -4.176947 7 Li px - 66 -3.127015 5 Li px 95 3.126684 6 Li px - 67 2.943576 5 Li py 125 -2.943471 7 Li py - 26 2.647856 1 Li dxz 114 -2.647954 6 Li dxz + 9 5.051969 1 Li pz 68 -5.045741 5 Li pz + 8 -4.021117 1 Li py 96 4.016450 6 Li py + 25 -3.045357 1 Li dxy 84 3.046040 5 Li dxy + 67 -2.630646 5 Li py 125 2.625906 7 Li py + 26 2.423914 1 Li dxz 66 -2.424742 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.849815D-01 - MO Center= -2.7D-02, 2.7D-02, -5.5D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.789952D-01 + MO Center= 4.3D-01, 3.2D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.308951 1 Li pz 68 -5.308477 5 Li pz - 25 -3.225060 1 Li dxy 84 3.225164 5 Li dxy - 7 -2.790007 1 Li px 67 -2.786740 5 Li py - 124 2.788879 7 Li px 125 2.785569 7 Li py - 8 -2.521212 1 Li py 66 -2.525032 5 Li px + 66 4.806254 5 Li px 95 -4.806044 6 Li px + 67 -4.245384 5 Li py 125 4.245580 7 Li py + 97 3.980608 6 Li pz 126 -3.982222 7 Li pz + 87 -2.897771 5 Li dyz 116 2.897879 6 Li dyz + 85 2.560712 5 Li dxz 143 -2.560729 7 Li dxz - Vector 81 Occ=0.000000D+00 E= 4.427539D-01 - MO Center= 8.9D-06, 8.1D-06, 5.2D-05, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.406860D-01 + MO Center= 7.9D-05, 1.1D-04, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.343459 1 Li s 65 3.343537 5 Li s - 94 3.343678 6 Li s 123 3.343677 7 Li s - 24 -1.543725 1 Li dxx 27 -1.543728 1 Li dyy - 29 -1.543711 1 Li dzz 83 -1.543733 5 Li dxx - 86 -1.543736 5 Li dyy 88 -1.543764 5 Li dzz + 6 3.396596 1 Li s 65 3.397178 5 Li s + 94 3.397160 6 Li s 123 3.397226 7 Li s + 24 -1.559332 1 Li dxx 27 -1.559320 1 Li dyy + 29 -1.559288 1 Li dzz 83 -1.559349 5 Li dxx + 86 -1.559318 5 Li dyy 88 -1.559430 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.732047D-01 - MO Center= 2.2D-03, -2.3D-03, 3.4D-02, r^2= 8.0D+00 + Vector 82 Occ=0.000000D+00 E= 4.725350D-01 + MO Center= 1.3D-02, 1.3D-02, 1.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.183926 6 Li s 131 -4.859928 7 Li s - 98 -4.513122 6 Li s 127 4.231077 7 Li s - 42 3.575275 3 H s 52 -3.351846 4 H s - 43 -2.754134 3 H s 53 2.582019 4 H s - 94 -2.442658 6 Li s 123 2.290006 7 Li s + 14 6.816756 1 Li s 10 -5.237934 1 Li s + 149 4.395447 8 H s 150 -3.352902 8 H s + 6 -2.784673 1 Li s 131 -2.719847 7 Li s + 102 -2.614546 6 Li s 24 2.166936 1 Li dxx + 27 2.160550 1 Li dyy 29 2.087697 1 Li dzz - Vector 83 Occ=0.000000D+00 E= 4.732051D-01 - MO Center= -9.1D-03, -4.5D-03, -6.2D-04, r^2= 8.0D+00 + Vector 83 Occ=0.000000D+00 E= 4.725371D-01 + MO Center= -8.3D-04, 9.8D-04, -1.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.230541 1 Li s 131 -3.754785 7 Li s - 10 -3.682910 1 Li s 102 -3.275410 6 Li s - 127 3.268807 7 Li s 149 2.917755 8 H s - 98 2.851389 6 Li s 73 2.799657 5 Li s - 52 -2.589603 4 H s 69 -2.437354 5 Li s + 102 5.728307 6 Li s 131 -5.472465 7 Li s + 98 -4.405260 6 Li s 127 4.207900 7 Li s + 42 3.696336 3 H s 52 -3.530542 4 H s + 43 -2.819691 3 H s 53 2.693212 4 H s + 94 -2.341396 6 Li s 123 2.236561 7 Li s - Vector 84 Occ=0.000000D+00 E= 4.732054D-01 - MO Center= 7.0D-03, 6.8D-03, -3.4D-02, r^2= 8.0D+00 + Vector 84 Occ=0.000000D+00 E= 4.725380D-01 + MO Center= -1.3D-02, -1.4D-02, 8.7D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.484513 5 Li s 69 -4.774463 5 Li s - 14 -4.467733 1 Li s 10 3.889231 1 Li s - 32 3.782412 2 H s 149 -3.081278 8 H s - 33 -2.913721 2 H s 65 -2.584108 5 Li s - 150 2.373627 8 H s 6 2.105036 1 Li s + 73 6.699416 5 Li s 69 -5.150861 5 Li s + 32 4.322124 2 H s 33 -3.297102 2 H s + 131 -3.129354 7 Li s 65 -2.737722 5 Li s + 102 -2.729557 6 Li s 127 2.405434 7 Li s + 86 2.160021 5 Li dyy 83 2.134493 5 Li dxx - Vector 85 Occ=0.000000D+00 E= 4.793528D-01 - MO Center= 8.6D-02, 9.2D-02, -1.1D-01, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.780517D-01 + MO Center= -1.4D-01, -1.3D-01, -1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.933483 5 Li s 69 4.662200 5 Li s - 14 -4.166793 1 Li s 32 3.341056 2 H s - 131 -3.100387 7 Li s 102 -2.666308 6 Li s - 33 -2.517993 2 H s 10 -1.956024 1 Li s - 83 -1.583535 5 Li dxx 86 -1.563355 5 Li dyy + 14 10.253319 1 Li s 10 4.859627 1 Li s + 73 -3.600090 5 Li s 131 -3.567827 7 Li s + 149 3.102622 8 H s 102 -3.085447 6 Li s + 150 -2.273003 8 H s 69 -1.707618 5 Li s + 27 -1.693718 1 Li dyy 127 -1.690322 7 Li s - Vector 86 Occ=0.000000D+00 E= 4.793532D-01 - MO Center= -1.3D-01, -3.9D-02, -2.5D-02, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 4.780610D-01 + MO Center= 2.0D-03, 2.1D-01, -2.4D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.783696 1 Li s 131 -6.911134 7 Li s - 10 4.122728 1 Li s 127 -3.243580 7 Li s - 149 2.954192 8 H s 102 -2.679899 6 Li s - 52 -2.324666 4 H s 150 -2.226440 8 H s - 53 1.751931 4 H s 29 -1.547435 1 Li dzz + 73 8.443067 5 Li s 131 -8.360226 7 Li s + 69 3.991695 5 Li s 127 -3.950925 7 Li s + 32 2.547913 2 H s 52 -2.523019 4 H s + 33 -1.866777 2 H s 53 1.848560 4 H s + 83 -1.497039 5 Li dxx 88 -1.503098 5 Li dzz - Vector 87 Occ=0.000000D+00 E= 4.793533D-01 - MO Center= 4.2D-02, -5.2D-02, 1.3D-01, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.780620D-01 + MO Center= 1.4D-01, -7.7D-02, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.233803 6 Li s 131 -6.494227 7 Li s - 98 4.333225 6 Li s 42 3.105977 3 H s - 127 -3.047533 7 Li s 43 -2.340736 3 H s - 14 -2.248130 1 Li s 52 -2.184526 4 H s - 53 1.646311 4 H s 112 -1.564358 6 Li dxx + 102 9.815577 6 Li s 131 -4.822458 7 Li s + 73 -4.640308 5 Li s 98 4.639565 6 Li s + 42 2.961172 3 H s 127 -2.277397 7 Li s + 69 -2.194001 5 Li s 43 -2.169505 3 H s + 115 -1.730197 6 Li dyy 112 -1.542103 6 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.942662D-01 - MO Center= 1.7D-05, 1.6D-06, 1.7D-05, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.918223D-01 + MO Center= -5.8D-05, -7.7D-05, -5.3D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.963998 1 Li pz 68 -0.963937 5 Li pz - 97 0.964016 6 Li pz 126 0.964041 7 Li pz - 8 0.907922 1 Li py 67 -0.907867 5 Li py - 96 0.907688 6 Li py 125 -0.907737 7 Li py - 29 -0.797706 1 Li dzz 88 -0.797662 5 Li dzz + 7 1.103796 1 Li px 66 -1.103629 5 Li px + 95 -1.103551 6 Li px 124 1.103981 7 Li px + 24 0.925777 1 Li dxx 83 0.925693 5 Li dxx + 112 0.925664 6 Li dxx 141 0.925820 7 Li dxx + 9 -0.594042 1 Li pz 68 -0.594166 5 Li pz - Vector 89 Occ=0.000000D+00 E= 4.942663D-01 - MO Center= 4.8D-06, 1.5D-05, 9.5D-05, r^2= 8.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.918224D-01 + MO Center= -7.0D-05, -7.3D-05, -5.9D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.080846 1 Li px 66 -1.080847 5 Li px - 95 -1.080553 6 Li px 124 1.080494 7 Li px - 24 0.894388 1 Li dxx 83 0.894390 5 Li dxx - 112 0.894195 6 Li dxx 141 0.894165 7 Li dxx - 8 -0.589132 1 Li py 67 0.589183 5 Li py + 8 0.980317 1 Li py 67 -0.980065 5 Li py + 96 0.980424 6 Li py 125 -0.980021 7 Li py + 9 -0.931542 1 Li pz 68 -0.931695 5 Li pz + 97 0.931427 6 Li pz 126 0.931435 7 Li pz + 27 0.822168 1 Li dyy 86 0.822068 5 Li dyy - Vector 90 Occ=0.000000D+00 E= 5.047830D-01 - MO Center= 1.1D-01, 1.2D-01, 3.7D-01, r^2= 7.6D+00 + Vector 90 Occ=0.000000D+00 E= 5.080321D-01 + MO Center= -3.5D-01, -1.1D-01, 8.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -2.257372 6 Li dxy 142 2.257367 7 Li dxy - 97 2.144091 6 Li pz 126 -2.144051 7 Li pz - 85 1.494883 5 Li dxz 143 -1.494944 7 Li dxz - 87 -1.469834 5 Li dyz 116 1.469897 6 Li dyz - 67 -1.419962 5 Li py 125 1.420513 7 Li py + 28 -2.299938 1 Li dyz 145 2.299660 7 Li dyz + 7 2.249744 1 Li px 124 -2.247721 7 Li px + 26 1.629693 1 Li dxz 114 -1.629452 6 Li dxz + 8 -1.594284 1 Li py 96 1.592349 6 Li py + 113 -1.299028 6 Li dxy 142 1.299052 7 Li dxy + + Vector 91 Occ=0.000000D+00 E= 5.080322D-01 + MO Center= 1.1D-01, -1.5D-01, -3.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.267229 1 Li dxy 84 2.266866 5 Li dxy + 9 2.218144 1 Li pz 68 -2.215424 5 Li pz + 26 1.713304 1 Li dxz 114 -1.713118 6 Li dxz + 8 -1.675785 1 Li py 96 1.674437 6 Li py + 87 1.401049 5 Li dyz 116 -1.400970 6 Li dyz + + Vector 92 Occ=0.000000D+00 E= 5.080331D-01 + MO Center= 2.4D-01, 2.6D-01, 2.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.960897 5 Li dxz 113 -1.951948 6 Li dxy + 142 1.951949 7 Li dxy 143 -1.960867 7 Li dxz + 67 -1.917622 5 Li py 97 1.908807 6 Li pz + 125 1.917746 7 Li py 126 -1.908589 7 Li pz + 87 -1.876880 5 Li dyz 116 1.876946 6 Li dyz + + Vector 93 Occ=0.000000D+00 E= 5.127077D-01 + MO Center= 2.8D-05, 3.3D-05, 4.3D-05, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.595896 2 H s 43 6.595975 3 H s + 53 6.595903 4 H s 150 6.595818 8 H s + 10 -4.525251 1 Li s 69 -4.526926 5 Li s + 98 -4.527156 6 Li s 127 -4.526806 7 Li s + 32 -3.404253 2 H s 42 -3.404351 3 H s + + Vector 94 Occ=0.000000D+00 E= 5.744257D-01 + MO Center= -8.3D-02, -6.3D-02, -9.6D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.741870 1 Li s 8 3.574118 1 Li py + 7 3.191613 1 Li px 9 3.027348 1 Li pz + 14 -2.635921 1 Li s 65 -2.617822 5 Li s + 67 2.499094 5 Li py 125 2.330864 7 Li py + 123 -2.130024 7 Li s 66 2.116402 5 Li px + + Vector 95 Occ=0.000000D+00 E= 5.744384D-01 + MO Center= 9.5D-04, 1.3D-01, -8.6D-04, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.765047 5 Li s 123 -4.731226 7 Li s + 68 3.361061 5 Li pz 126 3.349594 7 Li pz + 66 -3.113570 5 Li px 124 -3.101860 7 Li px + 73 -2.189755 5 Li s 131 2.173438 7 Li s + 97 1.854389 6 Li pz 9 1.842987 1 Li pz + + Vector 96 Occ=0.000000D+00 E= 5.744505D-01 + MO Center= 8.2D-02, -6.2D-02, 9.7D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.734990 6 Li s 96 3.580576 6 Li py + 95 -3.191658 6 Li px 97 -3.005708 6 Li pz + 123 -2.664686 7 Li s 102 -2.630499 6 Li s + 125 2.524273 7 Li py 67 2.334609 5 Li py + 124 -2.136337 7 Li px 65 -2.112034 5 Li s + + Vector 97 Occ=0.000000D+00 E= 6.898716D-01 + MO Center= -1.8D-01, -1.6D-01, -1.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.960291 1 Li s 73 -11.233508 5 Li s + 131 -9.798186 7 Li s 102 -7.928574 6 Li s + 7 -6.012485 1 Li px 8 -6.014370 1 Li py + 9 -6.011101 1 Li pz 6 -3.875331 1 Li s + 29 -3.330718 1 Li dzz 24 -3.287709 1 Li dxx + + Vector 98 Occ=0.000000D+00 E= 6.898857D-01 + MO Center= 3.1D-02, 2.6D-01, -2.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 24.726984 5 Li s 131 -22.228016 7 Li s + 66 5.149462 5 Li px 67 5.130760 5 Li py + 68 -5.153694 5 Li pz 124 4.628878 7 Li px + 126 -4.634033 7 Li pz 125 -4.605792 7 Li py + 102 -3.601920 6 Li s 65 -3.317323 5 Li s + + Vector 99 Occ=0.000000D+00 E= 6.898890D-01 + MO Center= 1.5D-01, -1.0D-01, 2.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 27.655741 6 Li s 131 -15.827629 7 Li s + 73 -10.109602 5 Li s 95 5.750621 6 Li px + 96 -5.758731 6 Li py 97 5.744942 6 Li pz + 94 -3.709057 6 Li s 117 -3.336912 6 Li dzz + 124 3.298591 7 Li px 125 -3.306838 7 Li py + + Vector 100 Occ=0.000000D+00 E= 8.808962D-01 + MO Center= 1.5D-01, 1.8D-01, 1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.878691 1 Li s 149 4.376445 8 H s + 98 -2.453273 6 Li s 14 2.394728 1 Li s + 42 -1.826296 3 H s 127 -1.822925 7 Li s + 69 -1.602865 5 Li s 52 -1.357144 4 H s + 32 -1.193403 2 H s 13 1.084861 1 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.809011D-01 + MO Center= -7.8D-02, 5.1D-02, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.264596 6 Li s 42 3.918326 3 H s + 127 -3.879518 7 Li s 52 -2.887511 4 H s + 102 2.164418 6 Li s 69 -1.869197 5 Li s + 131 -1.593687 7 Li s 32 -1.391271 2 H s + 100 1.182216 6 Li py 129 1.033505 7 Li py + + Vector 102 Occ=0.000000D+00 E= 8.809024D-01 + MO Center= -6.8D-02, -2.3D-01, 6.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.367310 5 Li s 127 -4.061494 7 Li s + 32 3.994830 2 H s 52 -3.022983 4 H s + 73 2.204879 5 Li s 131 -1.667244 7 Li s + 72 1.125014 5 Li pz 98 -1.065309 6 Li s + 70 -1.033874 5 Li px 125 0.982335 7 Li py + + Vector 103 Occ=0.000000D+00 E= 8.818433D-01 + MO Center= 5.8D-02, 3.6D-02, -3.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.471338 1 Li px 124 -1.468234 7 Li px + 8 -1.256257 1 Li py 96 1.253583 6 Li py + 97 1.016787 6 Li pz 126 -1.016628 7 Li pz + 24 0.970157 1 Li dxx 141 -0.966945 7 Li dxx + 27 -0.828487 1 Li dyy 115 0.825643 6 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.818434D-01 + MO Center= -6.9D-03, 4.5D-03, 6.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.575739 1 Li pz 68 -1.573096 5 Li pz + 29 1.038736 1 Li dzz 88 -1.036164 5 Li dzz + 8 -0.965144 1 Li py 96 0.964103 6 Li py + 67 -0.832273 5 Li py 125 0.831240 7 Li py + 66 -0.739509 5 Li px 95 0.738434 6 Li px + + Vector 105 Occ=0.000000D+00 E= 8.818439D-01 + MO Center= -5.6D-02, -4.7D-02, -4.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.389353 5 Li px 95 -1.389855 6 Li px + 67 -1.278716 5 Li py 125 1.280097 7 Li py + 97 1.203744 6 Li pz 126 -1.203298 7 Li pz + 83 -0.915140 5 Li dxx 112 0.915716 6 Li dxx + 86 0.841980 5 Li dyy 144 -0.843662 7 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.932347D-01 + MO Center= 3.1D-05, 2.0D-05, 1.6D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.073406 1 Li s 65 3.073141 5 Li s + 94 3.073111 6 Li s 123 3.073243 7 Li s + 24 -1.295908 1 Li dxx 27 -1.295852 1 Li dyy + 29 -1.295844 1 Li dzz 83 -1.295903 5 Li dxx + 86 -1.295922 5 Li dyy 88 -1.296012 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.661446D-01 + MO Center= -9.4D-06, -3.5D-06, -4.2D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.790917 1 Li dzz 88 0.790921 5 Li dzz + 117 0.790914 6 Li dzz 146 0.790865 7 Li dzz + 27 -0.658942 1 Li dyy 86 -0.658881 5 Li dyy + 115 -0.658905 6 Li dyy 144 -0.658956 7 Li dyy + 9 0.588369 1 Li pz 68 0.588421 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.661447D-01 + MO Center= 4.8D-06, -1.9D-06, -5.1D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.837097 1 Li dxx 83 0.837057 5 Li dxx + 112 0.837048 6 Li dxx 141 0.837026 7 Li dxx + 7 0.622763 1 Li px 66 -0.622643 5 Li px + 95 -0.622624 6 Li px 124 0.622630 7 Li px + 27 -0.532816 1 Li dyy 86 -0.532829 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.024460D+00 + MO Center= 3.4D-02, 4.2D-02, 2.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.252378 8 H s 6 1.604122 1 Li s + 150 -1.388443 8 H s 42 -1.114447 3 H s + 10 -0.933056 1 Li s 52 -0.848344 4 H s + 94 -0.793726 6 Li s 43 0.687015 3 H s + 48 0.606232 3 H py 123 -0.604209 7 Li s + + Vector 110 Occ=0.000000D+00 E= 1.024460D+00 + MO Center= -6.3D-03, 4.3D-03, -5.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.945157 3 H s 52 -1.757411 4 H s + 94 1.385256 6 Li s 123 -1.251517 7 Li s + 43 -1.199103 3 H s 53 1.083397 4 H s + 98 -0.805442 6 Li s 127 0.727646 7 Li s + 59 -0.598233 4 H pz 49 0.574075 3 H pz + + Vector 111 Occ=0.000000D+00 E= 1.024461D+00 + MO Center= -2.8D-02, -4.6D-02, 2.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.251344 2 H s 65 1.603308 5 Li s + 33 -1.387847 2 H s 52 -1.237470 4 H s + 69 -0.932155 5 Li s 123 -0.881249 7 Li s + 53 0.762870 4 H s 58 -0.617526 4 H py + 42 -0.560153 3 H s 47 -0.553874 3 H px + + Vector 112 Occ=0.000000D+00 E= 1.079819D+00 + MO Center= -6.5D-07, 4.9D-06, 4.7D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.720538 1 Li dxy 78 0.720540 5 Li dxy + 107 -0.720541 6 Li dxy 136 -0.720544 7 Li dxy + 20 -0.592301 1 Li dxz 79 0.592310 5 Li dxz + 108 -0.592305 6 Li dxz 137 0.592315 7 Li dxz + 25 -0.453641 1 Li dxy 84 -0.453622 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.079820D+00 + MO Center= 9.3D-06, 2.0D-06, 1.5D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.757967 1 Li dyz 81 -0.757979 5 Li dyz + 110 -0.757979 6 Li dyz 139 0.757969 7 Li dyz + 20 -0.490035 1 Li dxz 79 0.490044 5 Li dxz + 108 -0.490041 6 Li dxz 137 0.490040 7 Li dxz + 28 -0.477201 1 Li dyz 87 0.477208 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.174528D+00 + MO Center= -4.0D-02, -6.5D-02, -3.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.826021 1 Li s 102 -3.768349 6 Li s + 131 -1.908342 7 Li s 7 -1.565294 1 Li px + 9 -1.568809 1 Li pz 8 -1.556693 1 Li py + 25 -1.405136 1 Li dxy 28 -1.351484 1 Li dyz + 26 -1.219629 1 Li dxz 10 -1.153872 1 Li s + + Vector 115 Occ=0.000000D+00 E= 1.174529D+00 + MO Center= 4.2D-02, -1.1D-02, 3.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.890415 6 Li s 73 -4.013240 5 Li s + 131 -3.485969 7 Li s 14 1.608795 1 Li s + 114 -1.398951 6 Li dxz 96 -1.368347 6 Li py + 95 1.342361 6 Li px 97 1.344803 6 Li pz + 85 -1.122250 5 Li dxz 143 -1.044515 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.174530D+00 + MO Center= -1.8D-03, 7.6D-02, 2.1D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.778163 7 Li s 73 5.632111 5 Li s + 124 1.336425 7 Li px 126 -1.332268 7 Li pz + 66 1.303709 5 Li px 125 -1.308651 7 Li py + 68 -1.299511 5 Li pz 145 1.287156 7 Li dyz + 67 1.274539 5 Li py 87 1.265836 5 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.235404D+00 + MO Center= 7.2D-06, 9.9D-06, 1.0D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.018581 1 Li s 65 4.019050 5 Li s + 94 4.019085 6 Li s 123 4.019174 7 Li s + 33 2.199727 2 H s 43 2.199726 3 H s + 53 2.199708 4 H s 150 2.199635 8 H s + 32 -1.738922 2 H s 42 -1.738924 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.295044D+00 + MO Center= 2.9D-01, 3.4D-01, -5.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.531917 5 Li s 73 -6.059611 5 Li s + 6 -5.499332 1 Li s 69 3.285227 5 Li s + 123 -3.203818 7 Li s 14 3.167797 1 Li s + 88 -2.285044 5 Li dzz 86 -2.210911 5 Li dyy + 83 -2.166465 5 Li dxx 131 1.842135 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.295045D+00 + MO Center= -5.7D-01, 1.5D-03, 1.0D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.641784 1 Li s 123 -8.660975 7 Li s + 14 -4.976741 1 Li s 131 4.985812 7 Li s + 10 2.695311 1 Li s 127 -2.701747 7 Li s + 24 -2.008907 1 Li dxx 141 2.012217 7 Li dxx + 27 -1.780211 1 Li dyy 144 1.784732 7 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.295047D+00 + MO Center= 2.8D-01, -3.5D-01, 5.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.499236 6 Li s 102 -6.040237 6 Li s + 123 -5.550434 7 Li s 6 -3.339070 1 Li s + 98 3.275209 6 Li s 131 3.192456 7 Li s + 117 -2.280140 6 Li dzz 115 -2.208601 6 Li dyy + 112 -2.152754 6 Li dxx 14 1.922475 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.312024D+00 + MO Center= -2.8D-01, -1.2D-01, 8.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.542745 1 Li px 124 -1.542481 7 Li px + 8 -1.184527 1 Li py 96 1.184078 6 Li py + 28 -1.176300 1 Li dyz 145 1.176344 7 Li dyz + 97 0.929400 6 Li pz 126 -0.929758 7 Li pz + 26 0.902770 1 Li dxz 114 -0.902840 6 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.312024D+00 + MO Center= 1.1D-01, -1.1D-01, -2.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.560192 1 Li pz 68 -1.559341 5 Li pz + 25 -1.189309 1 Li dxy 84 1.189444 5 Li dxy + 8 -1.090663 1 Li py 96 1.090105 6 Li py + 66 -1.059277 5 Li px 95 1.059087 6 Li px + 19 0.841873 1 Li dxy 78 -0.841973 5 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.312024D+00 + MO Center= 1.7D-01, 2.4D-01, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.407529 5 Li py 125 -1.407215 7 Li py + 97 -1.320395 6 Li pz 126 1.320477 7 Li pz + 66 -1.192481 5 Li px 95 1.192413 6 Li px + 85 -1.072994 5 Li dxz 143 1.073011 7 Li dxz + 113 1.006518 6 Li dxy 142 -1.006471 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.315209D+00 + MO Center= -1.2D-05, -7.7D-05, -3.3D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.493221 1 Li dxx 77 0.493214 5 Li dxx + 106 0.493246 6 Li dxx 135 0.493219 7 Li dxx + 37 -0.361581 2 H px 47 -0.361562 3 H px + 57 0.361596 4 H px 154 0.361550 8 H px + 21 -0.340346 1 Li dyy 80 -0.340312 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.315209D+00 + MO Center= -1.6D-04, -2.0D-05, 4.6D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.481258 1 Li dzz 82 0.481196 5 Li dzz + 111 0.481237 6 Li dzz 140 0.481283 7 Li dzz + 21 -0.373076 1 Li dyy 80 -0.373048 5 Li dyy + 109 -0.373016 6 Li dyy 138 -0.373046 7 Li dyy + 39 0.352822 2 H pz 49 -0.352805 3 H pz + + Vector 126 Occ=0.000000D+00 E= 1.375888D+00 + MO Center= -3.4D-01, -1.5D-01, 1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.752333 1 Li dyz 145 -0.752334 7 Li dyz + 18 0.603218 1 Li dxx 135 -0.603158 7 Li dxx + 7 -0.592490 1 Li px 124 0.592417 7 Li px + 26 -0.580060 1 Li dxz 114 0.580075 6 Li dxz + 22 -0.533793 1 Li dyz 139 0.533797 7 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.375888D+00 + MO Center= 8.3D-02, -1.1D-01, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.769597 1 Li dxy 84 -0.769621 5 Li dxy + 23 0.617025 1 Li dzz 82 -0.617040 5 Li dzz + 9 -0.606158 1 Li pz 68 0.605957 5 Li pz + 19 -0.546047 1 Li dxy 78 0.546060 5 Li dxy + 26 -0.534160 1 Li dxz 114 0.534172 6 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.375889D+00 + MO Center= 2.5D-01, 2.6D-01, 2.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.655320 5 Li dxz 143 -0.655329 7 Li dxz + 87 -0.645245 5 Li dyz 116 0.645248 6 Li dyz + 113 -0.630320 6 Li dxy 142 0.630310 7 Li dxy + 80 -0.525418 5 Li dyy 138 0.525415 7 Li dyy + 67 -0.516115 5 Li py 77 0.517361 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.482354D+00 + MO Center= 4.4D-01, 3.7D-01, 4.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.874068 1 Li s 6 4.787558 1 Li s + 131 -3.350320 7 Li s 73 -3.316623 5 Li s + 102 -2.207129 6 Li s 123 -1.808054 7 Li s + 65 -1.789726 5 Li s 24 -1.766784 1 Li dxx + 29 -1.765783 1 Li dzz 27 -1.733097 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.482356D+00 + MO Center= -2.8D-02, -6.3D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.426993 5 Li s 131 -7.113656 7 Li s + 65 4.006326 5 Li s 123 -3.836835 7 Li s + 86 -1.605438 5 Li dyy 144 1.555649 7 Li dyy + 33 -1.445863 2 H s 83 -1.405480 5 Li dxx + 88 -1.395629 5 Li dzz 53 1.384736 4 H s + + Vector 131 Occ=0.000000D+00 E= 1.482356D+00 + MO Center= -4.1D-01, 2.6D-01, -4.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.628358 6 Li s 94 4.653221 6 Li s + 131 -4.193136 7 Li s 73 -3.637912 5 Li s + 123 -2.261321 7 Li s 65 -1.962234 5 Li s + 117 -1.744831 6 Li dzz 112 -1.728499 6 Li dxx + 43 -1.679448 3 H s 115 -1.644803 6 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.533984D+00 + MO Center= -4.1D-05, 2.0D-05, 1.7D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.082312 1 Li s 65 14.081880 5 Li s + 94 14.081920 6 Li s 123 14.082486 7 Li s + 24 -4.671337 1 Li dxx 27 -4.671300 1 Li dyy + 29 -4.671273 1 Li dzz 83 -4.671108 5 Li dxx + 86 -4.671103 5 Li dyy 88 -4.671162 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.648732D+00 + MO Center= -5.5D-05, -3.6D-05, -3.3D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.735170 1 Li s 65 4.730860 5 Li s + 94 4.730671 6 Li s 123 4.731566 7 Li s + 24 -1.590120 1 Li dxx 27 -1.590117 1 Li dyy + 29 -1.590101 1 Li dzz 83 -1.588382 5 Li dxx + 86 -1.588388 5 Li dyy 88 -1.588420 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.686067D+00 + MO Center= -6.8D-01, -5.7D-01, -5.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.466752 1 Li s 14 13.360749 1 Li s + 24 -7.887238 1 Li dxx 27 -7.904329 1 Li dyy + 29 -7.901097 1 Li dzz 123 -7.006331 7 Li s + 65 -5.415952 5 Li s 131 -5.358421 7 Li s + 94 -5.047448 6 Li s 73 -4.140932 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.686094D+00 + MO Center= -2.3D-01, 7.1D-01, 4.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 15.931281 7 Li s 131 12.191718 7 Li s + 65 -10.393015 5 Li s 73 -7.950699 5 Li s + 141 -7.260859 7 Li dxx 144 -7.159606 7 Li dyy + 146 -7.191332 7 Li dzz 94 -6.755963 6 Li s + 102 -5.170484 6 Li s 83 4.788620 5 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.686099D+00 + MO Center= 9.1D-01, -1.4D-01, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.349368 6 Li s 65 -13.014598 5 Li s + 102 11.745988 6 Li s 73 -9.958756 5 Li s + 115 -6.982090 6 Li dyy 117 -6.968408 6 Li dzz + 112 -6.871900 6 Li dxx 86 5.939902 5 Li dyy + 88 5.926209 5 Li dzz 83 5.788946 5 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.597513D+00 + MO Center= 1.6D-05, 5.5D-06, 5.1D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.254404 2 H s 43 2.254411 3 H s + 53 2.254411 4 H s 150 2.254409 8 H s + 10 -1.559821 1 Li s 69 -1.559896 5 Li s + 98 -1.559931 6 Li s 127 -1.559905 7 Li s + 32 -1.353250 2 H s 42 -1.353249 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.687224D+00 + MO Center= 8.2D-01, -4.7D-01, -2.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.947408 7 Li s 14 -5.133411 1 Li s + 73 -3.061629 5 Li s 51 -2.122922 4 H s + 52 1.872851 4 H s 53 -1.627722 4 H s + 148 1.371145 8 H s 50 1.320841 4 H s + 149 -1.209622 8 H s 127 1.115094 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.687225D+00 + MO Center= -3.0D-01, -2.7D-01, 9.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.893024 5 Li s 14 -5.863842 1 Li s + 31 -2.108584 2 H s 32 1.860204 2 H s + 33 -1.616727 2 H s 148 1.566305 8 H s + 149 -1.381787 8 H s 102 -1.324972 6 Li s + 30 1.311920 2 H s 150 1.200955 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.687225D+00 + MO Center= -5.2D-01, 7.5D-01, -6.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.508537 6 Li s 14 -3.671671 1 Li s + 131 -3.248397 7 Li s 41 -2.272765 3 H s + 42 2.005052 3 H s 43 -1.742640 3 H s + 73 -1.588467 5 Li s 40 1.414070 3 H s + 98 1.193896 6 Li s 148 0.980700 8 H s + + Vector 141 Occ=0.000000D+00 E= 4.136650D+00 + MO Center= -2.7D-01, -2.5D-01, -3.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.465301 1 Li s 10 1.748378 1 Li s + 73 -1.650683 5 Li s 6 -1.214002 1 Li s + 131 -0.985016 7 Li s 69 -0.832862 5 Li s + 102 -0.829602 6 Li s 149 0.723115 8 H s + 65 0.578303 5 Li s 45 0.568199 3 H py + + Vector 142 Occ=0.000000D+00 E= 4.136650D+00 + MO Center= 2.8D-01, 2.5D-01, -9.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.092078 5 Li s 102 -1.873287 6 Li s + 131 -1.746599 7 Li s 69 1.559753 5 Li s + 65 -1.082987 5 Li s 98 -0.944959 6 Li s + 127 -0.881098 7 Li s 94 0.656120 6 Li s + 32 0.645064 2 H s 153 0.638429 8 H pz + + Vector 143 Occ=0.000000D+00 E= 4.136650D+00 + MO Center= -4.5D-03, 5.5D-03, 4.6D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.877273 7 Li s 102 2.846522 6 Li s + 127 -1.451349 7 Li s 98 1.435833 6 Li s + 123 1.007727 7 Li s 94 -0.996953 6 Li s + 52 -0.600237 4 H s 42 0.593819 3 H s + 151 -0.551726 8 H px 34 -0.548886 2 H px + + Vector 144 Occ=0.000000D+00 E= 4.140493D+00 + MO Center= 4.9D-01, 1.8D-01, -1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.745624 1 Li px 124 -0.745413 7 Li px + 54 -0.622263 4 H px 151 0.622041 8 H px + 8 -0.552140 1 Li py 96 0.551956 6 Li py + 57 0.480028 4 H px 154 -0.479860 8 H px + 45 0.460803 3 H py 152 -0.460601 8 H py + + Vector 145 Occ=0.000000D+00 E= 4.140493D+00 + MO Center= -2.6D-01, 2.3D-01, 4.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.725601 1 Li pz 68 -0.725385 5 Li pz + 36 -0.605564 2 H pz 153 0.605344 8 H pz + 66 -0.576434 5 Li px 95 0.576389 6 Li px + 8 -0.522123 1 Li py 96 0.521998 6 Li py + 34 -0.481051 2 H px 44 0.481093 3 H px + + Vector 146 Occ=0.000000D+00 E= 4.140493D+00 + MO Center= -2.3D-01, -4.1D-01, -3.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.686961 5 Li py 125 -0.686946 7 Li py + 97 -0.646454 6 Li pz 126 0.646416 7 Li pz + 35 0.573309 2 H py 55 -0.573309 4 H py + 46 -0.539458 3 H pz 56 0.539501 4 H pz + 66 -0.499699 5 Li px 95 0.499715 6 Li px + + Vector 147 Occ=0.000000D+00 E= 4.214903D+00 + MO Center= 3.7D-05, 8.2D-06, 6.7D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.530841 2 H px 44 0.530851 3 H px + 54 -0.530725 4 H px 151 -0.530832 8 H px + 37 -0.445971 2 H px 47 -0.445981 3 H px + 57 0.445866 4 H px 154 0.445960 8 H px + 35 -0.326989 2 H py 45 0.327001 3 H py + + Vector 148 Occ=0.000000D+00 E= 4.214903D+00 + MO Center= -1.9D-05, 1.6D-05, 1.4D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.495275 2 H pz 46 -0.495337 3 H pz + 56 -0.495234 4 H pz 153 0.495280 8 H pz + 35 0.424118 2 H py 45 -0.424070 3 H py + 55 0.424144 4 H py 152 -0.424114 8 H py + 39 -0.416089 2 H pz 49 0.416143 3 H pz + + Vector 149 Occ=0.000000D+00 E= 4.216982D+00 + MO Center= 7.0D-01, 5.9D-01, 5.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.977084 8 H s 6 1.464394 1 Li s + 52 -0.866457 4 H s 150 -0.861806 8 H s + 7 0.674174 1 Li px 42 -0.665945 3 H s + 8 0.653311 1 Li py 151 0.645182 8 H px + 123 -0.641818 7 Li s 9 0.630300 1 Li pz + + Vector 150 Occ=0.000000D+00 E= 4.216983D+00 + MO Center= 4.7D-02, -6.0D-02, -8.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.662619 4 H s 42 1.567414 3 H s + 123 -1.231468 7 Li s 94 1.160983 6 Li s + 53 0.724750 4 H s 43 -0.683228 3 H s + 126 0.654132 7 Li pz 97 -0.635930 6 Li pz + 56 0.598160 4 H pz 46 -0.576139 3 H pz + + Vector 151 Occ=0.000000D+00 E= 4.216983D+00 + MO Center= -7.5D-01, -5.3D-01, 3.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.928625 2 H s 65 1.428518 5 Li s + 42 -1.036973 3 H s 33 -0.840681 2 H s + 94 -0.768054 6 Li s 52 -0.678669 4 H s + 66 -0.677596 5 Li px 34 -0.642053 2 H px + 67 -0.640320 5 Li py 35 -0.618343 2 H py + + Vector 152 Occ=0.000000D+00 E= 4.246042D+00 + MO Center= -5.0D-05, -3.0D-05, -2.0D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.178402 2 H s 43 1.178396 3 H s + 53 1.178385 4 H s 150 1.178351 8 H s + 32 -1.058903 2 H s 42 -1.058891 3 H s + 52 -1.058867 4 H s 149 -1.058805 8 H s + 6 1.020828 1 Li s 65 1.020754 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.482361D+00 + MO Center= -7.9D-01, -4.0D-01, -4.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.925578 1 Li s 14 -1.809822 1 Li s + 123 -1.745167 7 Li s 1 -1.374564 1 Li s + 2 1.328445 1 Li s 131 1.079488 7 Li s + 10 -0.876995 1 Li s 118 0.819965 7 Li s + 119 -0.792454 7 Li s 18 -0.629687 1 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.482361D+00 + MO Center= 4.4D-02, 7.6D-01, -7.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.475627 5 Li s 123 -2.296797 7 Li s + 73 -1.531107 5 Li s 131 1.420554 7 Li s + 60 -1.163173 5 Li s 61 1.124150 5 Li s + 118 1.079146 7 Li s 119 -1.042943 7 Li s + 6 -0.753171 1 Li s 69 -0.742114 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.482361D+00 + MO Center= 7.4D-01, -3.6D-01, 4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.924155 6 Li s 102 -1.808612 6 Li s + 65 -1.657051 5 Li s 89 -1.373906 6 Li s + 90 1.327814 6 Li s 73 1.024905 5 Li s + 123 -0.951308 7 Li s 98 -0.876568 6 Li s + 60 0.778563 5 Li s 61 -0.752444 5 Li s + + Vector 156 Occ=0.000000D+00 E= 4.640914D+00 + MO Center= -5.1D-06, -4.4D-06, -1.9D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.932298 1 Li s 65 0.932287 5 Li s + 94 0.932297 6 Li s 123 0.932297 7 Li s + 1 -0.769818 1 Li s 60 -0.769810 5 Li s + 89 -0.769812 6 Li s 118 -0.769813 7 Li s + 2 0.699146 1 Li s 61 0.699136 5 Li s center of mass -------------- - x = -0.00000021 y = -0.00000023 z = -0.00000012 + x = -0.00000092 y = -0.00000072 z = -0.00000025 moments of inertia (a.u.) ------------------ - 220.183171427312 0.000034282255 -0.000002307709 - 0.000034282255 220.183180147112 -0.000001962069 - -0.000002307709 -0.000001962069 220.183181963731 + 217.148388645782 -0.000094885392 -0.000131603780 + -0.000094885392 217.148345048760 -0.000167807467 + -0.000131603780 -0.000167807467 217.148328681035 Multipole analysis of the density --------------------------------- @@ -10016,18 +18192,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000002 0.000000 0.000000 -0.000002 - 1 0 1 0 -0.000002 0.000000 0.000000 -0.000003 - 1 0 0 1 -0.000004 -0.000001 -0.000001 -0.000001 + 1 1 0 0 -0.000007 0.000001 0.000001 -0.000010 + 1 0 1 0 -0.000005 0.000002 0.000002 -0.000008 + 1 0 0 1 -0.000003 -0.000000 -0.000000 -0.000003 - 2 2 0 0 -16.828553 -36.727868 -36.727868 56.627184 - 2 1 1 0 0.000016 0.000016 0.000016 -0.000016 - 2 1 0 1 -0.000001 -0.000003 -0.000003 0.000005 - 2 0 2 0 -16.828555 -36.727869 -36.727869 56.627182 - 2 0 1 1 -0.000001 -0.000003 -0.000003 0.000005 - 2 0 0 2 -16.828556 -36.727869 -36.727869 56.627182 + 2 2 0 0 -16.930943 -36.409686 -36.409686 55.888429 + 2 1 1 0 -0.000008 -0.000028 -0.000028 0.000047 + 2 1 0 1 -0.000013 -0.000040 -0.000040 0.000067 + 2 0 2 0 -16.930935 -36.409688 -36.409688 55.888441 + 2 0 1 1 -0.000019 -0.000054 -0.000054 0.000089 + 2 0 0 2 -16.930931 -36.409687 -36.409687 55.888444 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 23.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -10043,28 +18280,360 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.822096 -1.822096 -1.822096 0.000180 0.000180 0.000180 - 2 h -2.048581 -2.048581 2.048582 -0.001273 -0.001273 0.001273 - 3 h -2.048582 2.048582 -2.048582 -0.001273 0.001273 -0.001273 - 4 h 2.048582 -2.048583 -2.048582 0.001273 -0.001273 -0.001273 - 5 li 1.822096 1.822096 -1.822097 -0.000180 -0.000180 0.000180 - 6 li 1.822097 -1.822097 1.822096 -0.000180 0.000180 -0.000180 - 7 li -1.822097 1.822096 1.822096 0.000180 -0.000180 -0.000180 - 8 h 2.048583 2.048583 2.048583 0.001273 0.001273 0.001273 + 1 li -1.808769 -1.808771 -1.808771 0.000821 0.000821 0.000821 + 2 h -2.038918 -2.038917 2.038916 -0.001071 -0.001071 0.001071 + 3 h -2.038919 2.038917 -2.038917 -0.001071 0.001071 -0.001071 + 4 h 2.038918 -2.038919 -2.038919 0.001071 -0.001071 -0.001071 + 5 li 1.808766 1.808766 -1.808765 -0.000821 -0.000821 0.000821 + 6 li 1.808766 -1.808766 1.808768 -0.000821 0.000821 -0.000821 + 7 li -1.808767 1.808767 1.808767 0.000821 -0.000821 -0.000821 + 8 h 2.038923 2.038922 2.038921 0.001071 0.001071 0.001071 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.25 | + | CPU | 0.00 | 0.55 | ---------------------------------------- - | WALL | 0.01 | 6.25 | + | WALL | 0.00 | 0.55 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -30.25348591 -3.0D-03 0.00127 0.00091 0.06635 0.09325 249.6 - +@ 4 -30.25370001 -2.4D-04 0.00015 0.00007 0.01433 0.01984 31.4 + ok ok + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.04338 0.00015 + 2 Stretch 1 3 2.04338 0.00015 + 3 Stretch 1 4 2.04338 0.00015 + 4 Stretch 1 5 2.70725 0.00005 + 5 Stretch 1 6 2.70725 0.00005 + 6 Stretch 1 7 2.70726 0.00005 + 7 Stretch 2 6 2.04338 0.00015 + 8 Stretch 2 7 2.04338 0.00015 + 9 Stretch 3 5 2.04338 0.00015 + 10 Stretch 3 7 2.04338 0.00015 + 11 Stretch 4 5 2.04338 0.00015 + 12 Stretch 4 6 2.04338 0.00015 + 13 Stretch 5 6 2.70725 0.00005 + 14 Stretch 5 7 2.70725 0.00005 + 15 Stretch 5 8 2.04338 0.00015 + 16 Stretch 6 7 2.70725 0.00005 + 17 Stretch 6 8 2.04338 0.00015 + 18 Stretch 7 8 2.04338 0.00015 + 19 Bend 1 2 6 82.97329 -0.00010 + 20 Bend 1 2 7 82.97332 -0.00010 + 21 Bend 1 3 5 82.97324 -0.00010 + 22 Bend 1 3 7 82.97329 -0.00010 + 23 Bend 1 4 5 82.97323 -0.00010 + 24 Bend 1 4 6 82.97324 -0.00010 + 25 Bend 1 5 3 48.51341 0.00005 + 26 Bend 1 5 4 48.51340 0.00005 + 27 Bend 1 5 6 60.00005 0.00000 + 28 Bend 1 5 7 60.00007 0.00000 + 29 Bend 1 5 8 94.83543 0.00006 + 30 Bend 1 6 2 48.51338 0.00005 + 31 Bend 1 6 4 48.51338 0.00005 + 32 Bend 1 6 5 60.00003 0.00000 + 33 Bend 1 6 7 60.00006 0.00000 + 34 Bend 1 6 8 94.83539 0.00006 + 35 Bend 1 7 2 48.51337 0.00005 + 36 Bend 1 7 3 48.51338 0.00005 + 37 Bend 1 7 5 60.00002 0.00000 + 38 Bend 1 7 6 60.00003 0.00000 + 39 Bend 1 7 8 94.83534 0.00006 + 40 Bend 2 1 3 96.61665 0.00008 + 41 Bend 2 1 4 96.61672 0.00008 + 42 Bend 2 1 5 94.83509 0.00006 + 43 Bend 2 1 6 48.51332 0.00005 + 44 Bend 2 1 7 48.51331 0.00005 + 45 Bend 2 6 4 96.61679 0.00008 + 46 Bend 2 6 5 94.83521 0.00006 + 47 Bend 2 6 7 48.51339 0.00005 + 48 Bend 2 6 8 96.61689 0.00008 + 49 Bend 2 7 3 96.61677 0.00008 + 50 Bend 2 7 5 94.83522 0.00006 + 51 Bend 2 7 6 48.51339 0.00005 + 52 Bend 2 7 8 96.61686 0.00008 + 53 Bend 3 1 4 96.61675 0.00008 + 54 Bend 3 1 5 48.51336 0.00005 + 55 Bend 3 1 6 94.83512 0.00006 + 56 Bend 3 1 7 48.51333 0.00005 + 57 Bend 3 5 4 96.61682 0.00008 + 58 Bend 3 5 6 94.83526 0.00006 + 59 Bend 3 5 7 48.51341 0.00005 + 60 Bend 3 5 8 96.61691 0.00008 + 61 Bend 3 7 5 48.51341 0.00005 + 62 Bend 3 7 6 94.83525 0.00006 + 63 Bend 3 7 8 96.61685 0.00008 + 64 Bend 4 1 5 48.51338 0.00005 + 65 Bend 4 1 6 48.51338 0.00005 + 66 Bend 4 1 7 94.83516 0.00006 + 67 Bend 4 5 6 48.51344 0.00005 + 68 Bend 4 5 7 94.83529 0.00006 + 69 Bend 4 5 8 96.61691 0.00008 + 70 Bend 4 6 5 48.51343 0.00005 + 71 Bend 4 6 7 94.83527 0.00006 + 72 Bend 4 6 8 96.61686 0.00008 + 73 Bend 5 1 6 59.99993 -0.00000 + 74 Bend 5 1 7 59.99992 -0.00000 + 75 Bend 5 3 7 82.97318 -0.00010 + 76 Bend 5 4 6 82.97313 -0.00010 + 77 Bend 5 6 7 60.00000 -0.00000 + 78 Bend 5 6 8 48.51344 0.00005 + 79 Bend 5 7 6 60.00000 -0.00000 + 80 Bend 5 7 8 48.51343 0.00005 + 81 Bend 5 8 6 82.97310 -0.00010 + 82 Bend 5 8 7 82.97307 -0.00010 + 83 Bend 6 1 7 59.99992 -0.00000 + 84 Bend 6 2 7 82.97323 -0.00010 + 85 Bend 6 5 7 60.00001 0.00000 + 86 Bend 6 5 8 48.51347 0.00005 + 87 Bend 6 7 8 48.51346 0.00005 + 88 Bend 6 8 7 82.97305 -0.00010 + 89 Bend 7 5 8 48.51350 0.00005 + 90 Bend 7 6 8 48.51349 0.00005 + 91 Torsion 1 2 6 4 -6.87036 -0.00009 + 92 Torsion 1 2 6 5 41.87126 -0.00004 + 93 Torsion 1 2 6 7 83.74248 -0.00008 + 94 Torsion 1 2 6 8 90.61290 0.00002 + 95 Torsion 1 2 7 3 6.87038 0.00009 + 96 Torsion 1 2 7 5 -41.87123 0.00004 + 97 Torsion 1 2 7 6 -83.74244 0.00008 + 98 Torsion 1 2 7 8 -90.61286 -0.00002 + 99 Torsion 1 3 5 4 6.87038 0.00009 + 100 Torsion 1 3 5 6 -41.87127 0.00004 + 101 Torsion 1 3 5 7 -83.74246 0.00008 + 102 Torsion 1 3 5 8 -90.61294 -0.00002 + 103 Torsion 1 3 7 2 -6.87038 -0.00009 + 104 Torsion 1 3 7 5 83.74240 -0.00008 + 105 Torsion 1 3 7 6 41.87121 -0.00004 + 106 Torsion 1 3 7 8 90.61287 0.00002 + 107 Torsion 1 4 5 3 -6.87038 -0.00009 + 108 Torsion 1 4 5 6 83.74241 -0.00008 + 109 Torsion 1 4 5 7 41.87123 -0.00004 + 110 Torsion 1 4 5 8 90.61293 0.00002 + 111 Torsion 1 4 6 2 6.87036 0.00009 + 112 Torsion 1 4 6 5 -83.74240 0.00008 + 113 Torsion 1 4 6 7 -41.87123 0.00004 + 114 Torsion 1 4 6 8 -90.61292 -0.00002 + 115 Torsion 1 5 3 7 83.74246 -0.00008 + 116 Torsion 1 5 4 6 -83.74241 0.00008 + 117 Torsion 1 5 6 2 -35.26443 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267 Torsion 5 1 3 7 -83.74233 0.00008 + 268 Torsion 5 1 4 6 83.74229 -0.00008 + 269 Torsion 5 1 6 7 70.52874 -0.00000 + 270 Torsion 5 1 6 8 35.26432 -0.00000 + 271 Torsion 5 1 7 6 -70.52876 0.00000 + 272 Torsion 5 1 7 8 -35.26436 0.00000 + 273 Torsion 5 3 1 6 41.87119 -0.00004 + 274 Torsion 5 3 1 7 83.74233 -0.00008 + 275 Torsion 5 3 7 6 -41.87119 0.00004 + 276 Torsion 5 3 7 8 6.87047 0.00009 + 277 Torsion 5 4 1 6 -83.74229 0.00008 + 278 Torsion 5 4 1 7 -41.87114 0.00004 + 279 Torsion 5 4 6 7 41.87117 -0.00004 + 280 Torsion 5 4 6 8 -6.87052 -0.00009 + 281 Torsion 5 6 1 7 -70.52874 0.00000 + 282 Torsion 5 6 2 7 -41.87121 0.00004 + 283 Torsion 5 6 7 8 -59.29919 -0.00006 + 284 Torsion 5 6 8 7 83.74226 -0.00008 + 285 Torsion 5 7 1 6 70.52876 -0.00000 + 286 Torsion 5 7 2 6 41.87122 -0.00004 + 287 Torsion 5 7 6 8 59.29919 0.00006 + 288 Torsion 5 7 8 6 -83.74229 0.00008 + 289 Torsion 5 8 6 7 -83.74226 0.00008 + 290 Torsion 5 8 7 6 83.74229 -0.00008 + 291 Torsion 6 1 2 7 83.74237 -0.00008 + 292 Torsion 6 1 3 7 -41.87114 0.00004 + 293 Torsion 6 1 5 7 -70.52874 0.00000 + 294 Torsion 6 1 5 8 -35.26434 0.00000 + 295 Torsion 6 1 7 8 35.26440 -0.00000 + 296 Torsion 6 2 1 7 -83.74237 0.00008 + 297 Torsion 6 2 7 8 -6.87042 -0.00009 + 298 Torsion 6 4 1 7 41.87115 -0.00004 + 299 Torsion 6 4 5 7 -41.87118 0.00004 + 300 Torsion 6 4 5 8 6.87052 0.00009 + 301 Torsion 6 5 1 7 70.52874 -0.00000 + 302 Torsion 6 5 3 7 41.87119 -0.00004 + 303 Torsion 6 5 7 8 59.29922 0.00006 + 304 Torsion 6 5 8 7 -83.74224 0.00008 + 305 Torsion 6 7 5 8 -59.29922 -0.00006 + 306 Torsion 6 8 5 7 83.74224 -0.00008 + 307 Torsion 7 1 5 8 35.26440 -0.00000 + 308 Torsion 7 1 6 8 -35.26443 0.00000 + 309 Torsion 7 2 6 8 6.87042 0.00009 + 310 Torsion 7 3 5 8 -6.87048 -0.00009 + 311 Torsion 7 5 6 8 -59.29927 -0.00006 + 312 Torsion 7 6 5 8 59.29927 0.00006 + + Restricting large step in mode 1 eval= 2.7D-03 step= 3.1D-01 new= 3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -10097,9 +18666,9 @@ 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 -------------- @@ -10124,7 +18693,7 @@ 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. @@ -10136,955 +18705,1642 @@ 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: 247.6 - Time prior to 1st pass: 247.6 + Time after variat. SCF: 31.9 + Time prior to 1st pass: 31.9 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000225184403 + Grid integrated density: 16.000223482648 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2537602750 -5.29D+01 4.87D-04 7.09D-05 250.8 - Grid integrated density: 16.000223910040 + d= 0,ls=0.0,diis 1 -30.2538893766 -5.29D+01 1.07D-03 1.16D-04 32.2 + Grid integrated density: 16.000221614352 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2537730803 -1.28D-05 9.15D-05 1.06D-05 253.9 - Grid integrated density: 16.000224356599 + d= 0,ls=0.0,diis 2 -30.2538780311 1.13D-05 5.75D-04 6.90D-05 32.5 + Grid integrated density: 16.000223339656 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2537747541 -1.67D-06 7.31D-05 1.74D-06 257.1 - Grid integrated density: 16.000224236672 + d= 0,ls=0.0,diis 3 -30.2539121582 -3.41D-05 1.26D-04 9.27D-06 32.8 + Grid integrated density: 16.000222938503 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2537751132 -3.59D-07 2.19D-05 4.29D-08 260.3 - Grid integrated density: 16.000224190357 + d= 0,ls=0.0,diis 4 -30.2539101372 2.02D-06 6.26D-05 6.35D-08 33.1 + Grid integrated density: 16.000222930603 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2537751267 -1.34D-08 6.72D-06 1.46D-08 263.4 + d= 0,ls=0.0,diis 5 -30.2539155578 -5.42D-06 4.38D-05 2.96D-08 33.4 + Grid integrated density: 16.000222936119 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 6 -30.2539101484 5.41D-06 1.94D-05 7.72D-09 33.7 + Grid integrated density: 16.000222941427 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -30.2539101527 -4.36D-09 1.08D-05 3.05D-09 34.0 + Grid integrated density: 16.000222940795 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 8 -30.2539101541 -1.37D-09 4.51D-06 1.50D-09 34.3 - Total DFT energy = -30.253775126693 - One electron energy = -86.900215421934 - Coulomb energy = 40.395684976085 - Exchange-Corr. energy = -6.400939804771 - Nuclear repulsion energy = 22.651695123927 + Total DFT energy = -30.253910154124 + One electron energy = -86.918547226186 + Coulomb energy = 40.398794469095 + Exchange-Corr. energy = -6.400583336300 + Nuclear repulsion energy = 22.666425939266 - Numeric. integr. density = 16.000224190357 + Numeric. integr. density = 16.000222940795 - Total iterative time = 15.9s + Total iterative time = 2.4s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.616008D+00 - MO Center= 5.8D-06, -5.3D-06, -5.4D-05, r^2= 2.9D+00 + Vector 1 Occ=2.000000D+00 E=-1.616703D+00 + MO Center= -7.0D-05, -7.9D-05, 1.5D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.292370 1 Li s 60 0.292371 5 Li s - 89 0.292356 6 Li s 118 0.292352 7 Li s - 2 0.218727 1 Li s 61 0.218727 5 Li s - 90 0.218717 6 Li s 119 0.218714 7 Li s + 1 0.292381 1 Li s 60 0.292336 5 Li s + 89 0.292365 6 Li s 118 0.292362 7 Li s + 2 0.218685 1 Li s 61 0.218652 5 Li s + 90 0.218673 6 Li s 119 0.218670 7 Li s + 6 0.051443 1 Li s 65 0.051432 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.615128D+00 - MO Center= 6.9D-02, 6.9D-02, -9.6D-01, r^2= 2.0D+00 + Vector 2 Occ=2.000000D+00 E=-1.615807D+00 + MO Center= -6.2D-01, -7.4D-01, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.428954 5 Li s 1 0.399381 1 Li s - 61 -0.315341 5 Li s 2 0.293600 1 Li s + 1 0.498634 1 Li s 2 0.366456 1 Li s + 89 -0.233667 6 Li s 118 -0.185496 7 Li s + 90 -0.171726 6 Li s 14 0.151742 1 Li s + 119 -0.136325 7 Li s 60 -0.079508 5 Li s + 102 -0.071159 6 Li s 10 0.058315 1 Li s - Vector 3 Occ=2.000000D+00 E=-1.615128D+00 - MO Center= 1.8D-01, -3.1D-01, 3.0D-02, r^2= 2.8D+00 + Vector 3 Occ=2.000000D+00 E=-1.615807D+00 + MO Center= 2.9D-03, -2.4D-03, 9.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.363782 6 Li s 1 -0.308693 1 Li s - 60 -0.267115 5 Li s 90 0.267430 6 Li s - 2 -0.226932 1 Li s 118 0.212058 7 Li s - 61 -0.196366 5 Li s 119 0.155892 7 Li s + 89 0.413776 6 Li s 118 -0.412635 7 Li s + 90 0.304092 6 Li s 119 -0.303254 7 Li s + 102 0.125989 6 Li s 131 -0.125733 7 Li s + 98 0.048403 6 Li s 127 -0.048290 7 Li s + 112 -0.040353 6 Li dxx 115 -0.040432 6 Li dyy - Vector 4 Occ=2.000000D+00 E=-1.615128D+00 - MO Center= -2.5D-01, 2.4D-01, 9.3D-01, r^2= 1.9D+00 + Vector 4 Occ=2.000000D+00 E=-1.615807D+00 + MO Center= 6.2D-01, 7.4D-01, -4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.461319 7 Li s 89 -0.354076 6 Li s - 119 0.339133 7 Li s 90 -0.260295 6 Li s + 60 0.500383 5 Li s 61 0.367742 5 Li s + 118 -0.230862 7 Li s 89 -0.179335 6 Li s + 119 -0.169665 7 Li s 73 0.152311 5 Li s + 90 -0.131797 6 Li s 1 -0.090135 1 Li s + 131 -0.070383 7 Li s 2 -0.066241 1 Li s - Vector 5 Occ=2.000000D+00 E=-1.888243D-01 - MO Center= -1.1D-06, -1.1D-06, -1.2D-06, r^2= 3.9D+00 + Vector 5 Occ=2.000000D+00 E=-1.895180D-01 + MO Center= -6.7D-06, -4.6D-06, -1.6D-06, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.157955 1 Li s 65 0.157956 5 Li s - 94 0.157947 6 Li s 123 0.157947 7 Li s + 6 0.160351 1 Li s 65 0.160343 5 Li s + 94 0.160347 6 Li s 123 0.160346 7 Li s + 32 0.123328 2 H s 42 0.123330 3 H s + 52 0.123330 4 H s 149 0.123322 8 H s + 31 0.120252 2 H s 41 0.120251 3 H s - Vector 6 Occ=2.000000D+00 E=-1.349651D-01 - MO Center= 2.4D-02, -2.3D-02, -9.4D-01, r^2= 4.1D+00 + Vector 6 Occ=2.000000D+00 E=-1.358311D-01 + MO Center= -5.8D-01, -7.3D-01, 5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.271055 4 H s 42 0.264322 3 H s - 127 -0.221854 7 Li s 98 0.216329 6 Li s - 51 -0.195759 4 H s 41 0.190897 3 H s + 69 0.361552 5 Li s 32 0.331446 2 H s + 31 0.233925 2 H s 73 0.179736 5 Li s + 127 -0.163878 7 Li s 30 0.149343 2 H s + 52 -0.150027 4 H s 65 -0.143871 5 Li s + 98 -0.111717 6 Li s 51 -0.105878 4 H s - Vector 7 Occ=2.000000D+00 E=-1.349651D-01 - MO Center= -4.2D-01, -4.0D-01, 9.9D-02, r^2= 4.7D+00 + Vector 7 Occ=2.000000D+00 E=-1.358311D-01 + MO Center= -1.9D-01, 2.0D-01, -9.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.266119 2 H s 69 0.218080 5 Li s - 31 0.192181 2 H s 42 -0.181140 3 H s - 52 -0.177116 4 H s + 98 0.325611 6 Li s 42 0.298311 3 H s + 127 -0.264261 7 Li s 52 -0.241866 4 H s + 41 0.210535 3 H s 51 -0.170690 4 H s + 102 0.162796 6 Li s 40 0.134411 3 H s + 131 -0.133082 7 Li s 94 -0.129484 6 Li s - Vector 8 Occ=2.000000D+00 E=-1.349650D-01 - MO Center= 3.9D-01, 4.2D-01, 8.4D-01, r^2= 4.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.358310D-01 + MO Center= 7.7D-01, 5.4D-01, 4.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.314661 8 H s 10 0.257963 1 Li s - 148 0.227233 8 H s 32 -0.191793 2 H s - 69 -0.157267 5 Li s + 10 0.352685 1 Li s 149 0.323386 8 H s + 148 0.228242 8 H s 127 -0.191671 7 Li s + 52 -0.175573 4 H s 14 0.171992 1 Li s + 147 0.145714 8 H s 6 -0.140297 1 Li s + 51 -0.123910 4 H s 98 -0.121120 6 Li s - Vector 9 Occ=0.000000D+00 E=-4.030687D-02 - MO Center= 1.0D-05, 6.8D-06, 1.5D-04, r^2= 2.9D+01 + Vector 9 Occ=0.000000D+00 E=-5.206651D-02 + MO Center= -3.5D-04, 2.4D-04, 7.2D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.197585 6 Li s 131 0.197181 7 Li s - 73 0.190923 5 Li s 14 0.189586 1 Li s - 6 0.163123 1 Li s 65 0.163114 5 Li s - 94 0.163090 6 Li s 123 0.163099 7 Li s + 11 0.312995 1 Li px 12 0.312774 1 Li py + 13 0.312675 1 Li pz 70 -0.312974 5 Li px + 71 -0.313175 5 Li py 72 0.312782 5 Li pz + 99 -0.313250 6 Li px 100 0.313179 6 Li py + 101 -0.313550 6 Li pz 128 0.313736 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.167570D-02 - MO Center= 4.0D-02, -4.0D-02, 1.8D+00, r^2= 2.7D+01 + Vector 10 Occ=0.000000D+00 E=-4.487775D-02 + MO Center= -1.2D+00, 1.1D+00, 1.6D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.141739 6 Li s 131 -5.027069 7 Li s - 98 -1.510767 6 Li s 127 1.477072 7 Li s - 99 0.597415 6 Li px 100 -0.597252 6 Li py - 128 0.587722 7 Li px 129 -0.587557 7 Li py - 103 -0.487124 6 Li px 104 0.486996 6 Li py + 127 4.350390 7 Li s 131 -3.702623 7 Li s + 98 -1.981673 6 Li s 102 1.643958 6 Li s + 10 -1.324643 1 Li s 129 -1.319528 7 Li py + 128 1.294877 7 Li px 130 -1.236013 7 Li pz + 14 1.173376 1 Li s 69 -1.044540 5 Li s - Vector 11 Occ=0.000000D+00 E=-3.167538D-02 - MO Center= 2.0D-01, 2.8D-01, -1.6D-02, r^2= 3.1D+01 + Vector 11 Occ=0.000000D+00 E=-4.487553D-02 + MO Center= 5.1D-01, -1.8D+00, 3.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.067960 5 Li s 131 -3.665435 7 Li s - 102 -3.503919 6 Li s 14 3.101479 1 Li s - 69 -1.193219 5 Li s 127 1.074959 7 Li s - 98 1.027715 6 Li s 10 -0.908771 1 Li s - 72 -0.572214 5 Li pz 130 -0.538247 7 Li pz + 98 3.809099 6 Li s 102 -3.227361 6 Li s + 10 -3.065880 1 Li s 14 2.588794 1 Li s + 101 -1.281558 6 Li pz 69 -1.245786 5 Li s + 99 -1.125812 6 Li px 13 -1.106292 1 Li pz + 73 1.022886 5 Li s 100 0.964075 6 Li py - Vector 12 Occ=0.000000D+00 E=-3.167506D-02 - MO Center= -2.4D-01, -2.4D-01, -1.8D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.487460D-02 + MO Center= 7.4D-01, 6.2D-01, -1.9D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.420030 1 Li s 73 -4.734627 5 Li s - 10 -1.586605 1 Li s 69 1.385855 5 Li s - 11 -0.618015 1 Li px 12 -0.618669 1 Li py - 70 -0.560256 5 Li px 71 -0.560916 5 Li py - 15 0.503144 1 Li px 16 0.503870 1 Li py + 69 4.077054 5 Li s 73 -3.456395 5 Li s + 10 -2.851759 1 Li s 14 2.391705 1 Li s + 71 -1.296707 5 Li py 70 -1.242144 5 Li px + 72 1.070155 5 Li pz 12 -1.007667 1 Li py + 11 -0.953112 1 Li px 98 -0.919369 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.319469D-02 - MO Center= 3.0D-04, 1.9D-04, -1.1D-04, r^2= 4.2D+01 + Vector 13 Occ=0.000000D+00 E=-2.301036D-02 + MO Center= 9.4D-01, 1.2D+00, 1.0D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.502251 1 Li px 74 -0.503025 5 Li px - 103 -0.503257 6 Li px 16 -0.499861 1 Li py - 75 0.500070 5 Li py 132 0.501955 7 Li px - 104 -0.499313 6 Li py 133 0.500385 7 Li py - 11 0.252698 1 Li px 70 -0.252951 5 Li px + 14 -1.792528 1 Li s 10 1.639511 1 Li s + 150 -1.584150 8 H s 102 0.760602 6 Li s + 98 -0.702666 6 Li s 43 0.678570 3 H s + 128 0.681465 7 Li px 72 0.674559 5 Li pz + 100 0.660676 6 Li py 73 0.559555 5 Li s - Vector 14 Occ=0.000000D+00 E=-1.319457D-02 - MO Center= 5.7D-05, 2.0D-05, 3.6D-03, r^2= 4.2D+01 + Vector 14 Occ=0.000000D+00 E=-2.300909D-02 + MO Center= -1.3D+00, 3.3D-01, -6.0D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.582724 6 Li pz 134 -0.582758 7 Li pz - 17 0.574841 1 Li pz 76 0.574872 5 Li pz - 16 -0.293282 1 Li py 75 0.293224 5 Li py - 101 -0.292303 6 Li pz 130 -0.292309 7 Li pz - 13 0.289924 1 Li pz 104 -0.290281 6 Li py + 102 1.489529 6 Li s 98 -1.480808 6 Li s + 43 1.421990 3 H s 73 -1.116988 5 Li s + 69 1.061797 5 Li s 33 -1.024091 2 H s + 12 -0.651622 1 Li py 130 0.596898 7 Li pz + 127 0.570419 7 Li s 103 -0.566558 6 Li px - Vector 15 Occ=0.000000D+00 E=-1.258189D-02 - MO Center= 3.6D-01, 3.6D-01, 1.9D+00, r^2= 4.4D+01 + Vector 15 Occ=0.000000D+00 E=-2.300873D-02 + MO Center= 3.8D-01, -1.6D+00, -4.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.549366 1 Li s 73 -3.766940 5 Li s - 10 1.483001 1 Li s 69 -1.227169 5 Li s - 150 -0.673968 8 H s 104 0.591328 6 Li py - 132 0.589775 7 Li px 33 0.557333 2 H s - 103 0.538192 6 Li px 133 0.539675 7 Li py + 127 -1.510730 7 Li s 53 1.443163 4 H s + 131 1.412237 7 Li s 69 1.159782 5 Li s + 73 -1.164094 5 Li s 33 -1.114105 2 H s + 11 -0.642270 1 Li px 101 0.630950 6 Li pz + 75 0.580170 5 Li py 133 -0.580345 7 Li py - Vector 16 Occ=0.000000D+00 E=-1.258098D-02 - MO Center= -2.7D-01, -4.6D-01, 2.9D-02, r^2= 4.8D+01 + Vector 16 Occ=0.000000D+00 E=-2.216288D-02 + MO Center= 1.1D-04, 2.1D-05, 1.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.436625 5 Li s 131 -3.031952 7 Li s - 102 -2.751287 6 Li s 14 2.346896 1 Li s - 69 1.134449 5 Li s 127 -0.999466 7 Li s - 98 -0.907040 6 Li s 10 0.774013 1 Li s - 17 0.635283 1 Li pz 105 0.606616 6 Li pz + 76 0.528724 5 Li pz 17 0.523831 1 Li pz + 134 -0.521195 7 Li pz 105 -0.515649 6 Li pz + 104 -0.400131 6 Li py 16 -0.395482 1 Li py + 133 0.389232 7 Li py 75 0.385549 5 Li py + 13 0.340737 1 Li pz 72 0.341642 5 Li pz - Vector 17 Occ=0.000000D+00 E=-1.258010D-02 - MO Center= -9.4D-02, 9.3D-02, -1.9D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-2.216287D-02 + MO Center= -5.8D-04, 1.2D-03, 5.3D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.159815 6 Li s 131 -3.964692 7 Li s - 98 1.387914 6 Li s 127 -1.322908 7 Li s - 43 -0.634810 3 H s 53 0.605166 4 H s - 16 0.570524 1 Li py 74 -0.569623 5 Li px - 15 -0.555794 1 Li px 75 0.557023 5 Li py + 15 0.528516 1 Li px 74 -0.528701 5 Li px + 103 -0.529098 6 Li px 132 0.526668 7 Li px + 75 0.377144 5 Li py 133 0.378910 7 Li py + 16 -0.374770 1 Li py 104 -0.375143 6 Li py + 11 0.343809 1 Li px 70 -0.344413 5 Li px - Vector 18 Occ=0.000000D+00 E= 4.033807D-04 - MO Center= 5.6D-05, 5.1D-05, 4.5D-04, r^2= 5.9D+01 + Vector 18 Occ=0.000000D+00 E=-4.858486D-03 + MO Center= -5.7D-04, -4.0D-04, 1.2D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.507146 1 Li s 73 0.506352 5 Li s - 102 0.498900 6 Li s 131 0.499415 7 Li s - 33 -0.412526 2 H s 43 -0.412508 3 H s - 53 -0.412511 4 H s 150 -0.412538 8 H s - 11 0.357806 1 Li px 12 0.357793 1 Li py + 33 1.724211 2 H s 43 1.724059 3 H s + 53 1.724271 4 H s 150 1.724080 8 H s + 101 0.992232 6 Li pz 128 -0.995037 7 Li px + 129 0.991228 7 Li py 130 0.991523 7 Li pz + 11 -0.985695 1 Li px 12 -0.987971 1 Li py - Vector 19 Occ=0.000000D+00 E= 7.197745D-03 - MO Center= 1.6D-02, -5.0D-02, 3.5D+00, r^2= 6.7D+01 + Vector 19 Occ=0.000000D+00 E=-2.213374D-03 + MO Center= 1.7D-03, -1.4D-02, 4.6D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.979598 6 Li s 131 -29.716564 7 Li s - 104 4.365614 6 Li py 132 -4.316817 7 Li px - 103 -4.274334 6 Li px 133 4.267491 7 Li py - 105 -2.921299 6 Li pz 134 2.875709 7 Li pz - 75 0.958082 5 Li py 74 -0.866791 5 Li px + 105 3.433575 6 Li pz 75 -3.239660 5 Li py + 134 -3.173884 7 Li pz 16 -3.076588 1 Li py + 133 3.031219 7 Li py 17 2.939052 1 Li pz + 104 2.868180 6 Li py 76 -2.679345 5 Li pz + 102 -1.487954 6 Li s 73 1.455304 5 Li s - Vector 20 Occ=0.000000D+00 E= 7.199610D-03 - MO Center= 1.7D+00, 1.8D+00, -5.6D-01, r^2= 7.2D+01 + Vector 20 Occ=0.000000D+00 E=-2.211093D-03 + MO Center= -4.3D-01, 2.3D-02, -4.8D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.940749 5 Li s 131 -19.801478 7 Li s - 102 -19.269688 6 Li s 14 8.132472 1 Li s - 76 4.723523 5 Li pz 74 -3.607599 5 Li px - 75 -3.603643 5 Li py 134 3.410366 7 Li pz - 105 3.371594 6 Li pz 132 -2.554619 7 Li px + 15 4.233423 1 Li px 132 -4.168575 7 Li px + 17 -2.758405 1 Li pz 76 2.747260 5 Li pz + 105 2.464078 6 Li pz 134 -2.472012 7 Li pz + 75 1.771138 5 Li py 133 -1.752432 7 Li py + 11 1.613587 1 Li px 128 -1.598526 7 Li px - Vector 21 Occ=0.000000D+00 E= 7.200251D-03 - MO Center= -1.8D+00, -1.8D+00, -3.2D+00, r^2= 6.2D+01 + Vector 21 Occ=0.000000D+00 E=-2.210823D-03 + MO Center= 4.3D-01, -2.9D-02, -2.1D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.722918 1 Li s 73 -19.594347 5 Li s - 102 -8.215931 6 Li s 131 -7.911441 7 Li s - 15 4.618101 1 Li px 16 4.590024 1 Li py - 17 4.566359 1 Li pz 74 2.892961 5 Li px - 75 2.892898 5 Li py 103 1.933720 6 Li px + 74 4.221608 5 Li px 103 -4.180403 6 Li px + 16 2.743254 1 Li py 104 -2.745385 6 Li py + 75 -2.491936 5 Li py 133 2.489496 7 Li py + 17 -1.691135 1 Li pz 76 1.683578 5 Li pz + 70 1.610307 5 Li px 99 -1.600310 6 Li px - Vector 22 Occ=0.000000D+00 E= 7.534442D-03 - MO Center= 2.9D-01, 2.9D-01, 2.2D-01, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E= 2.977706D-03 + MO Center= -1.4D-02, 2.2D-02, 2.9D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 4.858458 5 Li px 75 -4.871587 5 Li py - 103 -4.787087 6 Li px 133 4.807207 7 Li py - 105 3.467778 6 Li pz 134 -3.471471 7 Li pz - 132 1.502762 7 Li px 104 -1.477496 6 Li py - 15 -1.431255 1 Li px 16 1.412966 1 Li py + 33 2.464194 2 H s 43 2.463167 3 H s + 53 2.459647 4 H s 150 2.464543 8 H s + 133 1.207555 7 Li py 134 1.212904 7 Li pz + 132 -1.196575 7 Li px 105 1.162662 6 Li pz + 75 1.148159 5 Li py 15 -1.138909 1 Li px - Vector 23 Occ=0.000000D+00 E= 7.534659D-03 - MO Center= -2.8D-01, -2.7D-01, 4.1D-01, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E= 4.640469D-03 + MO Center= -2.4D+00, -2.2D+00, -2.2D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 4.709407 1 Li px 16 -4.611284 1 Li py - 132 -4.577934 7 Li px 105 4.529283 6 Li pz - 134 -4.534530 7 Li pz 104 4.475835 6 Li py - 128 -0.886867 7 Li px 100 0.867272 6 Li py - 11 0.858549 1 Li px 12 -0.838002 1 Li py + 14 25.879157 1 Li s 131 -9.313411 7 Li s + 102 -8.401377 6 Li s 73 -8.161841 5 Li s + 16 3.531948 1 Li py 17 3.539022 1 Li pz + 15 3.497836 1 Li px 134 1.644061 7 Li pz + 133 1.632740 7 Li py 105 1.538552 6 Li pz - Vector 24 Occ=0.000000D+00 E= 7.535151D-03 - MO Center= 2.1D-02, -1.7D-03, -3.5D-01, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E= 4.653040D-03 + MO Center= -9.3D-01, 1.5D+00, 2.8D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.511529 1 Li pz 76 -5.494005 5 Li pz - 16 -3.012607 1 Li py 74 -2.953933 5 Li px - 75 -2.910554 5 Li py 104 2.863227 6 Li py - 15 -2.827334 1 Li px 103 2.811387 6 Li px - 133 2.761016 7 Li py 132 2.684933 7 Li px + 131 23.420943 7 Li s 102 -15.223231 6 Li s + 73 -8.779920 5 Li s 132 3.474825 7 Li px + 133 -3.168250 7 Li py 134 -2.954115 7 Li pz + 103 2.541498 6 Li px 104 -2.233486 6 Li py + 74 1.795655 5 Li px 105 1.482293 6 Li pz - Vector 25 Occ=0.000000D+00 E= 1.210243D-02 - MO Center= -1.4D-03, -8.0D-04, -1.2D-02, r^2= 6.8D+01 + Vector 25 Occ=0.000000D+00 E= 4.654003D-03 + MO Center= 3.3D+00, 6.8D-01, -5.9D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.755280 2 H s 43 1.755572 3 H s - 53 1.755553 4 H s 150 1.755254 8 H s - 17 -1.325793 1 Li pz 76 -1.319175 5 Li pz - 15 -1.306387 1 Li px 16 -1.305328 1 Li py - 74 1.293899 5 Li px 75 1.295066 5 Li py + 73 22.251057 5 Li s 102 -18.358748 6 Li s + 131 -3.651482 7 Li s 76 3.292280 5 Li pz + 75 -3.162319 5 Li py 105 2.824686 6 Li pz + 104 -2.730944 6 Li py 74 -2.691553 5 Li px + 103 1.987121 6 Li px 134 1.147785 7 Li pz - Vector 26 Occ=0.000000D+00 E= 1.842653D-02 - MO Center= 4.5D-04, 3.1D-04, -1.4D-04, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.363746D-02 + MO Center= 1.6D+00, 6.9D-01, 6.9D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.807081 5 Li px 103 -0.809876 6 Li px - 133 0.805967 7 Li py 15 0.800568 1 Li px - 16 -0.799819 1 Li py 75 0.802154 5 Li py - 104 -0.795053 6 Li py 132 0.797395 7 Li px - 11 -0.422130 1 Li px 128 -0.422847 7 Li px + 14 108.242953 1 Li s 131 -68.747696 7 Li s + 102 -20.075109 6 Li s 73 -19.416663 5 Li s + 16 11.513776 1 Li py 17 11.545478 1 Li pz + 15 9.335721 1 Li px 133 8.746568 7 Li py + 134 8.775479 7 Li pz 10 8.597486 1 Li s - Vector 27 Occ=0.000000D+00 E= 1.842686D-02 - MO Center= -1.2D-05, -3.5D-05, 3.8D-03, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E= 1.371744D-02 + MO Center= 1.6D-01, -6.3D-01, -7.7D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.958911 6 Li pz 134 -0.959409 7 Li pz - 17 0.893151 1 Li pz 76 0.893962 5 Li pz - 13 -0.490275 1 Li pz 72 -0.490042 5 Li pz - 16 -0.481312 1 Li py 101 0.482298 6 Li pz - 130 0.482194 7 Li pz 75 0.479663 5 Li py + 131 90.303682 7 Li s 102 -65.077964 6 Li s + 73 -59.523349 5 Li s 14 34.295119 1 Li s + 132 11.878532 7 Li px 103 10.118390 6 Li px + 74 9.728533 5 Li px 15 7.957991 1 Li px + 133 -7.692096 7 Li py 134 -7.444288 7 Li pz - Vector 28 Occ=0.000000D+00 E= 1.933536D-02 - MO Center= 2.7D-01, 2.7D-01, 1.4D+00, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E= 1.377464D-02 + MO Center= -1.7D+00, -7.2D-02, 7.4D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 104.206049 1 Li s 73 -85.821414 5 Li s - 15 11.630043 1 Li px 16 11.650712 1 Li py - 74 10.319486 5 Li px 75 10.338343 5 Li py - 131 -9.414349 7 Li s 102 -8.971774 6 Li s - 17 8.240177 1 Li pz 76 -5.307994 5 Li pz + 73 93.971276 5 Li s 102 -90.149301 6 Li s + 75 -10.661483 5 Li py 76 10.697443 5 Li pz + 105 10.439802 6 Li pz 104 -10.383623 6 Li py + 69 7.403678 5 Li s 98 -7.135032 6 Li s + 74 -6.745768 5 Li px 103 6.136064 6 Li px - Vector 29 Occ=0.000000D+00 E= 1.935692D-02 - MO Center= -2.0D-01, -3.4D-01, 3.5D-02, r^2= 8.2D+01 + Vector 29 Occ=0.000000D+00 E= 1.676411D-02 + MO Center= -2.7D-05, 2.1D-03, 2.3D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 80.010911 5 Li s 131 -70.382617 7 Li s - 102 -63.681647 6 Li s 14 54.047950 1 Li s - 76 11.618312 5 Li pz 134 10.937797 7 Li pz - 105 10.456727 6 Li pz 17 9.770983 1 Li pz - 74 -6.433657 5 Li px 75 -6.137337 5 Li py + 105 0.825249 6 Li pz 134 0.816015 7 Li pz + 75 -0.811753 5 Li py 17 -0.805180 1 Li pz + 133 -0.807015 7 Li py 16 0.798689 1 Li py + 76 -0.801148 5 Li pz 104 0.788649 6 Li py + 13 0.442950 1 Li pz 72 0.444027 5 Li pz - Vector 30 Occ=0.000000D+00 E= 1.937774D-02 - MO Center= -7.2D-02, 6.8D-02, -1.4D+00, r^2= 8.0D+01 + Vector 30 Occ=0.000000D+00 E= 1.676412D-02 + MO Center= -3.3D-03, -5.3D-04, 2.6D-04, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 97.897246 6 Li s 131 -93.168610 7 Li s - 103 -11.186231 6 Li px 104 11.203003 6 Li py - 132 -10.844143 7 Li px 133 10.868309 7 Li py - 105 -7.218930 6 Li pz 134 6.463916 7 Li pz - 75 4.412558 5 Li py 15 -4.363364 1 Li px + 15 0.939868 1 Li px 132 0.939998 7 Li px + 74 -0.924640 5 Li px 103 -0.921542 6 Li px + 99 0.509059 6 Li px 11 -0.506438 1 Li px + 70 0.507628 5 Li px 128 -0.506590 7 Li px + 104 -0.481121 6 Li py 75 0.475157 5 Li py - Vector 31 Occ=0.000000D+00 E= 3.757234D-02 - MO Center= -1.3D-01, -1.3D-01, -8.3D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.136572D-02 + MO Center= -7.5D-02, 3.0D-02, 8.8D-03, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 90.787992 1 Li s 73 -77.462252 5 Li s - 15 10.859305 1 Li px 16 10.869725 1 Li py - 74 9.668306 5 Li px 75 9.681483 5 Li py - 10 9.609500 1 Li s 17 8.571493 1 Li pz - 69 -8.204643 5 Li s 131 -6.846882 7 Li s + 14 89.769258 1 Li s 131 -69.644017 7 Li s + 10 18.695887 1 Li s 127 -13.747231 7 Li s + 102 -12.060080 6 Li s 17 10.611086 1 Li pz + 16 10.443410 1 Li py 134 8.797509 7 Li pz + 133 8.704060 7 Li py 15 8.575813 1 Li px - Vector 32 Occ=0.000000D+00 E= 3.761098D-02 - MO Center= 7.9D-02, 1.8D-01, -4.4D-03, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.143188D-02 + MO Center= 8.6D-03, -2.3D-02, 4.7D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 68.958007 5 Li s 131 -62.937834 7 Li s - 102 -56.099047 6 Li s 14 50.078250 1 Li s - 76 10.080719 5 Li pz 134 9.539397 7 Li pz - 105 8.932279 6 Li pz 17 8.385083 1 Li pz - 69 7.282035 5 Li s 127 -6.638163 7 Li s + 102 71.467115 6 Li s 131 -70.020372 7 Li s + 14 -40.087143 1 Li s 73 38.644625 5 Li s + 98 14.709068 6 Li s 127 -14.751813 7 Li s + 103 -9.850402 6 Li px 132 -9.720022 7 Li px + 69 8.090323 5 Li s 10 -7.980245 1 Li s - Vector 33 Occ=0.000000D+00 E= 3.764572D-02 - MO Center= 4.6D-02, -5.1D-02, 8.2D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.149299D-02 + MO Center= 4.3D-02, 1.1D-01, 4.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 87.223410 6 Li s 131 -82.383956 7 Li s - 103 -10.582783 6 Li px 104 10.604121 6 Li py - 132 -10.158458 7 Li px 133 10.163880 7 Li py - 98 9.174602 6 Li s 127 -8.666193 7 Li s - 105 -7.920228 6 Li pz 134 7.169062 7 Li pz + 73 90.717611 5 Li s 102 -66.993986 6 Li s + 69 18.963081 5 Li s 98 -14.366596 6 Li s + 131 -12.924154 7 Li s 14 -10.797356 1 Li s + 75 -10.683576 5 Li py 76 10.416373 5 Li pz + 74 -8.810540 5 Li px 105 8.641662 6 Li pz - Vector 34 Occ=0.000000D+00 E= 4.212174D-02 - MO Center= 1.1D-01, 1.1D-01, 4.9D-01, r^2= 6.1D+01 + Vector 34 Occ=0.000000D+00 E= 3.273783D-02 + MO Center= -3.1D-02, -4.1D-02, 6.5D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.509005 6 Li pz 134 -6.512248 7 Li pz - 74 4.030515 5 Li px 75 -4.002827 5 Li py - 103 -3.956219 6 Li px 133 3.928819 7 Li py - 101 -2.977717 6 Li pz 130 2.978212 7 Li pz - 15 2.496140 1 Li px 16 -2.471969 1 Li py + 33 -3.204651 2 H s 53 -3.192071 4 H s + 43 -3.174060 3 H s 150 -3.166498 8 H s + 10 3.099243 1 Li s 127 2.974650 7 Li s + 98 2.889880 6 Li s 69 2.680850 5 Li s + 11 1.414322 1 Li px 12 1.388955 1 Li py - Vector 35 Occ=0.000000D+00 E= 4.212215D-02 - MO Center= -9.4D-02, -1.2D-01, 1.4D-02, r^2= 6.1D+01 + Vector 35 Occ=0.000000D+00 E= 3.310496D-02 + MO Center= -1.8D+00, 7.8D-01, 7.7D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.189930 1 Li py 104 5.157537 6 Li py - 15 5.052126 1 Li px 132 -5.028919 7 Li px - 103 4.117138 6 Li px 74 -4.094162 5 Li px - 133 -3.989091 7 Li py 75 3.956533 5 Li py - 12 2.369318 1 Li py 100 -2.358070 6 Li py + 131 42.862409 7 Li s 14 -26.062795 1 Li s + 127 -15.968533 7 Li s 10 10.880676 1 Li s + 102 -8.707345 6 Li s 73 -8.094542 5 Li s + 133 -5.323021 7 Li py 134 -5.288892 7 Li pz + 132 4.639676 7 Li px 16 -3.722015 1 Li py - Vector 36 Occ=0.000000D+00 E= 4.212274D-02 - MO Center= -1.3D-02, 1.5D-02, -4.7D-01, r^2= 6.1D+01 + Vector 36 Occ=0.000000D+00 E= 3.312246D-02 + MO Center= -1.3D-01, -6.8D-01, -8.6D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.518545 1 Li pz 76 -6.509365 5 Li pz - 15 -3.428129 1 Li px 75 -3.437088 5 Li py - 132 3.351705 7 Li px 133 3.360491 7 Li py - 16 -3.244169 1 Li py 74 -3.245330 5 Li px - 103 3.169489 6 Li px 104 3.166990 6 Li py + 14 37.612204 1 Li s 73 -26.102830 5 Li s + 102 -24.541477 6 Li s 131 13.037240 7 Li s + 10 -12.781424 1 Li s 69 9.987529 5 Li s + 98 8.621982 6 Li s 127 -5.753148 7 Li s + 15 5.365436 1 Li px 74 4.308988 5 Li px - Vector 37 Occ=0.000000D+00 E= 4.303712D-02 - MO Center= -3.4D-01, 3.7D-01, 8.1D-01, r^2= 3.3D+01 + Vector 37 Occ=0.000000D+00 E= 3.313413D-02 + MO Center= 2.0D+00, -6.9D-02, 8.8D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 19.637035 6 Li s 127 -18.383076 7 Li s - 102 8.849858 6 Li s 131 -8.019319 7 Li s - 129 4.717644 7 Li py 100 4.679059 6 Li py - 128 -4.661264 7 Li px 99 -4.602111 6 Li px - 101 -3.686417 6 Li pz 130 3.510933 7 Li pz + 102 -39.624848 6 Li s 73 38.278439 5 Li s + 98 13.819093 6 Li s 69 -12.910273 5 Li s + 105 5.205041 6 Li pz 75 -5.048128 5 Li py + 104 -5.037081 6 Li py 76 4.944524 5 Li pz + 103 3.795126 6 Li px 74 -3.569620 5 Li px - Vector 38 Occ=0.000000D+00 E= 4.303724D-02 - MO Center= 1.0D+00, 3.3D-01, -1.9D+00, r^2= 3.6D+01 + Vector 38 Occ=0.000000D+00 E= 3.561827D-02 + MO Center= -4.0D-01, -4.8D-02, 1.7D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.849812 5 Li s 127 -7.350632 7 Li s - 10 5.085090 1 Li s 73 4.729823 5 Li s - 53 -4.252626 4 H s 131 -4.048045 7 Li s - 72 4.016752 5 Li pz 70 -3.676887 5 Li px - 43 -3.361574 3 H s 71 -3.335113 5 Li py + 132 -7.179698 7 Li px 15 7.115420 1 Li px + 104 5.057522 6 Li py 16 -4.995663 1 Li py + 75 4.525127 5 Li py 133 -4.459247 7 Li py + 11 -2.747733 1 Li px 128 2.729947 7 Li px + 105 2.585649 6 Li pz 134 -2.570865 7 Li pz - Vector 39 Occ=0.000000D+00 E= 4.303949D-02 - MO Center= -2.2D-01, -2.5D-01, 1.8D+00, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.561871D-02 + MO Center= 3.8D-01, 4.7D-03, -2.1D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 15.447229 5 Li s 98 -12.274919 6 Li s - 127 -12.056963 7 Li s 73 7.325969 5 Li s - 102 -4.893643 6 Li s 131 -4.787170 7 Li s - 33 4.225334 2 H s 101 4.038283 6 Li pz - 130 3.996221 7 Li pz 72 3.571772 5 Li pz + 103 -7.166698 6 Li px 74 7.034195 5 Li px + 76 4.894467 5 Li pz 17 -4.802821 1 Li pz + 105 4.749335 6 Li pz 134 -4.656293 7 Li pz + 70 -2.767079 5 Li px 99 2.721240 6 Li px + 132 -2.489991 7 Li px 75 -2.403633 5 Li py - Vector 40 Occ=0.000000D+00 E= 4.304173D-02 - MO Center= -4.5D-01, -4.5D-01, -7.6D-01, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.562419D-02 + MO Center= 3.1D-03, -3.7D-02, -7.9D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 23.017984 1 Li s 69 -12.510446 5 Li s - 14 10.051990 1 Li s 73 -5.439811 5 Li s - 11 5.340589 1 Li px 12 5.339673 1 Li py - 98 -5.258944 6 Li s 127 -5.259165 7 Li s - 13 4.973006 1 Li pz 70 3.341262 5 Li px + 76 5.851661 5 Li pz 133 -5.630855 7 Li py + 104 -5.503736 6 Li py 134 5.411796 7 Li pz + 17 -5.217097 1 Li pz 75 5.122512 5 Li py + 16 4.995631 1 Li py 105 -4.777446 6 Li pz + 73 3.672670 5 Li s 102 -3.655973 6 Li s - Vector 41 Occ=0.000000D+00 E= 7.354715D-02 - MO Center= -1.7D-05, -1.2D-05, 1.3D-05, r^2= 2.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.709573D-02 + MO Center= 6.7D-05, 8.8D-05, 6.4D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.810235 1 Li px 70 -0.810238 5 Li px - 99 -0.810301 6 Li px 128 0.810253 7 Li px - 12 -0.799606 1 Li py 71 0.799607 5 Li py - 100 -0.799627 6 Li py 129 0.799669 7 Li py - 15 -0.556761 1 Li px 74 0.556754 5 Li px + 13 0.850716 1 Li pz 72 0.851146 5 Li pz + 101 -0.850696 6 Li pz 130 -0.850858 7 Li pz + 12 -0.690578 1 Li py 71 0.690034 5 Li py + 100 -0.690569 6 Li py 129 0.690272 7 Li py + 17 -0.626172 1 Li pz 76 -0.625314 5 Li pz - Vector 42 Occ=0.000000D+00 E= 7.354731D-02 - MO Center= -1.9D-07, -1.6D-07, -1.3D-04, r^2= 2.8D+01 + Vector 42 Occ=0.000000D+00 E= 6.709576D-02 + MO Center= -2.9D-04, -6.2D-06, 2.1D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.929438 1 Li pz 72 0.929463 5 Li pz - 101 -0.929513 6 Li pz 130 -0.929509 7 Li pz - 17 -0.638816 1 Li pz 76 -0.638805 5 Li pz - 105 0.638559 6 Li pz 134 0.638554 7 Li pz - 9 -0.595638 1 Li pz 68 -0.595612 5 Li pz + 11 0.889724 1 Li px 70 -0.890022 5 Li px + 99 -0.890083 6 Li px 128 0.889450 7 Li px + 15 -0.655163 1 Li px 74 0.654721 5 Li px + 103 0.654605 6 Li px 132 -0.655344 7 Li px + 7 -0.590372 1 Li px 66 0.590005 5 Li px - Vector 43 Occ=0.000000D+00 E= 8.562176D-02 - MO Center= -1.3D-02, -1.3D-02, -7.7D-02, r^2= 2.9D+01 + Vector 43 Occ=0.000000D+00 E= 7.885969D-02 + MO Center= 2.1D-01, -1.9D-01, -2.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 59.347892 1 Li s 73 -49.565819 5 Li s - 15 6.519242 1 Li px 16 6.529421 1 Li py - 74 5.806145 5 Li px 75 5.815868 5 Li py - 150 -5.520423 8 H s 131 -5.013732 7 Li s - 102 -4.768142 6 Li s 17 4.718433 1 Li pz + 131 65.976053 7 Li s 14 -24.463092 1 Li s + 102 -22.163120 6 Li s 73 -19.349720 5 Li s + 53 -6.749147 4 H s 133 -6.702290 7 Li py + 134 -6.588925 7 Li pz 132 6.498487 7 Li px + 16 -3.672874 1 Li py 17 -3.555727 1 Li pz - Vector 44 Occ=0.000000D+00 E= 8.564632D-02 - MO Center= 8.9D-03, 1.7D-02, 3.7D-03, r^2= 2.9D+01 + Vector 44 Occ=0.000000D+00 E= 7.891301D-02 + MO Center= 3.8D-02, 2.7D-01, 5.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.479490 5 Li s 131 -40.614351 7 Li s - 102 -36.491003 6 Li s 14 31.626710 1 Li s - 76 6.422917 5 Li pz 134 6.069444 7 Li pz - 105 5.768140 6 Li pz 17 5.414112 1 Li pz - 33 -4.244459 2 H s 53 3.739649 4 H s + 14 58.590490 1 Li s 102 -47.187824 6 Li s + 73 -13.409819 5 Li s 15 6.730459 1 Li px + 17 6.105576 1 Li pz 103 5.897608 6 Li px + 150 -5.864844 8 H s 105 5.267581 6 Li pz + 43 4.837502 3 H s 16 4.748170 1 Li py - Vector 45 Occ=0.000000D+00 E= 8.566910D-02 - MO Center= 4.3D-03, -4.6D-03, 7.7D-02, r^2= 2.9D+01 + Vector 45 Occ=0.000000D+00 E= 7.892096D-02 + MO Center= -2.6D-01, -9.4D-02, 1.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 56.519196 6 Li s 131 -53.599836 7 Li s - 103 -6.334614 6 Li px 104 6.344610 6 Li py - 132 -6.120528 7 Li px 133 6.132645 7 Li py - 43 -5.229392 3 H s 53 4.963305 4 H s - 105 -4.245178 6 Li pz 134 3.796943 7 Li pz + 73 61.974944 5 Li s 102 -40.861273 6 Li s + 14 -18.612322 1 Li s 75 -6.922230 5 Li py + 33 -6.295537 2 H s 76 6.293265 5 Li pz + 74 -5.381440 5 Li px 104 -5.401276 6 Li py + 105 4.730119 6 Li pz 43 4.098725 3 H s - Vector 46 Occ=0.000000D+00 E= 8.967558D-02 - MO Center= -5.4D-04, -2.6D-04, -4.8D-03, r^2= 2.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.087350D-02 + MO Center= 4.6D-03, 1.6D-02, 1.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 12.528586 2 H s 43 12.544431 3 H s - 53 12.543473 4 H s 150 12.525772 8 H s - 10 -9.304945 1 Li s 69 -9.308393 5 Li s - 98 -9.315730 6 Li s 127 -9.315107 7 Li s - 11 -2.765727 1 Li px 12 -2.765999 1 Li py + 33 12.975989 2 H s 43 12.993136 3 H s + 150 13.039572 8 H s 53 12.958036 4 H s + 10 -10.111385 1 Li s 69 -10.058615 5 Li s + 98 -10.083891 6 Li s 127 -10.064313 7 Li s + 11 -2.817268 1 Li px 12 -2.826625 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.020050D-01 - MO Center= 1.7D-03, 1.7D-03, -2.7D-02, r^2= 3.0D+01 + Vector 47 Occ=0.000000D+00 E= 9.442312D-02 + MO Center= -8.4D-02, -6.2D-03, -6.3D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -36.345126 5 Li s 14 34.298848 1 Li s - 69 19.928560 5 Li s 10 -18.801751 1 Li s - 74 4.181707 5 Li px 75 4.179433 5 Li py - 15 4.032435 1 Li px 16 4.030233 1 Li py - 70 -3.402782 5 Li px 71 -3.400255 5 Li py + 14 44.974565 1 Li s 131 -41.308436 7 Li s + 10 -19.214356 1 Li s 127 17.511994 7 Li s + 17 5.165395 1 Li pz 16 5.122162 1 Li py + 134 4.898508 7 Li pz 133 4.850675 7 Li py + 15 3.477866 1 Li px 13 -3.100878 1 Li pz - Vector 48 Occ=0.000000D+00 E= 1.020211D-01 - MO Center= -2.8D-03, -2.7D-04, -7.0D-04, r^2= 3.0D+01 + Vector 48 Occ=0.000000D+00 E= 9.444478D-02 + MO Center= 9.8D-03, -3.3D-02, 4.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.382289 1 Li s 131 -26.137512 7 Li s - 102 -23.729638 6 Li s 73 23.485345 5 Li s - 10 -14.486812 1 Li s 127 14.348453 7 Li s - 98 13.026197 6 Li s 69 -12.892239 5 Li s - 17 4.084669 1 Li pz 134 4.066433 7 Li pz + 102 43.425390 6 Li s 131 -31.385990 7 Li s + 14 -26.156038 1 Li s 98 -18.398053 6 Li s + 73 14.116514 5 Li s 127 13.450103 7 Li s + 10 11.002354 1 Li s 69 -6.060709 5 Li s + 103 -5.639618 6 Li px 132 -4.748997 7 Li px - Vector 49 Occ=0.000000D+00 E= 1.020369D-01 - MO Center= 1.4D-03, -1.3D-03, 2.6D-02, r^2= 3.0D+01 + Vector 49 Occ=0.000000D+00 E= 9.447683D-02 + MO Center= 7.5D-02, 3.8D-02, -3.7D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.100375 6 Li s 131 -34.399551 7 Li s - 98 -19.847016 6 Li s 127 18.911620 7 Li s - 103 -4.159889 6 Li px 104 4.157811 6 Li py - 132 -4.035866 7 Li px 133 4.033838 7 Li py - 99 3.399043 6 Li px 100 -3.396642 6 Li py + 73 51.132437 5 Li s 102 -30.512131 6 Li s + 69 -21.709190 5 Li s 98 12.960302 6 Li s + 131 -10.680788 7 Li s 14 -9.940052 1 Li s + 76 5.521385 5 Li pz 75 -5.483312 5 Li py + 74 -4.648351 5 Li px 127 4.551251 7 Li s - Vector 50 Occ=0.000000D+00 E= 1.058301D-01 - MO Center= -1.6D-04, -1.5D-05, 1.3D-03, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.022465D-01 + MO Center= 1.0D-03, 3.2D-04, -1.0D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.859821 1 Li s 69 4.856729 5 Li s - 98 4.860477 6 Li s 127 4.861988 7 Li s - 33 -3.262468 2 H s 43 -3.262741 3 H s - 53 -3.262968 4 H s 150 -3.263064 8 H s - 6 -1.152933 1 Li s 65 -1.153115 5 Li s + 10 3.471213 1 Li s 69 3.472981 5 Li s + 98 3.468868 6 Li s 127 3.473504 7 Li s + 33 -1.464411 2 H s 43 -1.464726 3 H s + 53 -1.466338 4 H s 150 -1.464883 8 H s + 6 -1.079320 1 Li s 65 -1.079407 5 Li s - Vector 51 Occ=0.000000D+00 E= 1.364378D-01 - MO Center= 1.1D-01, 1.0D-01, 3.7D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.323818D-01 + MO Center= 1.0D-01, 1.0D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.338076 6 Li pz 130 -2.338029 7 Li pz - 105 -2.218052 6 Li pz 134 2.218174 7 Li pz - 97 -1.841880 6 Li pz 126 1.841892 7 Li pz - 70 1.537635 5 Li px 99 -1.538575 6 Li px - 71 -1.479859 5 Li py 129 1.480761 7 Li py + 101 2.180144 6 Li pz 130 -2.178292 7 Li pz + 105 -2.131489 6 Li pz 134 2.137905 7 Li pz + 97 -1.853690 6 Li pz 126 1.856862 7 Li pz + 70 1.396487 5 Li px 71 -1.399462 5 Li py + 99 -1.395135 6 Li px 129 1.398734 7 Li py - Vector 52 Occ=0.000000D+00 E= 1.364379D-01 - MO Center= -6.8D-02, -1.5D-01, 1.4D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.323820D-01 + MO Center= -2.6D-01, 8.0D-02, -3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.980542 1 Li py 100 -1.980893 6 Li py - 16 -1.878173 1 Li py 104 1.876873 6 Li py - 11 -1.800228 1 Li px 128 1.800387 7 Li px - 15 1.706621 1 Li px 132 -1.705966 7 Li px - 8 -1.560234 1 Li py 96 1.559830 6 Li py + 11 2.034732 1 Li px 128 -2.034904 7 Li px + 15 -1.996749 1 Li px 132 1.998207 7 Li px + 7 -1.733119 1 Li px 124 1.733166 7 Li px + 71 1.625851 5 Li py 129 -1.624888 7 Li py + 75 -1.593998 5 Li py 133 1.592463 7 Li py - Vector 53 Occ=0.000000D+00 E= 1.364379D-01 - MO Center= -4.3D-02, 4.3D-02, -3.8D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.323824D-01 + MO Center= 1.6D-01, -1.8D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.380903 1 Li pz 72 -2.380992 5 Li pz - 17 -2.255588 1 Li pz 76 2.255249 5 Li pz - 9 -1.875007 1 Li pz 68 1.874973 5 Li pz - 71 -1.332852 5 Li py 129 1.333774 7 Li py - 11 -1.312728 1 Li px 128 1.313707 7 Li px + 13 2.084019 1 Li pz 72 -2.082363 5 Li pz + 76 2.053303 5 Li pz 17 -2.041348 1 Li pz + 9 -1.773287 1 Li pz 68 1.776782 5 Li pz + 12 -1.651220 1 Li py 100 1.650150 6 Li py + 104 -1.627435 6 Li py 16 1.616940 1 Li py - Vector 54 Occ=0.000000D+00 E= 1.470186D-01 - MO Center= 3.8D-03, 3.8D-03, 2.3D-02, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.430883D-01 + MO Center= 2.2D-02, -7.9D-03, -7.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.956024 1 Li s 73 -22.808345 5 Li s - 10 -5.166656 1 Li s 69 4.371149 5 Li s - 150 -3.629107 8 H s 15 3.270388 1 Li px - 16 3.271961 1 Li py 33 3.070860 2 H s - 74 2.886744 5 Li px 75 2.888209 5 Li py + 131 29.040234 7 Li s 14 -20.165565 1 Li s + 127 -5.658381 7 Li s 73 -4.604365 5 Li s + 102 -4.270500 6 Li s 10 3.936162 1 Li s + 53 -3.464799 4 H s 133 -3.433938 7 Li py + 134 -3.445002 7 Li pz 132 2.941917 7 Li px - Vector 55 Occ=0.000000D+00 E= 1.470219D-01 - MO Center= -2.6D-03, -4.8D-03, 3.2D-04, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.430965D-01 + MO Center= 1.4D-03, 6.1D-03, 9.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.530935 5 Li s 131 -18.442968 7 Li s - 102 -16.748339 6 Li s 14 14.660271 1 Li s - 69 -3.933128 5 Li s 127 3.533375 7 Li s - 98 3.208714 6 Li s 76 2.998020 5 Li pz - 10 -2.809740 1 Li s 134 2.805197 7 Li pz + 14 23.687989 1 Li s 73 -18.788728 5 Li s + 102 -16.010849 6 Li s 131 11.111599 7 Li s + 10 -4.603566 1 Li s 69 3.664375 5 Li s + 15 3.272836 1 Li px 98 3.116307 6 Li s + 74 2.824333 5 Li px 150 -2.823507 8 H s - Vector 56 Occ=0.000000D+00 E= 1.470250D-01 - MO Center= -1.1D-03, 1.1D-03, -2.2D-02, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.431032D-01 + MO Center= -2.3D-02, 8.2D-04, -3.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.668563 6 Li s 131 -24.473582 7 Li s - 98 -4.916517 6 Li s 127 4.687815 7 Li s - 43 -3.452994 3 H s 53 3.292230 4 H s - 103 -3.154681 6 Li px 104 3.159149 6 Li py - 132 -3.043934 7 Li px 133 3.048841 7 Li py + 102 -26.413922 6 Li s 73 24.450178 5 Li s + 98 5.141845 6 Li s 69 -4.758352 5 Li s + 104 -3.223228 6 Li py 105 3.228414 6 Li pz + 43 3.144970 3 H s 76 3.055060 5 Li pz + 75 -3.037004 5 Li py 33 -2.909653 2 H s - Vector 57 Occ=0.000000D+00 E= 1.711454D-01 - MO Center= 3.0D-02, 3.0D-02, -3.5D-01, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.658368D-01 + MO Center= 1.3D-01, -3.6D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -32.116743 5 Li s 14 29.465113 1 Li s - 69 -9.827672 5 Li s 10 9.017582 1 Li s - 65 5.444811 5 Li s 6 -4.996033 1 Li s - 66 -3.971792 5 Li px 67 -3.971502 5 Li py - 7 -3.776734 1 Li px 8 -3.776497 1 Li py + 102 37.264738 6 Li s 14 -24.902938 1 Li s + 98 10.478584 6 Li s 131 -8.806808 7 Li s + 10 -7.022593 1 Li s 94 -6.450582 6 Li s + 95 4.591467 6 Li px 6 4.317732 1 Li s + 97 4.317019 6 Li pz 103 -4.086009 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.711516D-01 - MO Center= -3.5D-02, -2.5D-02, -1.2D-03, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 1.658425D-01 + MO Center= -3.4D-01, 4.3D-02, 7.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.654042 1 Li s 131 -22.079497 7 Li s - 102 -21.489410 6 Li s 73 19.914708 5 Li s - 10 7.234474 1 Li s 127 -6.751093 7 Li s - 98 -6.571107 6 Li s 69 6.088787 5 Li s - 6 -4.007934 1 Li s 9 -4.011852 1 Li pz + 131 33.568982 7 Li s 14 -28.619854 1 Li s + 102 -10.709241 6 Li s 127 9.458672 7 Li s + 10 -8.062500 1 Li s 123 -5.818677 7 Li s + 73 5.760022 5 Li s 6 4.962219 1 Li s + 125 4.608528 7 Li py 8 4.232037 1 Li py - Vector 59 Occ=0.000000D+00 E= 1.711578D-01 - MO Center= 4.8D-03, -4.7D-03, 3.5D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 1.658530D-01 + MO Center= 2.1D-01, 3.2D-01, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.092762 6 Li s 131 -30.673948 7 Li s - 98 9.500124 6 Li s 127 -9.372675 7 Li s - 94 -5.263293 6 Li s 123 5.192573 7 Li s - 95 3.896143 6 Li px 96 -3.894511 6 Li py - 124 3.865398 7 Li px 125 -3.863816 7 Li py + 73 39.133045 5 Li s 131 -19.162958 7 Li s + 14 -11.456620 1 Li s 69 10.997045 5 Li s + 102 -8.513311 6 Li s 65 -6.768617 5 Li s + 127 -5.396455 7 Li s 66 4.569241 5 Li px + 68 -4.415887 5 Li pz 74 -4.115860 5 Li px - Vector 60 Occ=0.000000D+00 E= 1.876307D-01 - MO Center= -2.9D-06, -5.0D-06, -3.3D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.834847D-01 + MO Center= -1.1D-05, -3.0D-05, 1.2D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.945957 2 H s 43 6.946231 3 H s - 53 6.946232 4 H s 150 6.945898 8 H s - 10 -4.699363 1 Li s 69 -4.699188 5 Li s - 98 -4.700583 6 Li s 127 -4.700349 7 Li s - 32 -1.752983 2 H s 42 -1.753257 3 H s + 33 6.601483 2 H s 43 6.600961 3 H s + 53 6.600865 4 H s 150 6.601727 8 H s + 10 -4.391708 1 Li s 69 -4.392302 5 Li s + 98 -4.396107 6 Li s 127 -4.394792 7 Li s + 32 -1.758555 2 H s 42 -1.758571 3 H s - Vector 61 Occ=0.000000D+00 E= 2.530054D-01 - MO Center= -4.6D-06, -4.3D-06, -5.7D-06, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 2.509285D-01 + MO Center= -9.9D-06, 1.2D-05, 6.7D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.815807 2 H s 43 2.816027 3 H s - 53 2.816023 4 H s 150 2.815758 8 H s - 10 -2.068831 1 Li s 69 -2.068875 5 Li s - 98 -2.069861 6 Li s 127 -2.069774 7 Li s - 32 -1.839038 2 H s 42 -1.838962 3 H s + 33 2.591914 2 H s 43 2.591723 3 H s + 53 2.591596 4 H s 150 2.591980 8 H s + 10 -1.895094 1 Li s 69 -1.895153 5 Li s + 98 -1.894794 6 Li s 127 -1.894120 7 Li s + 32 -1.828115 2 H s 42 -1.828272 3 H s - Vector 62 Occ=0.000000D+00 E= 2.656610D-01 - MO Center= 2.2D-05, 1.4D-05, 3.7D-06, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.649867D-01 + MO Center= 1.2D-04, 5.4D-05, 2.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.765818 1 Li dxz 85 -0.765924 5 Li dxz - 114 0.765987 6 Li dxz 143 -0.765901 7 Li dxz - 28 -0.688325 1 Li dyz 87 0.688400 5 Li dyz - 116 0.688359 6 Li dyz 145 -0.688396 7 Li dyz - 8 0.453680 1 Li py 67 -0.453671 5 Li py + 28 0.829304 1 Li dyz 87 -0.829665 5 Li dyz + 116 -0.829638 6 Li dyz 145 0.829795 7 Li dyz + 26 -0.551092 1 Li dxz 85 0.551512 5 Li dxz + 114 -0.551162 6 Li dxz 143 0.550862 7 Li dxz + 7 0.490212 1 Li px 66 -0.489532 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.656610D-01 - MO Center= -5.0D-06, -3.8D-06, 6.8D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.649867D-01 + MO Center= -3.0D-06, -9.2D-05, -8.2D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.839624 1 Li dxy 84 0.839571 5 Li dxy - 113 -0.839659 6 Li dxy 142 -0.839656 7 Li dxy - 9 0.497681 1 Li pz 68 0.497570 5 Li pz - 97 -0.497019 6 Li pz 126 -0.497022 7 Li pz - 28 -0.486844 1 Li dyz 87 0.486874 5 Li dyz + 25 0.797522 1 Li dxy 84 0.796899 5 Li dxy + 113 -0.797312 6 Li dxy 142 -0.796994 7 Li dxy + 26 -0.639850 1 Li dxz 85 0.639965 5 Li dxz + 114 -0.639689 6 Li dxz 143 0.639419 7 Li dxz + 9 0.470951 1 Li pz 68 0.470052 5 Li pz - Vector 64 Occ=0.000000D+00 E= 2.789131D-01 - MO Center= 1.4D-02, -1.2D-02, -5.0D-01, r^2= 9.7D+00 + Vector 64 Occ=0.000000D+00 E= 2.784524D-01 + MO Center= -2.5D-01, -3.3D-01, 3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.042047 1 Li dzz 88 -1.042072 5 Li dzz - 83 0.569560 5 Li dxx 112 -0.569739 6 Li dxx - 24 -0.541982 1 Li dxx 141 0.542165 7 Li dxx - 25 0.519275 1 Li dxy 84 -0.519277 5 Li dxy - 9 0.512067 1 Li pz 68 -0.512172 5 Li pz + 117 0.919574 6 Li dzz 146 -0.920107 7 Li dzz + 27 0.868792 1 Li dyy 115 -0.869029 6 Li dyy + 24 -0.736308 1 Li dxx 141 0.735723 7 Li dxx + 97 -0.454447 6 Li pz 113 -0.455148 6 Li dxy + 126 0.456714 7 Li pz 142 0.454900 7 Li dxy - Vector 65 Occ=0.000000D+00 E= 2.789131D-01 - MO Center= 2.1D-02, 5.3D-02, 1.1D-03, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.784524D-01 + MO Center= -2.4D-01, 2.9D-01, -4.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 -0.776215 5 Li dyy 144 0.776330 7 Li dyy - 83 0.753073 5 Li dxx 112 -0.753125 6 Li dxx - 24 0.721657 1 Li dxx 141 -0.721624 7 Li dxx - 27 -0.698504 1 Li dyy 115 0.698432 6 Li dyy - 85 0.386703 5 Li dxz 143 -0.386674 7 Li dxz + 29 0.947950 1 Li dzz 88 -0.947917 5 Li dzz + 86 0.829584 5 Li dyy 144 -0.830167 7 Li dyy + 24 -0.736566 1 Li dxx 141 0.735930 7 Li dxx + 9 0.469118 1 Li pz 25 0.468694 1 Li dxy + 68 -0.469038 5 Li pz 84 -0.468719 5 Li dxy - Vector 66 Occ=0.000000D+00 E= 2.789131D-01 - MO Center= -3.5D-02, -4.0D-02, 5.0D-01, r^2= 9.7D+00 + Vector 66 Occ=0.000000D+00 E= 2.784525D-01 + MO Center= 4.9D-01, 3.5D-02, 2.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.040626 6 Li dzz 146 -1.040617 7 Li dzz - 27 0.594272 1 Li dyy 115 -0.594462 6 Li dyy - 24 -0.525584 1 Li dxx 141 0.525738 7 Li dxx - 113 -0.518116 6 Li dxy 142 0.518116 7 Li dxy - 86 -0.515061 5 Li dyy 144 0.515243 7 Li dyy + 83 1.040445 5 Li dxx 112 -1.040065 6 Li dxx + 86 -0.613022 5 Li dyy 144 0.613342 7 Li dyy + 27 -0.546621 1 Li dyy 115 0.546275 6 Li dyy + 66 -0.516290 5 Li px 87 -0.514724 5 Li dyz + 95 0.514724 6 Li px 116 0.514841 6 Li dyz - Vector 67 Occ=0.000000D+00 E= 2.891240D-01 - MO Center= -1.6D-02, -1.6D-02, -4.9D-01, r^2= 1.7D+01 + Vector 67 Occ=0.000000D+00 E= 2.829776D-01 + MO Center= -3.0D-01, 1.9D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.053186 1 Li s 73 -31.983730 5 Li s - 6 -8.775695 1 Li s 65 8.491572 5 Li s - 7 -5.709041 1 Li px 8 -5.709860 1 Li py - 66 -5.578084 5 Li px 67 -5.578841 5 Li py - 9 -4.101193 1 Li pz 68 3.860703 5 Li pz + 131 39.215633 7 Li s 102 -18.244860 6 Li s + 14 -17.103811 1 Li s 123 -10.329227 7 Li s + 125 6.553092 7 Li py 124 -5.890635 7 Li px + 126 5.836075 7 Li pz 94 4.800873 6 Li s + 6 4.513579 1 Li s 133 -4.231885 7 Li py - Vector 68 Occ=0.000000D+00 E= 2.891449D-01 - MO Center= 8.5D-03, 2.4D-02, -3.2D-04, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.829851D-01 + MO Center= -5.6D-03, -4.4D-01, -5.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.759817 5 Li s 131 -23.361762 7 Li s - 102 -22.639707 6 Li s 14 22.241661 1 Li s - 65 -6.305087 5 Li s 123 6.200058 7 Li s - 94 6.008144 6 Li s 6 -5.903136 1 Li s - 68 -5.259453 5 Li pz 126 -5.210961 7 Li pz + 14 33.248632 1 Li s 102 -32.811413 6 Li s + 6 -8.747698 1 Li s 94 8.636099 6 Li s + 9 -5.725234 1 Li pz 7 -5.678528 1 Li px + 97 -5.674471 6 Li pz 95 -5.626068 6 Li px + 8 -4.077166 1 Li py 96 3.983591 6 Li py - Vector 69 Occ=0.000000D+00 E= 2.891652D-01 - MO Center= 7.7D-03, -7.8D-03, 4.9D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.830042D-01 + MO Center= 3.1D-01, 2.5D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.803550 6 Li s 131 -32.291520 7 Li s - 94 -8.702125 6 Li s 123 8.566333 7 Li s - 95 5.676032 6 Li px 96 -5.675948 6 Li py - 124 5.613286 7 Li px 125 -5.613515 7 Li py - 97 4.037635 6 Li pz 126 -3.922694 7 Li pz + 73 40.277736 5 Li s 14 -15.448845 1 Li s + 102 -15.075035 6 Li s 65 -10.597967 5 Li s + 131 -9.753942 7 Li s 67 6.432651 5 Li py + 66 6.169241 5 Li px 68 -6.153590 5 Li pz + 75 -4.112264 5 Li py 6 4.057419 1 Li s - Vector 70 Occ=0.000000D+00 E= 3.401216D-01 - MO Center= 9.2D-02, 6.8D-02, -5.8D-02, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.371615D-01 + MO Center= -4.5D-02, -6.4D-02, -4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.995715 5 Li s 73 -8.939228 5 Li s - 98 -5.436328 6 Li s 65 4.672492 5 Li s - 102 4.417813 6 Li s 127 -3.512109 7 Li s - 68 3.400747 5 Li pz 67 -3.320863 5 Li py - 66 -3.218319 5 Li px 33 -3.169310 2 H s + 10 10.744055 1 Li s 14 -7.538535 1 Li s + 98 -5.116716 6 Li s 6 4.242678 1 Li s + 102 3.562356 6 Li s 150 -3.208127 8 H s + 149 3.177914 8 H s 7 3.097134 1 Li px + 9 3.093282 1 Li pz 8 3.002386 1 Li py - Vector 71 Occ=0.000000D+00 E= 3.401227D-01 - MO Center= 1.1D-02, -1.7D-02, 1.0D-01, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.371770D-01 + MO Center= 4.8D-02, -1.6D-02, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 9.434373 6 Li s 127 -8.290945 7 Li s - 102 -7.666005 6 Li s 131 6.737101 7 Li s - 94 4.006814 6 Li s 123 -3.521089 7 Li s - 95 -3.092132 6 Li px 96 2.867331 6 Li py - 124 -2.788628 7 Li px 43 -2.718845 3 H s + 98 9.587797 6 Li s 102 -6.692878 6 Li s + 69 -5.825000 5 Li s 127 -5.391891 7 Li s + 73 4.060750 5 Li s 94 3.785213 6 Li s + 131 3.748952 7 Li s 96 2.924644 6 Li py + 43 -2.861865 3 H s 42 2.832627 3 H s - Vector 72 Occ=0.000000D+00 E= 3.401233D-01 - MO Center= -1.0D-01, -5.1D-02, -4.5D-02, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.371833D-01 + MO Center= -3.0D-03, 8.1D-02, 3.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.675246 1 Li s 14 -8.676827 1 Li s - 127 -6.652469 7 Li s 131 5.406034 7 Li s - 6 4.536154 1 Li s 9 3.331624 1 Li pz - 8 3.266983 1 Li py 150 -3.076904 8 H s - 7 3.051357 1 Li px 149 2.879096 8 H s + 127 -9.013548 7 Li s 69 8.735981 5 Li s + 131 6.264146 7 Li s 73 -6.099171 5 Li s + 123 -3.557221 7 Li s 65 3.448527 5 Li s + 53 2.690991 4 H s 124 -2.684707 7 Li px + 126 2.679620 7 Li pz 52 -2.659639 4 H s - Vector 73 Occ=0.000000D+00 E= 3.434415D-01 - MO Center= 2.9D-05, 4.3D-06, 5.1D-05, r^2= 1.0D+01 + Vector 73 Occ=0.000000D+00 E= 3.419248D-01 + MO Center= 6.3D-06, -1.1D-04, -2.1D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.985706 1 Li dxx 83 0.985728 5 Li dxx - 112 0.985739 6 Li dxx 141 0.985721 7 Li dxx - 27 -0.646097 1 Li dyy 86 -0.646134 5 Li dyy - 115 -0.645791 6 Li dyy 144 -0.645783 7 Li dyy - 29 -0.339736 1 Li dzz 88 -0.339740 5 Li dzz + 29 0.938723 1 Li dzz 88 0.938783 5 Li dzz + 117 0.938623 6 Li dzz 146 0.938628 7 Li dzz + 27 -0.772993 1 Li dyy 86 -0.772837 5 Li dyy + 115 -0.772833 6 Li dyy 144 -0.772887 7 Li dyy + 101 -0.259506 6 Li pz 13 0.257691 1 Li pz - Vector 74 Occ=0.000000D+00 E= 3.434415D-01 - MO Center= 5.1D-06, 1.6D-05, 5.1D-04, r^2= 1.0D+01 + Vector 74 Occ=0.000000D+00 E= 3.419249D-01 + MO Center= 1.4D-04, 3.5D-05, -5.3D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.941947 1 Li dzz 88 0.941979 5 Li dzz - 117 0.942138 6 Li dzz 146 0.942127 7 Li dzz - 27 -0.765114 1 Li dyy 86 -0.765071 5 Li dyy - 115 -0.765429 6 Li dyy 144 -0.765486 7 Li dyy - 13 0.272282 1 Li pz 72 0.272404 5 Li pz + 24 0.988103 1 Li dxx 83 0.988263 5 Li dxx + 112 0.988196 6 Li dxx 141 0.988158 7 Li dxx + 27 -0.637437 1 Li dyy 86 -0.637602 5 Li dyy + 115 -0.637892 6 Li dyy 144 -0.637785 7 Li dyy + 29 -0.350486 1 Li dzz 88 -0.350597 5 Li dzz - Vector 75 Occ=0.000000D+00 E= 3.510998D-01 - MO Center= -2.5D-02, -2.5D-02, 5.3D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.499759D-01 + MO Center= -1.1D-01, 4.9D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -14.399224 5 Li s 14 13.741736 1 Li s - 32 -5.580288 2 H s 149 5.325425 8 H s - 69 -3.350232 5 Li s 10 3.197543 1 Li s - 65 2.228826 5 Li s 6 -2.126945 1 Li s - 95 -1.987100 6 Li px 96 -1.985979 6 Li py + 102 15.314873 6 Li s 14 -12.278520 1 Li s + 42 5.891971 3 H s 149 -4.727573 8 H s + 98 3.232598 6 Li s 10 -2.595466 1 Li s + 94 -2.386691 6 Li s 66 1.997927 5 Li px + 124 1.990995 7 Li px 7 1.964146 1 Li px - Vector 76 Occ=0.000000D+00 E= 3.511030D-01 - MO Center= 1.3D-02, 3.7D-02, 4.1D-04, r^2= 1.2D+01 + Vector 76 Occ=0.000000D+00 E= 3.499778D-01 + MO Center= 2.9D-01, -2.4D-02, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.421551 1 Li s 102 -10.174917 6 Li s - 131 -9.738321 7 Li s 73 9.491669 5 Li s - 149 4.034277 8 H s 42 -3.938346 3 H s - 52 -3.769493 4 H s 32 3.673630 2 H s - 9 -2.768005 1 Li pz 68 -2.772081 5 Li pz + 131 13.095357 7 Li s 14 -11.552983 1 Li s + 102 -7.252153 6 Li s 73 5.709748 5 Li s + 52 5.040366 4 H s 149 -4.444538 8 H s + 42 -2.792647 3 H s 127 2.773653 7 Li s + 67 2.641029 5 Li py 8 2.625917 1 Li py - Vector 77 Occ=0.000000D+00 E= 3.511058D-01 - MO Center= 1.2D-02, -1.2D-02, -5.3D-01, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.499801D-01 + MO Center= -1.8D-01, -4.7D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.253456 7 Li s 102 13.945085 6 Li s - 52 -5.511113 4 H s 42 5.391584 3 H s - 127 -3.295070 7 Li s 98 3.223101 6 Li s - 123 2.211452 7 Li s 94 -2.163782 6 Li s - 7 1.989609 1 Li px 8 -1.988652 1 Li py + 73 16.096361 5 Li s 131 -10.852914 7 Li s + 32 6.187459 2 H s 52 -4.176614 4 H s + 69 3.393652 5 Li s 14 -2.874601 1 Li s + 65 -2.508813 5 Li s 102 -2.368838 6 Li s + 127 -2.292487 7 Li s 95 1.939986 6 Li px - Vector 78 Occ=0.000000D+00 E= 3.860388D-01 - MO Center= 1.2D-01, 1.2D-01, 5.3D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.826855D-01 + MO Center= 5.4D-01, 9.2D-02, 9.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.229175 6 Li pz 126 -5.229259 7 Li pz - 66 3.219365 5 Li px 95 -3.218023 6 Li px - 67 -3.185342 5 Li py 113 -3.182181 6 Li dxy - 125 3.184109 7 Li py 142 3.182162 7 Li dxy - 101 -2.266462 6 Li pz 130 2.266355 7 Li pz + 66 5.263271 5 Li px 95 -5.264351 6 Li px + 87 -3.205457 5 Li dyz 116 3.205168 6 Li dyz + 97 3.143564 6 Li pz 126 -3.144292 7 Li pz + 67 -3.038845 5 Li py 125 3.040174 7 Li py + 70 -2.256842 5 Li px 99 2.254672 6 Li px - Vector 79 Occ=0.000000D+00 E= 3.860394D-01 - MO Center= -9.7D-02, -1.4D-01, 1.3D-02, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.826874D-01 + MO Center= -3.8D-02, -3.0D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -4.189077 1 Li py 96 4.189173 6 Li py - 7 4.033648 1 Li px 124 -4.033730 7 Li px - 66 -3.357008 5 Li px 95 3.356897 6 Li px - 67 3.201587 5 Li py 125 -3.201460 7 Li py - 26 2.550259 1 Li dxz 114 -2.550314 6 Li dxz + 8 4.662099 1 Li py 96 -4.655978 6 Li py + 97 -4.009670 6 Li pz 126 4.004178 7 Li pz + 9 -3.109029 1 Li pz 68 3.103547 5 Li pz + 26 -2.838164 1 Li dxz 114 2.838498 6 Li dxz + 67 2.457551 5 Li py 113 2.439500 6 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.860400D-01 - MO Center= -2.3D-02, 2.3D-02, -5.5D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.826894D-01 + MO Center= -5.0D-01, 2.1D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.290907 1 Li pz 68 -5.290649 5 Li pz - 25 -3.222150 1 Li dxy 84 3.222209 5 Li dxy - 7 -2.754660 1 Li px 67 -2.763825 5 Li py - 124 2.753363 7 Li px 125 2.762616 7 Li py - 8 -2.539093 1 Li py 66 -2.530225 5 Li px + 7 5.069897 1 Li px 124 -5.070807 7 Li px + 9 -3.681425 1 Li pz 68 3.678271 5 Li pz + 67 3.588427 5 Li py 125 -3.588732 7 Li py + 28 -3.089247 1 Li dyz 145 3.089053 7 Li dyz + 25 2.240303 1 Li dxy 84 -2.240628 5 Li dxy - Vector 81 Occ=0.000000D+00 E= 4.428217D-01 - MO Center= -6.7D-06, -7.9D-06, 2.3D-05, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.404184D-01 + MO Center= -2.1D-06, 8.4D-05, 3.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.380021 1 Li s 65 3.379985 5 Li s - 94 3.380054 6 Li s 123 3.380058 7 Li s - 24 -1.549315 1 Li dxx 27 -1.549339 1 Li dyy - 29 -1.549328 1 Li dzz 83 -1.549306 5 Li dxx - 86 -1.549330 5 Li dyy 88 -1.549313 5 Li dzz + 6 3.415425 1 Li s 65 3.415690 5 Li s + 94 3.415432 6 Li s 123 3.415624 7 Li s + 24 -1.563626 1 Li dxx 27 -1.563623 1 Li dyy + 29 -1.563627 1 Li dzz 83 -1.563713 5 Li dxx + 86 -1.563706 5 Li dyy 88 -1.563698 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.748337D-01 - MO Center= -1.7D-03, 1.8D-03, 1.1D-01, r^2= 7.9D+00 + Vector 82 Occ=0.000000D+00 E= 4.726295D-01 + MO Center= -5.6D-02, -4.9D-02, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.838816 7 Li s 102 -4.760414 6 Li s - 127 -4.652982 7 Li s 98 4.577803 6 Li s - 52 3.475967 4 H s 42 -3.419719 3 H s - 53 -2.600469 4 H s 43 2.558394 3 H s - 123 -2.396319 7 Li s 94 2.357577 6 Li s + 10 5.403215 1 Li s 14 -5.137694 1 Li s + 149 -3.814954 8 H s 69 -3.697956 5 Li s + 73 3.512725 5 Li s 150 2.840059 8 H s + 6 2.736765 1 Li s 32 2.610134 2 H s + 29 -2.300382 1 Li dzz 24 -2.119268 1 Li dxx - Vector 83 Occ=0.000000D+00 E= 4.748341D-01 - MO Center= -7.5D-02, -7.4D-02, -6.3D-02, r^2= 7.9D+00 + Vector 83 Occ=0.000000D+00 E= 4.726310D-01 + MO Center= -1.2D-02, 1.1D-01, 5.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -5.862074 1 Li s 10 5.635426 1 Li s - 149 -4.210386 8 H s 150 3.149954 8 H s - 6 2.902420 1 Li s 24 -2.230156 1 Li dxx - 27 -2.226027 1 Li dyy 131 2.201574 7 Li s - 29 -2.178636 1 Li dzz 102 2.146475 6 Li s + 127 -4.568266 7 Li s 131 4.341992 7 Li s + 69 4.264513 5 Li s 73 -4.051899 5 Li s + 52 3.224538 4 H s 32 -3.009558 2 H s + 53 -2.400558 4 H s 123 -2.313701 7 Li s + 33 2.240484 2 H s 65 2.159582 5 Li s - Vector 84 Occ=0.000000D+00 E= 4.748343D-01 - MO Center= 7.7D-02, 7.2D-02, -4.4D-02, r^2= 7.9D+00 + Vector 84 Occ=0.000000D+00 E= 4.726330D-01 + MO Center= 6.9D-02, -6.5D-02, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.680902 5 Li s 69 5.461645 5 Li s - 32 -4.080144 2 H s 33 3.052502 2 H s - 65 2.812839 5 Li s 102 2.703063 6 Li s - 98 -2.598601 6 Li s 131 2.513006 7 Li s - 127 -2.415826 7 Li s 83 -2.204127 5 Li dxx + 98 5.554964 6 Li s 102 -5.280380 6 Li s + 42 -3.917904 3 H s 127 -3.344849 7 Li s + 131 3.175248 7 Li s 43 2.916802 3 H s + 94 2.812914 6 Li s 52 2.362006 4 H s + 117 -2.332853 6 Li dzz 112 -2.182736 6 Li dxx - Vector 85 Occ=0.000000D+00 E= 4.800325D-01 - MO Center= 4.4D-02, 3.5D-02, -1.1D-01, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.781805D-01 + MO Center= -3.1D-02, -6.7D-02, -3.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.109834 5 Li s 14 -6.277511 1 Li s - 69 3.807313 5 Li s 32 3.227918 2 H s - 10 -2.624455 1 Li s 33 -2.379866 2 H s - 102 -2.282516 6 Li s 149 -2.224316 8 H s - 150 1.639927 8 H s 86 -1.484720 5 Li dyy + 14 9.946372 1 Li s 102 -6.058169 6 Li s + 10 3.724627 1 Li s 149 3.436547 8 H s + 150 -2.506089 8 H s 73 -2.439463 5 Li s + 98 -2.259984 6 Li s 42 -2.090826 3 H s + 43 1.524858 3 H s 131 -1.448789 7 Li s - Vector 86 Occ=0.000000D+00 E= 4.800327D-01 - MO Center= 2.1D-02, -2.9D-02, 1.1D-01, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 4.781831D-01 + MO Center= 6.1D-02, -2.6D-04, -4.5D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.703559 6 Li s 131 -6.899729 7 Li s - 98 3.636144 6 Li s 42 3.083987 3 H s - 127 -2.882695 7 Li s 52 -2.444905 4 H s - 43 -2.273667 3 H s 14 -2.112218 1 Li s - 53 1.802514 4 H s 66 1.505501 5 Li px + 73 8.083114 5 Li s 102 -8.100893 6 Li s + 69 3.018846 5 Li s 98 -3.024385 6 Li s + 32 2.788809 2 H s 42 -2.795192 3 H s + 131 2.579167 7 Li s 14 -2.561391 1 Li s + 33 -2.033809 2 H s 43 2.038643 3 H s - Vector 87 Occ=0.000000D+00 E= 4.800331D-01 - MO Center= -6.5D-02, -5.6D-03, -1.8D-03, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.781856D-01 + MO Center= -3.1D-02, 6.7D-02, 3.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.216413 1 Li s 131 -6.931046 7 Li s - 102 -3.871390 6 Li s 73 3.586004 5 Li s - 10 3.015269 1 Li s 127 -2.895637 7 Li s - 149 2.556611 8 H s 52 -2.455649 4 H s - 150 -1.884946 8 H s 53 1.810403 4 H s + 131 9.965989 7 Li s 73 -6.067376 5 Li s + 127 3.724960 7 Li s 52 3.437318 4 H s + 53 -2.506831 4 H s 102 -2.405676 6 Li s + 69 -2.266692 5 Li s 32 -2.092249 2 H s + 33 1.525879 2 H s 14 -1.492926 1 Li s - Vector 88 Occ=0.000000D+00 E= 4.940318D-01 - MO Center= 1.2D-05, 1.4D-06, 4.4D-05, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.927189D-01 + MO Center= 1.4D-05, 5.7D-06, -9.6D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.021785 1 Li py 67 -1.021759 5 Li py - 96 1.021521 6 Li py 125 -1.021558 7 Li py - 27 0.846848 1 Li dyy 86 0.846826 5 Li dyy - 115 0.846652 6 Li dyy 144 0.846680 7 Li dyy - 9 -0.812815 1 Li pz 68 -0.812790 5 Li pz + 7 1.065286 1 Li px 66 -1.065433 5 Li px + 95 -1.065696 6 Li px 124 1.065581 7 Li px + 24 0.889541 1 Li dxx 83 0.889639 5 Li dxx + 112 0.889816 6 Li dxx 141 0.889688 7 Li dxx + 8 -0.699023 1 Li py 67 0.699167 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.940318D-01 - MO Center= 3.3D-06, 7.1D-06, 5.9D-05, r^2= 8.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.927190D-01 + MO Center= -4.5D-06, -9.8D-05, -4.8D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.059271 1 Li px 66 -1.059275 5 Li px - 95 -1.059022 6 Li px 124 1.058990 7 Li px - 24 0.877923 1 Li dxx 83 0.877928 5 Li dxx - 112 0.877721 6 Li dxx 141 0.877702 7 Li dxx - 9 -0.710403 1 Li pz 68 -0.710385 5 Li pz + 9 1.018835 1 Li pz 68 1.019104 5 Li pz + 97 -1.018652 6 Li pz 126 -1.018891 7 Li pz + 29 0.850714 1 Li dzz 88 0.850883 5 Li dzz + 117 0.850551 6 Li dzz 146 0.850805 7 Li dzz + 8 -0.826699 1 Li py 67 0.826374 5 Li py - Vector 90 Occ=0.000000D+00 E= 5.047180D-01 - MO Center= 8.1D-02, 8.3D-02, 3.8D-01, r^2= 7.6D+00 + Vector 90 Occ=0.000000D+00 E= 5.042433D-01 + MO Center= 3.1D-01, -2.3D-01, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -2.277459 6 Li dxy 142 2.277455 7 Li dxy - 97 2.158698 6 Li pz 126 -2.158670 7 Li pz - 85 1.398063 5 Li dxz 143 -1.398122 7 Li dxz - 87 -1.371380 5 Li dyz 116 1.371447 6 Li dyz - 67 -1.325231 5 Li py 125 1.325739 7 Li py + 87 -2.076729 5 Li dyz 116 2.076698 6 Li dyz + 66 1.983696 5 Li px 95 -1.983319 6 Li px + 26 -1.864248 1 Li dxz 114 1.863970 6 Li dxz + 8 1.781052 1 Li py 96 -1.779225 6 Li py + 25 1.604159 1 Li dxy 84 -1.603972 5 Li dxy + + Vector 91 Occ=0.000000D+00 E= 5.042439D-01 + MO Center= -7.8D-02, -7.6D-02, 3.8D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 -2.288601 6 Li dxy 142 2.288342 7 Li dxy + 97 2.186502 6 Li pz 126 -2.185108 7 Li pz + 28 -1.396905 1 Li dyz 145 1.396819 7 Li dyz + 26 1.360015 1 Li dxz 114 -1.359795 6 Li dxz + 7 1.334314 1 Li px 124 -1.333591 7 Li px + + Vector 92 Occ=0.000000D+00 E= 5.042443D-01 + MO Center= -2.3D-01, 3.1D-01, -2.0D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -2.080731 5 Li dxz 143 2.080549 7 Li dxz + 67 1.987776 5 Li py 125 -1.986735 7 Li py + 28 -1.824972 1 Li dyz 145 1.824862 7 Li dyz + 7 1.743119 1 Li px 124 -1.742423 7 Li px + 25 1.666082 1 Li dxy 84 -1.665874 5 Li dxy + + Vector 93 Occ=0.000000D+00 E= 5.163233D-01 + MO Center= 1.6D-05, 1.5D-06, -2.2D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.665286 2 H s 43 6.665512 3 H s + 53 6.665632 4 H s 150 6.665355 8 H s + 10 -4.559196 1 Li s 69 -4.559193 5 Li s + 98 -4.558314 6 Li s 127 -4.559014 7 Li s + 32 -3.450594 2 H s 42 -3.450768 3 H s + + Vector 94 Occ=0.000000D+00 E= 5.706078D-01 + MO Center= -3.7D-02, 3.1D-02, 9.1D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.050484 7 Li s 94 -3.475446 6 Li s + 125 -3.424217 7 Li py 124 3.152881 7 Li px + 96 -2.866430 6 Li py 95 2.595395 6 Li px + 126 -2.341904 7 Li pz 8 -2.051573 1 Li py + 113 1.713720 6 Li dxy 142 -1.583984 7 Li dxy + + Vector 95 Occ=0.000000D+00 E= 5.706134D-01 + MO Center= -2.2D-02, -8.5D-02, -1.3D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.660916 1 Li s 94 -3.832956 6 Li s + 9 3.528307 1 Li pz 97 3.234529 6 Li pz + 7 2.762097 1 Li px 95 2.469325 6 Li px + 126 2.409543 7 Li pz 68 2.115676 5 Li pz + 8 1.942111 1 Li py 29 1.694550 1 Li dzz + + Vector 96 Occ=0.000000D+00 E= 5.706259D-01 + MO Center= 5.9D-02, 5.4D-02, -7.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.360557 5 Li s 67 -3.341442 5 Li py + 66 -3.219792 5 Li px 68 2.905269 5 Li pz + 6 -2.498898 1 Li s 8 -2.328679 1 Li py + 7 -2.206635 1 Li px 96 -2.012136 6 Li py + 124 -1.767718 7 Li px 25 -1.637189 1 Li dxy + + Vector 97 Occ=0.000000D+00 E= 6.881582D-01 + MO Center= 1.3D-01, -2.4D-01, 1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 27.950307 6 Li s 14 -15.340890 1 Li s + 131 -9.128679 7 Li s 95 5.897579 6 Li px + 96 -5.864222 6 Li py 97 5.881569 6 Li pz + 94 -3.670053 6 Li s 73 -3.480741 5 Li s + 115 -3.408985 6 Li dyy 7 3.261782 1 Li px + + Vector 98 Occ=0.000000D+00 E= 6.881602D-01 + MO Center= -2.8D-01, 7.8D-03, 1.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -23.618933 7 Li s 14 22.855446 1 Li s + 125 -5.001744 7 Li py 126 -4.979646 7 Li pz + 124 4.927916 7 Li px 8 -4.842036 1 Li py + 9 -4.819895 1 Li pz 7 -4.764108 1 Li px + 102 4.335682 6 Li s 73 -3.572168 5 Li s + + Vector 99 Occ=0.000000D+00 E= 6.881629D-01 + MO Center= 1.5D-01, 2.4D-01, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.450537 5 Li s 131 -13.834688 7 Li s + 14 -8.806729 1 Li s 66 5.995302 5 Li px + 67 5.973108 5 Li py 68 -5.987044 5 Li pz + 102 -5.809132 6 Li s 65 -3.735952 5 Li s + 86 -3.419643 5 Li dyy 88 -3.274125 5 Li dzz + + Vector 100 Occ=0.000000D+00 E= 8.813473D-01 + MO Center= 1.4D-02, 7.2D-02, -9.5D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.542314 1 Li py 96 -1.544917 6 Li py + 27 1.027373 1 Li dyy 115 -1.030430 6 Li dyy + 97 -0.929081 6 Li pz 126 0.931759 7 Li pz + 7 -0.882274 1 Li px 124 0.882881 7 Li px + 9 -0.660105 1 Li pz 68 0.662786 5 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.813475D-01 + MO Center= 2.6D-02, -8.2D-03, 4.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.383734 1 Li pz 68 -1.384417 5 Li pz + 7 -1.227379 1 Li px 124 1.229962 7 Li px + 29 0.922052 1 Li dzz 88 -0.922932 5 Li dzz + 24 -0.817960 1 Li dxx 141 0.820503 7 Li dxx + 66 -0.800343 5 Li px 95 0.802843 6 Li px + + Vector 102 Occ=0.000000D+00 E= 8.813478D-01 + MO Center= -4.0D-02, -5.8D-02, -2.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.442395 5 Li py 125 -1.444768 7 Li py + 66 -1.182360 5 Li px 95 1.183053 6 Li px + 97 -1.072299 6 Li pz 126 1.074705 7 Li pz + 86 -0.961330 5 Li dyy 144 0.963916 7 Li dyy + 83 0.787835 5 Li dxx 112 -0.788468 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 8.822020D-01 + MO Center= 1.1D-01, 1.4D-01, 2.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.540255 1 Li s 149 4.250077 8 H s + 69 -2.923471 5 Li s 14 2.618884 1 Li s + 32 -2.242620 2 H s 98 -1.846004 6 Li s + 42 -1.416241 3 H s 73 -1.386714 5 Li s + 11 1.125331 1 Li px 6 -1.025438 1 Li s + + Vector 104 Occ=0.000000D+00 E= 8.822056D-01 + MO Center= -2.4D-01, 6.0D-03, -1.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -4.701672 6 Li s 69 4.507077 5 Li s + 42 -3.606526 3 H s 32 3.457095 2 H s + 102 -2.232060 6 Li s 73 2.138512 5 Li s + 101 1.089314 6 Li pz 72 1.064434 5 Li pz + 100 -0.943467 6 Li py 71 -0.926398 5 Li py + + Vector 105 Occ=0.000000D+00 E= 8.822104D-01 + MO Center= 1.3D-01, -1.5D-01, -1.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.618171 7 Li s 52 4.309030 4 H s + 131 2.669704 7 Li s 98 -2.632000 6 Li s + 42 -2.018873 3 H s 69 -1.892170 5 Li s + 32 -1.451275 2 H s 102 -1.245895 6 Li s + 128 1.105294 7 Li px 10 -1.093487 1 Li s + + Vector 106 Occ=0.000000D+00 E= 8.923679D-01 + MO Center= 4.4D-06, 5.9D-06, 3.8D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.139542 1 Li s 65 3.139733 5 Li s + 94 3.139923 6 Li s 123 3.139858 7 Li s + 24 -1.312725 1 Li dxx 27 -1.312720 1 Li dyy + 29 -1.312774 1 Li dzz 83 -1.312656 5 Li dxx + 86 -1.312676 5 Li dyy 88 -1.312908 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.653966D-01 + MO Center= 1.3D-06, -2.3D-06, 4.3D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.786863 1 Li dzz 88 0.786855 5 Li dzz + 117 0.786875 6 Li dzz 146 0.786844 7 Li dzz + 27 -0.641724 1 Li dyy 86 -0.641700 5 Li dyy + 115 -0.641684 6 Li dyy 144 -0.641670 7 Li dyy + 9 0.569152 1 Li pz 68 0.569157 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.653967D-01 + MO Center= 5.3D-06, 1.1D-06, -8.0D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.824803 1 Li dxx 83 0.824801 5 Li dxx + 112 0.824747 6 Li dxx 141 0.824752 7 Li dxx + 7 0.596679 1 Li px 66 -0.596638 5 Li px + 95 -0.596503 6 Li px 124 0.596528 7 Li px + 27 -0.538083 1 Li dyy 86 -0.538112 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.026894D+00 + MO Center= -4.1D-02, 2.9D-02, -3.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.345423 3 H s 94 1.618196 6 Li s + 43 -1.436048 3 H s 32 -1.015327 2 H s + 98 -0.984945 6 Li s 52 -0.912482 4 H s + 102 -0.797556 6 Li s 65 -0.700390 5 Li s + 123 -0.629417 7 Li s 33 0.621733 2 H s + + Vector 110 Occ=0.000000D+00 E= 1.026894D+00 + MO Center= 1.4D-02, -5.3D-02, -1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.122023 4 H s 32 -1.681366 2 H s + 123 1.463974 7 Li s 53 -1.299345 4 H s + 65 -1.159922 5 Li s 33 1.029471 2 H s + 127 -0.890867 7 Li s 131 -0.720746 7 Li s + 69 0.706105 5 Li s 38 -0.613763 2 H py + + Vector 111 Occ=0.000000D+00 E= 1.026895D+00 + MO Center= 2.7D-02, 2.5D-02, 4.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.295774 8 H s 6 1.583686 1 Li s + 150 -1.405682 8 H s 32 -1.340237 2 H s + 10 -0.964513 1 Li s 65 -0.924635 5 Li s + 33 0.820652 2 H s 14 -0.784250 1 Li s + 39 0.619665 2 H pz 9 0.580983 1 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.087050D+00 + MO Center= -2.1D-06, 3.9D-06, 4.3D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.728212 1 Li dxy 78 0.728213 5 Li dxy + 107 -0.728214 6 Li dxy 136 -0.728220 7 Li dxy + 20 -0.593134 1 Li dxz 79 0.593138 5 Li dxz + 108 -0.593135 6 Li dxz 137 0.593144 7 Li dxz + 25 -0.453028 1 Li dxy 84 -0.453010 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.087050D+00 + MO Center= 6.5D-06, 1.3D-06, 1.8D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.762880 1 Li dyz 81 -0.762888 5 Li dyz + 110 -0.762887 6 Li dyz 139 0.762879 7 Li dyz + 20 -0.498415 1 Li dxz 79 0.498426 5 Li dxz + 108 -0.498425 6 Li dxz 137 0.498422 7 Li dxz + 28 -0.474581 1 Li dyz 87 0.474594 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.179769D+00 + MO Center= 3.1D-02, -6.9D-02, 2.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.615839 6 Li s 14 -4.395941 1 Li s + 73 -1.605267 5 Li s 97 1.549455 6 Li pz + 95 1.540884 6 Li px 96 -1.516670 6 Li py + 113 1.394659 6 Li dxy 116 1.328600 6 Li dyz + 114 -1.141587 6 Li dxz 98 -1.069997 6 Li s + + Vector 115 Occ=0.000000D+00 E= 1.179769D+00 + MO Center= -4.1D-02, -3.8D-03, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.382871 1 Li s 131 -4.674896 7 Li s + 73 -3.089968 5 Li s 102 2.382000 6 Li s + 26 -1.328125 1 Li dxz 8 -1.285193 1 Li py + 9 -1.237724 1 Li pz 7 -1.223980 1 Li px + 143 -1.222010 7 Li dxz 125 -1.125048 7 Li py + + Vector 116 Occ=0.000000D+00 E= 1.179770D+00 + MO Center= 1.0D-02, 7.3D-02, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.115491 5 Li s 131 -5.217660 7 Li s + 66 1.439021 5 Li px 68 -1.427051 5 Li pz + 67 1.391684 5 Li py 87 1.343652 5 Li dyz + 84 -1.251423 5 Li dxy 124 1.237340 7 Li px + 126 -1.225342 7 Li pz 145 1.210024 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.238405D+00 + MO Center= -4.8D-06, -3.2D-06, -3.4D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.864736 1 Li s 65 3.864567 5 Li s + 94 3.863771 6 Li s 123 3.863862 7 Li s + 33 2.278057 2 H s 43 2.278109 3 H s + 53 2.278099 4 H s 150 2.277993 8 H s + 32 -1.799741 2 H s 42 -1.799728 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.291887D+00 + MO Center= -5.0D-01, -3.6D-01, -3.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.552395 1 Li s 14 -6.026257 1 Li s + 123 -5.126299 7 Li s 10 3.302043 1 Li s + 94 -2.989081 6 Li s 131 2.932515 7 Li s + 65 -2.439088 5 Li s 24 -2.273046 1 Li dxx + 27 -2.205639 1 Li dyy 29 -2.188294 1 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.291889D+00 + MO Center= -1.0D-01, 2.1D-01, 4.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.280310 7 Li s 94 -6.913339 6 Li s + 131 -5.292658 7 Li s 65 -3.994375 5 Li s + 102 3.949781 6 Li s 127 2.904444 7 Li s + 73 2.279664 5 Li s 98 -2.162792 6 Li s + 146 -2.075139 7 Li dzz 144 -1.983004 7 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.291890D+00 + MO Center= 6.0D-01, 1.5D-01, -1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.617182 5 Li s 94 -7.594226 6 Li s + 73 -5.490869 5 Li s 102 4.334238 6 Li s + 69 3.009546 5 Li s 98 -2.376133 6 Li s + 83 -2.163959 5 Li dxx 86 -1.968684 5 Li dyy + 88 -1.943486 5 Li dzz 112 1.823172 6 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.311326D+00 + MO Center= -2.3D-02, -3.1D-01, 1.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.591672 1 Li py 96 -1.591042 6 Li py + 26 -1.253652 1 Li dxz 114 1.253741 6 Li dxz + 7 -1.022812 1 Li px 124 1.022814 7 Li px + 66 0.932248 5 Li px 95 -0.932274 6 Li px + 20 0.885186 1 Li dxz 108 -0.885250 6 Li dxz + + Vector 122 Occ=0.000000D+00 E= 1.311326D+00 + MO Center= 3.4D-02, 2.0D-04, 3.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.210851 5 Li px 95 -1.211165 6 Li px + 97 1.159023 6 Li pz 126 -1.159497 7 Li pz + 9 -1.148486 1 Li pz 68 1.147992 5 Li pz + 7 1.096334 1 Li px 124 -1.096699 7 Li px + 87 -0.953828 5 Li dyz 116 0.953743 6 Li dyz + + Vector 123 Occ=0.000000D+00 E= 1.311326D+00 + MO Center= -1.1D-02, 3.1D-01, -1.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.591617 5 Li py 125 -1.591538 7 Li py + 85 -1.253647 5 Li dxz 143 1.253625 7 Li dxz + 9 -1.013843 1 Li pz 68 1.013414 5 Li pz + 97 -0.943646 6 Li pz 126 0.943183 7 Li pz + 79 0.885219 5 Li dxz 137 -0.885203 7 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.318148D+00 + MO Center= -5.2D-06, -4.7D-05, -5.9D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.499687 1 Li dxx 77 0.499700 5 Li dxx + 106 0.499711 6 Li dxx 135 0.499728 7 Li dxx + 37 -0.372363 2 H px 47 -0.372364 3 H px + 57 0.372385 4 H px 154 0.372337 8 H px + 21 -0.327064 1 Li dyy 80 -0.327037 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.318148D+00 + MO Center= -5.9D-05, 1.7D-05, 6.0D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.477318 1 Li dzz 82 0.477306 5 Li dzz + 111 0.477311 6 Li dzz 140 0.477317 7 Li dzz + 21 -0.388202 1 Li dyy 80 -0.388203 5 Li dyy + 109 -0.388195 6 Li dyy 138 -0.388213 7 Li dyy + 39 0.355682 2 H pz 49 -0.355690 3 H pz + + Vector 126 Occ=0.000000D+00 E= 1.371743D+00 + MO Center= -2.7D-01, -2.1D-01, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.608995 1 Li dyz 145 -0.608990 7 Li dyz + 18 0.587934 1 Li dxx 135 -0.587936 7 Li dxx + 26 -0.556855 1 Li dxz 114 0.556868 6 Li dxz + 21 -0.537649 1 Li dyy 109 0.537631 6 Li dyy + 22 -0.442579 1 Li dyz 139 0.442577 7 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.371744D+00 + MO Center= 5.3D-02, -5.2D-02, -3.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.671765 1 Li dxy 84 -0.671782 5 Li dxy + 23 0.648573 1 Li dzz 82 -0.648582 5 Li dzz + 19 -0.488205 1 Li dxy 78 0.488218 5 Li dxy + 9 -0.462712 1 Li pz 68 0.462591 5 Li pz + 87 -0.388666 5 Li dyz 116 0.388660 6 Li dyz + + Vector 128 Occ=0.000000D+00 E= 1.371744D+00 + MO Center= 2.2D-01, 2.6D-01, 2.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.578726 5 Li dxz 143 -0.578722 7 Li dxz + 80 -0.558749 5 Li dyy 138 0.558758 7 Li dyy + 113 -0.539713 6 Li dxy 142 0.539710 7 Li dxy + 87 -0.531430 5 Li dyz 116 0.531420 6 Li dyz + 111 0.521065 6 Li dzz 140 -0.521058 7 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.482063D+00 + MO Center= 3.9D-03, -3.8D-03, -6.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.380563 7 Li s 102 7.336115 6 Li s + 123 -3.834718 7 Li s 94 3.812480 6 Li s + 117 -1.586199 6 Li dzz 146 1.592865 7 Li dzz + 53 1.425560 4 H s 43 -1.417074 3 H s + 141 1.373230 7 Li dxx 112 -1.363884 6 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.482064D+00 + MO Center= 3.2D-01, 3.3D-01, 9.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.665899 1 Li s 102 -4.842560 6 Li s + 131 -4.734705 7 Li s 6 3.981791 1 Li s + 94 -2.517251 6 Li s 123 -2.463255 7 Li s + 73 1.911351 5 Li s 24 -1.566721 1 Li dxx + 27 -1.569854 1 Li dyy 150 -1.480786 8 H s + + Vector 131 Occ=0.000000D+00 E= 1.482066D+00 + MO Center= -3.2D-01, -3.2D-01, 5.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.809582 5 Li s 14 -4.737161 1 Li s + 65 4.576235 5 Li s 6 -2.461453 1 Li s + 131 -2.077832 7 Li s 102 -1.994585 6 Li s + 88 -1.779199 5 Li dzz 33 -1.701360 2 H s + 83 -1.696146 5 Li dxx 86 -1.698694 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.532740D+00 + MO Center= 3.8D-05, 2.6D-05, 8.1D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.886131 1 Li s 65 13.886294 5 Li s + 94 13.886240 6 Li s 123 13.886359 7 Li s + 24 -4.602876 1 Li dxx 27 -4.602899 1 Li dyy + 29 -4.602843 1 Li dzz 83 -4.603008 5 Li dxx + 86 -4.602986 5 Li dyy 88 -4.602959 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.642935D+00 + MO Center= 4.3D-05, -3.7D-06, 3.9D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.943855 1 Li s 65 4.944177 5 Li s + 94 4.945677 6 Li s 123 4.944270 7 Li s + 24 -1.662124 1 Li dxx 27 -1.662148 1 Li dyy + 29 -1.662128 1 Li dzz 83 -1.662424 5 Li dxx + 86 -1.662407 5 Li dyy 88 -1.662404 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.683355D+00 + MO Center= 2.0D-01, -9.1D-01, 2.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.775276 6 Li s 6 -12.691673 1 Li s + 102 11.599381 6 Li s 14 -9.328075 1 Li s + 112 -7.106509 6 Li dxx 117 -7.109236 6 Li dzz + 115 -7.010713 6 Li dyy 24 5.741013 1 Li dxx + 29 5.743771 1 Li dzz 27 5.591415 1 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.683363D+00 + MO Center= -3.0D-02, -6.0D-03, -3.6D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.163474 1 Li s 65 -11.833647 5 Li s + 14 8.944736 1 Li s 73 -8.702495 5 Li s + 123 -8.124095 7 Li s 94 7.794971 6 Li s + 131 -5.972778 7 Li s 102 5.730535 6 Li s + 27 -5.558767 1 Li dyy 24 -5.420008 1 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.683371D+00 + MO Center= -1.7D-01, 9.2D-01, 1.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 15.592551 7 Li s 65 -12.966352 5 Li s + 131 11.465658 7 Li s 73 -9.537485 5 Li s + 141 -7.026388 7 Li dxx 146 -7.028591 7 Li dzz + 144 -6.925916 7 Li dyy 83 5.863740 5 Li dxx + 88 5.865978 5 Li dzz 86 5.717504 5 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.601597D+00 + MO Center= 3.4D-05, 1.3D-05, 4.4D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.286703 2 H s 43 2.286718 3 H s + 53 2.286730 4 H s 150 2.286734 8 H s + 10 -1.568284 1 Li s 69 -1.568293 5 Li s + 98 -1.568263 6 Li s 127 -1.568292 7 Li s + 32 -1.368707 2 H s 42 -1.368728 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.685957D+00 + MO Center= 9.4D-01, -3.1D-01, -3.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.807809 7 Li s 14 -5.456301 1 Li s + 51 -2.139421 4 H s 52 1.936290 4 H s + 53 -1.646435 4 H s 102 -1.586473 6 Li s + 148 1.494971 8 H s 149 -1.353017 8 H s + 50 1.332484 4 H s 150 1.150557 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.685958D+00 + MO Center= -2.0D-01, 8.8D-01, -3.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.466028 6 Li s 14 -5.665042 1 Li s + 131 -2.383516 7 Li s 41 -2.045566 3 H s + 42 1.851348 3 H s 43 -1.574260 3 H s + 148 1.551994 8 H s 149 -1.404640 8 H s + 40 1.274026 3 H s 150 1.194431 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.685959D+00 + MO Center= -7.4D-01, -5.6D-01, 6.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.334930 5 Li s 102 -3.482924 6 Li s + 14 -2.920709 1 Li s 31 -2.283517 2 H s + 32 2.066719 2 H s 131 -1.931295 7 Li s + 33 -1.757413 2 H s 30 1.422227 2 H s + 69 1.132239 5 Li s 41 0.954181 3 H s + + Vector 141 Occ=0.000000D+00 E= 4.139832D+00 + MO Center= 4.5D-01, 2.6D-02, -2.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.986047 5 Li s 102 -2.817793 6 Li s + 69 1.442849 5 Li s 98 -1.361557 6 Li s + 65 -1.002201 5 Li s 94 0.945734 6 Li s + 32 0.631305 2 H s 42 -0.595737 3 H s + 153 0.546794 8 H pz 55 -0.542655 4 H py + + Vector 142 Occ=0.000000D+00 E= 4.139832D+00 + MO Center= -2.1D-02, -1.6D-01, -1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.639809 1 Li s 102 -2.113754 6 Li s + 73 -1.889913 5 Li s 131 1.363858 7 Li s + 10 1.275775 1 Li s 98 -1.021444 6 Li s + 69 -0.913225 5 Li s 6 -0.886129 1 Li s + 94 0.709491 6 Li s 127 0.658904 7 Li s + + Vector 143 Occ=0.000000D+00 E= 4.139833D+00 + MO Center= -4.2D-01, 1.3D-01, 1.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.283597 7 Li s 14 -2.382625 1 Li s + 127 1.586778 7 Li s 10 -1.151375 1 Li s + 123 -1.102127 7 Li s 6 0.799763 1 Li s + 52 0.694266 4 H s 35 -0.565907 2 H py + 46 -0.556616 3 H pz 149 -0.503797 8 H s + + Vector 144 Occ=0.000000D+00 E= 4.144172D+00 + MO Center= 4.4D-01, 3.0D-01, -2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.705214 1 Li px 124 -0.705128 7 Li px + 8 -0.609636 1 Li py 96 0.609451 6 Li py + 54 -0.593403 4 H px 151 0.593284 8 H px + 45 0.512980 3 H py 152 -0.512783 8 H py + 97 0.490995 6 Li pz 126 -0.490987 7 Li pz + + Vector 145 Occ=0.000000D+00 E= 4.144172D+00 + MO Center= -1.8D-01, 1.5D-01, 5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.746545 1 Li pz 68 -0.746319 5 Li pz + 36 -0.628187 2 H pz 153 0.627945 8 H pz + 66 -0.522278 5 Li px 95 0.522277 6 Li px + 39 0.485377 2 H pz 156 -0.485193 8 H pz + 8 -0.465385 1 Li py 96 0.465257 6 Li py + + Vector 146 Occ=0.000000D+00 E= 4.144172D+00 + MO Center= -2.7D-01, -4.5D-01, -3.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.702413 5 Li py 125 -0.702376 7 Li py + 35 0.591020 2 H py 55 -0.591043 4 H py + 97 -0.587595 6 Li pz 126 0.587480 7 Li pz + 66 -0.550134 5 Li px 95 0.550174 6 Li px + 46 -0.494319 3 H pz 56 0.494432 4 H pz + + Vector 147 Occ=0.000000D+00 E= 4.219319D+00 + MO Center= 6.7D-01, 5.9D-01, 4.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.940763 8 H s 6 1.567415 1 Li s + 52 -0.879825 4 H s 150 -0.848120 8 H s + 42 -0.723262 3 H s 123 -0.710623 7 Li s + 7 0.676337 1 Li px 8 0.661038 1 Li py + 151 0.639733 8 H px 152 0.628162 8 H py + + Vector 148 Occ=0.000000D+00 E= 4.219320D+00 + MO Center= -4.8D-02, 5.2D-02, -8.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.652151 3 H s 52 -1.561965 4 H s + 94 1.334324 6 Li s 123 -1.261455 7 Li s + 43 -0.721955 3 H s 53 0.682591 4 H s + 97 -0.655530 6 Li pz 126 0.636884 7 Li pz + 46 -0.604238 3 H pz 56 0.584231 4 H pz + + Vector 149 Occ=0.000000D+00 E= 4.219321D+00 + MO Center= -6.3D-01, -6.4D-01, 4.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.941463 2 H s 65 1.568039 5 Li s + 33 -0.848395 2 H s 52 -0.818262 4 H s + 42 -0.794095 3 H s 66 -0.668106 5 Li px + 67 -0.670537 5 Li py 123 -0.660801 7 Li s + 94 -0.641283 6 Li s 34 -0.633724 2 H px + + Vector 150 Occ=0.000000D+00 E= 4.220471D+00 + MO Center= -1.7D-04, -7.3D-05, -3.5D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.525210 2 H px 44 0.525197 3 H px + 54 -0.525518 4 H px 151 -0.525197 8 H px + 37 -0.443057 2 H px 47 -0.443046 3 H px + 57 0.443336 4 H px 154 0.443058 8 H px + 35 -0.355326 2 H py 45 0.355268 3 H py + + Vector 151 Occ=0.000000D+00 E= 4.220471D+00 + MO Center= -2.2D-05, -5.5D-05, -6.6D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.508459 2 H pz 46 -0.508268 3 H pz + 56 -0.508303 4 H pz 153 0.508254 8 H pz + 39 -0.428939 2 H pz 49 0.428769 3 H pz + 59 0.428799 4 H pz 156 -0.428761 8 H pz + 35 0.401361 2 H py 45 -0.401549 3 H py + + Vector 152 Occ=0.000000D+00 E= 4.255355D+00 + MO Center= -7.0D-05, -4.5D-05, -1.1D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.186141 2 H s 43 1.186127 3 H s + 53 1.186112 4 H s 150 1.186075 8 H s + 32 -1.070660 2 H s 42 -1.070624 3 H s + 52 -1.070598 4 H s 149 -1.070522 8 H s + 6 1.057146 1 Li s 65 1.057040 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.482021D+00 + MO Center= -7.5D-01, -4.7D-01, -3.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.888590 1 Li s 14 -1.724197 1 Li s + 123 -1.635252 7 Li s 1 -1.375052 1 Li s + 2 1.327904 1 Li s 131 0.976317 7 Li s + 94 -0.884261 6 Li s 10 -0.862668 1 Li s + 118 0.778436 7 Li s 119 -0.751748 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.482022D+00 + MO Center= 5.0D-01, -3.3D-01, 7.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.857484 6 Li s 102 -1.705499 6 Li s + 123 -1.597567 7 Li s 89 -1.360257 6 Li s + 90 1.313619 6 Li s 65 -1.090873 5 Li s + 131 0.953185 7 Li s 98 -0.853402 6 Li s + 118 0.760493 7 Li s 119 -0.734416 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.482022D+00 + MO Center= 2.5D-01, 8.0D-01, -3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.761489 5 Li s 123 -1.930219 7 Li s + 73 -1.648192 5 Li s 60 -1.314557 5 Li s + 61 1.269486 5 Li s 131 1.151631 7 Li s + 118 0.918848 7 Li s 119 -0.887343 7 Li s + 69 -0.824719 5 Li s 6 -0.761299 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.649115D+00 + MO Center= -4.9D-06, -3.6D-06, -4.8D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.971253 1 Li s 65 0.971247 5 Li s + 94 0.971220 6 Li s 123 0.971227 7 Li s + 1 -0.768328 1 Li s 60 -0.768321 5 Li s + 89 -0.768320 6 Li s 118 -0.768321 7 Li s + 2 0.698970 1 Li s 61 0.698962 5 Li s center of mass -------------- - x = -0.00000021 y = -0.00000023 z = -0.00000012 + x = -0.00000154 y = -0.00000119 z = -0.00000041 moments of inertia (a.u.) ------------------ - 219.732852817383 0.000032962709 -0.000005002706 - 0.000032962709 219.732861024801 -0.000004672717 - -0.000005002706 -0.000004672717 219.732862568195 + 219.213827430081 -0.000085933548 -0.000105948801 + -0.000085933548 219.213780039977 -0.000102745717 + -0.000105948801 -0.000102745717 219.213754727311 Multipole analysis of the density --------------------------------- @@ -11093,20 +20349,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000000 0.000000 -0.000002 - 1 0 1 0 -0.000001 0.000001 0.000001 -0.000003 - 1 0 0 1 -0.000004 -0.000001 -0.000001 -0.000001 + 1 1 0 0 -0.000011 0.000003 0.000003 -0.000017 + 1 0 1 0 -0.000008 0.000003 0.000003 -0.000013 + 1 0 0 1 -0.000000 0.000002 0.000002 -0.000005 - 2 2 0 0 -16.655594 -36.470506 -36.470506 56.285417 - 2 1 1 0 0.000020 0.000018 0.000018 -0.000015 - 2 1 0 1 -0.000003 -0.000005 -0.000005 0.000006 - 2 0 2 0 -16.655596 -36.470506 -36.470506 56.285416 - 2 0 1 1 -0.000002 -0.000004 -0.000004 0.000007 - 2 0 0 2 -16.655574 -36.470495 -36.470495 56.285416 + 2 2 0 0 -16.815200 -36.507782 -36.507782 56.200364 + 2 1 1 0 -0.000003 -0.000025 -0.000025 0.000047 + 2 1 0 1 -0.000018 -0.000041 -0.000041 0.000063 + 2 0 2 0 -16.815191 -36.507784 -36.507784 56.200377 + 2 0 1 1 -0.000017 -0.000045 -0.000045 0.000073 + 2 0 0 2 -16.815185 -36.507785 -36.507785 56.200384 Line search: - step= 1.00 grad=-4.1D-04 hess= 1.2D-04 energy= -30.253775 mode=downhill - new step= 1.71 predicted energy= -30.253835 + step= 1.00 grad=-3.0D-04 hess= 9.2D-05 energy= -30.253910 mode=downhill + new step= 1.64 predicted energy= -30.253948 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 @@ -11120,14 +20384,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96606068 -0.96606063 -0.96606070 - 2 h 1.0000 -1.06015206 -1.06015213 1.06015220 - 3 h 1.0000 -1.06015272 1.06015254 -1.06015260 - 4 h 1.0000 1.06015246 -1.06015286 -1.06015267 - 5 li 3.0000 0.96606041 0.96606034 -0.96606071 - 6 li 3.0000 0.96606070 -0.96606098 0.96606055 - 7 li 3.0000 -0.96606100 0.96606062 0.96606054 - 8 h 1.0000 1.06015283 1.06015300 1.06015326 + 1 li 3.0000 -0.96792021 -0.96792096 -0.96792067 + 2 h 1.0000 -1.06677679 -1.06677562 1.06677550 + 3 h 1.0000 -1.06677832 1.06677685 -1.06677666 + 4 h 1.0000 1.06677759 -1.06677915 -1.06677904 + 5 li 3.0000 0.96791789 0.96791900 -0.96791921 + 6 li 3.0000 0.96791747 -0.96791990 0.96791991 + 7 li 3.0000 -0.96792062 0.96791764 0.96791852 + 8 h 1.0000 1.06678291 1.06678207 1.06678151 Atomic Mass ----------- @@ -11136,13 +20400,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.7079481030 + Effective nuclear repulsion energy (a.u.) 22.6327234489 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000022546 -0.0000025560 -0.0000014181 + -0.0000207918 -0.0000161120 -0.0000056780 NWChem DFT Module @@ -11176,9 +20440,9 @@ 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 -------------- @@ -11203,7 +20467,7 @@ 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. @@ -11215,955 +20479,1648 @@ 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: 263.5 - Time prior to 1st pass: 263.5 + Time after variat. SCF: 35.0 + Time prior to 1st pass: 35.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000226601714 + Grid integrated density: 16.000226365957 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2538263617 -5.30D+01 3.53D-04 3.61D-05 266.8 - Grid integrated density: 16.000225740123 + d= 0,ls=0.0,diis 1 -30.2539531889 -5.29D+01 6.19D-04 4.67D-05 35.3 + Grid integrated density: 16.000225146728 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2538329329 -6.57D-06 6.71D-05 4.94D-06 269.9 - Grid integrated density: 16.000226053407 + d= 0,ls=0.0,diis 2 -30.2539414204 1.18D-05 3.92D-04 2.89D-05 35.6 + Grid integrated density: 16.000226252377 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2538336873 -7.54D-07 6.26D-05 8.32D-07 273.1 - Grid integrated density: 16.000225963883 + d= 0,ls=0.0,diis 3 -30.2539626629 -2.12D-05 1.07D-04 3.83D-06 35.9 + Grid integrated density: 16.000226003765 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2538338519 -1.65D-07 1.94D-05 1.82D-08 276.3 - Grid integrated density: 16.000225933988 + d= 0,ls=0.0,diis 4 -30.2539586221 4.04D-06 6.00D-05 3.54D-08 36.2 + Grid integrated density: 16.000225995554 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2538338573 -5.42D-09 4.61D-06 7.12D-09 279.4 + d= 0,ls=0.0,diis 5 -30.2539636748 -5.05D-06 3.51D-05 2.54D-08 36.5 + Grid integrated density: 16.000226000036 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 6 -30.2539586319 5.04D-06 1.41D-05 5.61D-09 36.8 + Grid integrated density: 16.000226003876 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -30.2539586345 -2.51D-09 1.15D-05 2.68D-09 37.1 + Grid integrated density: 16.000226003660 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 8 -30.2539586358 -1.38D-09 1.52D-05 1.22D-09 37.4 + Grid integrated density: 16.000226003538 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 9 -30.2539586369 -1.02D-09 1.11D-05 2.40D-10 37.7 + Grid integrated density: 16.000226003481 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 10 -30.2539586371 -2.47D-10 2.30D-06 3.36D-12 38.0 - Total DFT energy = -30.253833857327 - One electron energy = -87.025352754264 - Coulomb energy = 40.467344824114 - Exchange-Corr. energy = -6.403774030200 - Nuclear repulsion energy = 22.707948103023 + Total DFT energy = -30.253958637098 + One electron energy = -86.860513021608 + Coulomb energy = 40.374161458424 + Exchange-Corr. energy = -6.400330522828 + Nuclear repulsion energy = 22.632723448913 - Numeric. integr. density = 16.000225933988 + Numeric. integr. density = 16.000226003481 - Total iterative time = 15.9s + Total iterative time = 3.0s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.614694D+00 - MO Center= 8.1D-06, -1.5D-06, -7.8D-05, r^2= 2.9D+00 + Vector 1 Occ=2.000000D+00 E=-1.616186D+00 + MO Center= -2.4D-05, -1.6D-04, -5.4D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.292346 1 Li s 60 0.292349 5 Li s - 89 0.292325 6 Li s 118 0.292322 7 Li s - 2 0.218808 1 Li s 61 0.218810 5 Li s - 90 0.218793 6 Li s 119 0.218791 7 Li s + 1 0.292401 1 Li s 60 0.292347 5 Li s + 89 0.292392 6 Li s 118 0.292352 7 Li s + 2 0.218767 1 Li s 61 0.218727 5 Li s + 90 0.218760 6 Li s 119 0.218731 7 Li s + 6 0.050814 1 Li s 65 0.050809 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.613819D+00 - MO Center= 1.1D-01, 1.1D-01, -9.6D-01, r^2= 2.0D+00 + Vector 2 Occ=2.000000D+00 E=-1.615331D+00 + MO Center= -2.0D-01, -9.5D-01, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.437132 5 Li s 1 -0.389482 1 Li s - 61 0.321316 5 Li s 2 -0.286291 1 Li s + 1 0.453054 1 Li s 89 -0.367447 6 Li s + 2 0.333030 1 Li s 90 -0.270103 6 Li s + 14 0.134025 1 Li s 102 -0.108841 6 Li s + 10 0.052146 1 Li s 118 -0.045631 7 Li s + 24 -0.044107 1 Li dxx 29 -0.044113 1 Li dzz - Vector 3 Occ=2.000000D+00 E=-1.613819D+00 - MO Center= 3.4D-02, -2.5D-01, 4.7D-03, r^2= 2.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.615331D+00 + MO Center= 1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.334776 6 Li s 1 0.324213 1 Li s - 60 0.256928 5 Li s 90 -0.246079 6 Li s - 118 -0.246412 7 Li s 2 0.238314 1 Li s - 61 0.188856 5 Li s 119 -0.181126 7 Li s + 89 0.350474 6 Li s 118 -0.305107 7 Li s + 60 -0.274723 5 Li s 90 0.257626 6 Li s + 1 0.229265 1 Li s 119 -0.224278 7 Li s + 61 -0.201943 5 Li s 2 0.168527 1 Li s + 102 0.103716 6 Li s 131 -0.090309 7 Li s - Vector 4 Occ=2.000000D+00 E=-1.613819D+00 - MO Center= -1.5D-01, 1.4D-01, 9.6D-01, r^2= 2.0D+00 + Vector 4 Occ=2.000000D+00 E=-1.615331D+00 + MO Center= 5.1D-02, 9.7D-01, -5.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.443533 7 Li s 89 -0.381103 6 Li s - 119 0.326021 7 Li s 90 -0.280131 6 Li s + 60 0.425336 5 Li s 118 -0.403494 7 Li s + 61 0.312655 5 Li s 119 -0.296600 7 Li s + 73 0.125833 5 Li s 131 -0.119507 7 Li s + 69 0.048955 5 Li s 127 -0.046468 7 Li s + 83 -0.041445 5 Li dxx 88 -0.041444 5 Li dzz - Vector 5 Occ=2.000000D+00 E=-1.890537D-01 - MO Center= -1.1D-06, -1.1D-06, -1.8D-06, r^2= 3.8D+00 + Vector 5 Occ=2.000000D+00 E=-1.892534D-01 + MO Center= -8.8D-06, -6.3D-06, -2.8D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.158023 1 Li s 65 0.158023 5 Li s - 94 0.158031 6 Li s 123 0.158030 7 Li s + 6 0.159767 1 Li s 65 0.159758 5 Li s + 94 0.159759 6 Li s 123 0.159756 7 Li s + 32 0.123070 2 H s 42 0.123070 3 H s + 52 0.123071 4 H s 149 0.123067 8 H s + 31 0.120478 2 H s 41 0.120477 3 H s - Vector 6 Occ=2.000000D+00 E=-1.342802D-01 - MO Center= -1.9D-02, 1.8D-02, -9.3D-01, r^2= 4.1D+00 + Vector 6 Occ=2.000000D+00 E=-1.350380D-01 + MO Center= -7.2D-01, -6.1D-01, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.271143 3 H s 52 -0.265849 4 H s - 98 0.219710 6 Li s 127 -0.215412 7 Li s - 41 0.195760 3 H s 51 -0.191938 4 H s + 69 0.351520 5 Li s 32 0.329727 2 H s + 31 0.232285 2 H s 98 -0.163593 6 Li s + 42 -0.153357 3 H s 73 0.151028 5 Li s + 30 0.148098 2 H s 65 -0.141045 5 Li s + 127 -0.128331 7 Li s 52 -0.120363 4 H s - Vector 7 Occ=2.000000D+00 E=-1.342802D-01 - MO Center= -3.0D-01, -3.5D-01, 6.0D-02, r^2= 4.8D+00 + Vector 7 Occ=2.000000D+00 E=-1.350379D-01 + MO Center= -5.2D-02, 6.7D-02, -9.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.251722 2 H s 69 0.204463 5 Li s - 52 -0.189018 4 H s 31 0.181708 2 H s - 42 -0.178444 3 H s 127 -0.153494 7 Li s + 98 0.298609 6 Li s 42 0.279871 3 H s + 127 -0.279941 7 Li s 52 -0.262415 4 H s + 41 0.197152 3 H s 51 -0.184858 4 H s + 102 0.130130 6 Li s 40 0.125700 3 H s + 131 -0.122230 7 Li s 94 -0.119728 6 Li s - Vector 8 Occ=2.000000D+00 E=-1.342801D-01 - MO Center= 3.2D-01, 3.3D-01, 8.8D-01, r^2= 4.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.350377D-01 + MO Center= 7.7D-01, 5.4D-01, 4.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.307956 8 H s 10 0.250166 1 Li s - 148 0.222303 8 H s 32 -0.211660 2 H s - 69 -0.171938 5 Li s 31 -0.152792 2 H s + 10 0.349311 1 Li s 149 0.327566 8 H s + 148 0.230759 8 H s 127 -0.181715 7 Li s + 52 -0.170447 4 H s 14 0.150092 1 Li s + 147 0.147125 8 H s 6 -0.140092 1 Li s + 51 -0.120075 4 H s 98 -0.109679 6 Li s - Vector 9 Occ=0.000000D+00 E=-4.026342D-02 - MO Center= 8.2D-06, -2.1D-06, 1.3D-04, r^2= 2.9D+01 + Vector 9 Occ=0.000000D+00 E=-5.205457D-02 + MO Center= 2.1D-04, -1.7D-04, 2.1D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.195269 1 Li s 73 0.195938 5 Li s - 102 0.193075 6 Li s 131 0.192786 7 Li s - 6 0.162881 1 Li s 65 0.162880 5 Li s - 94 0.162955 6 Li s 123 0.162955 7 Li s + 11 0.312260 1 Li px 12 0.312403 1 Li py + 13 0.312174 1 Li pz 70 -0.312028 5 Li px + 71 -0.311887 5 Li py 72 0.311977 5 Li pz + 99 -0.312396 6 Li px 100 0.312547 6 Li py + 101 -0.312471 6 Li pz 128 0.312162 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.155481D-02 - MO Center= 1.1D-02, -1.1D-02, 1.8D+00, r^2= 2.8D+01 + Vector 10 Occ=0.000000D+00 E=-4.487273D-02 + MO Center= 1.2D+00, -1.2D+00, 1.6D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.162956 6 Li s 131 -5.131844 7 Li s - 98 -1.501638 6 Li s 127 1.492434 7 Li s - 99 0.593695 6 Li px 100 -0.593605 6 Li py - 128 0.591063 7 Li px 129 -0.590972 7 Li py - 103 -0.491953 6 Li px 104 0.491863 6 Li py + 98 4.299927 6 Li s 102 -3.778127 6 Li s + 127 -1.929158 7 Li s 131 1.727673 7 Li s + 69 -1.306653 5 Li s 100 1.309402 6 Li py + 99 -1.287898 6 Li px 101 -1.232411 6 Li pz + 73 1.144980 5 Li s 10 -1.064190 1 Li s - Vector 11 Occ=0.000000D+00 E=-3.155268D-02 - MO Center= 1.8D-01, 1.8D-01, -1.8D+00, r^2= 2.8D+01 + Vector 11 Occ=0.000000D+00 E=-4.487191D-02 + MO Center= -3.6D-01, 1.8D+00, 2.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.375350 5 Li s 14 -4.867647 1 Li s - 69 -1.566252 5 Li s 10 1.417675 1 Li s - 70 0.611888 5 Li px 71 0.611878 5 Li py - 11 0.569305 1 Li px 12 0.569299 1 Li py - 74 -0.503054 5 Li px 75 -0.503089 5 Li py + 127 3.707158 7 Li s 131 -3.273644 7 Li s + 69 -3.180718 5 Li s 73 2.789986 5 Li s + 130 -1.251640 7 Li pz 72 -1.126534 5 Li pz + 128 1.123438 7 Li px 70 0.998385 5 Li px + 10 -0.982652 1 Li s 129 -0.927029 7 Li py - Vector 12 Occ=0.000000D+00 E=-3.155241D-02 - MO Center= -1.9D-01, -1.7D-01, -8.9D-03, r^2= 3.1D+01 + Vector 12 Occ=0.000000D+00 E=-4.487172D-02 + MO Center= -8.9D-01, -6.9D-01, -1.8D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.967856 1 Li s 131 -3.629004 7 Li s - 102 -3.583377 6 Li s 73 3.244573 5 Li s - 10 -1.160435 1 Li s 127 1.061890 7 Li s - 98 1.049029 6 Li s 69 -0.950721 5 Li s - 13 -0.563308 1 Li pz 130 -0.535072 7 Li pz + 10 4.088025 1 Li s 14 -3.565417 1 Li s + 69 -2.638643 5 Li s 73 2.333797 5 Li s + 12 1.308016 1 Li py 11 1.232953 1 Li px + 127 -1.143447 7 Li s 13 1.099835 1 Li pz + 71 0.963998 5 Li py 131 0.961515 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.308173D-02 - MO Center= 2.1D-04, 8.4D-05, -1.4D-04, r^2= 4.2D+01 + Vector 13 Occ=0.000000D+00 E=-2.311672D-02 + MO Center= 7.7D-01, 1.2D+00, 1.1D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.504163 1 Li px 16 -0.504436 1 Li py - 74 -0.504724 5 Li px 75 0.504438 5 Li py - 103 -0.504902 6 Li px 104 -0.504049 6 Li py - 132 0.504113 7 Li px 133 0.504599 7 Li py - 11 0.250591 1 Li px 12 -0.250620 1 Li py + 14 1.791434 1 Li s 10 -1.567787 1 Li s + 150 1.571120 8 H s 102 -0.745808 6 Li s + 73 -0.701317 5 Li s 43 -0.694943 3 H s + 98 0.697167 6 Li s 128 -0.682468 7 Li px + 72 -0.652277 5 Li pz 100 -0.647632 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.308031D-02 - MO Center= 2.3D-05, -3.0D-06, 6.6D-03, r^2= 4.2D+01 + Vector 14 Occ=0.000000D+00 E=-2.311605D-02 + MO Center= -1.6D+00, -4.6D-02, 4.8D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.586231 6 Li pz 134 -0.586226 7 Li pz - 17 0.578361 1 Li pz 76 0.578466 5 Li pz - 15 -0.292375 1 Li px 16 -0.292553 1 Li py - 74 0.292238 5 Li px 75 0.292393 5 Li py - 101 -0.290751 6 Li pz 103 0.290036 6 Li px + 73 1.492751 5 Li s 102 -1.385800 6 Li s + 33 1.325659 2 H s 69 -1.323405 5 Li s + 43 -1.287787 3 H s 98 1.291199 6 Li s + 74 -0.606541 5 Li px 103 0.593999 6 Li px + 13 -0.587123 1 Li pz 129 0.589019 7 Li py - Vector 15 Occ=0.000000D+00 E=-1.252295D-02 - MO Center= 5.6D-01, 5.5D-01, 1.9D+00, r^2= 4.4D+01 + Vector 15 Occ=0.000000D+00 E=-2.311545D-02 + MO Center= 8.4D-01, -1.1D+00, -1.2D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.459458 1 Li s 73 -3.314984 5 Li s - 10 1.487215 1 Li s 69 -1.102657 5 Li s - 150 -0.710127 8 H s 104 0.593655 6 Li py - 131 -0.591460 7 Li s 132 0.590950 7 Li px - 102 -0.552954 6 Li s 33 0.525999 2 H s + 131 1.665541 7 Li s 53 1.583460 4 H s + 127 -1.589180 7 Li s 102 -0.712491 6 Li s + 73 -0.707263 5 Li s 11 -0.680185 1 Li px + 71 0.659983 5 Li py 101 0.657859 6 Li pz + 43 -0.650124 3 H s 98 0.650779 6 Li s - Vector 16 Occ=0.000000D+00 E=-1.252267D-02 - MO Center= -4.8D-01, -6.2D-01, 7.5D-02, r^2= 4.7D+01 + Vector 16 Occ=0.000000D+00 E=-2.217973D-02 + MO Center= -8.6D-04, -1.0D-03, 1.4D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.521639 5 Li s 131 -2.810950 7 Li s - 102 -2.607528 6 Li s 14 1.897056 1 Li s - 69 1.184967 5 Li s 127 -0.946555 7 Li s - 98 -0.878246 6 Li s 10 0.640802 1 Li s - 17 0.628276 1 Li pz 105 0.573422 6 Li pz + 15 0.493606 1 Li px 74 -0.487124 5 Li px + 103 -0.487806 6 Li px 132 0.486747 7 Li px + 75 0.455608 5 Li py 133 0.457806 7 Li py + 104 -0.451579 6 Li py 16 -0.447096 1 Li py + 11 0.316734 1 Li px 70 -0.314970 5 Li px - Vector 17 Occ=0.000000D+00 E=-1.252166D-02 - MO Center= -7.2D-02, 7.2D-02, -1.9D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-2.217962D-02 + MO Center= -1.8D-04, -1.5D-04, 1.1D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.902200 6 Li s 131 -3.758392 7 Li s - 98 1.335061 6 Li s 127 -1.286026 7 Li s - 43 -0.642423 3 H s 53 0.618927 4 H s - 16 0.560020 1 Li py 74 -0.559925 5 Li px - 15 -0.548534 1 Li px 75 0.548791 5 Li py + 17 0.545133 1 Li pz 76 0.547045 5 Li pz + 134 -0.543904 7 Li pz 105 -0.539012 6 Li pz + 13 0.351360 1 Li pz 72 0.351716 5 Li pz + 101 -0.350157 6 Li pz 130 -0.351148 7 Li pz + 104 -0.308334 6 Li py 16 -0.304352 1 Li py - Vector 18 Occ=0.000000D+00 E= 4.435749D-04 - MO Center= 4.8D-05, 5.5D-07, -4.1D-04, r^2= 5.9D+01 + Vector 18 Occ=0.000000D+00 E=-5.013456D-03 + MO Center= 2.6D-05, -6.1D-04, -1.3D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.525518 6 Li s 131 0.525486 7 Li s - 14 0.478314 1 Li s 73 0.478398 5 Li s - 33 -0.428508 2 H s 43 -0.428536 3 H s - 53 -0.428540 4 H s 150 -0.428512 8 H s - 11 0.359420 1 Li px 12 0.359431 1 Li py + 33 1.818602 2 H s 43 1.818672 3 H s + 53 1.818636 4 H s 150 1.818461 8 H s + 12 -1.018335 1 Li py 13 -1.017014 1 Li pz + 101 1.018376 6 Li pz 128 -1.016990 7 Li px + 11 -1.011077 1 Li px 70 1.013285 5 Li px - Vector 19 Occ=0.000000D+00 E= 7.256531D-03 - MO Center= 1.8D-02, -3.9D-02, 3.5D+00, r^2= 6.7D+01 + Vector 19 Occ=0.000000D+00 E=-2.308152D-03 + MO Center= -6.0D-04, -4.8D-02, -1.4D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.432906 6 Li s 131 -30.201328 7 Li s - 104 4.407914 6 Li py 103 -4.350674 6 Li px - 132 -4.369415 7 Li px 133 4.340507 7 Li py - 105 -2.937622 6 Li pz 134 2.897499 7 Li pz - 75 0.946629 5 Li py 74 -0.890301 5 Li px + 105 -3.223530 6 Li pz 16 3.203428 1 Li py + 75 3.118524 5 Li py 17 -3.077523 1 Li pz + 134 3.002882 7 Li pz 104 -2.964494 6 Li py + 133 -2.879571 7 Li py 76 2.856851 5 Li pz + 73 -1.447068 5 Li s 102 1.430206 6 Li s - Vector 20 Occ=0.000000D+00 E= 7.262463D-03 - MO Center= 1.3D+00, 1.4D+00, -3.5D+00, r^2= 6.4D+01 + Vector 20 Occ=0.000000D+00 E=-2.306318D-03 + MO Center= 2.2D-01, 3.9D-02, 4.1D-03, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 35.226309 5 Li s 14 -23.335734 1 Li s - 131 -6.117803 7 Li s 102 -5.772700 6 Li s - 74 -4.583618 5 Li px 75 -4.589284 5 Li py - 76 4.354597 5 Li pz 15 -3.350018 1 Li px - 16 -3.319500 1 Li py 17 -2.290730 1 Li pz + 74 3.723628 5 Li px 103 -3.589484 6 Li px + 75 -3.017016 5 Li py 133 3.022684 7 Li py + 16 2.907868 1 Li py 104 -2.900963 6 Li py + 132 2.326391 7 Li px 15 -2.191162 1 Li px + 70 1.407782 5 Li px 99 -1.375923 6 Li px - Vector 21 Occ=0.000000D+00 E= 7.262883D-03 - MO Center= -1.4D+00, -1.3D+00, -2.9D-01, r^2= 7.6D+01 + Vector 21 Occ=0.000000D+00 E=-2.305796D-03 + MO Center= -2.2D-01, 3.1D-03, -8.9D-03, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.122867 1 Li s 131 -20.833046 7 Li s - 102 -20.589231 6 Li s 73 12.300244 5 Li s - 17 4.540613 1 Li pz 105 3.589399 6 Li pz - 134 3.598339 7 Li pz 15 3.325527 1 Li px - 16 3.320032 1 Li py 76 2.649849 5 Li pz + 132 -3.674103 7 Li px 15 3.641859 1 Li px + 17 -3.005402 1 Li pz 76 3.004467 5 Li pz + 105 2.918998 6 Li pz 134 -2.916453 7 Li pz + 103 -2.278778 6 Li px 74 2.249965 5 Li px + 128 -1.397002 7 Li px 11 1.388248 1 Li px - Vector 22 Occ=0.000000D+00 E= 7.575574D-03 - MO Center= 7.2D-02, 6.6D-02, 6.3D-01, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E= 2.838901D-03 + MO Center= 7.4D-03, -2.2D-02, 1.2D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.675292 6 Li pz 134 -5.680795 7 Li pz - 74 3.305467 5 Li px 75 -3.262450 5 Li py - 103 -3.139411 6 Li px 133 3.095452 7 Li py - 15 2.354151 1 Li px 16 -2.318490 1 Li py - 132 -2.188017 7 Li px 104 2.151505 6 Li py + 33 2.484574 2 H s 43 2.481105 3 H s + 53 2.484111 4 H s 150 2.482678 8 H s + 104 -1.175701 6 Li py 103 1.164915 6 Li px + 105 1.163658 6 Li pz 16 -1.145598 1 Li py + 15 -1.136399 1 Li px 134 1.134941 7 Li pz - Vector 23 Occ=0.000000D+00 E= 7.576132D-03 - MO Center= -6.6D-02, -4.9D-02, 1.1D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E= 4.629006D-03 + MO Center= -1.1D+00, -3.1D+00, -1.4D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 4.323157 1 Li px 132 -4.291005 7 Li px - 16 -4.235725 1 Li py 104 4.191467 6 Li py - 133 -3.688831 7 Li py 75 3.644216 5 Li py - 103 3.588147 6 Li px 74 -3.555702 5 Li px - 128 -0.798157 7 Li px 11 0.792262 1 Li px + 14 23.555610 1 Li s 102 -15.560494 6 Li s + 73 -6.119881 5 Li s 15 3.438253 1 Li px + 17 3.294818 1 Li pz 16 2.984749 1 Li py + 103 2.513665 6 Li px 105 2.369942 6 Li pz + 131 -1.874699 7 Li s 104 -1.533390 6 Li py - Vector 24 Occ=0.000000D+00 E= 7.576727D-03 - MO Center= 1.6D-02, -9.2D-03, -3.6D-01, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E= 4.632763D-03 + MO Center= 3.1D+00, 4.7D-01, -7.3D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.512531 1 Li pz 76 -5.505151 5 Li pz - 16 -3.011242 1 Li py 74 -2.963842 5 Li px - 75 -2.886070 5 Li py 104 2.865912 6 Li py - 15 -2.828595 1 Li px 103 2.826760 6 Li px - 133 2.740628 7 Li py 132 2.691612 7 Li px + 73 21.418799 5 Li s 102 -17.906439 6 Li s + 14 -5.887487 1 Li s 75 -3.261267 5 Li py + 76 3.007562 5 Li pz 104 -2.861837 6 Li py + 74 -2.602765 5 Li px 105 2.573336 6 Li pz + 131 2.377305 7 Li s 103 1.957383 6 Li px - Vector 25 Occ=0.000000D+00 E= 1.208196D-02 - MO Center= -7.2D-04, -2.6D-04, -6.6D-03, r^2= 6.8D+01 + Vector 25 Occ=0.000000D+00 E= 4.641831D-03 + MO Center= -1.9D+00, 2.6D+00, 2.1D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.830094 2 H s 43 1.830394 3 H s - 53 1.830380 4 H s 150 1.830036 8 H s - 17 -1.295342 1 Li pz 15 -1.286402 1 Li px - 76 -1.292409 5 Li pz 16 -1.285578 1 Li py - 74 1.280197 5 Li px 75 1.281170 5 Li py + 131 24.045905 7 Li s 73 -10.527784 5 Li s + 102 -7.669681 6 Li s 14 -5.847805 1 Li s + 132 3.405621 7 Li px 134 -3.347959 7 Li pz + 133 -3.256917 7 Li py 74 1.823726 5 Li px + 76 -1.765653 5 Li pz 103 1.488668 6 Li px - Vector 26 Occ=0.000000D+00 E= 1.861049D-02 - MO Center= 4.7D-04, 1.3D-04, -2.2D-04, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.356263D-02 + MO Center= -2.0D-01, 1.7D+00, -2.0D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.802426 1 Li py 74 -0.805243 5 Li px - 103 -0.806259 6 Li px 133 0.803913 7 Li py - 15 0.797226 1 Li px 75 0.800796 5 Li py - 104 -0.797345 6 Li py 132 0.796040 7 Li px - 11 -0.425514 1 Li px 12 0.424590 1 Li py + 102 96.885467 6 Li s 14 -86.340426 1 Li s + 105 -10.993332 6 Li pz 103 -10.843778 6 Li px + 17 -10.255763 1 Li pz 15 -10.104797 1 Li px + 98 7.655634 6 Li s 104 7.286793 6 Li py + 73 -6.940208 5 Li s 10 -6.837533 1 Li s - Vector 27 Occ=0.000000D+00 E= 1.861472D-02 - MO Center= -6.6D-05, -4.8D-05, 8.7D-03, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E= 1.365128D-02 + MO Center= -6.3D-01, -2.0D-01, 1.0D+00, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.994220 6 Li pz 134 0.993928 7 Li pz - 17 -0.855266 1 Li pz 76 -0.857026 5 Li pz - 13 0.499125 1 Li pz 72 0.498701 5 Li pz - 15 0.494807 1 Li px 16 0.494759 1 Li py - 74 -0.491766 5 Li px 75 -0.492065 5 Li py + 73 92.853045 5 Li s 14 -67.657262 1 Li s + 102 -52.625605 6 Li s 131 27.432221 7 Li s + 75 -11.921433 5 Li py 16 -10.155054 1 Li py + 104 -9.080551 6 Li py 74 -8.333215 5 Li px + 76 7.652108 5 Li pz 69 7.322881 5 Li s - Vector 28 Occ=0.000000D+00 E= 1.925457D-02 - MO Center= 4.4D-01, 4.2D-01, 6.2D-02, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E= 1.379166D-02 + MO Center= 8.4D-01, -1.5D+00, -8.2D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 85.963173 1 Li s 131 -66.088797 7 Li s - 102 -64.761413 6 Li s 73 44.884371 5 Li s - 17 11.910855 1 Li pz 134 10.488825 7 Li pz - 105 10.393094 6 Li pz 76 8.988633 5 Li pz - 16 7.061872 1 Li py 15 7.002578 1 Li px + 131 107.754738 7 Li s 73 -61.690485 5 Li s + 14 -24.129588 1 Li s 102 -21.934388 6 Li s + 134 -11.417935 7 Li pz 132 11.316341 7 Li px + 133 -9.632037 7 Li py 127 8.424950 7 Li s + 76 -8.183075 5 Li pz 74 8.083607 5 Li px - Vector 29 Occ=0.000000D+00 E= 1.926110D-02 - MO Center= -4.3D-01, -4.3D-01, 1.4D+00, r^2= 8.0D+01 + Vector 29 Occ=0.000000D+00 E= 1.681797D-02 + MO Center= 3.6D-03, -2.4D-03, -6.1D-04, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 107.045707 5 Li s 14 -78.030124 1 Li s - 131 -14.664030 7 Li s 102 -14.351783 6 Li s - 74 -11.734542 5 Li px 75 -11.720189 5 Li py - 15 -9.667171 1 Li px 16 -9.654321 1 Li py - 76 8.897022 5 Li pz 132 -5.133883 7 Li px + 74 -0.883161 5 Li px 103 -0.883388 6 Li px + 132 0.870798 7 Li px 15 0.856539 1 Li px + 16 -0.722756 1 Li py 104 -0.707490 6 Li py + 75 0.697700 5 Li py 133 0.698347 7 Li py + 11 -0.483652 1 Li px 70 0.478187 5 Li px - Vector 30 Occ=0.000000D+00 E= 1.934467D-02 - MO Center= -1.5D-02, 1.3D-02, -1.5D+00, r^2= 8.0D+01 + Vector 30 Occ=0.000000D+00 E= 1.681798D-02 + MO Center= -1.1D-03, 8.9D-04, 2.9D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 94.670517 6 Li s 131 -93.712806 7 Li s - 103 -10.902747 6 Li px 104 10.901209 6 Li py - 132 -10.832264 7 Li px 133 10.834708 7 Li py - 105 -6.796314 6 Li pz 134 6.643241 7 Li pz - 15 -4.209561 1 Li px 75 4.208640 5 Li py + 105 -0.926601 6 Li pz 134 -0.915873 7 Li pz + 17 0.901326 1 Li pz 76 0.905149 5 Li pz + 16 -0.603895 1 Li py 75 0.604988 5 Li py + 133 0.604557 7 Li py 104 -0.589181 6 Li py + 13 -0.502938 1 Li pz 72 -0.500893 5 Li pz - Vector 31 Occ=0.000000D+00 E= 3.788497D-02 - MO Center= -1.2D-01, -1.2D-01, -7.4D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.126543D-02 + MO Center= -1.5D-03, -3.3D-02, -3.5D-03, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 91.246469 1 Li s 73 -77.471335 5 Li s - 15 10.904819 1 Li px 16 10.906691 1 Li py - 10 10.355370 1 Li s 74 9.674218 5 Li px - 75 9.680790 5 Li py 69 -8.787870 5 Li s - 17 8.615999 1 Li pz 131 -6.952731 7 Li s + 14 84.137536 1 Li s 102 -73.616194 6 Li s + 10 17.506193 1 Li s 98 -15.213596 6 Li s + 15 10.024795 1 Li px 17 10.065397 1 Li pz + 105 9.138725 6 Li pz 103 9.092280 6 Li px + 16 7.805480 1 Li py 104 -6.196242 6 Li py - Vector 32 Occ=0.000000D+00 E= 3.790228D-02 - MO Center= 1.1D-01, 1.2D-01, -1.2D-02, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E= 3.136977D-02 + MO Center= 3.9D-02, 2.3D-02, 1.0D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 69.423583 5 Li s 131 -60.281334 7 Li s - 102 -59.067534 6 Li s 14 49.922519 1 Li s - 76 10.131231 5 Li pz 134 9.309480 7 Li pz - 105 9.202826 6 Li pz 17 8.385018 1 Li pz - 69 7.909759 5 Li s 127 -6.897166 7 Li s + 73 76.545046 5 Li s 102 -61.191400 6 Li s + 14 -45.576566 1 Li s 131 30.222721 7 Li s + 69 16.117494 5 Li s 98 -12.590971 6 Li s + 75 -10.375920 5 Li py 10 -9.668717 1 Li s + 104 -8.727172 6 Li py 16 -7.672018 1 Li py - Vector 33 Occ=0.000000D+00 E= 3.801623D-02 - MO Center= 6.1D-03, -9.4D-03, 7.6D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.151268D-02 + MO Center= -1.0D-02, 3.7D-02, 6.0D-03, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 85.715860 6 Li s 131 -84.847006 7 Li s - 103 -10.473881 6 Li px 104 10.479217 6 Li py - 132 -10.401542 7 Li px 133 10.396855 7 Li py - 98 9.483595 6 Li s 127 -9.381335 7 Li s - 105 -7.629932 6 Li pz 134 7.495133 7 Li pz + 131 92.481975 7 Li s 73 -59.475157 5 Li s + 127 19.605110 7 Li s 102 -18.081883 6 Li s + 14 -14.926431 1 Li s 69 -12.459470 5 Li s + 132 10.756104 7 Li px 134 -10.582867 7 Li pz + 133 -9.281009 7 Li py 74 7.822747 5 Li px - Vector 34 Occ=0.000000D+00 E= 4.222350D-02 - MO Center= 4.1D-02, 4.0D-02, 5.1D-01, r^2= 6.1D+01 + Vector 34 Occ=0.000000D+00 E= 3.269477D-02 + MO Center= 2.6D-02, -3.4D-03, -7.8D-03, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.589723 6 Li pz 134 -6.592062 7 Li pz - 74 3.575727 5 Li px 75 -3.557452 5 Li py - 103 -3.467851 6 Li px 133 3.449983 7 Li py - 15 3.019080 1 Li px 16 -3.004012 1 Li py - 101 -3.005273 6 Li pz 130 3.004546 7 Li pz + 53 3.302570 4 H s 33 3.272287 2 H s + 43 3.277309 3 H s 150 3.278008 8 H s + 69 -3.052777 5 Li s 98 -3.059011 6 Li s + 127 -3.000955 7 Li s 10 -2.861335 1 Li s + 70 1.381341 5 Li px 71 1.383885 5 Li py - Vector 35 Occ=0.000000D+00 E= 4.222422D-02 - MO Center= -3.4D-02, -4.4D-02, 1.9D-03, r^2= 6.1D+01 + Vector 35 Occ=0.000000D+00 E= 3.314193D-02 + MO Center= 1.5D+00, -1.0D+00, 1.2D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -4.840165 1 Li py 15 4.795564 1 Li px - 104 4.818542 6 Li py 132 -4.783800 7 Li px - 74 -4.440662 5 Li px 103 4.451809 6 Li px - 133 -4.417768 7 Li py 75 4.395679 5 Li py - 12 2.216324 1 Li py 100 -2.212204 6 Li py + 102 44.358658 6 Li s 73 -20.974124 5 Li s + 98 -16.441813 6 Li s 131 -14.241546 7 Li s + 14 -9.142077 1 Li s 69 7.640255 5 Li s + 104 5.433295 6 Li py 105 -5.344710 6 Li pz + 127 5.353280 7 Li s 103 -5.081105 6 Li px - Vector 36 Occ=0.000000D+00 E= 4.222524D-02 - MO Center= -3.7D-03, 4.4D-03, -4.7D-01, r^2= 6.1D+01 + Vector 36 Occ=0.000000D+00 E= 3.314993D-02 + MO Center= 3.4D-01, 1.6D+00, -6.8D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.497697 1 Li pz 76 -6.494164 5 Li pz - 15 -3.353554 1 Li px 75 -3.370193 5 Li py - 16 -3.315216 1 Li py 74 -3.302316 5 Li px - 132 3.272128 7 Li px 133 3.287776 7 Li py - 103 3.221387 6 Li px 104 3.232301 6 Li py + 73 41.495347 5 Li s 131 -30.185499 7 Li s + 14 -17.146027 1 Li s 69 -14.181186 5 Li s + 127 10.663633 7 Li s 102 5.839131 6 Li s + 74 -5.660687 5 Li px 10 5.610935 1 Li s + 76 4.778838 5 Li pz 132 -4.591723 7 Li px - Vector 37 Occ=0.000000D+00 E= 4.305005D-02 - MO Center= 6.5D-03, -4.3D-04, 3.4D-02, r^2= 4.3D+01 + Vector 37 Occ=0.000000D+00 E= 3.315358D-02 + MO Center= -1.9D+00, -5.0D-01, -5.2D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.552969 2 H s 150 3.558204 8 H s - 43 3.522135 3 H s 53 3.528048 4 H s - 98 -3.011421 6 Li s 127 -2.971805 7 Li s - 69 -2.891434 5 Li s 10 -2.857098 1 Li s - 99 1.592109 6 Li px 100 -1.589968 6 Li py + 14 41.815241 1 Li s 131 -33.615537 7 Li s + 10 -15.032391 1 Li s 127 10.930473 7 Li s + 16 5.396447 1 Li py 17 5.291003 1 Li pz + 73 -4.844928 5 Li s 133 4.570759 7 Li py + 134 4.526600 7 Li pz 15 4.241925 1 Li px - Vector 38 Occ=0.000000D+00 E= 4.326219D-02 - MO Center= 3.8D-01, -4.1D-02, -1.8D-02, r^2= 3.4D+01 + Vector 38 Occ=0.000000D+00 E= 3.561314D-02 + MO Center= 1.6D-01, -3.9D-03, -3.4D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -15.960920 6 Li s 69 15.319161 5 Li s - 10 10.826439 1 Li s 127 -10.118888 7 Li s - 101 4.402186 6 Li pz 72 4.295552 5 Li pz - 13 3.422989 1 Li pz 102 -3.387232 6 Li s - 100 -3.347152 6 Li py 130 3.280956 7 Li pz + 103 -6.082295 6 Li px 74 6.040177 5 Li px + 17 -5.366979 1 Li pz 76 5.383818 5 Li pz + 105 5.055234 6 Li pz 134 -5.033125 7 Li pz + 132 -4.337136 7 Li px 15 4.289722 1 Li px + 70 -2.346312 5 Li px 99 2.327528 6 Li px - Vector 39 Occ=0.000000D+00 E= 4.326504D-02 - MO Center= -2.0D-01, 2.2D-01, 9.6D-01, r^2= 3.3D+01 + Vector 39 Occ=0.000000D+00 E= 3.561385D-02 + MO Center= -1.6D-01, 1.8D-01, -1.9D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 20.737049 7 Li s 98 -16.761507 6 Li s - 131 5.561531 7 Li s 128 5.021931 7 Li px - 129 -4.924916 7 Li py 102 -4.767683 6 Li s - 99 4.248162 6 Li px 130 -4.181663 7 Li pz - 100 -4.160123 6 Li py 53 3.093974 4 H s + 15 6.137587 1 Li px 75 6.058869 5 Li py + 133 -6.014971 7 Li py 132 -5.886165 7 Li px + 103 4.428710 6 Li px 104 4.216692 6 Li py + 16 -4.177587 1 Li py 74 -4.172441 5 Li px + 128 2.353843 7 Li px 71 -2.311390 5 Li py - Vector 40 Occ=0.000000D+00 E= 4.326680D-02 - MO Center= -1.9D-01, -1.8D-01, -1.0D+00, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.561870D-02 + MO Center= -1.5D-02, -2.1D-01, -2.2D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 20.379315 1 Li s 69 -17.046205 5 Li s - 12 4.911932 1 Li py 11 4.858451 1 Li px - 14 4.436454 1 Li s 71 4.267283 5 Li py - 70 4.207426 5 Li px 13 4.124811 1 Li pz - 73 -3.777661 5 Li s 72 -3.139637 5 Li pz + 104 6.425285 6 Li py 16 -5.833786 1 Li py + 134 -5.576752 7 Li pz 76 -5.325099 5 Li pz + 105 5.105929 6 Li pz 17 4.853741 1 Li pz + 133 4.539374 7 Li py 75 -3.947301 5 Li py + 73 -3.563871 5 Li s 102 3.233226 6 Li s - Vector 41 Occ=0.000000D+00 E= 7.378113D-02 - MO Center= 1.6D-06, -2.4D-06, 5.0D-06, r^2= 2.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.722620D-02 + MO Center= 5.5D-04, -1.3D-04, 3.2D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.803395 1 Li px 12 -0.802636 1 Li py - 70 -0.803400 5 Li px 71 0.802622 5 Li py - 99 -0.803406 6 Li px 100 -0.802704 6 Li py - 128 0.803393 7 Li px 129 0.802725 7 Li py - 15 -0.550723 1 Li px 16 0.550286 1 Li py + 12 -0.804593 1 Li py 71 0.805151 5 Li py + 100 -0.805260 6 Li py 129 0.805201 7 Li py + 11 0.754387 1 Li px 70 -0.753685 5 Li px + 99 -0.753512 6 Li px 128 0.753918 7 Li px + 16 0.591682 1 Li py 75 -0.590994 5 Li py - Vector 42 Occ=0.000000D+00 E= 7.378313D-02 - MO Center= -4.0D-06, -2.3D-07, -4.3D-04, r^2= 2.8D+01 + Vector 42 Occ=0.000000D+00 E= 6.722626D-02 + MO Center= -6.9D-05, 5.5D-05, 1.5D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.927347 1 Li pz 72 0.927357 5 Li pz - 101 -0.927535 6 Li pz 130 -0.927529 7 Li pz - 17 -0.636120 1 Li pz 76 -0.636073 5 Li pz - 105 0.635363 6 Li pz 134 0.635391 7 Li pz - 9 -0.595965 1 Li pz 68 -0.595976 5 Li pz + 13 0.900046 1 Li pz 72 0.900269 5 Li pz + 101 -0.899743 6 Li pz 130 -0.900218 7 Li pz + 17 -0.660729 1 Li pz 76 -0.660120 5 Li pz + 105 0.661613 6 Li pz 134 0.660697 7 Li pz + 9 -0.598156 1 Li pz 68 -0.598336 5 Li pz - Vector 43 Occ=0.000000D+00 E= 8.644737D-02 - MO Center= -1.5D-02, -1.4D-02, -9.0D-02, r^2= 3.0D+01 + Vector 43 Occ=0.000000D+00 E= 7.902966D-02 + MO Center= -1.4D-01, 2.4D-01, -1.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 60.596173 1 Li s 73 -51.613158 5 Li s - 15 6.699150 1 Li px 16 6.704695 1 Li py - 74 6.040755 5 Li px 75 6.045766 5 Li py - 150 -5.520756 8 H s 17 4.800039 1 Li pz - 33 4.707805 2 H s 131 -4.556151 7 Li s + 102 63.943766 6 Li s 14 -35.245244 1 Li s + 73 -15.030222 5 Li s 131 -13.668403 7 Li s + 105 -6.726590 6 Li pz 103 -6.681158 6 Li px + 43 -6.560387 3 H s 104 5.864339 6 Li py + 17 -4.620523 1 Li pz 15 -4.575233 1 Li px - Vector 44 Occ=0.000000D+00 E= 8.646097D-02 - MO Center= 1.3D-02, 1.6D-02, -6.2D-03, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 7.906979D-02 + MO Center= 1.1D-01, 4.7D-02, 1.8D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.065615 5 Li s 131 -40.388446 7 Li s - 102 -39.028528 6 Li s 14 33.351758 1 Li s - 76 6.572736 5 Li pz 134 6.156270 7 Li pz - 105 6.056306 6 Li pz 17 5.641694 1 Li pz - 33 -4.169594 2 H s 53 3.704729 4 H s + 14 55.224994 1 Li s 73 -39.959475 5 Li s + 131 -30.069720 7 Li s 102 14.803892 6 Li s + 16 6.886649 1 Li py 75 5.772997 5 Li py + 150 -5.686370 8 H s 15 5.078595 1 Li px + 133 5.054280 7 Li py 17 4.680628 1 Li pz - Vector 45 Occ=0.000000D+00 E= 8.652405D-02 - MO Center= 1.4D-03, -1.6D-03, 9.4D-02, r^2= 3.0D+01 + Vector 45 Occ=0.000000D+00 E= 7.909382D-02 + MO Center= 3.8D-02, -2.8D-01, -3.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 57.255728 6 Li s 131 -56.288103 7 Li s - 103 -6.481284 6 Li px 104 6.481585 6 Li py - 132 -6.409687 7 Li px 133 6.411227 7 Li py - 43 -5.185669 3 H s 53 5.097680 4 H s - 105 -4.242828 6 Li pz 134 4.094010 7 Li pz + 131 57.133525 7 Li s 73 -50.222947 5 Li s + 134 -6.429597 7 Li pz 132 6.322503 7 Li px + 76 -5.921819 5 Li pz 53 -5.801007 4 H s + 74 5.814532 5 Li px 33 5.101592 2 H s + 14 -4.687470 1 Li s 133 -4.476777 7 Li py - Vector 46 Occ=0.000000D+00 E= 9.195397D-02 - MO Center= -1.4D-04, 2.7D-05, 4.7D-03, r^2= 2.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.140572D-02 + MO Center= 1.7D-03, -1.2D-02, 2.1D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 12.796176 2 H s 43 12.778320 3 H s - 53 12.777695 4 H s 150 12.795750 8 H s - 10 -9.544473 1 Li s 69 -9.545197 5 Li s - 98 -9.507288 6 Li s 127 -9.505737 7 Li s - 11 -2.792020 1 Li px 12 -2.792207 1 Li py + 33 13.114108 2 H s 43 13.072851 3 H s + 53 13.111368 4 H s 150 13.085481 8 H s + 10 -10.207354 1 Li s 69 -10.211343 5 Li s + 98 -10.191748 6 Li s 127 -10.200395 7 Li s + 11 -2.804070 1 Li px 71 2.813013 5 Li py - Vector 47 Occ=0.000000D+00 E= 1.020190D-01 - MO Center= -6.9D-05, -7.9D-05, -3.4D-03, r^2= 2.9D+01 + Vector 47 Occ=0.000000D+00 E= 9.458726D-02 + MO Center= 2.5D-02, -6.1D-02, 2.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.990458 1 Li s 73 -33.856505 5 Li s - 10 -19.340088 1 Li s 69 19.266781 5 Li s - 15 3.948520 1 Li px 16 3.948920 1 Li py - 74 3.938728 5 Li px 75 3.939151 5 Li py - 11 -3.364775 1 Li px 12 -3.365018 1 Li py + 102 48.130983 6 Li s 14 -32.946731 1 Li s + 98 -20.735844 6 Li s 10 14.101098 1 Li s + 73 -11.679126 5 Li s 105 -5.462115 6 Li pz + 103 -5.116758 6 Li px 69 5.015276 5 Li s + 17 -4.336367 1 Li pz 104 4.214474 6 Li py - Vector 48 Occ=0.000000D+00 E= 1.020281D-01 - MO Center= 6.2D-06, -1.6D-05, 6.0D-04, r^2= 2.9D+01 + Vector 48 Occ=0.000000D+00 E= 9.459937D-02 + MO Center= 1.5D-02, 8.6D-03, -5.9D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.568627 6 Li s 131 -32.874677 7 Li s - 98 -19.783982 6 Li s 127 18.819766 7 Li s - 103 -3.981135 6 Li px 104 3.980956 6 Li py - 132 -3.858054 7 Li px 133 3.857978 7 Li py - 99 3.404202 6 Li px 100 -3.404252 6 Li py + 73 44.815367 5 Li s 14 -36.628722 1 Li s + 69 -19.272344 5 Li s 10 15.674203 1 Li s + 102 -13.590303 6 Li s 98 5.837439 6 Li s + 75 -5.454778 5 Li py 131 5.403499 7 Li s + 16 -4.845101 1 Li py 74 -4.646852 5 Li px - Vector 49 Occ=0.000000D+00 E= 1.020445D-01 - MO Center= 1.0D-04, -1.7D-05, -5.4D-03, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 9.462989D-02 + MO Center= -4.0D-02, 5.1D-02, 3.7D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -25.159449 7 Li s 73 24.065153 5 Li s - 14 23.877687 1 Li s 102 -22.780100 6 Li s - 127 14.328819 7 Li s 69 -13.692380 5 Li s - 10 -13.589530 1 Li s 98 12.963399 6 Li s - 134 3.916636 7 Li pz 17 3.825673 1 Li pz + 131 51.332330 7 Li s 73 -22.893645 5 Li s + 127 -22.017864 7 Li s 14 -15.873632 1 Li s + 102 -12.565707 6 Li s 69 9.775586 5 Li s + 10 6.873715 1 Li s 134 -5.452098 7 Li pz + 98 5.350871 6 Li s 132 5.311541 7 Li px - Vector 50 Occ=0.000000D+00 E= 1.057648D-01 - MO Center= 4.9D-05, 8.8D-05, 6.9D-03, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.021154D-01 + MO Center= -9.4D-04, 1.3D-03, 5.6D-05, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.711227 6 Li s 127 4.712027 7 Li s - 10 4.680400 1 Li s 69 4.680340 5 Li s - 33 -3.049651 2 H s 43 -3.052429 3 H s - 53 -3.052612 4 H s 150 -3.049766 8 H s - 6 -1.119161 1 Li s 65 -1.119205 5 Li s + 10 3.236079 1 Li s 69 3.234943 5 Li s + 98 3.235722 6 Li s 127 3.243811 7 Li s + 33 -1.167494 2 H s 43 -1.168626 3 H s + 53 -1.168981 4 H s 150 -1.167916 8 H s + 6 -1.059006 1 Li s 65 -1.059503 5 Li s - Vector 51 Occ=0.000000D+00 E= 1.368372D-01 - MO Center= 3.2D-03, 3.2D-03, 3.9D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.322644D-01 + MO Center= 1.1D-01, 8.3D-02, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.378205 6 Li pz 130 -2.378190 7 Li pz - 105 -2.255312 6 Li pz 134 2.255399 7 Li pz - 97 -1.873815 6 Li pz 126 1.873823 7 Li pz - 70 1.199668 5 Li px 71 -1.198590 5 Li py - 99 -1.200837 6 Li px 129 1.199565 7 Li py + 101 2.146136 6 Li pz 130 -2.143771 7 Li pz + 105 -2.101887 6 Li pz 134 2.107286 7 Li pz + 97 -1.812672 6 Li pz 126 1.814946 7 Li pz + 70 1.481942 5 Li px 99 -1.480852 6 Li px + 74 -1.458572 5 Li px 103 1.459477 6 Li px - Vector 52 Occ=0.000000D+00 E= 1.368372D-01 - MO Center= 8.6D-02, -9.3D-02, -1.1D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.322645D-01 + MO Center= 2.1D-02, -2.3D-01, -5.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.863162 1 Li py 100 -1.863465 6 Li py - 70 1.849081 5 Li px 99 -1.849297 6 Li px - 16 -1.765546 1 Li py 104 1.764644 6 Li py - 74 -1.752046 5 Li px 103 1.751832 6 Li px - 8 -1.467830 1 Li py 11 -1.468248 1 Li px + 12 1.960947 1 Li py 100 -1.960279 6 Li py + 16 -1.920925 1 Li py 104 1.929817 6 Li py + 8 -1.657068 1 Li py 96 1.659785 6 Li py + 70 1.516264 5 Li px 99 -1.515569 6 Li px + 74 -1.483099 5 Li px 103 1.488262 6 Li px - Vector 53 Occ=0.000000D+00 E= 1.368372D-01 - MO Center= -9.0D-02, 9.0D-02, -3.8D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.322647D-01 + MO Center= -1.2D-01, 1.5D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.346278 1 Li pz 72 -2.346267 5 Li pz - 17 -2.220893 1 Li pz 76 2.220760 5 Li pz - 9 -1.847767 1 Li pz 68 1.847758 5 Li pz - 11 -1.452078 1 Li px 71 -1.451046 5 Li py - 128 1.453350 7 Li px 129 1.451994 7 Li py + 13 2.115737 1 Li pz 72 -2.113238 5 Li pz + 17 -2.075270 1 Li pz 76 2.083128 5 Li pz + 9 -1.787959 1 Li pz 68 1.790514 5 Li pz + 71 -1.542301 5 Li py 129 1.539786 7 Li py + 133 -1.515932 7 Li py 75 1.507594 5 Li py - Vector 54 Occ=0.000000D+00 E= 1.476137D-01 - MO Center= 3.7D-03, 3.7D-03, 3.2D-02, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.430012D-01 + MO Center= -1.2D-02, 3.6D-02, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.359359 1 Li s 73 -24.369201 5 Li s - 10 -5.028631 1 Li s 69 4.479731 5 Li s - 150 -3.533420 8 H s 15 3.334510 1 Li px - 16 3.335197 1 Li py 33 3.147408 2 H s - 74 3.059096 5 Li px 75 3.059697 5 Li py + 102 29.198425 6 Li s 14 -20.822759 1 Li s + 98 -5.502150 6 Li s 73 -4.353584 5 Li s + 131 -4.022169 7 Li s 10 3.918878 1 Li s + 103 -3.471474 6 Li px 105 -3.480314 6 Li pz + 43 -3.400192 3 H s 104 2.946525 6 Li py - Vector 55 Occ=0.000000D+00 E= 1.476166D-01 - MO Center= -3.1D-03, -4.2D-03, 2.8D-04, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.430058D-01 + MO Center= 9.1D-03, 2.2D-03, 1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.418939 5 Li s 131 -18.628993 7 Li s - 102 -17.980262 6 Li s 14 16.190116 1 Li s - 69 -3.749602 5 Li s 127 3.422920 7 Li s - 98 3.303144 6 Li s 76 3.032638 5 Li pz - 10 -2.972912 1 Li s 134 2.868146 7 Li pz + 14 23.634752 1 Li s 73 -18.579082 5 Li s + 131 -16.813062 7 Li s 102 11.757374 6 Li s + 10 -4.451229 1 Li s 69 3.500822 5 Li s + 16 3.294613 1 Li py 127 3.159561 7 Li s + 75 2.833702 5 Li py 150 -2.749695 8 H s - Vector 56 Occ=0.000000D+00 E= 1.476261D-01 - MO Center= -5.3D-04, 5.5D-04, -3.0D-02, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.430097D-01 + MO Center= 1.7D-03, -3.7D-02, -1.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.201732 6 Li s 131 -25.741824 7 Li s - 98 -4.819031 6 Li s 127 4.734513 7 Li s - 43 -3.384245 3 H s 53 3.324868 4 H s - 103 -3.230162 6 Li px 104 3.231057 6 Li py - 132 -3.187662 7 Li px 133 3.188805 7 Li py + 131 -26.389523 7 Li s 73 25.101139 5 Li s + 127 4.966725 7 Li s 69 -4.719688 5 Li s + 132 -3.240432 7 Li px 134 3.244520 7 Li pz + 74 -3.122028 5 Li px 76 3.126691 5 Li pz + 53 3.067942 4 H s 33 -2.918511 2 H s - Vector 57 Occ=0.000000D+00 E= 1.713733D-01 - MO Center= -1.9D-02, -1.4D-02, -2.0D-04, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.661049D-01 + MO Center= 7.7D-02, -4.1D-01, 7.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.073822 1 Li s 131 -21.253985 7 Li s - 102 -20.995141 6 Li s 73 20.175089 5 Li s - 10 7.008796 1 Li s 127 -6.748958 7 Li s - 98 -6.666348 6 Li s 69 6.405355 5 Li s - 9 -3.927205 1 Li pz 126 -3.865068 7 Li pz + 102 33.789897 6 Li s 14 -28.076215 1 Li s + 98 9.789568 6 Li s 10 -8.128854 1 Li s + 94 -5.881426 6 Li s 6 4.883058 1 Li s + 97 4.289052 6 Li pz 95 4.244568 6 Li px + 9 3.842915 1 Li pz 7 3.798419 1 Li px - Vector 58 Occ=0.000000D+00 E= 1.713900D-01 - MO Center= 1.7D-02, 1.7D-02, -3.7D-01, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 1.661217D-01 + MO Center= 5.2D-02, 1.3D-02, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -30.604575 5 Li s 14 29.261531 1 Li s - 69 -9.701817 5 Li s 10 9.276036 1 Li s - 65 5.313671 5 Li s 6 -5.080370 1 Li s - 66 -3.912844 5 Li px 67 -3.912417 5 Li py - 7 -3.810893 1 Li px 8 -3.810437 1 Li py + 73 28.298053 5 Li s 14 -25.418886 1 Li s + 102 -17.314698 6 Li s 131 14.435683 7 Li s + 69 8.177848 5 Li s 10 -7.347736 1 Li s + 98 -5.002703 6 Li s 65 -4.913257 5 Li s + 67 4.454956 5 Li py 6 4.413601 1 Li s - Vector 59 Occ=0.000000D+00 E= 1.714554D-01 - MO Center= 2.2D-03, -2.2D-03, 3.7D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 1.661406D-01 + MO Center= -1.3D-01, 3.9D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.243519 6 Li s 131 -30.060571 7 Li s - 98 9.519671 6 Li s 127 -9.461690 7 Li s - 94 -5.209378 6 Li s 123 5.177694 7 Li s - 95 3.867751 6 Li px 96 -3.867772 6 Li py - 124 3.853920 7 Li px 125 -3.853911 7 Li py + 131 35.479008 7 Li s 73 -25.640463 5 Li s + 127 10.223344 7 Li s 69 -7.394280 5 Li s + 123 -6.143258 7 Li s 14 -5.395824 1 Li s + 65 4.440853 5 Li s 102 -4.442702 6 Li s + 126 4.383021 7 Li pz 124 -4.330590 7 Li px - Vector 60 Occ=0.000000D+00 E= 1.929531D-01 - MO Center= -5.6D-06, -2.5D-06, -2.0D-04, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.865225D-01 + MO Center= -9.6D-06, 5.1D-05, 2.2D-05, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.087385 2 H s 43 7.086891 3 H s - 53 7.086876 4 H s 150 7.087355 8 H s - 10 -4.802205 1 Li s 69 -4.801932 5 Li s - 98 -4.797958 6 Li s 127 -4.798124 7 Li s - 32 -1.777835 2 H s 42 -1.777804 3 H s + 33 6.608160 2 H s 43 6.607823 3 H s + 53 6.608318 4 H s 150 6.607801 8 H s + 10 -4.386609 1 Li s 69 -4.388299 5 Li s + 98 -4.386987 6 Li s 127 -4.389037 7 Li s + 32 -1.777763 2 H s 42 -1.777449 3 H s - Vector 61 Occ=0.000000D+00 E= 2.525572D-01 - MO Center= -3.6D-06, -1.1D-06, 1.0D-04, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 2.502083D-01 + MO Center= -2.3D-05, 3.0D-06, 4.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.825354 2 H s 43 2.825283 3 H s - 53 2.825269 4 H s 150 2.825333 8 H s - 10 -2.072623 1 Li s 69 -2.072596 5 Li s - 98 -2.071179 6 Li s 127 -2.071207 7 Li s - 32 -1.896286 2 H s 42 -1.896098 3 H s + 33 2.549457 2 H s 43 2.549349 3 H s + 53 2.549435 4 H s 150 2.549405 8 H s + 10 -1.871252 1 Li s 69 -1.871865 5 Li s + 98 -1.870613 6 Li s 127 -1.871833 7 Li s + 32 -1.841083 2 H s 42 -1.841079 3 H s - Vector 62 Occ=0.000000D+00 E= 2.660864D-01 - MO Center= 2.8D-06, 1.1D-06, 3.6D-06, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.647152D-01 + MO Center= -2.7D-05, 8.2D-05, 2.8D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.733325 1 Li dxz 85 -0.733338 5 Li dxz - 114 0.733372 6 Li dxz 143 -0.733361 7 Li dxz - 28 -0.726179 1 Li dyz 87 0.726185 5 Li dyz - 116 0.726236 6 Li dyz 145 -0.726236 7 Li dyz - 8 0.432419 1 Li py 67 -0.432428 5 Li py + 28 0.820349 1 Li dyz 87 -0.820644 5 Li dyz + 116 -0.820581 6 Li dyz 145 0.820915 7 Li dyz + 26 -0.571531 1 Li dxz 85 0.571547 5 Li dxz + 114 -0.571180 6 Li dxz 143 0.571353 7 Li dxz + 7 0.478731 1 Li px 66 -0.479420 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.660864D-01 - MO Center= 3.1D-07, 1.9D-07, 5.7D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.647152D-01 + MO Center= 5.2D-06, -3.3D-06, -5.0D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.842645 1 Li dxy 84 0.842655 5 Li dxy - 113 -0.842705 6 Li dxy 142 -0.842702 7 Li dxy - 9 0.497080 1 Li pz 68 0.497078 5 Li pz - 97 -0.496593 6 Li pz 126 -0.496596 7 Li pz - 28 -0.427441 1 Li dyz 87 0.427441 5 Li dyz + 25 0.803669 1 Li dxy 84 0.803733 5 Li dxy + 113 -0.803761 6 Li dxy 142 -0.803584 7 Li dxy + 26 -0.617858 1 Li dxz 85 0.617727 5 Li dxz + 114 -0.617498 6 Li dxz 143 0.617616 7 Li dxz + 9 0.469039 1 Li pz 68 0.469184 5 Li pz - Vector 64 Occ=0.000000D+00 E= 2.793805D-01 - MO Center= 1.2D-01, 9.6D-02, 1.1D-02, r^2= 1.0D+01 + Vector 64 Occ=0.000000D+00 E= 2.781707D-01 + MO Center= -2.3D-03, 2.2D-02, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 0.814896 5 Li dxx 112 -0.814919 6 Li dxx - 86 -0.798960 5 Li dyy 144 0.798980 7 Li dyy - 27 -0.656581 1 Li dyy 115 0.656593 6 Li dyy - 24 0.640646 1 Li dxx 141 -0.640649 7 Li dxx - 87 -0.408884 5 Li dyz 116 0.408889 6 Li dyz + 29 0.810080 1 Li dzz 88 -0.810117 5 Li dzz + 86 0.747533 5 Li dyy 144 -0.748074 7 Li dyy + 27 -0.715690 1 Li dyy 115 0.716256 6 Li dyy + 117 -0.653627 6 Li dzz 146 0.653700 7 Li dzz + 25 0.403704 1 Li dxy 84 -0.403663 5 Li dxy - Vector 65 Occ=0.000000D+00 E= 2.793805D-01 - MO Center= -1.2D-01, -9.3D-02, 4.7D-01, r^2= 9.7D+00 + Vector 65 Occ=0.000000D+00 E= 2.781707D-01 + MO Center= 4.4D-01, 4.1D-02, 6.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.021050 6 Li dzz 146 -1.021042 7 Li dzz - 24 -0.687454 1 Li dxx 141 0.687629 7 Li dxx - 27 0.558562 1 Li dyy 115 -0.558734 6 Li dyy - 113 -0.512083 6 Li dxy 142 0.512084 7 Li dxy - 97 -0.496142 6 Li pz 126 0.496111 7 Li pz + 83 1.005506 5 Li dxx 112 -1.005007 6 Li dxx + 117 0.690898 6 Li dzz 146 -0.690800 7 Li dzz + 29 0.572132 1 Li dzz 88 -0.572147 5 Li dzz + 87 -0.500354 5 Li dyz 116 0.500533 6 Li dyz + 66 -0.491687 5 Li px 95 0.489774 6 Li px - Vector 66 Occ=0.000000D+00 E= 2.793805D-01 - MO Center= 2.3D-03, -3.0D-03, -4.9D-01, r^2= 9.7D+00 + Vector 66 Occ=0.000000D+00 E= 2.781707D-01 + MO Center= -4.3D-01, -6.3D-02, 3.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.033437 1 Li dzz 88 -1.033440 5 Li dzz - 27 -0.584215 1 Li dyy 115 0.584456 6 Li dyy - 86 0.578607 5 Li dyy 144 -0.578846 7 Li dyy - 25 0.518784 1 Li dxy 84 -0.518787 5 Li dxy - 9 0.502969 1 Li pz 68 -0.502979 5 Li pz + 24 1.004238 1 Li dxx 141 -1.004674 7 Li dxx + 27 -0.687349 1 Li dyy 115 0.687560 6 Li dyy + 86 -0.580777 5 Li dyy 144 0.580471 7 Li dyy + 28 0.500335 1 Li dyz 145 -0.500224 7 Li dyz + 7 0.489920 1 Li px 124 -0.491575 7 Li px - Vector 67 Occ=0.000000D+00 E= 2.893228D-01 - MO Center= -1.9D-01, -1.8D-01, -3.7D-02, r^2= 1.7D+01 + Vector 67 Occ=0.000000D+00 E= 2.830989D-01 + MO Center= 1.6D-01, -4.0D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.951474 1 Li s 131 -22.276102 7 Li s - 102 -21.830546 6 Li s 73 13.155301 5 Li s - 6 -8.216113 1 Li s 9 -6.047928 1 Li pz - 123 5.915110 7 Li s 94 5.796998 6 Li s - 126 -4.977216 7 Li pz 97 -4.922335 6 Li pz + 102 37.649182 6 Li s 14 -25.475741 1 Li s + 94 -9.830575 6 Li s 73 -6.677022 5 Li s + 6 6.642199 1 Li s 97 6.233260 6 Li pz + 95 6.177271 6 Li px 131 -5.496481 7 Li s + 96 -5.238672 6 Li py 9 4.732747 1 Li pz - Vector 68 Occ=0.000000D+00 E= 2.893289D-01 - MO Center= 1.8D-01, 1.8D-01, -4.5D-01, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.831220D-01 + MO Center= -6.2D-02, -2.0D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.507375 5 Li s 14 -24.934411 1 Li s - 65 -9.950965 5 Li s 6 6.612974 1 Li s - 131 -6.352351 7 Li s 66 6.205253 5 Li px - 67 6.198621 5 Li py 102 -6.220578 6 Li s - 68 -5.262794 5 Li pz 7 4.653055 1 Li px + 14 30.677941 1 Li s 73 -27.166866 5 Li s + 131 -16.933050 7 Li s 102 13.421991 6 Li s + 6 -7.999009 1 Li s 65 7.087781 5 Li s + 8 -5.968132 1 Li py 67 -5.539493 5 Li py + 7 -4.452659 1 Li px 123 4.409174 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.894336D-01 - MO Center= 4.9D-03, -4.9D-03, 4.9D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.831417D-01 + MO Center= -9.7D-02, 4.2D-01, 9.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.741820 6 Li s 131 -32.413470 7 Li s - 94 -8.653617 6 Li s 123 8.566573 7 Li s - 95 5.661689 6 Li px 96 -5.662052 6 Li py - 124 5.621307 7 Li px 125 -5.621484 7 Li py - 97 4.041198 6 Li pz 126 -3.967657 7 Li pz + 131 35.957697 7 Li s 73 -28.758153 5 Li s + 123 -9.374801 7 Li s 65 7.493570 5 Li s + 126 6.070020 7 Li pz 124 -5.987864 7 Li px + 68 5.184837 5 Li pz 66 -5.102590 5 Li px + 125 4.771768 7 Li py 14 -4.388647 1 Li s - Vector 70 Occ=0.000000D+00 E= 3.415141D-01 - MO Center= -1.1D-02, -1.1D-02, -2.7D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.379791D-01 + MO Center= -9.0D-02, -1.3D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -9.255436 1 Li s 73 8.887991 5 Li s - 10 8.575432 1 Li s 69 -8.235117 5 Li s - 6 4.274157 1 Li s 65 -4.104643 5 Li s - 7 3.231387 1 Li px 8 3.230243 1 Li py - 66 3.134461 5 Li px 67 3.133494 5 Li py + 10 10.089409 1 Li s 14 -9.205735 1 Li s + 6 4.465388 1 Li s 69 -4.200439 5 Li s + 98 -4.216729 6 Li s 102 3.825783 6 Li s + 73 3.804486 5 Li s 7 3.318493 1 Li px + 8 3.149741 1 Li py 9 3.149715 1 Li pz - Vector 71 Occ=0.000000D+00 E= 3.415172D-01 - MO Center= 2.0D-02, 2.4D-03, -4.9D-04, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.379937D-01 + MO Center= 1.8D-01, -2.5D-04, 7.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.672147 5 Li s 102 -6.614696 6 Li s - 69 -6.185565 5 Li s 131 -6.208659 7 Li s - 14 6.151243 1 Li s 98 6.132413 6 Li s - 127 5.756200 7 Li s 10 -5.703526 1 Li s - 65 -3.081621 5 Li s 94 3.055767 6 Li s + 69 8.370403 5 Li s 98 -8.370560 6 Li s + 73 -7.601193 5 Li s 102 7.597229 6 Li s + 65 3.702639 5 Li s 94 -3.703222 6 Li s + 67 -2.845744 5 Li py 68 2.842017 5 Li pz + 96 -2.843094 6 Li py 97 2.843423 6 Li pz - Vector 72 Occ=0.000000D+00 E= 3.415225D-01 - MO Center= -8.6D-03, 8.6D-03, 2.7D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.380096D-01 + MO Center= -9.4D-02, 1.3D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.222223 7 Li s 102 -8.935580 6 Li s - 127 -8.551528 7 Li s 98 8.285830 6 Li s - 123 -4.257917 7 Li s 94 4.125562 6 Li s - 124 -3.223257 7 Li px 125 3.223051 7 Li py - 95 -3.147429 6 Li px 96 3.147742 6 Li py + 127 10.119294 7 Li s 131 -9.158796 7 Li s + 123 4.475202 7 Li s 69 -4.173097 5 Li s + 98 -4.151251 6 Li s 73 3.795391 5 Li s + 102 3.782019 6 Li s 124 3.317183 7 Li px + 125 -3.159634 7 Li py 126 -3.162115 7 Li pz - Vector 73 Occ=0.000000D+00 E= 3.436854D-01 - MO Center= 3.5D-05, 2.0D-05, -1.9D-05, r^2= 1.0D+01 + Vector 73 Occ=0.000000D+00 E= 3.412921D-01 + MO Center= 6.0D-06, -1.9D-04, -1.4D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.896204 1 Li dxx 83 0.896196 5 Li dxx - 112 0.896047 6 Li dxx 141 0.896085 7 Li dxx - 27 -0.833676 1 Li dyy 86 -0.833675 5 Li dyy - 115 -0.833549 6 Li dyy 144 -0.833495 7 Li dyy - 11 0.257505 1 Li px 70 -0.257295 5 Li px + 29 0.929516 1 Li dzz 88 0.929476 5 Li dzz + 117 0.929602 6 Li dzz 146 0.929496 7 Li dzz + 27 -0.774340 1 Li dyy 86 -0.774404 5 Li dyy + 115 -0.774327 6 Li dyy 144 -0.774439 7 Li dyy + 101 -0.258901 6 Li pz 13 0.257552 1 Li pz - Vector 74 Occ=0.000000D+00 E= 3.436855D-01 - MO Center= -3.5D-07, -4.7D-06, 6.2D-04, r^2= 1.0D+01 + Vector 74 Occ=0.000000D+00 E= 3.412922D-01 + MO Center= -4.2D-05, 3.5D-04, 5.4D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.998975 1 Li dzz 88 0.998956 5 Li dzz - 117 0.998351 6 Li dzz 146 0.998354 7 Li dzz - 27 -0.553285 1 Li dyy 86 -0.553288 5 Li dyy - 115 -0.553681 6 Li dyy 144 -0.553700 7 Li dyy - 24 -0.444963 1 Li dxx 83 -0.444956 5 Li dxx + 24 0.983492 1 Li dxx 83 0.983834 5 Li dxx + 112 0.983654 6 Li dxx 141 0.984008 7 Li dxx + 27 -0.626317 1 Li dyy 86 -0.626164 5 Li dyy + 115 -0.626261 6 Li dyy 144 -0.626191 7 Li dyy + 29 -0.357761 1 Li dzz 88 -0.357262 5 Li dzz - Vector 75 Occ=0.000000D+00 E= 3.527219D-01 - MO Center= 1.8D-02, 1.0D-02, 9.4D-05, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.502156D-01 + MO Center= 1.5D-01, 5.9D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.317996 1 Li s 131 -9.181018 7 Li s - 102 -9.077949 6 Li s 73 8.940958 5 Li s - 149 4.273819 8 H s 52 -4.210774 4 H s - 42 -4.163443 3 H s 32 4.100497 2 H s - 10 3.334032 1 Li s 127 -3.283801 7 Li s + 14 14.766284 1 Li s 102 -11.302095 6 Li s + 149 6.283729 8 H s 42 -4.810034 3 H s + 10 4.170446 1 Li s 98 -3.190921 6 Li s + 6 -2.005827 1 Li s 124 -1.989188 7 Li px + 73 -1.975483 5 Li s 66 -1.920279 5 Li px - Vector 76 Occ=0.000000D+00 E= 3.527323D-01 - MO Center= -1.4D-02, -1.4D-02, 6.9D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.502193D-01 + MO Center= -3.1D-01, -1.1D-03, 4.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -13.079106 5 Li s 14 12.810811 1 Li s - 32 -5.983253 2 H s 149 5.860935 8 H s - 69 -4.672299 5 Li s 10 4.577644 1 Li s - 95 -1.943259 6 Li px 125 -1.943171 7 Li py - 96 -1.933418 6 Li py 124 -1.933539 7 Li px + 73 11.578949 5 Li s 102 -11.503212 6 Li s + 14 -6.607914 1 Li s 131 6.532194 7 Li s + 32 4.920725 2 H s 42 -4.891757 3 H s + 69 3.262304 5 Li s 98 -3.248887 6 Li s + 149 -2.805706 8 H s 52 2.776805 4 H s - Vector 77 Occ=0.000000D+00 E= 3.527562D-01 - MO Center= -3.9D-03, 3.9D-03, -6.9D-01, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.502231D-01 + MO Center= 1.6D-01, -5.9D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.108285 6 Li s 131 -13.035029 7 Li s - 42 5.934696 3 H s 52 -5.901343 4 H s - 98 4.617465 6 Li s 127 -4.591599 7 Li s - 7 1.942093 1 Li px 8 -1.944685 1 Li py - 66 1.944645 5 Li px 67 -1.941937 5 Li py + 131 14.845514 7 Li s 73 -11.266870 5 Li s + 52 6.298764 4 H s 32 -4.782339 2 H s + 127 4.176700 7 Li s 69 -3.173665 5 Li s + 102 -2.019444 6 Li s 123 -2.015866 7 Li s + 7 -1.982116 1 Li px 97 1.926881 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.868078D-01 - MO Center= 7.7D-02, 7.6D-02, 5.4D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.850958D-01 + MO Center= 4.2D-01, -2.7D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.255405 6 Li pz 126 -5.255467 7 Li pz - 113 -3.203763 6 Li dxy 142 3.203748 7 Li dxy - 66 3.015488 5 Li px 95 -3.014327 6 Li px - 67 -2.986643 5 Li py 125 2.985509 7 Li py - 7 2.267934 1 Li px 101 -2.274797 6 Li pz + 66 -4.648446 5 Li px 95 4.648946 6 Li px + 9 4.304043 1 Li pz 68 -4.301409 5 Li pz + 8 -3.690634 1 Li py 96 3.687687 6 Li py + 87 2.849198 5 Li dyz 116 -2.848965 6 Li dyz + 25 -2.637676 1 Li dxy 84 2.637926 5 Li dxy - Vector 79 Occ=0.000000D+00 E= 3.868083D-01 - MO Center= -4.7D-02, -1.1D-01, 4.6D-03, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.850962D-01 + MO Center= -2.8D-01, 4.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -4.081658 1 Li py 96 4.081276 6 Li py - 7 3.872761 1 Li px 124 -3.872607 7 Li px - 66 -3.552309 5 Li px 95 3.552436 6 Li px - 67 3.343419 5 Li py 125 -3.343766 7 Li py - 26 2.489157 1 Li dxz 114 -2.489237 6 Li dxz + 67 4.845031 5 Li py 125 -4.843056 7 Li py + 7 4.178424 1 Li px 124 -4.177744 7 Li px + 9 -2.981545 1 Li pz 68 2.978722 5 Li pz + 85 -2.968632 5 Li dxz 143 2.968741 7 Li dxz + 28 -2.561391 1 Li dyz 145 2.561763 7 Li dyz - Vector 80 Occ=0.000000D+00 E= 3.868090D-01 - MO Center= -3.1D-02, 3.1D-02, -5.4D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.850964D-01 + MO Center= -1.4D-01, -1.7D-01, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.275757 1 Li pz 68 -5.275654 5 Li pz - 25 -3.218915 1 Li dxy 84 3.218943 5 Li dxy - 7 -2.784714 1 Li px 67 -2.792495 5 Li py - 124 2.783209 7 Li px 125 2.790997 7 Li py - 8 -2.494697 1 Li py 66 -2.487027 5 Li px + 97 5.122305 6 Li pz 126 -5.118283 7 Li pz + 8 -3.540715 1 Li py 96 3.536363 6 Li py + 113 -3.138138 6 Li dxy 142 3.138496 7 Li dxy + 7 3.120851 1 Li px 124 -3.120699 7 Li px + 101 -2.187633 6 Li pz 130 2.182061 7 Li pz - Vector 81 Occ=0.000000D+00 E= 4.429154D-01 - MO Center= -8.0D-06, -1.2D-06, -3.8D-04, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.402535D-01 + MO Center= 4.4D-05, 1.5D-04, 1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.401594 1 Li s 65 3.401569 5 Li s - 94 3.400409 6 Li s 123 3.400426 7 Li s - 24 -1.551906 1 Li dxx 27 -1.551934 1 Li dyy - 29 -1.551814 1 Li dzz 83 -1.551901 5 Li dxx - 86 -1.551933 5 Li dyy 88 -1.551797 5 Li dzz + 6 3.423981 1 Li s 65 3.424586 5 Li s + 94 3.424405 6 Li s 123 3.424743 7 Li s + 24 -1.565065 1 Li dxx 27 -1.565124 1 Li dyy + 29 -1.565051 1 Li dzz 83 -1.565202 5 Li dxx + 86 -1.565172 5 Li dyy 88 -1.565283 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.759498D-01 - MO Center= -5.4D-03, -5.7D-03, -1.6D-04, r^2= 7.9D+00 + Vector 82 Occ=0.000000D+00 E= 4.725571D-01 + MO Center= -2.0D-01, -1.0D-01, -6.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.484401 1 Li s 14 -3.454622 1 Li s - 98 -3.365978 6 Li s 127 -3.359369 7 Li s - 102 3.337231 6 Li s 131 3.330588 7 Li s - 69 3.241424 5 Li s 73 -3.213218 5 Li s - 149 -2.521746 8 H s 42 2.436399 3 H s + 10 5.498134 1 Li s 14 -4.390964 1 Li s + 127 -3.637985 7 Li s 149 -3.577182 8 H s + 131 2.908106 7 Li s 6 2.751842 1 Li s + 150 2.614134 8 H s 52 2.366260 4 H s + 24 -2.317737 1 Li dxx 27 -2.207818 1 Li dyy - Vector 83 Occ=0.000000D+00 E= 4.759519D-01 - MO Center= 5.6D-03, 5.6D-03, -1.6D-01, r^2= 7.9D+00 + Vector 83 Occ=0.000000D+00 E= 4.725572D-01 + MO Center= 7.3D-02, -7.0D-02, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -4.842163 5 Li s 73 4.809836 5 Li s - 10 4.670292 1 Li s 14 -4.639405 1 Li s - 32 3.503293 2 H s 149 -3.378892 8 H s - 33 -2.561372 2 H s 150 2.470446 8 H s - 65 -2.422846 5 Li s 6 2.336858 1 Li s + 98 5.499597 6 Li s 102 -4.391272 6 Li s + 127 -4.003305 7 Li s 42 -3.577195 3 H s + 131 3.195511 7 Li s 94 2.752460 6 Li s + 43 2.614091 3 H s 52 2.604504 4 H s + 117 -2.342707 6 Li dzz 112 -2.133268 6 Li dxx - Vector 84 Occ=0.000000D+00 E= 4.759560D-01 - MO Center= -1.5D-04, 1.4D-04, 1.6D-01, r^2= 7.9D+00 + Vector 84 Occ=0.000000D+00 E= 4.725574D-01 + MO Center= 1.3D-01, 1.7D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.758848 6 Li s 102 -4.743364 6 Li s - 127 -4.763154 7 Li s 131 4.747472 7 Li s - 42 -3.437430 3 H s 52 3.440485 4 H s - 43 2.513277 3 H s 53 -2.515515 4 H s - 94 2.381305 6 Li s 123 -2.383442 7 Li s + 69 5.901131 5 Li s 73 -4.711945 5 Li s + 32 -3.838691 2 H s 65 2.953407 5 Li s + 33 2.805211 2 H s 127 -2.508521 7 Li s + 86 -2.395156 5 Li dyy 88 -2.375612 5 Li dzz + 83 -2.306722 5 Li dxx 10 -2.215171 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.805577D-01 - MO Center= -3.7D-03, -1.7D-03, -9.1D-05, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.783155D-01 + MO Center= -5.5D-03, -9.8D-03, -6.1D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.769591 1 Li s 131 -5.673407 7 Li s - 102 -5.554372 6 Li s 73 5.458225 5 Li s - 10 2.177557 1 Li s 127 -2.141535 7 Li s - 98 -2.096999 6 Li s 149 2.102320 8 H s - 52 -2.067735 4 H s 69 2.060182 5 Li s + 14 10.017368 1 Li s 102 -5.526150 6 Li s + 149 3.716963 8 H s 10 3.229279 1 Li s + 73 -2.802823 5 Li s 150 -2.691648 8 H s + 42 -2.049606 3 H s 98 -1.779552 6 Li s + 131 -1.688414 7 Li s 43 1.484195 3 H s - Vector 86 Occ=0.000000D+00 E= 4.805597D-01 - MO Center= 2.7D-03, 2.7D-03, -9.8D-02, r^2= 9.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.783188D-01 + MO Center= 9.9D-03, -6.6D-04, 1.2D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.060715 5 Li s 14 7.840725 1 Li s - 69 -3.037678 5 Li s 10 2.954832 1 Li s - 32 -2.935097 2 H s 149 2.854963 8 H s - 33 2.127554 2 H s 150 -2.069499 8 H s - 95 -1.367064 6 Li px 125 -1.367334 7 Li py + 102 -8.309406 6 Li s 73 7.985638 5 Li s + 42 -3.080440 3 H s 32 2.959446 2 H s + 98 -2.675937 6 Li s 69 2.569803 5 Li s + 131 2.289194 7 Li s 43 2.230805 3 H s + 33 -2.143066 2 H s 14 -1.965408 1 Li s - Vector 87 Occ=0.000000D+00 E= 4.805653D-01 - MO Center= 1.0D-03, -1.0D-03, 9.6D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.783217D-01 + MO Center= -4.6D-03, 1.0D-02, 5.5D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.025619 6 Li s 131 -7.941874 7 Li s - 98 3.005817 6 Li s 127 -2.974229 7 Li s - 42 2.915940 3 H s 52 -2.885455 4 H s - 43 -2.113664 3 H s 53 2.091571 4 H s - 7 1.360500 1 Li px 8 -1.364389 1 Li py + 131 9.927591 7 Li s 73 -5.906178 5 Li s + 52 3.675216 4 H s 127 3.192544 7 Li s + 53 -2.661518 4 H s 102 -2.604883 6 Li s + 32 -2.187257 2 H s 69 -1.901092 5 Li s + 33 1.583971 2 H s 7 -1.459366 1 Li px - Vector 88 Occ=0.000000D+00 E= 4.938735D-01 - MO Center= 1.1D-06, 7.2D-07, 1.1D-04, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.932475D-01 + MO Center= -6.3D-06, 3.5D-05, -7.3D-05, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.962607 1 Li py 67 0.962606 5 Li py - 96 -0.962296 6 Li py 125 0.962303 7 Li py - 7 0.900824 1 Li px 66 -0.900821 5 Li px - 95 -0.900515 6 Li px 124 0.900513 7 Li px - 27 -0.798619 1 Li dyy 86 -0.798625 5 Li dyy + 7 1.043204 1 Li px 66 -1.042945 5 Li px + 95 -1.043346 6 Li px 124 1.043224 7 Li px + 24 0.868366 1 Li dxx 83 0.868221 5 Li dxx + 112 0.868497 6 Li dxx 141 0.868370 7 Li dxx + 8 -0.723539 1 Li py 67 0.723663 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.938736D-01 - MO Center= 4.7D-06, 2.3D-06, -2.0D-05, r^2= 8.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.932476D-01 + MO Center= 3.0D-06, -1.1D-04, -5.7D-05, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.075642 1 Li pz 68 1.075631 5 Li pz - 97 -1.075710 6 Li pz 126 -1.075717 7 Li pz - 29 0.892433 1 Li dzz 88 0.892425 5 Li dzz - 117 0.892554 6 Li dzz 146 0.892566 7 Li dzz - 7 -0.591364 1 Li px 66 0.591361 5 Li px + 9 1.019993 1 Li pz 68 1.020371 5 Li pz + 97 -1.019901 6 Li pz 126 -1.020210 7 Li pz + 29 0.849055 1 Li dzz 88 0.849304 5 Li dzz + 117 0.849067 6 Li dzz 146 0.849245 7 Li dzz + 8 -0.786652 1 Li py 67 0.786483 5 Li py - Vector 90 Occ=0.000000D+00 E= 5.046810D-01 - MO Center= 5.5D-02, 5.7D-02, 3.8D-01, r^2= 7.6D+00 + Vector 90 Occ=0.000000D+00 E= 5.018636D-01 + MO Center= 2.5D-01, -2.7D-01, -2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -2.285350 6 Li dxy 142 2.285347 7 Li dxy - 97 2.162695 6 Li pz 126 -2.162674 7 Li pz - 85 1.325423 5 Li dxz 143 -1.325479 7 Li dxz - 87 -1.293146 5 Li dyz 116 1.293215 6 Li dyz - 67 -1.254352 5 Li py 125 1.254810 7 Li py + 26 -1.892215 1 Li dxz 114 1.891890 6 Li dxz + 25 1.863059 1 Li dxy 84 -1.862809 5 Li dxy + 87 -1.822673 5 Li dyz 116 1.822615 6 Li dyz + 8 1.779141 1 Li py 96 -1.777293 6 Li py + 9 -1.751517 1 Li pz 68 1.749654 5 Li pz + + Vector 91 Occ=0.000000D+00 E= 5.018640D-01 + MO Center= -3.8D-01, 5.1D-02, -4.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -2.266032 1 Li dyz 145 2.266003 7 Li dyz + 7 2.129618 1 Li px 124 -2.129836 7 Li px + 85 -1.335254 5 Li dxz 143 1.335268 7 Li dxz + 67 1.254815 5 Li py 125 -1.254794 7 Li py + 25 1.218838 1 Li dxy 84 -1.218830 5 Li dxy + + Vector 92 Occ=0.000000D+00 E= 5.018644D-01 + MO Center= 1.3D-01, 2.2D-01, 3.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 -2.078077 6 Li dxy 142 2.077796 7 Li dxy + 97 1.954372 6 Li pz 126 -1.952191 7 Li pz + 85 1.845481 5 Li dxz 143 -1.845118 7 Li dxz + 67 -1.735649 5 Li py 125 1.733303 7 Li py + 87 -1.361756 5 Li dyz 116 1.361711 6 Li dyz + + Vector 93 Occ=0.000000D+00 E= 5.186460D-01 + MO Center= 8.7D-06, 4.0D-05, 4.1D-05, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.706618 2 H s 43 6.706549 3 H s + 53 6.706659 4 H s 150 6.706523 8 H s + 10 -4.577509 1 Li s 69 -4.577993 5 Li s + 98 -4.578123 6 Li s 127 -4.578752 7 Li s + 32 -3.479610 2 H s 42 -3.479450 3 H s + + Vector 94 Occ=0.000000D+00 E= 5.681608D-01 + MO Center= -6.5D-03, -8.0D-02, -6.5D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.371068 1 Li s 94 -4.028882 6 Li s + 7 3.106998 1 Li px 9 3.097899 1 Li pz + 95 2.983396 6 Li px 97 2.974184 6 Li pz + 8 1.703853 1 Li py 114 -1.691869 6 Li dxz + 26 1.661693 1 Li dxz 66 1.592821 5 Li px + + Vector 95 Occ=0.000000D+00 E= 5.681718D-01 + MO Center= 2.3D-02, 1.6D-03, -1.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.578492 5 Li s 67 -3.421019 5 Li py + 96 -3.275794 6 Li py 94 -3.176171 6 Li s + 8 -3.101353 1 Li py 125 -2.956081 7 Li py + 6 -2.694148 1 Li s 123 2.291891 7 Li s + 86 1.778012 5 Li dyy 115 -1.730376 6 Li dyy + + Vector 96 Occ=0.000000D+00 E= 5.681835D-01 + MO Center= -1.7D-02, 7.8D-02, 1.7D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.613202 7 Li s 65 -3.703708 5 Li s + 124 3.182893 7 Li px 126 -3.165037 7 Li pz + 66 2.854222 5 Li px 68 -2.836434 5 Li pz + 125 -1.996574 7 Li py 85 1.699411 5 Li dxz + 95 1.689881 6 Li px 9 -1.653706 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 6.870571D-01 + MO Center= 1.8D-01, -2.5D-01, 1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 28.058845 6 Li s 14 -14.710075 1 Li s + 73 -8.884380 5 Li s 95 5.957584 6 Li px + 97 5.974926 6 Li pz 96 -5.934525 6 Li py + 131 -4.464404 7 Li s 94 -3.635132 6 Li s + 115 -3.444814 6 Li dyy 112 -3.282251 6 Li dxx + + Vector 98 Occ=0.000000D+00 E= 6.870682D-01 + MO Center= 8.2D-03, 5.9D-03, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -23.455241 5 Li s 14 22.937072 1 Li s + 67 -5.020311 5 Li py 66 -4.990434 5 Li px + 8 -4.907241 1 Li py 68 4.916129 5 Li pz + 7 -4.877702 1 Li px 9 -4.798747 1 Li pz + 102 4.023484 6 Li s 131 -3.505329 7 Li s + + Vector 99 Occ=0.000000D+00 E= 6.870806D-01 + MO Center= -1.8D-01, 2.5D-01, 1.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 28.200149 7 Li s 73 -14.109861 5 Li s + 14 -9.270292 1 Li s 124 -5.983709 7 Li px + 126 6.001411 7 Li pz 125 5.964783 7 Li py + 102 -4.819999 6 Li s 123 -3.653593 7 Li s + 144 -3.441607 7 Li dyy 141 -3.307502 7 Li dxx + + Vector 100 Occ=0.000000D+00 E= 8.810269D-01 + MO Center= 1.5D-02, 6.7D-02, -1.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.518118 1 Li py 96 -1.519156 6 Li py + 27 1.019852 1 Li dyy 115 -1.021146 6 Li dyy + 7 -0.915974 1 Li px 97 -0.915406 6 Li pz + 124 0.914942 7 Li px 126 0.916299 7 Li pz + 24 -0.615602 1 Li dxx 117 0.614884 6 Li dzz + + Vector 101 Occ=0.000000D+00 E= 8.810270D-01 + MO Center= 3.1D-02, -1.5D-02, 5.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.408359 1 Li pz 68 -1.408740 5 Li pz + 7 -1.216749 1 Li px 124 1.216658 7 Li px + 29 0.946356 1 Li dzz 88 -0.946630 5 Li dzz + 24 -0.817496 1 Li dxx 141 0.817684 7 Li dxx + 67 -0.756754 5 Li py 125 0.757082 7 Li py + + Vector 102 Occ=0.000000D+00 E= 8.810274D-01 + MO Center= -4.6D-02, -5.1D-02, -3.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.335177 5 Li py 125 1.335916 7 Li py + 66 1.250171 5 Li px 95 -1.251182 6 Li px + 97 1.143169 6 Li pz 126 -1.143853 7 Li pz + 86 0.896956 5 Li dyy 144 -0.897897 7 Li dyy + 83 -0.839905 5 Li dxx 112 0.840704 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 8.831948D-01 + MO Center= 9.8D-02, 1.0D-01, 2.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.290701 1 Li s 149 4.140027 8 H s + 69 -3.386207 5 Li s 14 2.726055 1 Li s + 32 -2.649544 2 H s 73 -1.751000 5 Li s + 11 1.069971 1 Li px 12 1.056509 1 Li py + 98 -1.015597 6 Li s 6 -1.007478 1 Li s + + Vector 104 Occ=0.000000D+00 E= 8.831977D-01 + MO Center= -1.3D-01, -7.3D-02, 1.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.402935 5 Li s 32 3.444879 2 H s + 98 -3.450435 6 Li s 42 -2.699727 3 H s + 127 -2.661012 7 Li s 73 2.275152 5 Li s + 52 -2.082017 4 H s 102 -1.783316 6 Li s + 10 1.708277 1 Li s 131 -1.376230 7 Li s + + Vector 105 Occ=0.000000D+00 E= 8.831998D-01 + MO Center= 3.1D-02, -3.0D-02, -2.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 4.806502 7 Li s 98 -4.246438 6 Li s + 52 3.760273 4 H s 42 -3.322454 3 H s + 131 2.490591 7 Li s 102 -2.192899 6 Li s + 128 1.038396 7 Li px 129 -1.024833 7 Li py + 99 0.976975 6 Li px 100 -0.964390 6 Li py + + Vector 106 Occ=0.000000D+00 E= 8.916440D-01 + MO Center= 1.8D-06, -6.8D-06, -4.6D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.178057 1 Li s 65 3.178106 5 Li s + 94 3.178265 6 Li s 123 3.178266 7 Li s + 24 -1.322355 1 Li dxx 27 -1.322236 1 Li dyy + 29 -1.322159 1 Li dzz 83 -1.322067 5 Li dxx + 86 -1.322139 5 Li dyy 88 -1.322406 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.647714D-01 + MO Center= -7.6D-07, -1.2D-06, 2.2D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.784275 1 Li dzz 88 0.784229 5 Li dzz + 117 0.784280 6 Li dzz 146 0.784226 7 Li dzz + 27 -0.629315 1 Li dyy 86 -0.629327 5 Li dyy + 115 -0.629284 6 Li dyy 144 -0.629293 7 Li dyy + 9 0.557436 1 Li pz 68 0.557365 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.647716D-01 + MO Center= 1.2D-05, -4.4D-06, -9.1D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.816090 1 Li dxx 83 0.816149 5 Li dxx + 112 0.816088 6 Li dxx 141 0.816144 7 Li dxx + 7 0.579986 1 Li px 66 -0.580128 5 Li px + 95 -0.579959 6 Li px 124 0.580112 7 Li px + 27 -0.542266 1 Li dyy 86 -0.542254 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.028356D+00 + MO Center= 2.3D-02, -4.6D-02, -1.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.167825 4 H s 32 -1.522548 2 H s + 123 1.468087 7 Li s 53 -1.322004 4 H s + 65 -1.031173 5 Li s 131 -0.992677 7 Li s + 33 0.928385 2 H s 127 -0.920587 7 Li s + 149 -0.859039 8 H s 73 0.698000 5 Li s + + Vector 110 Occ=0.000000D+00 E= 1.028356D+00 + MO Center= 7.3D-04, 3.8D-04, 4.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -1.887388 8 H s 32 1.867360 2 H s + 6 -1.278230 1 Li s 65 1.264604 5 Li s + 150 1.150889 8 H s 33 -1.138725 2 H s + 14 0.866313 1 Li s 73 -0.855510 5 Li s + 10 0.801848 1 Li s 69 -0.793118 5 Li s + + Vector 111 Occ=0.000000D+00 E= 1.028356D+00 + MO Center= -2.3D-02, 4.6D-02, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.332776 3 H s 94 1.579750 6 Li s + 43 -1.422537 3 H s 149 -1.245186 8 H s + 102 -1.068003 6 Li s 98 -0.990634 6 Li s + 52 -0.873721 4 H s 6 -0.843389 1 Li s + 150 0.759248 8 H s 96 0.633672 6 Li py + + Vector 112 Occ=0.000000D+00 E= 1.091779D+00 + MO Center= -4.5D-06, -6.2D-07, 3.4D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.733088 1 Li dxy 78 0.733093 5 Li dxy + 107 -0.733090 6 Li dxy 136 -0.733098 7 Li dxy + 20 -0.593837 1 Li dxz 79 0.593831 5 Li dxz + 108 -0.593836 6 Li dxz 137 0.593841 7 Li dxz + 25 -0.452712 1 Li dxy 84 -0.452676 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.091780D+00 + MO Center= 5.9D-06, 1.6D-06, 1.9D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.766097 1 Li dyz 81 -0.766108 5 Li dyz + 110 -0.766107 6 Li dyz 139 0.766098 7 Li dyz + 20 -0.503644 1 Li dxz 79 0.503654 5 Li dxz + 108 -0.503651 6 Li dxz 137 0.503652 7 Li dxz + 28 -0.473077 1 Li dyz 87 0.473086 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.183189D+00 + MO Center= 7.0D-03, -7.4D-02, 5.3D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.909076 6 Li s 14 5.449069 1 Li s + 97 -1.412243 6 Li pz 95 -1.394719 6 Li px + 96 1.344416 6 Li py 113 -1.317332 6 Li dxy + 9 -1.306729 1 Li pz 7 -1.289208 1 Li px + 25 -1.246560 1 Li dxy 8 -1.228439 1 Li py + + Vector 115 Occ=0.000000D+00 E= 1.183189D+00 + MO Center= 2.1D-02, 6.3D-03, -4.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.580262 5 Li s 14 -4.404589 1 Li s + 102 -3.299117 6 Li s 131 2.123441 7 Li s + 67 1.351427 5 Li py 85 1.348380 5 Li dxz + 66 1.290043 5 Li px 68 -1.277542 5 Li pz + 26 1.169259 1 Li dxz 8 1.084370 1 Li py + + Vector 116 Occ=0.000000D+00 E= 1.183190D+00 + MO Center= -2.8D-02, 6.7D-02, 3.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.677567 7 Li s 73 -4.158266 5 Li s + 102 -1.896316 6 Li s 124 -1.582147 7 Li px + 126 1.567784 7 Li pz 125 1.542169 7 Li py + 145 -1.408379 7 Li dyz 142 1.326227 7 Li dxy + 143 1.179238 7 Li dxz 127 -1.054907 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.240457D+00 + MO Center= -3.7D-06, 7.6D-06, 8.3D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.762821 1 Li s 65 3.763047 5 Li s + 94 3.763050 6 Li s 123 3.763405 7 Li s + 33 2.326838 2 H s 43 2.326837 3 H s + 53 2.326847 4 H s 150 2.326815 8 H s + 32 -1.839203 2 H s 42 -1.839248 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.289829D+00 + MO Center= -3.4D-01, -3.5D-01, -5.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.474904 1 Li s 14 -5.948547 1 Li s + 65 -5.273947 5 Li s 10 3.281240 1 Li s + 73 2.991679 5 Li s 94 -2.730397 6 Li s + 123 -2.470455 7 Li s 29 -2.260176 1 Li dzz + 24 -2.172963 1 Li dxx 27 -2.181020 1 Li dyy + + Vector 119 Occ=0.000000D+00 E= 1.289830D+00 + MO Center= 5.0D-01, 1.5D-01, -7.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.028636 5 Li s 94 -7.369574 6 Li s + 73 -5.124922 5 Li s 102 4.180848 6 Li s + 123 -3.465888 7 Li s 69 2.828436 5 Li s + 98 -2.309204 6 Li s 83 -2.035956 5 Li dxx + 131 1.967867 7 Li s 86 -1.914525 5 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.289831D+00 + MO Center= -1.7D-01, 2.0D-01, 5.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.758096 7 Li s 94 -7.180259 6 Li s + 131 -5.534158 7 Li s 102 4.076637 6 Li s + 127 3.057830 7 Li s 98 -2.249402 6 Li s + 146 -2.176124 7 Li dzz 144 -2.014964 7 Li dyy + 65 -2.000220 5 Li s 141 -1.970674 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.310457D+00 + MO Center= -2.8D-01, -1.8D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.506277 1 Li px 124 -1.505978 7 Li px + 8 -1.311222 1 Li py 96 1.311156 6 Li py + 28 -1.212063 1 Li dyz 145 1.212159 7 Li dyz + 26 1.055431 1 Li dxz 114 -1.055439 6 Li dxz + 97 0.932122 6 Li pz 126 -0.932000 7 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.310457D+00 + MO Center= 9.8D-02, -8.6D-02, -3.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.606620 1 Li pz 68 -1.606233 5 Li pz + 25 -1.292854 1 Li dxy 84 1.292910 5 Li dxy + 66 -1.069530 5 Li px 95 1.069576 6 Li px + 8 -0.968634 1 Li py 96 0.968430 6 Li py + 19 0.912919 1 Li dxy 78 -0.912967 5 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.310458D+00 + MO Center= 1.8D-01, 2.7D-01, 2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.437598 5 Li py 125 -1.437325 7 Li py + 97 -1.343775 6 Li pz 126 1.343443 7 Li pz + 66 -1.181485 5 Li px 95 1.181683 6 Li px + 85 -1.156666 5 Li dxz 143 1.156673 7 Li dxz + 113 1.081352 6 Li dxy 142 -1.081372 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.320204D+00 + MO Center= -3.0D-06, -1.7D-05, -1.1D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.503322 1 Li dxx 77 0.503301 5 Li dxx + 106 0.503311 6 Li dxx 135 0.503355 7 Li dxx + 37 -0.378842 2 H px 47 -0.378839 3 H px + 57 0.378838 4 H px 154 0.378820 8 H px + 21 -0.319621 1 Li dyy 80 -0.319644 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.320204D+00 + MO Center= -5.9D-05, 5.1D-06, 5.7D-06, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.475128 1 Li dzz 82 0.475121 5 Li dzz + 111 0.475129 6 Li dzz 140 0.475131 7 Li dzz + 21 -0.396654 1 Li dyy 80 -0.396652 5 Li dyy + 109 -0.396645 6 Li dyy 138 -0.396654 7 Li dyy + 39 0.357623 2 H pz 49 -0.357625 3 H pz + + Vector 126 Occ=0.000000D+00 E= 1.369518D+00 + MO Center= -2.5D-01, -2.1D-01, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.590450 1 Li dxx 135 -0.590420 7 Li dxx + 21 -0.557465 1 Li dyy 109 0.557463 6 Li dyy + 28 0.531485 1 Li dyz 145 -0.531500 7 Li dyz + 26 -0.501856 1 Li dxz 114 0.501856 6 Li dxz + 111 -0.396917 6 Li dzz 140 0.396903 7 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.369518D+00 + MO Center= 4.4D-02, -4.1D-02, -3.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.660905 1 Li dzz 82 -0.660893 5 Li dzz + 25 0.594931 1 Li dxy 84 -0.594945 5 Li dxy + 19 -0.441085 1 Li dxy 78 0.441097 5 Li dxy + 77 0.382430 5 Li dxx 106 -0.382454 6 Li dxx + 9 -0.360506 1 Li pz 21 -0.360095 1 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.369519D+00 + MO Center= 2.1D-01, 2.5D-01, 2.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.570663 5 Li dyy 138 -0.570645 7 Li dyy + 111 -0.531586 6 Li dzz 140 0.531582 7 Li dzz + 77 -0.518223 5 Li dxx 106 0.518247 6 Li dxx + 85 -0.513662 5 Li dxz 143 0.513664 7 Li dxz + 113 0.478516 6 Li dxy 142 -0.478521 7 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.481735D+00 + MO Center= 3.7D-01, 5.0D-01, 3.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.958604 1 Li s 6 4.546362 1 Li s + 102 -4.295641 6 Li s 131 -2.565118 7 Li s + 94 -2.180815 6 Li s 73 -2.097852 5 Li s + 27 -1.783818 1 Li dyy 24 -1.730505 1 Li dxx + 29 -1.716112 1 Li dzz 150 -1.723428 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.481736D+00 + MO Center= -2.9D-01, 1.2D-01, -4.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.968354 6 Li s 131 -5.307398 7 Li s + 94 4.044022 6 Li s 73 -4.023075 5 Li s + 123 -2.693363 7 Li s 65 -2.042004 5 Li s + 117 -1.632432 6 Li dzz 112 -1.592880 6 Li dxx + 43 -1.533025 3 H s 115 -1.427077 6 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.481737D+00 + MO Center= -8.2D-02, -6.3D-01, 8.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.856415 5 Li s 131 -6.897359 7 Li s + 65 3.985881 5 Li s 123 -3.498700 7 Li s + 86 -1.660295 5 Li dyy 33 -1.511078 2 H s + 144 1.512960 7 Li dyy 83 -1.465133 5 Li dxx + 88 -1.460336 5 Li dzz 53 1.326482 4 H s + + Vector 132 Occ=0.000000D+00 E= 1.531912D+00 + MO Center= 1.5D-05, 1.3D-04, 7.0D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.753359 1 Li s 65 13.754659 5 Li s + 94 13.754165 6 Li s 123 13.755099 7 Li s + 24 -4.556859 1 Li dxx 27 -4.556845 1 Li dyy + 29 -4.556829 1 Li dzz 83 -4.557160 5 Li dxx + 86 -4.557201 5 Li dyy 88 -4.557194 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.639121D+00 + MO Center= 3.3D-05, -7.3D-05, -1.2D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.098690 1 Li s 65 5.097355 5 Li s + 94 5.099236 6 Li s 123 5.095839 7 Li s + 24 -1.715284 1 Li dxx 27 -1.715318 1 Li dyy + 29 -1.715295 1 Li dzz 83 -1.714751 5 Li dxx + 86 -1.714734 5 Li dyy 88 -1.714758 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.681454D+00 + MO Center= -1.5D-01, -9.2D-01, -1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.575507 1 Li s 94 -13.135115 6 Li s + 14 11.162881 1 Li s 102 -9.415807 6 Li s + 24 -6.988262 1 Li dxx 29 -6.980528 1 Li dzz + 27 -6.880644 1 Li dyy 112 5.913705 6 Li dxx + 117 5.905965 6 Li dzz 115 5.763620 6 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.681460D+00 + MO Center= 6.2D-01, 1.3D-01, -3.2D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 14.965778 5 Li s 94 -11.101828 6 Li s + 73 10.730192 5 Li s 102 -7.956461 6 Li s + 6 -7.579452 1 Li s 86 -6.753934 5 Li dyy + 83 -6.624957 5 Li dxx 88 -6.655586 5 Li dzz + 14 -5.435658 1 Li s 115 5.051955 6 Li dyy + + Vector 136 Occ=0.000000D+00 E= 1.681470D+00 + MO Center= -4.7D-01, 7.9D-01, 4.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 17.304004 7 Li s 131 12.409504 7 Li s + 65 -9.332826 5 Li s 141 -7.739670 7 Li dxx + 146 -7.735061 7 Li dzz 144 -7.690829 7 Li dyy + 73 -6.692167 5 Li s 94 -4.251479 6 Li s + 83 4.228751 5 Li dxx 88 4.224151 5 Li dzz + + Vector 137 Occ=0.000000D+00 E= 2.604504D+00 + MO Center= 4.3D-05, 3.4D-05, 9.7D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.307308 2 H s 43 2.307320 3 H s + 53 2.307339 4 H s 150 2.307360 8 H s + 10 -1.574367 1 Li s 69 -1.574357 5 Li s + 98 -1.574365 6 Li s 127 -1.574435 7 Li s + 32 -1.378221 2 H s 42 -1.378253 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.685081D+00 + MO Center= 7.2D-01, 7.0D-01, 4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.075062 1 Li s 131 -3.552675 7 Li s + 102 -3.416184 6 Li s 148 -2.248811 8 H s + 149 2.068643 8 H s 150 -1.734395 8 H s + 147 1.401475 8 H s 73 -1.106203 5 Li s + 10 1.073449 1 Li s 51 0.989219 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.685083D+00 + MO Center= -6.5D-02, 6.1D-02, -1.0D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.934591 6 Li s 131 -6.514978 7 Li s + 41 -1.931334 3 H s 51 1.814312 4 H s + 42 1.776630 3 H s 52 -1.668974 4 H s + 43 -1.489550 3 H s 53 1.399306 4 H s + 40 1.203623 3 H s 50 -1.130692 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.685085D+00 + MO Center= -6.5D-01, -7.6D-01, 5.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.163658 5 Li s 131 -3.603634 7 Li s + 102 -2.875968 6 Li s 31 -2.273310 2 H s + 32 2.091215 2 H s 33 -1.753354 2 H s + 14 -1.684053 1 Li s 30 1.416741 2 H s + 69 1.085270 5 Li s 51 1.003404 4 H s + + Vector 141 Occ=0.000000D+00 E= 4.141967D+00 + MO Center= 4.4D-01, 1.6D-02, -1.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.982917 5 Li s 102 -2.876127 6 Li s + 69 1.401783 5 Li s 98 -1.351685 6 Li s + 65 -0.973942 5 Li s 94 0.939137 6 Li s + 32 0.633401 2 H s 42 -0.610766 3 H s + 153 0.542609 8 H pz 55 -0.539686 4 H py + + Vector 142 Occ=0.000000D+00 E= 4.141967D+00 + MO Center= -8.4D-03, -1.0D-01, -7.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.463414 1 Li s 102 -2.123526 6 Li s + 73 -1.978226 5 Li s 131 1.638339 7 Li s + 10 1.157854 1 Li s 98 -0.998032 6 Li s + 69 -0.929574 5 Li s 6 -0.804448 1 Li s + 127 0.769773 7 Li s 94 0.693427 6 Li s + + Vector 143 Occ=0.000000D+00 E= 4.141968D+00 + MO Center= -4.3D-01, 8.5D-02, 8.6D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.193238 7 Li s 14 -2.609603 1 Li s + 127 1.500538 7 Li s 10 -1.226371 1 Li s + 123 -1.042533 7 Li s 6 0.852086 1 Li s + 52 0.678017 4 H s 35 -0.556733 2 H py + 46 -0.551836 3 H pz 149 -0.554165 8 H s + + Vector 144 Occ=0.000000D+00 E= 4.146582D+00 + MO Center= 4.6D-01, 2.7D-01, -2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.711393 1 Li px 124 -0.711305 7 Li px + 54 -0.602303 4 H px 151 0.602199 8 H px + 8 -0.590538 1 Li py 96 0.590362 6 Li py + 45 0.500001 3 H py 152 -0.499808 8 H py + 97 0.478426 6 Li pz 126 -0.478422 7 Li pz + + Vector 145 Occ=0.000000D+00 E= 4.146583D+00 + MO Center= -1.2D-01, 1.3D-01, 5.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.751490 1 Li pz 68 -0.751266 5 Li pz + 36 -0.636273 2 H pz 153 0.636024 8 H pz + 39 0.492108 2 H pz 156 -0.491919 8 H pz + 8 -0.483511 1 Li py 96 0.483364 6 Li py + 66 -0.451811 5 Li px 95 0.451798 6 Li px + + Vector 146 Occ=0.000000D+00 E= 4.146583D+00 + MO Center= -3.3D-01, -4.1D-01, -3.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.662188 5 Li py 125 0.662148 7 Li py + 66 0.604816 5 Li px 95 -0.604843 6 Li px + 97 0.593867 6 Li pz 126 -0.593778 7 Li pz + 35 -0.560620 2 H py 55 0.560641 4 H py + 34 0.512093 2 H px 44 -0.512067 3 H px + + Vector 147 Occ=0.000000D+00 E= 4.220910D+00 + MO Center= 6.7D-01, 5.5D-01, 4.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.941030 8 H s 6 1.649491 1 Li s + 52 -0.857128 4 H s 150 -0.849197 8 H s + 123 -0.728497 7 Li s 7 0.682085 1 Li px + 8 0.660936 1 Li py 9 0.643677 1 Li pz + 151 0.640436 8 H px 42 -0.633234 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.220912D+00 + MO Center= 6.3D-02, -8.5D-02, -8.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.646013 4 H s 42 1.509803 3 H s + 123 -1.398798 7 Li s 94 1.283109 6 Li s + 53 0.720141 4 H s 43 -0.660515 3 H s + 126 0.652305 7 Li pz 97 -0.623014 6 Li pz + 56 0.603904 4 H pz 46 -0.574185 3 H pz + + Vector 149 Occ=0.000000D+00 E= 4.220912D+00 + MO Center= -7.3D-01, -4.7D-01, 3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.880488 2 H s 65 1.598141 5 Li s + 42 -1.072008 3 H s 94 -0.910992 6 Li s + 33 -0.822680 2 H s 66 -0.683594 5 Li px + 34 -0.639278 2 H px 67 -0.641026 5 Li py + 52 -0.621059 4 H s 35 -0.604250 2 H py + + Vector 150 Occ=0.000000D+00 E= 4.224059D+00 + MO Center= -9.5D-05, -2.7D-05, -1.2D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.521194 2 H px 44 0.521181 3 H px + 54 -0.521283 4 H px 151 -0.521226 8 H px + 37 -0.440834 2 H px 47 -0.440823 3 H px + 57 0.440916 4 H px 154 0.440867 8 H px + 35 -0.370178 2 H py 45 0.370171 3 H py + + Vector 151 Occ=0.000000D+00 E= 4.224059D+00 + MO Center= -1.7D-05, -4.6D-05, -3.5D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.514686 2 H pz 46 -0.514565 3 H pz + 56 -0.514619 4 H pz 153 0.514556 8 H pz + 39 -0.435336 2 H pz 49 0.435228 3 H pz + 59 0.435274 4 H pz 156 -0.435222 8 H pz + 35 0.388109 2 H py 45 -0.388213 3 H py + + Vector 152 Occ=0.000000D+00 E= 4.261266D+00 + MO Center= -7.5D-05, -5.4D-05, -2.4D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.190191 2 H s 43 1.190172 3 H s + 53 1.190162 4 H s 150 1.190113 8 H s + 6 1.079614 1 Li s 32 -1.078135 2 H s + 42 -1.078102 3 H s 52 -1.078075 4 H s + 65 1.079469 5 Li s 94 1.079501 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.481863D+00 + MO Center= -7.5D-01, -4.1D-01, -2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.761017 1 Li s 123 -1.776851 7 Li s + 14 -1.607757 1 Li s 1 -1.326135 1 Li s + 2 1.280287 1 Li s 131 1.035132 7 Li s + 94 -0.955751 6 Li s 118 0.853441 7 Li s + 10 -0.823055 1 Li s 119 -0.823938 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.481863D+00 + MO Center= 4.1D-01, -3.0D-01, 7.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.795981 6 Li s 123 -1.766052 7 Li s + 102 -1.628051 6 Li s 89 -1.342934 6 Li s + 90 1.296505 6 Li s 131 1.028099 7 Li s + 65 -0.852437 5 Li s 118 0.848255 7 Li s + 98 -0.833479 6 Li s 119 -0.818931 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.481863D+00 + MO Center= 3.4D-01, 7.1D-01, -5.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.836113 5 Li s 73 -1.651648 5 Li s + 123 -1.579478 7 Li s 60 -1.362210 5 Li s + 61 1.315117 5 Li s 6 -1.056546 1 Li s + 131 0.919465 7 Li s 69 -0.845461 5 Li s + 118 0.758642 7 Li s 119 -0.732415 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.654149D+00 + MO Center= -2.9D-06, -3.9D-06, -2.5D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.993807 1 Li s 65 0.993811 5 Li s + 94 0.993818 6 Li s 123 0.993805 7 Li s + 1 -0.767212 1 Li s 60 -0.767207 5 Li s + 89 -0.767207 6 Li s 118 -0.767207 7 Li s + 2 0.698854 1 Li s 61 0.698849 5 Li s center of mass -------------- - x = -0.00000020 y = -0.00000023 z = -0.00000012 + x = -0.00000194 y = -0.00000150 z = -0.00000052 moments of inertia (a.u.) ------------------ - 219.422269024898 0.000032029188 -0.000006895005 - 0.000032029188 219.422276869279 -0.000006576927 - -0.000006895005 -0.000006576927 219.422278231061 + 220.548577678089 -0.000080044095 -0.000089128333 + -0.000080044095 220.548527797688 -0.000060250997 + -0.000089128333 -0.000060250997 220.548496681028 Multipole analysis of the density --------------------------------- @@ -12172,18 +22129,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000000 0.000000 -0.000002 - 1 0 1 0 -0.000001 0.000001 0.000001 -0.000003 - 1 0 0 1 -0.000003 -0.000001 -0.000001 -0.000001 + 1 1 0 0 -0.000013 0.000004 0.000004 -0.000021 + 1 0 1 0 -0.000012 0.000002 0.000002 -0.000016 + 1 0 0 1 -0.000003 0.000001 0.000001 -0.000006 - 2 2 0 0 -16.535430 -36.291594 -36.291594 56.047757 - 2 1 1 0 0.000043 0.000029 0.000029 -0.000015 - 2 1 0 1 -0.000003 -0.000005 -0.000005 0.000007 - 2 0 2 0 -16.535432 -36.291594 -36.291594 56.047756 - 2 0 1 1 -0.000004 -0.000006 -0.000006 0.000008 - 2 0 0 2 -16.535293 -36.291524 -36.291524 56.047756 + 2 2 0 0 -16.741972 -36.572531 -36.572531 56.403090 + 2 1 1 0 -0.000011 -0.000029 -0.000029 0.000046 + 2 1 0 1 -0.000010 -0.000035 -0.000035 0.000061 + 2 0 2 0 -16.741962 -36.572532 -36.572532 56.403103 + 2 0 1 1 -0.000029 -0.000046 -0.000046 0.000063 + 2 0 0 2 -16.741952 -36.572532 -36.572532 56.403112 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 23.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -12199,28 +22217,359 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825590 -1.825590 -1.825590 -0.000165 -0.000165 -0.000165 - 2 h -2.003397 -2.003397 2.003397 -0.000002 -0.000002 0.000002 - 3 h -2.003398 2.003398 -2.003398 -0.000002 0.000002 -0.000002 - 4 h 2.003398 -2.003398 -2.003398 0.000002 -0.000002 -0.000002 - 5 li 1.825589 1.825589 -1.825590 0.000165 0.000165 -0.000165 - 6 li 1.825590 -1.825591 1.825590 0.000165 -0.000165 0.000165 - 7 li -1.825591 1.825590 1.825590 -0.000165 0.000165 0.000165 - 8 h 2.003398 2.003399 2.003399 0.000002 0.000002 0.000002 + 1 li -1.829104 -1.829105 -1.829105 -0.000201 -0.000201 -0.000201 + 2 h -2.015916 -2.015914 2.015913 -0.000348 -0.000347 0.000348 + 3 h -2.015919 2.015916 -2.015916 -0.000348 0.000348 -0.000348 + 4 h 2.015917 -2.015920 -2.015920 0.000348 -0.000348 -0.000348 + 5 li 1.829100 1.829102 -1.829102 0.000201 0.000201 -0.000201 + 6 li 1.829099 -1.829103 1.829103 0.000200 -0.000201 0.000201 + 7 li -1.829105 1.829099 1.829101 -0.000200 0.000200 0.000200 + 8 h 2.015927 2.015926 2.015925 0.000348 0.000348 0.000348 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.27 | + | CPU | 0.00 | 0.55 | ---------------------------------------- - | WALL | 0.01 | 6.27 | + | WALL | 0.00 | 0.55 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -30.25383386 -3.5D-04 0.00017 0.00012 0.03205 0.04518 291.5 +@ 5 -30.25395864 -2.6D-04 0.00018 0.00004 0.02154 0.02291 39.1 ok ok + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.03949 0.00016 + 2 Stretch 1 3 2.03950 0.00016 + 3 Stretch 1 4 2.03950 0.00016 + 4 Stretch 1 5 2.73769 0.00018 + 5 Stretch 1 6 2.73769 0.00018 + 6 Stretch 1 7 2.73769 0.00018 + 7 Stretch 2 6 2.03949 0.00016 + 8 Stretch 2 7 2.03949 0.00016 + 9 Stretch 3 5 2.03949 0.00016 + 10 Stretch 3 7 2.03949 0.00016 + 11 Stretch 4 5 2.03950 0.00016 + 12 Stretch 4 6 2.03950 0.00016 + 13 Stretch 5 6 2.73769 0.00018 + 14 Stretch 5 7 2.73769 0.00018 + 15 Stretch 5 8 2.03950 0.00016 + 16 Stretch 6 7 2.73769 0.00018 + 17 Stretch 6 8 2.03950 0.00016 + 18 Stretch 7 8 2.03950 0.00016 + 19 Bend 1 2 6 84.31477 -0.00002 + 20 Bend 1 2 7 84.31478 -0.00002 + 21 Bend 1 3 5 84.31467 -0.00002 + 22 Bend 1 3 7 84.31468 -0.00002 + 23 Bend 1 4 5 84.31461 -0.00002 + 24 Bend 1 4 6 84.31459 -0.00002 + 25 Bend 1 5 3 47.84269 0.00001 + 26 Bend 1 5 4 47.84269 0.00001 + 27 Bend 1 5 6 60.00000 -0.00000 + 28 Bend 1 5 7 60.00001 -0.00000 + 29 Bend 1 5 8 93.93094 0.00001 + 30 Bend 1 6 2 47.84264 0.00001 + 31 Bend 1 6 4 47.84268 0.00001 + 32 Bend 1 6 5 60.00000 0.00000 + 33 Bend 1 6 7 60.00001 0.00000 + 34 Bend 1 6 8 93.93091 0.00001 + 35 Bend 1 7 2 47.84265 0.00001 + 36 Bend 1 7 3 47.84270 0.00001 + 37 Bend 1 7 5 60.00002 0.00000 + 38 Bend 1 7 6 60.00003 0.00000 + 39 Bend 1 7 8 93.93088 0.00001 + 40 Bend 2 1 3 95.41469 0.00002 + 41 Bend 2 1 4 95.41481 0.00002 + 42 Bend 2 1 5 93.93056 0.00001 + 43 Bend 2 1 6 47.84258 0.00001 + 44 Bend 2 1 7 47.84257 0.00001 + 45 Bend 2 6 4 95.41483 0.00002 + 46 Bend 2 6 5 93.93060 0.00001 + 47 Bend 2 6 7 47.84260 0.00001 + 48 Bend 2 6 8 95.41497 0.00002 + 49 Bend 2 7 3 95.41485 0.00002 + 50 Bend 2 7 5 93.93066 0.00001 + 51 Bend 2 7 6 47.84263 0.00001 + 52 Bend 2 7 8 95.41495 0.00002 + 53 Bend 3 1 4 95.41484 0.00002 + 54 Bend 3 1 5 47.84264 0.00001 + 55 Bend 3 1 6 93.93062 0.00001 + 56 Bend 3 1 7 47.84262 0.00001 + 57 Bend 3 5 4 95.41488 0.00002 + 58 Bend 3 5 6 93.93066 0.00001 + 59 Bend 3 5 7 47.84265 0.00001 + 60 Bend 3 5 8 95.41501 0.00002 + 61 Bend 3 7 5 47.84267 0.00001 + 62 Bend 3 7 6 93.93073 0.00001 + 63 Bend 3 7 8 95.41495 0.00002 + 64 Bend 4 1 5 47.84270 0.00001 + 65 Bend 4 1 6 47.84272 0.00001 + 66 Bend 4 1 7 93.93070 0.00001 + 67 Bend 4 5 6 47.84272 0.00001 + 68 Bend 4 5 7 93.93072 0.00001 + 69 Bend 4 5 8 95.41501 0.00002 + 70 Bend 4 6 5 47.84270 0.00001 + 71 Bend 4 6 7 93.93071 0.00001 + 72 Bend 4 6 8 95.41495 0.00002 + 73 Bend 5 1 6 60.00000 0.00000 + 74 Bend 5 1 7 59.99997 -0.00000 + 75 Bend 5 3 7 84.31468 -0.00002 + 76 Bend 5 4 6 84.31458 -0.00002 + 77 Bend 5 6 7 59.99999 0.00000 + 78 Bend 5 6 8 47.84277 0.00001 + 79 Bend 5 7 6 60.00004 0.00000 + 80 Bend 5 7 8 47.84279 0.00001 + 81 Bend 5 8 6 84.31441 -0.00002 + 82 Bend 5 8 7 84.31433 -0.00002 + 83 Bend 6 1 7 59.99996 -0.00000 + 84 Bend 6 2 7 84.31477 -0.00002 + 85 Bend 6 5 7 59.99997 -0.00000 + 86 Bend 6 5 8 47.84281 0.00001 + 87 Bend 6 7 8 47.84284 0.00001 + 88 Bend 6 8 7 84.31428 -0.00002 + 89 Bend 7 5 8 47.84288 0.00001 + 90 Bend 7 6 8 47.84288 0.00001 + 91 Torsion 1 2 6 4 -5.57616 -0.00002 + 92 Torsion 1 2 6 5 42.41437 -0.00001 + 93 Torsion 1 2 6 7 84.82868 -0.00001 + 94 Torsion 1 2 6 8 90.40498 0.00000 + 95 Torsion 1 2 7 3 5.57618 0.00002 + 96 Torsion 1 2 7 5 -42.41433 0.00001 + 97 Torsion 1 2 7 6 -84.82867 0.00001 + 98 Torsion 1 2 7 8 -90.40497 -0.00000 + 99 Torsion 1 3 5 4 5.57621 0.00002 + 100 Torsion 1 3 5 6 -42.41435 0.00001 + 101 Torsion 1 3 5 7 -84.82860 0.00001 + 102 Torsion 1 3 5 8 -90.40500 -0.00000 + 103 Torsion 1 3 7 2 -5.57617 -0.00002 + 104 Torsion 1 3 7 5 84.82858 -0.00001 + 105 Torsion 1 3 7 6 42.41429 -0.00001 + 106 Torsion 1 3 7 8 90.40497 0.00000 + 107 Torsion 1 4 5 3 -5.57621 -0.00002 + 108 Torsion 1 4 5 6 84.82852 -0.00001 + 109 Torsion 1 4 5 7 42.41427 -0.00001 + 110 Torsion 1 4 5 8 90.40500 0.00000 + 111 Torsion 1 4 6 2 5.57616 0.00002 + 112 Torsion 1 4 6 5 -84.82854 0.00001 + 113 Torsion 1 4 6 7 -42.41428 0.00001 + 114 Torsion 1 4 6 8 -90.40501 -0.00000 + 115 Torsion 1 5 3 7 84.82860 -0.00001 + 116 Torsion 1 5 4 6 -84.82852 0.00001 + 117 Torsion 1 5 6 2 -35.26444 0.00000 + 118 Torsion 1 5 6 4 58.48471 0.00001 + 119 Torsion 1 5 6 7 -70.52880 0.00000 + 120 Torsion 1 5 6 8 -129.01378 -0.00001 + 121 Torsion 1 5 7 2 35.26440 -0.00000 + 122 Torsion 1 5 7 3 -58.48472 -0.00001 + 123 Torsion 1 5 7 6 70.52879 -0.00000 + 124 Torsion 1 5 7 8 129.01367 0.00001 + 125 Torsion 1 5 8 6 42.41408 -0.00001 + 126 Torsion 1 5 8 7 -42.41417 0.00001 + 127 Torsion 1 6 2 7 -84.82868 0.00001 + 128 Torsion 1 6 4 5 84.82854 -0.00001 + 129 Torsion 1 6 5 3 35.26445 -0.00000 + 130 Torsion 1 6 5 4 -58.48471 -0.00001 + 131 Torsion 1 6 5 7 70.52880 -0.00000 + 132 Torsion 1 6 5 8 129.01378 0.00001 + 133 Torsion 1 6 7 2 58.48466 0.00001 + 134 Torsion 1 6 7 3 -35.26440 -0.00000 + 135 Torsion 1 6 7 5 -70.52878 -0.00000 + 136 Torsion 1 6 7 8 -129.01359 -0.00001 + 137 Torsion 1 6 8 5 -42.41408 0.00001 + 138 Torsion 1 6 8 7 42.41422 -0.00001 + 139 Torsion 1 7 2 6 84.82867 -0.00001 + 140 Torsion 1 7 3 5 -84.82858 0.00001 + 141 Torsion 1 7 5 3 58.48472 0.00001 + 142 Torsion 1 7 5 4 -35.26438 0.00000 + 143 Torsion 1 7 5 6 -70.52879 0.00000 + 144 Torsion 1 7 5 8 -129.01367 -0.00001 + 145 Torsion 1 7 6 2 -58.48466 -0.00001 + 146 Torsion 1 7 6 4 35.26439 0.00000 + 147 Torsion 1 7 6 5 70.52878 0.00000 + 148 Torsion 1 7 6 8 129.01359 0.00001 + 149 Torsion 1 7 8 5 42.41417 -0.00001 + 150 Torsion 1 7 8 6 -42.41423 0.00001 + 151 Torsion 2 1 3 5 90.40476 0.00000 + 152 Torsion 2 1 3 7 5.57617 0.00002 + 153 Torsion 2 1 4 5 -90.40466 -0.00000 + 154 Torsion 2 1 4 6 -5.57615 -0.00002 + 155 Torsion 2 1 5 3 -93.74900 -0.00001 + 156 Torsion 2 1 5 4 93.74916 0.00001 + 157 Torsion 2 1 5 6 35.26440 -0.00000 + 158 Torsion 2 1 5 7 -35.26434 0.00000 + 159 Torsion 2 1 5 8 0.00008 0.00000 + 160 Torsion 2 1 6 4 172.50191 -0.00002 + 161 Torsion 2 1 6 5 -129.01335 -0.00001 + 162 Torsion 2 1 6 7 -58.48459 -0.00001 + 163 Torsion 2 1 6 8 -93.74906 -0.00001 + 164 Torsion 2 1 7 3 -172.50189 0.00002 + 165 Torsion 2 1 7 5 129.01343 0.00001 + 166 Torsion 2 1 7 6 58.48462 0.00001 + 167 Torsion 2 1 7 8 93.74906 0.00001 + 168 Torsion 2 6 1 3 93.74894 0.00001 + 169 Torsion 2 6 1 4 -172.50191 0.00002 + 170 Torsion 2 6 1 5 129.01335 0.00001 + 171 Torsion 2 6 1 7 58.48459 0.00001 + 172 Torsion 2 6 4 5 90.40470 0.00000 + 173 Torsion 2 6 5 3 0.00000 -0.00000 + 174 Torsion 2 6 5 4 -93.74915 -0.00001 + 175 Torsion 2 6 5 7 35.26436 -0.00000 + 176 Torsion 2 6 5 8 93.74935 0.00001 + 177 Torsion 2 6 7 3 -93.74906 -0.00001 + 178 Torsion 2 6 7 5 -129.01343 -0.00001 + 179 Torsion 2 6 7 8 172.50175 -0.00002 + 180 Torsion 2 6 8 5 -90.40457 -0.00000 + 181 Torsion 2 6 8 7 -5.57628 -0.00002 + 182 Torsion 2 7 1 3 172.50189 -0.00002 + 183 Torsion 2 7 1 4 -93.74903 -0.00001 + 184 Torsion 2 7 1 5 -129.01343 -0.00001 + 185 Torsion 2 7 1 6 -58.48462 -0.00001 + 186 Torsion 2 7 3 5 -90.40476 -0.00000 + 187 Torsion 2 7 5 3 93.74912 0.00001 + 188 Torsion 2 7 5 4 0.00000 0.00000 + 189 Torsion 2 7 5 6 -35.26438 0.00000 + 190 Torsion 2 7 5 8 -93.74926 -0.00001 + 191 Torsion 2 7 6 4 93.74905 0.00001 + 192 Torsion 2 7 6 5 129.01343 0.00001 + 193 Torsion 2 7 6 8 -172.50175 0.00002 + 194 Torsion 2 7 8 5 90.40467 0.00000 + 195 Torsion 2 7 8 6 5.57628 0.00002 + 196 Torsion 3 1 2 6 -90.40484 -0.00000 + 197 Torsion 3 1 2 7 -5.57617 -0.00002 + 198 Torsion 3 1 4 5 5.57621 0.00002 + 199 Torsion 3 1 4 6 90.40471 0.00000 + 200 Torsion 3 1 5 4 -172.50184 0.00002 + 201 Torsion 3 1 5 6 129.01339 0.00001 + 202 Torsion 3 1 5 7 58.48465 0.00001 + 203 Torsion 3 1 5 8 93.74908 0.00001 + 204 Torsion 3 1 6 4 -93.74915 -0.00001 + 205 Torsion 3 1 6 5 -35.26442 -0.00000 + 206 Torsion 3 1 6 7 35.26435 -0.00000 + 207 Torsion 3 1 6 8 -0.00012 -0.00000 + 208 Torsion 3 1 7 5 -58.48469 -0.00001 + 209 Torsion 3 1 7 6 -129.01349 -0.00001 + 210 Torsion 3 1 7 8 -93.74905 -0.00001 + 211 Torsion 3 5 1 4 172.50184 -0.00002 + 212 Torsion 3 5 1 6 -129.01339 -0.00001 + 213 Torsion 3 5 1 7 -58.48465 -0.00001 + 214 Torsion 3 5 4 6 -90.40474 -0.00000 + 215 Torsion 3 5 6 4 93.74916 0.00001 + 216 Torsion 3 5 6 7 -35.26435 0.00000 + 217 Torsion 3 5 6 8 -93.74933 -0.00001 + 218 Torsion 3 5 7 6 129.01351 0.00001 + 219 Torsion 3 5 7 8 -172.50161 0.00002 + 220 Torsion 3 5 8 6 90.40463 0.00000 + 221 Torsion 3 5 8 7 5.57638 0.00002 + 222 Torsion 3 7 1 4 93.74908 0.00001 + 223 Torsion 3 7 1 5 58.48469 0.00001 + 224 Torsion 3 7 1 6 129.01349 0.00001 + 225 Torsion 3 7 2 6 90.40485 0.00000 + 226 Torsion 3 7 5 4 -93.74910 -0.00001 + 227 Torsion 3 7 5 6 -129.01351 -0.00001 + 228 Torsion 3 7 5 8 172.50161 -0.00002 + 229 Torsion 3 7 6 4 0.00000 -0.00000 + 230 Torsion 3 7 6 5 35.26438 0.00000 + 231 Torsion 3 7 6 8 93.74919 0.00001 + 232 Torsion 3 7 8 5 -5.57638 -0.00002 + 233 Torsion 3 7 8 6 -90.40478 -0.00000 + 234 Torsion 4 1 2 6 5.57616 0.00002 + 235 Torsion 4 1 2 7 90.40484 0.00000 + 236 Torsion 4 1 3 5 -5.57621 -0.00002 + 237 Torsion 4 1 3 7 -90.40481 -0.00000 + 238 Torsion 4 1 5 6 -58.48476 -0.00001 + 239 Torsion 4 1 5 7 -129.01351 -0.00001 + 240 Torsion 4 1 5 8 -93.74908 -0.00001 + 241 Torsion 4 1 6 5 58.48474 0.00001 + 242 Torsion 4 1 6 7 129.01350 0.00001 + 243 Torsion 4 1 6 8 93.74903 0.00001 + 244 Torsion 4 1 7 5 35.26439 0.00000 + 245 Torsion 4 1 7 6 -35.26441 -0.00000 + 246 Torsion 4 1 7 8 0.00000 0.00000 + 247 Torsion 4 5 1 6 58.48476 0.00001 + 248 Torsion 4 5 1 7 129.01351 0.00001 + 249 Torsion 4 5 3 7 90.40481 0.00000 + 250 Torsion 4 5 6 7 -129.01351 -0.00001 + 251 Torsion 4 5 6 8 172.50151 -0.00002 + 252 Torsion 4 5 7 6 35.26440 -0.00000 + 253 Torsion 4 5 7 8 93.74929 0.00001 + 254 Torsion 4 5 8 6 -5.57647 -0.00002 + 255 Torsion 4 5 8 7 -90.40471 -0.00000 + 256 Torsion 4 6 1 5 -58.48474 -0.00001 + 257 Torsion 4 6 1 7 -129.01350 -0.00001 + 258 Torsion 4 6 2 7 -90.40484 -0.00000 + 259 Torsion 4 6 5 7 129.01351 0.00001 + 260 Torsion 4 6 5 8 -172.50151 0.00002 + 261 Torsion 4 6 7 5 -35.26439 -0.00000 + 262 Torsion 4 6 7 8 -93.74921 -0.00001 + 263 Torsion 4 6 8 5 5.57646 0.00002 + 264 Torsion 4 6 8 7 90.40476 0.00000 + 265 Torsion 5 1 2 6 -42.41437 0.00001 + 266 Torsion 5 1 2 7 42.41430 -0.00001 + 267 Torsion 5 1 3 7 -84.82860 0.00001 + 268 Torsion 5 1 4 6 84.82850 -0.00001 + 269 Torsion 5 1 6 7 70.52876 0.00000 + 270 Torsion 5 1 6 8 35.26429 -0.00000 + 271 Torsion 5 1 7 6 -70.52881 -0.00000 + 272 Torsion 5 1 7 8 -35.26437 -0.00000 + 273 Torsion 5 3 1 6 42.41434 -0.00001 + 274 Torsion 5 3 1 7 84.82860 -0.00001 + 275 Torsion 5 3 7 6 -42.41429 0.00001 + 276 Torsion 5 3 7 8 5.57639 0.00002 + 277 Torsion 5 4 1 6 -84.82850 0.00001 + 278 Torsion 5 4 1 7 -42.41425 0.00001 + 279 Torsion 5 4 6 7 42.41426 -0.00001 + 280 Torsion 5 4 6 8 -5.57647 -0.00002 + 281 Torsion 5 6 1 7 -70.52876 -0.00000 + 282 Torsion 5 6 2 7 -42.41431 0.00001 + 283 Torsion 5 6 7 8 -58.48482 -0.00001 + 284 Torsion 5 6 8 7 84.82830 -0.00001 + 285 Torsion 5 7 1 6 70.52881 0.00000 + 286 Torsion 5 7 2 6 42.41434 -0.00001 + 287 Torsion 5 7 6 8 58.48482 0.00001 + 288 Torsion 5 7 8 6 -84.82840 0.00001 + 289 Torsion 5 8 6 7 -84.82830 0.00001 + 290 Torsion 5 8 7 6 84.82840 -0.00001 + 291 Torsion 6 1 2 7 84.82867 -0.00001 + 292 Torsion 6 1 3 7 -42.41425 0.00001 + 293 Torsion 6 1 5 7 -70.52874 0.00000 + 294 Torsion 6 1 5 8 -35.26432 0.00000 + 295 Torsion 6 1 7 8 35.26444 0.00000 + 296 Torsion 6 2 1 7 -84.82867 0.00001 + 297 Torsion 6 2 7 8 -5.57630 -0.00002 + 298 Torsion 6 4 1 7 42.41425 -0.00001 + 299 Torsion 6 4 5 7 -42.41425 0.00001 + 300 Torsion 6 4 5 8 5.57647 0.00002 + 301 Torsion 6 5 1 7 70.52874 -0.00000 + 302 Torsion 6 5 3 7 42.41425 -0.00001 + 303 Torsion 6 5 7 8 58.48488 0.00001 + 304 Torsion 6 5 8 7 -84.82825 0.00001 + 305 Torsion 6 7 5 8 -58.48488 -0.00001 + 306 Torsion 6 8 5 7 84.82825 -0.00001 + 307 Torsion 7 1 5 8 35.26443 -0.00000 + 308 Torsion 7 1 6 8 -35.26447 -0.00000 + 309 Torsion 7 2 6 8 5.57630 0.00002 + 310 Torsion 7 3 5 8 -5.57640 -0.00002 + 311 Torsion 7 5 6 8 -58.48498 -0.00001 + 312 Torsion 7 6 5 8 58.48498 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -12253,9 +22602,9 @@ 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 -------------- @@ -12280,7 +22629,7 @@ 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. @@ -12292,962 +22641,1639 @@ 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: 289.3 - Time prior to 1st pass: 289.3 + 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.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000225589980 + Grid integrated density: 16.000226330647 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2538353108 -5.30D+01 1.62D-04 8.73D-06 292.5 - Grid integrated density: 16.000225886509 + d= 0,ls=0.0,diis 1 -30.2539862739 -5.30D+01 9.60D-05 3.18D-05 39.9 + Grid integrated density: 16.000226318137 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2538355071 -1.96D-07 8.96D-05 4.38D-06 295.7 - Grid integrated density: 16.000225480778 + d= 0,ls=0.0,diis 2 -30.2539940123 -7.74D-06 2.40D-04 1.22D-05 40.2 + Grid integrated density: 16.000225830989 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2538368331 -1.33D-06 4.64D-05 7.47D-07 298.8 - Grid integrated density: 16.000225597157 + d= 0,ls=0.0,diis 3 -30.2539915300 2.48D-06 1.10D-04 2.87D-06 40.5 + Grid integrated density: 16.000226054733 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2538371078 -2.75D-07 1.94D-05 8.16D-09 302.0 - Grid integrated density: 16.000225585303 + d= 0,ls=0.0,diis 4 -30.2539926869 -1.16D-06 2.89D-05 9.31D-08 40.8 + Grid integrated density: 16.000225996277 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2538371087 -9.05D-10 2.38D-05 3.98D-10 305.1 - Grid integrated density: 16.000225587308 + d= 0,ls=0.0,diis 5 -30.2539943028 -1.62D-06 2.52D-05 6.47D-09 41.1 + Grid integrated density: 16.000226001258 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2538371096 -8.18D-10 1.83D-05 9.36D-11 308.3 - Grid integrated density: 16.000225586677 + d= 0,ls=0.0,diis 6 -30.2539927000 1.60D-06 1.44D-05 2.91D-09 41.4 + Grid integrated density: 16.000226002193 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -30.2538371089 6.16D-10 8.26D-06 4.37D-11 311.4 + d= 0,ls=0.0,diis 7 -30.2539927022 -2.21D-09 7.69D-06 8.35D-10 41.7 - Total DFT energy = -30.253837108946 - One electron energy = -87.081649378027 - Coulomb energy = 40.495845140908 - Exchange-Corr. energy = -6.404602519344 - Nuclear repulsion energy = 22.736569647518 + Total DFT energy = -30.253992702246 + One electron energy = -86.997150995375 + Coulomb energy = 40.447243065366 + Exchange-Corr. energy = -6.402790858021 + Nuclear repulsion energy = 22.698706085783 - Numeric. integr. density = 16.000225586677 + Numeric. integr. density = 16.000226002193 - Total iterative time = 22.2s + Total iterative time = 2.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.614608D+00 - MO Center= 4.0D-06, -4.3D-06, -6.3D-05, r^2= 2.9D+00 + Vector 1 Occ=2.000000D+00 E=-1.615418D+00 + MO Center= -5.2D-06, 2.3D-04, 5.0D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.292334 1 Li s 60 0.292334 5 Li s - 89 0.292316 6 Li s 118 0.292313 7 Li s - 2 0.218791 1 Li s 61 0.218791 5 Li s - 90 0.218778 6 Li s 119 0.218777 7 Li s + 1 0.292302 1 Li s 60 0.292371 5 Li s + 89 0.292317 6 Li s 118 0.292388 7 Li s + 2 0.218734 1 Li s 61 0.218785 5 Li s + 90 0.218744 6 Li s 119 0.218796 7 Li s + 6 0.050737 1 Li s 65 0.050745 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.613716D+00 - MO Center= 2.8D-02, 2.8D-02, -9.6D-01, r^2= 2.0D+00 + Vector 2 Occ=2.000000D+00 E=-1.614544D+00 + MO Center= -1.8D-01, 9.5D-01, 1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.420628 5 Li s 1 0.408555 1 Li s - 61 -0.309146 5 Li s 2 0.300272 1 Li s + 118 0.450705 7 Li s 60 -0.370952 5 Li s + 119 0.331230 7 Li s 61 -0.272618 5 Li s + 131 0.134887 7 Li s 73 -0.110844 5 Li s + 127 0.052441 7 Li s 141 -0.044013 7 Li dxx + 146 -0.044008 7 Li dzz 144 -0.043664 7 Li dyy - Vector 3 Occ=2.000000D+00 E=-1.613716D+00 - MO Center= 1.4D-01, -2.0D-01, 1.5D-02, r^2= 2.9D+00 + Vector 3 Occ=2.000000D+00 E=-1.614544D+00 + MO Center= 3.7D-01, -8.8D-04, 3.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.343044 6 Li s 1 -0.299285 1 Li s - 60 -0.282351 5 Li s 90 0.252125 6 Li s - 118 0.238630 7 Li s 2 -0.219963 1 Li s - 61 -0.207517 5 Li s 119 0.175384 7 Li s + 60 0.343898 5 Li s 89 -0.345015 6 Li s + 61 0.252735 5 Li s 90 -0.253557 6 Li s + 1 -0.230416 1 Li s 118 0.231403 7 Li s + 2 -0.169336 1 Li s 119 0.170061 7 Li s + 73 0.102911 5 Li s 102 -0.103137 6 Li s - Vector 4 Occ=2.000000D+00 E=-1.613716D+00 - MO Center= -1.7D-01, 1.7D-01, 9.5D-01, r^2= 2.0D+00 + Vector 4 Occ=2.000000D+00 E=-1.614543D+00 + MO Center= -1.8D-01, -9.5D-01, -1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.448290 7 Li s 89 -0.374469 6 Li s - 119 0.329476 7 Li s 90 -0.275221 6 Li s + 1 0.451119 1 Li s 89 -0.370291 6 Li s + 2 0.331534 1 Li s 90 -0.272132 6 Li s + 14 0.134837 1 Li s 102 -0.110810 6 Li s + 10 0.052462 1 Li s 60 -0.045479 5 Li s + 24 -0.044056 1 Li dxx 29 -0.044045 1 Li dzz - Vector 5 Occ=2.000000D+00 E=-1.892307D-01 - MO Center= -1.0D-06, -9.6D-07, -1.9D-06, r^2= 3.8D+00 + Vector 5 Occ=2.000000D+00 E=-1.896068D-01 + MO Center= -5.7D-06, 4.8D-06, -2.5D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.158287 1 Li s 65 0.158287 5 Li s - 94 0.158307 6 Li s 123 0.158299 7 Li s + 6 0.160117 1 Li s 65 0.160122 5 Li s + 94 0.160122 6 Li s 123 0.160121 7 Li s + 32 0.122981 2 H s 42 0.122981 3 H s + 52 0.122978 4 H s 149 0.122973 8 H s + 31 0.120730 2 H s 41 0.120731 3 H s - Vector 6 Occ=2.000000D+00 E=-1.344764D-01 - MO Center= 7.2D-03, -6.9D-03, -9.4D-01, r^2= 4.1D+00 + Vector 6 Occ=2.000000D+00 E=-1.349537D-01 + MO Center= -1.1D-01, 9.2D-01, -1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.269468 4 H s 42 0.267454 3 H s - 127 -0.220531 7 Li s 98 0.218893 6 Li s - 51 -0.194663 4 H s 41 0.193207 3 H s + 98 0.310979 6 Li s 42 0.289489 3 H s + 10 -0.274653 1 Li s 149 -0.255849 8 H s + 41 0.204025 3 H s 148 -0.180329 8 H s + 102 0.135513 6 Li s 40 0.129989 3 H s + 94 -0.123175 6 Li s 14 -0.118466 1 Li s - Vector 7 Occ=2.000000D+00 E=-1.344764D-01 - MO Center= -3.1D-01, -3.0D-01, 5.3D-02, r^2= 4.8D+00 + Vector 7 Occ=2.000000D+00 E=-1.349535D-01 + MO Center= 2.3D-01, 5.2D-04, 4.2D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248277 2 H s 69 0.203601 5 Li s - 42 -0.184610 3 H s 52 -0.184278 4 H s - 31 0.179330 2 H s 98 -0.151372 6 Li s - 127 -0.151092 7 Li s + 10 0.233129 1 Li s 127 -0.232278 7 Li s + 52 -0.216270 4 H s 149 0.217131 8 H s + 69 -0.180679 5 Li s 98 0.179683 6 Li s + 32 -0.168197 2 H s 42 0.167315 3 H s + 51 -0.152423 4 H s 148 0.153034 8 H s - Vector 8 Occ=2.000000D+00 E=-1.344763D-01 - MO Center= 3.0D-01, 3.1D-01, 8.8D-01, r^2= 4.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.349533D-01 + MO Center= -1.3D-01, -9.3D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.305921 8 H s 10 0.250917 1 Li s - 148 0.220967 8 H s 32 -0.215671 2 H s - 69 -0.176888 5 Li s 31 -0.155781 2 H s + 69 0.311873 5 Li s 32 0.290433 2 H s + 127 -0.273694 7 Li s 52 -0.254850 4 H s + 31 0.204698 2 H s 51 -0.179622 4 H s + 73 0.135408 5 Li s 30 0.130418 2 H s + 65 -0.123607 5 Li s 131 -0.119447 7 Li s - Vector 9 Occ=0.000000D+00 E=-4.028106D-02 - MO Center= 1.4D-05, -3.7D-06, 1.4D-04, r^2= 2.9D+01 + Vector 9 Occ=0.000000D+00 E=-5.206685D-02 + MO Center= -3.6D-03, 3.5D-04, 5.8D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.195157 1 Li s 73 0.195668 5 Li s - 102 0.191954 6 Li s 131 0.192793 7 Li s - 6 0.162383 1 Li s 65 0.162384 5 Li s - 94 0.162444 6 Li s 123 0.162439 7 Li s + 130 -0.311024 7 Li pz 11 0.309320 1 Li px + 100 0.310782 6 Li py 128 0.310469 7 Li px + 12 0.308524 1 Li py 101 -0.309797 6 Li pz + 129 -0.309957 7 Li py 13 0.307789 1 Li pz + 70 -0.307602 5 Li px 99 -0.309102 6 Li px - Vector 10 Occ=0.000000D+00 E=-3.154396D-02 - MO Center= -2.3D-02, 2.3D-02, 1.8D+00, r^2= 2.8D+01 + Vector 10 Occ=0.000000D+00 E=-4.483164D-02 + MO Center= -9.1D-01, 9.0D-01, 1.8D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.175764 7 Li s 102 5.107992 6 Li s - 127 1.513041 7 Li s 98 -1.494147 6 Li s - 128 0.596394 7 Li px 129 -0.596172 7 Li py - 99 0.590977 6 Li px 100 -0.590758 6 Li py - 132 -0.491506 7 Li px 133 0.491178 7 Li py + 127 4.185346 7 Li s 131 -3.693974 7 Li s + 98 -2.512863 6 Li s 102 2.182563 6 Li s + 128 1.288208 7 Li px 129 -1.290136 7 Li py + 130 -1.139661 7 Li pz 99 0.892193 6 Li px + 100 -0.895785 6 Li py 10 -0.849666 1 Li s - Vector 11 Occ=0.000000D+00 E=-3.154274D-02 - MO Center= 1.2D+00, 1.1D+00, -5.3D-01, r^2= 2.8D+01 + Vector 11 Occ=0.000000D+00 E=-4.481976D-02 + MO Center= 1.6D+00, -1.5D-02, 2.4D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.861443 5 Li s 102 -3.087261 6 Li s - 131 -3.006969 7 Li s 69 -1.710718 5 Li s - 98 0.902463 6 Li s 127 0.878645 7 Li s - 72 -0.683119 5 Li pz 70 0.576895 5 Li px - 71 0.579498 5 Li py 76 0.566442 5 Li pz + 98 -3.374759 6 Li s 69 3.354623 5 Li s + 102 2.961333 6 Li s 73 -2.926586 5 Li s + 72 1.196618 5 Li pz 101 1.199693 6 Li pz + 10 1.152637 1 Li s 127 -1.130880 7 Li s + 14 -1.021934 1 Li s 100 -0.998060 6 Li py - Vector 12 Occ=0.000000D+00 E=-3.154268D-02 - MO Center= -1.1D+00, -1.2D+00, -1.2D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.481151D-02 + MO Center= -7.1D-01, -8.8D-01, -1.8D+00, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.307130 1 Li s 73 -2.335498 5 Li s - 102 -2.007271 6 Li s 131 -1.964306 7 Li s - 10 -1.838743 1 Li s 69 0.678291 5 Li s - 11 -0.663377 1 Li px 12 -0.661946 1 Li py - 13 -0.652009 1 Li pz 98 0.586891 6 Li s + 10 4.109366 1 Li s 14 -3.586902 1 Li s + 69 -2.647517 5 Li s 73 2.341016 5 Li s + 11 1.308069 1 Li px 12 1.239939 1 Li py + 98 -1.109304 6 Li s 13 1.102541 1 Li pz + 102 0.977107 6 Li s 70 0.961527 5 Li px - Vector 13 Occ=0.000000D+00 E=-1.307042D-02 - MO Center= 3.9D-04, 6.4D-05, -7.5D-06, r^2= 4.2D+01 + Vector 13 Occ=0.000000D+00 E=-2.312260D-02 + MO Center= 1.0D+00, 8.5D-01, 1.2D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.504043 1 Li px 16 -0.504273 1 Li py - 74 -0.504738 5 Li px 75 0.504350 5 Li py - 103 -0.505257 6 Li px 104 -0.504116 6 Li py - 132 0.504193 7 Li px 133 0.504842 7 Li py - 11 0.251426 1 Li px 12 -0.251427 1 Li py + 14 -1.679853 1 Li s 150 -1.600917 8 H s + 10 1.578723 1 Li s 33 0.712558 2 H s + 73 0.714149 5 Li s 69 -0.704656 5 Li s + 100 0.683845 6 Li py 128 0.670421 7 Li px + 72 0.656755 5 Li pz 131 0.648442 7 Li s - Vector 14 Occ=0.000000D+00 E=-1.306907D-02 - MO Center= 7.2D-05, -1.6D-05, 8.7D-03, r^2= 4.2D+01 + Vector 14 Occ=0.000000D+00 E=-2.311235D-02 + MO Center= -7.4D-01, -1.2D+00, 3.6D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.586856 6 Li pz 134 -0.586824 7 Li pz - 17 0.577799 1 Li pz 76 0.577862 5 Li pz - 15 -0.292341 1 Li px 16 -0.292650 1 Li py - 74 0.292293 5 Li px 75 0.292549 5 Li py - 101 -0.292026 6 Li pz 130 -0.292015 7 Li pz + 73 1.507442 5 Li s 33 1.449659 2 H s + 69 -1.430412 5 Li s 53 -0.956277 4 H s + 131 -0.958804 7 Li s 127 0.945918 7 Li s + 43 -0.665407 3 H s 98 0.660339 6 Li s + 13 -0.652900 1 Li pz 102 -0.655783 6 Li s - Vector 15 Occ=0.000000D+00 E=-1.250629D-02 - MO Center= 1.4D+00, 1.3D+00, 8.8D-01, r^2= 4.4D+01 + Vector 15 Occ=0.000000D+00 E=-2.311063D-02 + MO Center= -3.2D-01, 3.2D-01, -1.6D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.760569 1 Li s 131 -2.107228 7 Li s - 102 -1.992904 6 Li s 10 1.594934 1 Li s - 150 -0.757170 8 H s 127 -0.709587 7 Li s - 98 -0.671622 6 Li s 73 -0.660266 5 Li s - 76 0.625873 5 Li pz 104 0.538928 6 Li py + 102 1.450132 6 Li s 43 1.437258 3 H s + 98 -1.422182 6 Li s 53 -1.177829 4 H s + 127 1.170809 7 Li s 131 -1.128759 7 Li s + 12 -0.625147 1 Li py 70 0.625973 5 Li px + 105 -0.590801 6 Li pz 134 0.576309 7 Li pz - Vector 16 Occ=0.000000D+00 E=-1.250614D-02 - MO Center= -1.3D+00, -1.4D+00, 1.0D+00, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.214989D-02 + MO Center= 3.1D-03, -9.9D-03, -1.1D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.814647 5 Li s 131 -1.942242 7 Li s - 102 -1.828164 6 Li s 69 1.616308 5 Li s - 14 -1.044116 1 Li s 33 -0.767612 2 H s - 127 -0.655433 7 Li s 98 -0.616967 6 Li s - 17 0.609271 1 Li pz 103 -0.559069 6 Li px + 75 -0.547005 5 Li py 16 0.543414 1 Li py + 104 0.545621 6 Li py 133 -0.545224 7 Li py + 12 0.354000 1 Li py 71 -0.354156 5 Li py + 100 0.353336 6 Li py 129 -0.351421 7 Li py + 17 -0.279320 1 Li pz 15 -0.273872 1 Li px - Vector 17 Occ=0.000000D+00 E=-1.250479D-02 - MO Center= -5.6D-02, 5.5D-02, -1.9D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-2.214507D-02 + MO Center= 1.8D-02, 5.9D-04, 1.8D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.922597 6 Li s 131 -3.811308 7 Li s - 98 1.341106 6 Li s 127 -1.303139 7 Li s - 43 -0.640008 3 H s 53 0.621928 4 H s - 16 0.560067 1 Li py 74 -0.559842 5 Li px - 15 -0.551051 1 Li px 75 0.551478 5 Li py + 15 0.474769 1 Li px 76 -0.475201 5 Li pz + 103 -0.472874 6 Li px 105 0.473662 6 Li pz + 134 0.472822 7 Li pz 74 -0.470376 5 Li px + 132 0.471626 7 Li px 17 -0.467180 1 Li pz + 70 -0.308487 5 Li px 101 0.308045 6 Li pz - Vector 18 Occ=0.000000D+00 E= 4.578982D-04 - MO Center= 3.7D-05, -2.3D-05, 1.4D-03, r^2= 5.9D+01 + Vector 18 Occ=0.000000D+00 E=-4.962665D-03 + MO Center= -4.8D-04, -1.1D-03, -1.0D-04, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.513923 6 Li s 131 0.511209 7 Li s - 14 0.490101 1 Li s 73 0.492010 5 Li s - 33 -0.425825 2 H s 43 -0.425724 3 H s - 53 -0.425716 4 H s 150 -0.425828 8 H s - 11 0.358881 1 Li px 12 0.358918 1 Li py + 33 1.824896 2 H s 43 1.825004 3 H s + 53 1.825112 4 H s 150 1.825515 8 H s + 12 -1.016912 1 Li py 13 -1.017023 1 Li pz + 99 1.017146 6 Li px 100 -1.017876 6 Li py + 101 1.019631 6 Li pz 128 -1.017250 7 Li px - Vector 19 Occ=0.000000D+00 E= 7.291029D-03 - MO Center= -9.0D-03, -1.8D-02, 3.5D+00, r^2= 6.7D+01 + Vector 19 Occ=0.000000D+00 E=-2.268645D-03 + MO Center= -2.4D-01, 4.2D-01, -2.3D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.628389 6 Li s 131 -30.593606 7 Li s - 104 4.469473 6 Li py 132 -4.454710 7 Li px - 103 -4.402394 6 Li px 133 4.409781 7 Li py - 105 -2.860829 6 Li pz 134 2.854830 7 Li pz - 75 0.908325 5 Li py 74 -0.882738 5 Li px + 75 4.077807 5 Li py 133 -3.934086 7 Li py + 132 -3.300644 7 Li px 15 3.172337 1 Li px + 17 -3.074131 1 Li pz 76 2.928801 5 Li pz + 71 1.546175 5 Li py 129 -1.513861 7 Li py + 102 1.295864 6 Li s 128 -1.253057 7 Li px - Vector 20 Occ=0.000000D+00 E= 7.298847D-03 - MO Center= 5.1D-01, 5.2D-01, -4.7D-02, r^2= 7.9D+01 + Vector 20 Occ=0.000000D+00 E=-2.265770D-03 + MO Center= -1.8D-01, -3.9D-01, 2.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.724922 5 Li s 102 -21.519132 6 Li s - 131 -21.584958 7 Li s 14 18.380334 1 Li s - 76 4.109829 5 Li pz 105 3.734983 6 Li pz - 134 3.728368 7 Li pz 17 3.358381 1 Li pz - 74 -2.680018 5 Li px 75 -2.686642 5 Li py + 16 4.005284 1 Li py 104 -3.832899 6 Li py + 105 -3.581173 6 Li pz 134 3.415557 7 Li pz + 132 2.687290 7 Li px 15 -2.589778 1 Li px + 12 1.521011 1 Li py 100 -1.480210 6 Li py + 73 -1.353966 5 Li s 101 -1.352793 6 Li pz - Vector 21 Occ=0.000000D+00 E= 7.300511D-03 - MO Center= -5.3D-01, -5.2D-01, -3.7D+00, r^2= 6.5D+01 + Vector 21 Occ=0.000000D+00 E=-2.258184D-03 + MO Center= 4.3D-01, -3.0D-02, -5.6D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.742649 1 Li s 73 -28.247866 5 Li s - 15 4.363398 1 Li px 16 4.333767 1 Li py - 74 3.871289 5 Li px 75 3.881241 5 Li py - 17 3.845591 1 Li pz 76 -3.066589 5 Li pz - 102 -2.339589 6 Li s 131 -2.154805 7 Li s + 74 4.195403 5 Li px 103 -4.164568 6 Li px + 17 -2.810867 1 Li pz 76 2.782187 5 Li pz + 134 -2.444365 7 Li pz 105 2.418374 6 Li pz + 16 1.749167 1 Li py 104 -1.737939 6 Li py + 70 1.598943 5 Li px 99 -1.591313 6 Li px - Vector 22 Occ=0.000000D+00 E= 7.610938D-03 - MO Center= 4.1D-02, 3.6D-02, 6.8D-01, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E= 2.853532D-03 + MO Center= 1.3D-02, -1.0D-02, 9.0D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.754425 6 Li pz 134 -5.760403 7 Li pz - 74 3.137672 5 Li px 75 -3.103593 5 Li py - 103 -2.904714 6 Li px 133 2.868833 7 Li py - 15 2.575898 1 Li px 16 -2.549825 1 Li py - 132 -2.342870 7 Li px 104 2.315084 6 Li py + 33 2.506466 2 H s 43 2.504242 3 H s + 53 2.506520 4 H s 150 2.506346 8 H s + 103 1.165203 6 Li px 104 -1.164974 6 Li py + 105 1.157015 6 Li pz 16 -1.131377 1 Li py + 74 1.136432 5 Li px 134 1.131897 7 Li pz - Vector 23 Occ=0.000000D+00 E= 7.612670D-03 - MO Center= -9.1D-03, -3.8D-02, 5.7D-03, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E= 4.734017D-03 + MO Center= -1.4D+00, -1.8D+00, -2.9D+00, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -4.213392 1 Li py 104 4.162728 6 Li py - 15 4.130041 1 Li px 132 -4.100560 7 Li px - 103 3.838328 6 Li px 74 -3.808388 5 Li px - 133 -3.776537 7 Li py 75 3.725362 5 Li py - 100 0.777915 6 Li py 12 -0.769138 1 Li py + 14 24.335279 1 Li s 73 -13.929916 5 Li s + 102 -7.417407 6 Li s 15 3.508859 1 Li px + 16 3.354838 1 Li py 17 3.146412 1 Li pz + 131 -2.987163 7 Li s 74 2.306794 5 Li px + 75 2.163985 5 Li py 103 1.556914 6 Li px - Vector 24 Occ=0.000000D+00 E= 7.613327D-03 - MO Center= -2.7D-03, 1.6D-02, -3.5D-01, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E= 4.736108D-03 + MO Center= 3.3D+00, -6.2D-01, 4.8D-01, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.525646 1 Li pz 76 -5.512006 5 Li pz - 75 -3.003795 5 Li py 15 -2.967034 1 Li px - 16 -2.898044 1 Li py 74 -2.879851 5 Li px - 133 2.850721 7 Li py 132 2.820134 7 Li px - 103 2.732833 6 Li px 104 2.745079 6 Li py + 102 21.954328 6 Li s 73 -18.557085 5 Li s + 14 -3.956964 1 Li s 105 -3.261058 6 Li pz + 104 3.132844 6 Li py 76 -2.893413 5 Li pz + 75 2.723073 5 Li py 103 -2.643132 6 Li px + 74 2.031065 5 Li px 17 -1.187487 1 Li pz - Vector 25 Occ=0.000000D+00 E= 1.212657D-02 - MO Center= -1.0D-03, -5.6D-04, -1.2D-02, r^2= 6.8D+01 + Vector 25 Occ=0.000000D+00 E= 4.740572D-03 + MO Center= -1.9D+00, 2.4D+00, 2.4D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.831613 2 H s 43 1.832717 3 H s - 53 1.832693 4 H s 150 1.831523 8 H s - 17 -1.316602 1 Li pz 76 -1.311821 5 Li pz - 15 -1.298827 1 Li px 16 -1.298132 1 Li py - 74 1.289783 5 Li px 75 1.290603 5 Li py + 131 24.475364 7 Li s 102 -9.668048 6 Li s + 73 -9.495283 5 Li s 14 -5.311175 1 Li s + 132 3.468490 7 Li px 133 -3.335898 7 Li py + 134 -3.328612 7 Li pz 103 1.748411 6 Li px + 74 1.727143 5 Li px 104 -1.607048 6 Li py - Vector 26 Occ=0.000000D+00 E= 1.863319D-02 - MO Center= 6.2D-04, 2.2D-04, -2.8D-04, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.370281D-02 + MO Center= 4.9D-02, 1.7D+00, 5.3D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.807938 5 Li px 103 -0.809390 6 Li px - 16 -0.803694 1 Li py 133 0.806841 7 Li py - 75 0.802634 5 Li py 15 0.798143 1 Li px - 104 -0.797458 6 Li py 132 0.795870 7 Li px - 11 -0.425717 1 Li px 12 0.424703 1 Li py + 14 93.433290 1 Li s 102 -90.661613 6 Li s + 15 10.706283 1 Li px 17 10.641342 1 Li pz + 103 10.514995 6 Li px 105 10.440309 6 Li pz + 10 7.406824 1 Li s 98 -7.208084 6 Li s + 16 6.677745 1 Li py 104 -6.234269 6 Li py - Vector 27 Occ=0.000000D+00 E= 1.863719D-02 - MO Center= -8.1D-05, -5.7D-05, 8.2D-03, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E= 1.373196D-02 + MO Center= -1.1D+00, -4.4D-01, 1.0D+00, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.986059 6 Li pz 134 0.985714 7 Li pz - 17 -0.867405 1 Li pz 76 -0.869378 5 Li pz - 13 0.497873 1 Li pz 72 0.497398 5 Li pz - 15 0.491068 1 Li px 16 0.491178 1 Li py - 74 -0.487638 5 Li px 75 -0.488147 5 Li py + 73 102.561028 5 Li s 102 -58.213336 6 Li s + 14 -53.805132 1 Li s 75 -12.205360 5 Li py + 131 9.458549 7 Li s 76 9.375565 5 Li pz + 74 -9.178120 5 Li px 104 -9.096215 6 Li py + 16 -8.783992 1 Li py 69 8.120809 5 Li s - Vector 28 Occ=0.000000D+00 E= 1.929944D-02 - MO Center= 3.1D-01, 3.2D-01, 1.4D+00, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E= 1.386282D-02 + MO Center= 1.1D+00, -1.3D+00, -1.1D+00, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 104.370824 1 Li s 73 -83.512758 5 Li s - 15 11.580598 1 Li px 16 11.573019 1 Li py - 102 -10.527923 6 Li s 131 -10.331324 7 Li s - 74 10.100310 5 Li px 75 10.091234 5 Li py - 17 8.328362 1 Li pz 76 -5.004021 5 Li pz + 131 111.450119 7 Li s 73 -45.997525 5 Li s + 102 -33.097616 6 Li s 14 -32.354077 1 Li s + 132 11.350563 7 Li px 134 -11.319509 7 Li pz + 133 -10.740409 7 Li py 127 8.749521 7 Li s + 74 6.769280 5 Li px 76 -6.729279 5 Li pz - Vector 29 Occ=0.000000D+00 E= 1.931226D-02 - MO Center= -3.4D-01, -2.9D-01, 3.9D-02, r^2= 8.2D+01 + Vector 29 Occ=0.000000D+00 E= 1.694175D-02 + MO Center= 2.0D-03, -3.2D-04, 3.2D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 81.102146 5 Li s 102 -67.347688 6 Li s - 131 -65.392047 7 Li s 14 51.633300 1 Li s - 76 11.624093 5 Li pz 105 10.645903 6 Li pz - 134 10.507152 7 Li pz 17 9.535399 1 Li pz - 75 -6.457503 5 Li py 74 -6.371635 5 Li px + 16 0.934497 1 Li py 104 0.929781 6 Li py + 133 -0.932287 7 Li py 75 -0.924566 5 Li py + 71 0.513162 5 Li py 100 -0.513764 6 Li py + 12 -0.509097 1 Li py 129 0.511487 7 Li py + 105 0.478213 6 Li pz 76 -0.473178 5 Li pz - Vector 30 Occ=0.000000D+00 E= 1.933403D-02 - MO Center= 1.9D-02, -2.3D-02, -1.5D+00, r^2= 8.0D+01 + Vector 30 Occ=0.000000D+00 E= 1.694300D-02 + MO Center= 3.0D-04, 2.5D-04, -2.2D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -95.503398 7 Li s 102 94.127138 6 Li s - 132 -10.967840 7 Li px 133 10.965354 7 Li py - 103 -10.872636 6 Li px 104 10.864922 6 Li py - 134 6.867909 7 Li pz 105 -6.648679 6 Li pz - 16 4.240239 1 Li py 74 -4.248261 5 Li px + 17 -0.816219 1 Li pz 74 -0.819626 5 Li px + 103 -0.809873 6 Li px 132 0.812866 7 Li px + 105 0.800499 6 Li pz 15 0.794463 1 Li px + 76 -0.798051 5 Li pz 134 0.793195 7 Li pz + 11 -0.450024 1 Li px 72 0.444669 5 Li pz - Vector 31 Occ=0.000000D+00 E= 3.791771D-02 - MO Center= -1.1D-01, -1.0D-01, -7.5D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.130482D-02 + MO Center= 3.0D-02, -8.1D-02, 1.1D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 91.240648 1 Li s 73 -78.704360 5 Li s - 15 10.906746 1 Li px 16 10.902975 1 Li py - 10 10.386785 1 Li s 74 9.789632 5 Li px - 75 9.790448 5 Li py 69 -8.965815 5 Li s - 17 8.557270 1 Li pz 76 -6.616043 5 Li pz + 102 88.401006 6 Li s 14 -71.120628 1 Li s + 98 17.800112 6 Li s 10 -14.247514 1 Li s + 73 -13.622308 5 Li s 105 -10.655722 6 Li pz + 103 -10.255725 6 Li px 17 -9.174920 1 Li pz + 15 -8.661900 1 Li px 104 8.371372 6 Li py - Vector 32 Occ=0.000000D+00 E= 3.794762D-02 - MO Center= 1.1D-01, 1.0D-01, -5.6D-03, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.135026D-02 + MO Center= 4.6D-02, 2.6D-02, -2.3D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 69.035856 5 Li s 102 -60.634170 6 Li s - 131 -59.691204 7 Li s 14 51.289033 1 Li s - 76 10.111724 5 Li pz 105 9.362075 6 Li pz - 134 9.277399 7 Li pz 17 8.524194 1 Li pz - 69 7.837780 5 Li s 98 -6.887118 6 Li s + 73 86.810433 5 Li s 14 -63.476829 1 Li s + 102 -36.978002 6 Li s 69 17.494243 5 Li s + 131 13.641915 7 Li s 10 -12.687120 1 Li s + 75 -11.053032 5 Li py 74 -9.337237 5 Li px + 16 -9.017916 1 Li py 76 8.365729 5 Li pz - Vector 33 Occ=0.000000D+00 E= 3.799019D-02 - MO Center= -8.1D-03, 4.0D-03, 7.3D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.148457D-02 + MO Center= -8.2D-02, 9.1D-02, 6.5D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -85.983298 7 Li s 102 85.327557 6 Li s - 132 -10.489720 7 Li px 133 10.481732 7 Li py - 103 -10.425072 6 Li px 104 10.429366 6 Li py - 127 -9.752384 7 Li s 98 9.680163 6 Li s - 134 7.640337 7 Li pz 105 -7.538604 6 Li pz + 131 98.651815 7 Li s 73 -46.135304 5 Li s + 14 -27.425503 1 Li s 102 -25.090658 6 Li s + 127 19.894086 7 Li s 132 11.112846 7 Li px + 134 -11.102461 7 Li pz 133 -10.427656 7 Li py + 69 -9.217947 5 Li s 74 6.438865 5 Li px - Vector 34 Occ=0.000000D+00 E= 4.224152D-02 - MO Center= 1.7D-02, 1.6D-02, 5.0D-01, r^2= 6.1D+01 + Vector 34 Occ=0.000000D+00 E= 3.277808D-02 + MO Center= -1.3D-02, 1.3D-02, 1.9D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.613755 6 Li pz 134 -6.616580 7 Li pz - 74 3.422119 5 Li px 75 -3.411184 5 Li py - 103 -3.333721 6 Li px 133 3.322947 7 Li py - 15 3.192099 1 Li px 16 -3.184919 1 Li py - 104 3.096301 6 Li py 132 -3.104086 7 Li px + 33 3.270547 2 H s 43 3.260021 3 H s + 53 3.242554 4 H s 150 3.253668 8 H s + 127 -3.054262 7 Li s 69 -3.017471 5 Li s + 98 -2.959038 6 Li s 10 -2.848116 1 Li s + 129 1.394723 7 Li py 130 1.383597 7 Li pz - Vector 35 Occ=0.000000D+00 E= 4.224418D-02 - MO Center= 3.4D-03, -3.3D-02, -2.9D-05, r^2= 6.1D+01 + Vector 35 Occ=0.000000D+00 E= 3.328616D-02 + MO Center= -1.7D+00, 8.3D-01, 7.9D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -4.812890 1 Li py 104 4.791047 6 Li py - 15 4.638647 1 Li px 74 -4.645206 5 Li px - 103 4.653203 6 Li px 132 -4.629944 7 Li px - 75 4.470271 5 Li py 133 -4.492506 7 Li py - 12 2.202269 1 Li py 100 -2.198907 6 Li py + 131 42.559361 7 Li s 14 -25.179803 1 Li s + 127 -16.250478 7 Li s 10 10.328266 1 Li s + 73 -9.393214 5 Li s 102 -7.983530 6 Li s + 134 -5.278004 7 Li pz 133 -5.237897 7 Li py + 132 4.664764 7 Li px 129 3.728537 7 Li py - Vector 36 Occ=0.000000D+00 E= 4.224515D-02 - MO Center= -1.7D-02, 1.8D-02, -4.7D-01, r^2= 6.1D+01 + Vector 36 Occ=0.000000D+00 E= 3.329564D-02 + MO Center= -1.8D-01, -9.8D-01, -6.5D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.522588 1 Li pz 76 -6.515291 5 Li pz - 15 -3.459754 1 Li px 75 -3.469005 5 Li py - 132 3.376113 7 Li px 133 3.385678 7 Li py - 16 -3.233030 1 Li py 74 -3.231736 5 Li px - 103 3.148611 6 Li px 104 3.149194 6 Li py + 14 35.368678 1 Li s 102 -26.054751 6 Li s + 73 -21.183175 5 Li s 10 -13.715774 1 Li s + 131 11.869906 7 Li s 98 10.260947 6 Li s + 69 8.619680 5 Li s 127 -5.165192 7 Li s + 15 5.020402 1 Li px 103 4.170160 6 Li px - Vector 37 Occ=0.000000D+00 E= 4.304975D-02 - MO Center= 5.1D-03, -1.8D-03, 1.4D-02, r^2= 4.3D+01 + Vector 37 Occ=0.000000D+00 E= 3.330374D-02 + MO Center= 1.9D+00, 1.5D-01, -1.5D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.542921 2 H s 43 3.529800 3 H s - 53 3.535838 4 H s 150 3.545734 8 H s - 98 -2.991256 6 Li s 127 -2.956189 7 Li s - 69 -2.897375 5 Li s 10 -2.873626 1 Li s - 99 1.587765 6 Li px 100 -1.585801 6 Li py + 73 36.945002 5 Li s 102 -33.847776 6 Li s + 69 -14.481678 5 Li s 98 13.538437 6 Li s + 75 -4.882853 5 Li py 76 4.689996 5 Li pz + 104 -4.509317 6 Li py 105 4.480272 6 Li pz + 74 -3.634449 5 Li px 71 3.395240 5 Li py - Vector 38 Occ=0.000000D+00 E= 4.328490D-02 - MO Center= 1.0D-01, -1.0D-01, 1.0D+00, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.564035D-02 + MO Center= -4.4D-01, 1.7D-01, -7.0D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 19.923114 6 Li s 127 -17.899879 7 Li s - 99 -4.796767 6 Li px 100 4.811630 6 Li py - 128 -4.413861 7 Li px 129 4.418913 7 Li py - 102 4.239550 6 Li s 101 -3.934978 6 Li pz - 131 -3.825104 7 Li s 130 3.341289 7 Li pz + 15 7.419550 1 Li px 132 -7.072099 7 Li px + 133 -5.365004 7 Li py 75 5.267320 5 Li py + 76 3.812924 5 Li pz 17 -3.686859 1 Li pz + 16 -3.337151 1 Li py 104 3.230205 6 Li py + 128 2.848652 7 Li px 11 -2.729046 1 Li px - Vector 39 Occ=0.000000D+00 E= 4.329058D-02 - MO Center= 2.0D-01, 4.1D-01, -5.6D-02, r^2= 3.4D+01 + Vector 39 Occ=0.000000D+00 E= 3.564658D-02 + MO Center= -8.5D-03, -2.7D-01, -8.0D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 17.226143 5 Li s 127 -14.465998 7 Li s - 98 -11.613444 6 Li s 10 8.884282 1 Li s - 72 4.654883 5 Li pz 130 4.111830 7 Li pz - 73 3.684665 5 Li s 70 -3.604338 5 Li px - 101 3.564314 6 Li pz 71 -3.460416 5 Li py + 104 -6.663342 6 Li py 16 6.226938 1 Li py + 76 5.665223 5 Li pz 17 -5.193188 1 Li pz + 134 5.179077 7 Li pz 105 -4.708809 6 Li pz + 133 -4.052674 7 Li py 75 3.614614 5 Li py + 73 3.182440 5 Li s 102 -2.641591 6 Li s - Vector 40 Occ=0.000000D+00 E= 4.329325D-02 - MO Center= -3.1D-01, -3.1D-01, -9.6D-01, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.564965D-02 + MO Center= 4.4D-01, 7.6D-02, 1.1D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 21.452744 1 Li s 69 -15.550780 5 Li s - 11 5.058692 1 Li px 12 5.078394 1 Li py - 14 4.564337 1 Li s 13 4.452798 1 Li pz - 71 3.941368 5 Li py 70 3.916110 5 Li px - 73 -3.298211 5 Li s 150 3.229817 8 H s + 103 -7.290303 6 Li px 74 7.232812 5 Li px + 105 5.132575 6 Li pz 134 -5.137936 7 Li pz + 17 -3.688166 1 Li pz 76 3.681023 5 Li pz + 133 3.601626 7 Li py 75 -3.524944 5 Li py + 70 -2.789007 5 Li px 99 2.769131 6 Li px - Vector 41 Occ=0.000000D+00 E= 7.376310D-02 - MO Center= -1.6D-05, -3.5D-06, -4.4D-05, r^2= 2.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.730019D-02 + MO Center= -2.2D-04, -7.1D-04, -7.8D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.803973 1 Li px 12 -0.803181 1 Li py - 70 -0.803984 5 Li px 71 0.803171 5 Li py - 99 -0.803942 6 Li px 100 -0.803196 6 Li py - 128 0.803918 7 Li px 129 0.803221 7 Li py - 15 -0.551548 1 Li px 16 0.551248 1 Li py + 12 0.901741 1 Li py 71 -0.900432 5 Li py + 100 0.899295 6 Li py 129 -0.899209 7 Li py + 75 0.666134 5 Li py 16 -0.661750 1 Li py + 133 0.663397 7 Li py 104 -0.653607 6 Li py + 8 -0.600032 1 Li py 67 0.599224 5 Li py - Vector 42 Occ=0.000000D+00 E= 7.376498D-02 - MO Center= -1.2D-05, -1.2D-05, -2.2D-04, r^2= 2.8D+01 + Vector 42 Occ=0.000000D+00 E= 6.730383D-02 + MO Center= -6.0D-04, -2.0D-04, -1.8D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.928073 1 Li pz 72 0.928067 5 Li pz - 101 -0.928038 6 Li pz 130 -0.928032 7 Li pz - 17 -0.636608 1 Li pz 76 -0.636629 5 Li pz - 105 0.636741 6 Li pz 134 0.636734 7 Li pz - 9 -0.596149 1 Li pz 68 -0.596165 5 Li pz + 11 0.783106 1 Li px 128 0.781921 7 Li px + 13 -0.777689 1 Li pz 70 -0.781328 5 Li px + 99 -0.781554 6 Li px 72 -0.777596 5 Li pz + 101 0.778462 6 Li pz 130 0.778563 7 Li pz + 74 0.578122 5 Li px 17 0.575159 1 Li pz - Vector 43 Occ=0.000000D+00 E= 8.650840D-02 - MO Center= -1.7D-02, -1.7D-02, -9.2D-02, r^2= 3.0D+01 + Vector 43 Occ=0.000000D+00 E= 7.922984D-02 + MO Center= -2.0D-01, 1.6D-01, -1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 61.564721 1 Li s 73 -51.129661 5 Li s - 15 6.770082 1 Li px 16 6.774522 1 Li py - 74 6.006176 5 Li px 75 6.010059 5 Li py - 150 -5.584529 8 H s 131 -5.268363 7 Li s - 102 -5.166443 6 Li s 17 4.922752 1 Li pz + 102 66.060917 6 Li s 73 -29.344886 5 Li s + 14 -19.237141 1 Li s 131 -17.479220 7 Li s + 105 -6.805516 6 Li pz 43 -6.720020 3 H s + 104 6.749016 6 Li py 103 -6.332862 6 Li px + 76 -4.130981 5 Li pz 75 4.036882 5 Li py - Vector 44 Occ=0.000000D+00 E= 8.652653D-02 - MO Center= 1.6D-02, 1.8D-02, -1.1D-03, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 7.925517D-02 + MO Center= 3.8D-02, 3.8D-02, 2.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 47.312741 5 Li s 131 -40.539195 7 Li s - 102 -39.322928 6 Li s 14 32.550718 1 Li s - 76 6.671080 5 Li pz 134 6.175179 7 Li pz - 105 6.085868 6 Li pz 17 5.591534 1 Li pz - 33 -4.284838 2 H s 74 -3.786176 5 Li px + 14 58.596613 1 Li s 73 -49.384778 5 Li s + 15 6.536620 1 Li px 16 6.432575 1 Li py + 150 -5.898725 8 H s 74 5.851720 5 Li px + 75 5.761827 5 Li py 102 -5.730552 6 Li s + 33 5.026363 2 H s 17 4.676222 1 Li pz - Vector 45 Occ=0.000000D+00 E= 8.655715D-02 - MO Center= 1.4D-03, -1.6D-03, 9.5D-02, r^2= 3.0D+01 + Vector 45 Occ=0.000000D+00 E= 7.926842D-02 + MO Center= 1.6D-01, -1.9D-01, -9.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 57.508060 6 Li s 131 -56.629789 7 Li s - 103 -6.500827 6 Li px 104 6.502243 6 Li py - 132 -6.435750 7 Li px 133 6.438765 7 Li py - 43 -5.187803 3 H s 53 5.109998 4 H s - 105 -4.250966 6 Li pz 134 4.116154 7 Li pz + 131 64.429463 7 Li s 73 -33.808012 5 Li s + 14 -25.187663 1 Li s 134 -7.120613 7 Li pz + 53 -6.467867 4 H s 132 6.315946 7 Li px + 133 -5.968738 7 Li py 102 -5.433588 6 Li s + 76 -4.871607 5 Li pz 17 -4.231678 1 Li pz - Vector 46 Occ=0.000000D+00 E= 9.193241D-02 - MO Center= -2.4D-04, -7.4D-05, -1.4D-03, r^2= 2.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.301988D-02 + MO Center= 8.5D-03, -2.1D-03, 8.7D-04, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 12.807752 2 H s 43 12.811865 3 H s - 53 12.811230 4 H s 150 12.806610 8 H s - 10 -9.544243 1 Li s 69 -9.545408 5 Li s - 98 -9.541150 6 Li s 127 -9.539873 7 Li s - 11 -2.798652 1 Li px 12 -2.798833 1 Li py + 33 13.222268 2 H s 43 13.214022 3 H s + 53 13.244142 4 H s 150 13.240049 8 H s + 10 -10.322688 1 Li s 69 -10.324729 5 Li s + 98 -10.323269 6 Li s 127 -10.331112 7 Li s + 11 -2.832433 1 Li px 12 -2.824615 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.020095D-01 - MO Center= -5.1D-04, -5.3D-04, -2.2D-03, r^2= 2.9D+01 + Vector 47 Occ=0.000000D+00 E= 9.459267D-02 + MO Center= -2.7D-02, -3.9D-02, -2.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.860227 1 Li s 73 -33.451334 5 Li s - 10 -19.790059 1 Li s 69 19.007645 5 Li s - 15 4.022998 1 Li px 16 4.007508 1 Li py - 74 3.920423 5 Li px 75 3.905004 5 Li py - 11 -3.415085 1 Li px 12 -3.396061 1 Li py + 14 50.939676 1 Li s 102 -24.656854 6 Li s + 10 -21.972203 1 Li s 73 -13.144612 5 Li s + 131 -13.138639 7 Li s 98 10.657898 6 Li s + 69 5.766028 5 Li s 127 5.554319 7 Li s + 15 5.372924 1 Li px 17 5.367971 1 Li pz - Vector 48 Occ=0.000000D+00 E= 1.020149D-01 - MO Center= -1.2D-03, 1.8D-03, -6.3D-03, r^2= 2.9D+01 + Vector 48 Occ=0.000000D+00 E= 9.461185D-02 + MO Center= 3.0D-02, -8.9D-03, 2.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.997909 6 Li s 73 -23.706352 5 Li s - 14 -21.713941 1 Li s 98 -19.390031 6 Li s - 69 13.503291 5 Li s 10 12.393187 1 Li s - 131 11.418667 7 Li s 127 -6.478219 7 Li s - 105 -4.440713 6 Li pz 101 3.971371 6 Li pz + 102 45.332973 6 Li s 73 -28.480774 5 Li s + 131 -24.924758 7 Li s 98 -19.522167 6 Li s + 69 12.288170 5 Li s 127 10.762419 7 Li s + 14 8.072323 1 Li s 104 5.620233 6 Li py + 75 4.370894 5 Li py 105 -4.216793 6 Li pz - Vector 49 Occ=0.000000D+00 E= 1.020217D-01 - MO Center= 1.2D-03, -1.2D-03, -1.4D-03, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 9.462024D-02 + MO Center= -1.6D-03, 4.7D-02, 2.0D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 40.053619 7 Li s 102 -24.023348 6 Li s - 127 -22.878515 7 Li s 98 13.755795 6 Li s - 73 -8.177715 5 Li s 14 -7.853677 1 Li s - 69 4.651716 5 Li s 10 4.477747 1 Li s - 132 4.305468 7 Li px 133 -4.291517 7 Li py + 131 -43.169952 7 Li s 73 40.927230 5 Li s + 127 18.675554 7 Li s 69 -17.641907 5 Li s + 132 -5.008064 7 Li px 134 4.944799 7 Li pz + 74 -4.842370 5 Li px 76 4.779452 5 Li pz + 133 3.287440 7 Li py 128 3.057049 7 Li px - Vector 50 Occ=0.000000D+00 E= 1.058174D-01 - MO Center= 6.2D-04, -1.1D-04, 9.4D-03, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.022334D-01 + MO Center= -4.2D-04, -6.2D-04, -9.8D-04, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.713267 6 Li s 127 4.710165 7 Li s - 10 4.667982 1 Li s 69 4.669306 5 Li s - 33 -3.040943 2 H s 43 -3.044720 3 H s - 53 -3.044546 4 H s 150 -3.040994 8 H s - 6 -1.119962 1 Li s 65 -1.119881 5 Li s + 10 3.095841 1 Li s 69 3.085236 5 Li s + 98 3.091485 6 Li s 127 3.081722 7 Li s + 6 -1.044517 1 Li s 65 -1.045152 5 Li s + 94 -1.045074 6 Li s 123 -1.046520 7 Li s + 33 -0.975296 2 H s 43 -0.977056 3 H s - Vector 51 Occ=0.000000D+00 E= 1.369713D-01 - MO Center= 4.3D-03, 4.3D-03, 3.9D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.326483D-01 + MO Center= 1.7D-01, 2.8D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.387555 6 Li pz 130 -2.387529 7 Li pz - 105 -2.262105 6 Li pz 134 2.262212 7 Li pz - 97 -1.887245 6 Li pz 126 1.887257 7 Li pz - 70 1.207201 5 Li px 71 -1.206650 5 Li py - 99 -1.208432 6 Li px 129 1.207549 7 Li py + 71 1.934030 5 Li py 129 -1.931897 7 Li py + 75 -1.891432 5 Li py 133 1.897472 7 Li py + 101 -1.854479 6 Li pz 130 1.852727 7 Li pz + 105 1.811898 6 Li pz 134 -1.819934 7 Li pz + 67 -1.640655 5 Li py 125 1.643305 7 Li py - Vector 52 Occ=0.000000D+00 E= 1.369715D-01 - MO Center= 1.2D-01, -1.3D-01, -2.3D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.326491D-01 + MO Center= -3.6D-01, -1.0D-01, 7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.936247 1 Li py 100 -1.936408 6 Li py - 70 1.917797 5 Li px 99 -1.918083 6 Li px - 16 -1.833951 1 Li py 104 1.832779 6 Li py - 74 -1.816410 5 Li px 103 1.816013 6 Li px - 8 -1.530499 1 Li py 96 1.530100 6 Li py + 11 2.152837 1 Li px 128 -2.154699 7 Li px + 15 -2.117083 1 Li px 132 2.109469 7 Li px + 7 -1.831075 1 Li px 124 1.828463 7 Li px + 12 -1.478917 1 Li py 100 1.477818 6 Li py + 16 1.447419 1 Li py 104 -1.449388 6 Li py - Vector 53 Occ=0.000000D+00 E= 1.369715D-01 - MO Center= -1.3D-01, 1.3D-01, -3.6D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.326499D-01 + MO Center= 1.9D-01, -1.8D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.317685 1 Li pz 72 -2.317707 5 Li pz - 17 -2.192758 1 Li pz 76 2.192352 5 Li pz - 9 -1.831294 1 Li pz 68 1.831232 5 Li pz - 11 -1.567951 1 Li px 71 -1.564307 5 Li py - 128 1.569265 7 Li px 129 1.565153 7 Li py + 13 2.047581 1 Li pz 72 -2.046431 5 Li pz + 76 2.015192 5 Li pz 17 -2.005156 1 Li pz + 9 -1.738672 1 Li pz 68 1.740849 5 Li pz + 70 -1.608848 5 Li px 99 1.607793 6 Li px + 12 -1.590514 1 Li py 100 1.589410 6 Li py - Vector 54 Occ=0.000000D+00 E= 1.477653D-01 - MO Center= 9.1D-04, 2.6D-03, 1.9D-04, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.434231D-01 + MO Center= 2.7D-02, 3.1D-02, 2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.475119 1 Li s 102 -18.826307 6 Li s - 131 -17.830324 7 Li s 73 17.181165 5 Li s - 10 -3.608545 1 Li s 98 3.484580 6 Li s - 127 3.304522 7 Li s 69 -3.179178 5 Li s - 17 2.942828 1 Li pz 105 2.883236 6 Li pz + 14 31.026726 1 Li s 102 -14.126080 6 Li s + 131 -12.173967 7 Li s 10 -5.836053 1 Li s + 73 -4.726743 5 Li s 17 3.677028 1 Li pz + 150 -3.576979 8 H s 15 3.442570 1 Li px + 16 3.379331 1 Li py 98 2.660766 6 Li s - Vector 55 Occ=0.000000D+00 E= 1.477694D-01 - MO Center= -1.7D-03, -1.7D-03, 2.8D-02, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.434248D-01 + MO Center= -7.5D-03, 5.4D-03, -3.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -26.730652 5 Li s 14 25.104292 1 Li s - 69 4.958922 5 Li s 10 -4.656035 1 Li s - 33 3.460910 2 H s 74 3.273678 5 Li px - 75 3.274877 5 Li py 150 -3.250188 8 H s - 15 3.123898 1 Li px 16 3.125216 1 Li py + 102 27.333204 6 Li s 131 -23.214438 7 Li s + 73 -6.481517 5 Li s 98 -5.138832 6 Li s + 127 4.365435 7 Li s 104 3.449660 6 Li py + 103 -3.166952 6 Li px 43 -3.148801 3 H s + 133 3.073695 7 Li py 132 -2.788718 7 Li px - Vector 56 Occ=0.000000D+00 E= 1.477827D-01 - MO Center= 7.2D-04, -6.7D-04, -2.7D-02, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.434299D-01 + MO Center= -2.0D-02, -3.7D-02, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -26.343094 7 Li s 102 25.645643 6 Li s - 127 4.876919 7 Li s 98 -4.746441 6 Li s - 53 3.405338 4 H s 43 -3.314930 3 H s - 132 -3.239681 7 Li px 133 3.239985 7 Li py - 103 -3.175663 6 Li px 104 3.175612 6 Li py + 73 30.598619 5 Li s 131 -17.717528 7 Li s + 102 -7.284588 6 Li s 69 -5.754623 5 Li s + 14 -5.596428 1 Li s 76 3.600077 5 Li pz + 74 -3.543528 5 Li px 33 -3.523818 2 H s + 127 3.333081 7 Li s 75 -3.210336 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.714097D-01 - MO Center= 1.2D-01, -1.1D-01, 1.8D-02, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.662296D-01 + MO Center= -7.0D-03, -4.2D-01, -6.9D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.610490 6 Li s 73 -21.245311 5 Li s - 14 -20.630046 1 Li s 131 14.265181 7 Li s - 98 8.673392 6 Li s 69 -6.672098 5 Li s - 10 -6.487449 1 Li s 94 -4.787404 6 Li s - 127 4.486470 7 Li s 97 4.289366 6 Li pz + 14 31.586980 1 Li s 102 -31.068964 6 Li s + 10 9.212096 1 Li s 98 -9.057461 6 Li s + 6 -5.549223 1 Li s 94 5.458499 6 Li s + 7 -4.128646 1 Li px 9 -4.122592 1 Li pz + 95 -4.088304 6 Li px 97 -4.082344 6 Li pz - Vector 58 Occ=0.000000D+00 E= 1.714321D-01 - MO Center= -1.1D-01, 1.1D-01, 3.5D-01, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 1.662390D-01 + MO Center= 3.8D-02, 1.1D-03, -2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 34.403421 7 Li s 102 -24.958145 6 Li s - 127 10.779673 7 Li s 98 -7.821086 6 Li s - 123 -5.947808 7 Li s 73 -5.213577 5 Li s - 94 4.314973 6 Li s 14 -4.231643 1 Li s - 124 -4.173050 7 Li px 125 4.121622 7 Li py + 73 -23.758261 5 Li s 102 22.528235 6 Li s + 14 21.779387 1 Li s 131 -20.549455 7 Li s + 69 -6.929072 5 Li s 98 6.559625 6 Li s + 10 6.341675 1 Li s 127 -5.970725 7 Li s + 67 -4.197710 5 Li py 65 4.174846 5 Li s - Vector 59 Occ=0.000000D+00 E= 1.714355D-01 - MO Center= -6.8D-03, -6.6D-03, -3.7D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 1.662501D-01 + MO Center= -3.1D-02, 4.2D-01, 3.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.720001 1 Li s 73 -30.146060 5 Li s - 10 9.622880 1 Li s 69 -9.447392 5 Li s - 6 -5.308965 1 Li s 65 5.211958 5 Li s - 8 -3.930353 1 Li py 7 -3.887037 1 Li px - 67 -3.888163 5 Li py 66 -3.844852 5 Li px + 131 -32.545945 7 Li s 73 30.207086 5 Li s + 127 -9.460661 7 Li s 69 8.784692 5 Li s + 123 5.701256 7 Li s 65 -5.291832 5 Li s + 124 4.189634 7 Li px 126 -4.193778 7 Li pz + 66 4.007449 5 Li px 68 -4.011167 5 Li pz - Vector 60 Occ=0.000000D+00 E= 1.928081D-01 - MO Center= -6.0D-06, 8.1D-07, -1.2D-04, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.891355D-01 + MO Center= 1.0D-04, 6.6D-05, 2.0D-05, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.104262 2 H s 43 7.104110 3 H s - 53 7.104101 4 H s 150 7.104198 8 H s - 10 -4.817337 1 Li s 69 -4.817260 5 Li s - 98 -4.815359 6 Li s 127 -4.815594 7 Li s - 32 -1.776711 2 H s 42 -1.776826 3 H s + 33 6.737160 2 H s 43 6.737334 3 H s + 53 6.737970 4 H s 150 6.738177 8 H s + 10 -4.489894 1 Li s 69 -4.491836 5 Li s + 98 -4.490624 6 Li s 127 -4.490045 7 Li s + 32 -1.788187 2 H s 42 -1.788135 3 H s - Vector 61 Occ=0.000000D+00 E= 2.527599D-01 - MO Center= -5.2D-06, -7.9D-06, 3.0D-05, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 2.502920D-01 + MO Center= -3.4D-06, -1.1D-05, 6.0D-07, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.836603 2 H s 43 2.836714 3 H s - 53 2.836707 4 H s 150 2.836547 8 H s - 10 -2.075834 1 Li s 69 -2.075997 5 Li s - 98 -2.075752 6 Li s 127 -2.075842 7 Li s - 32 -1.902966 2 H s 42 -1.902844 3 H s + 33 2.581931 2 H s 43 2.581889 3 H s + 53 2.582080 4 H s 150 2.582056 8 H s + 10 -1.887790 1 Li s 32 -1.879932 2 H s + 42 -1.879967 3 H s 52 -1.879831 4 H s + 69 -1.888022 5 Li s 98 -1.887127 6 Li s - Vector 62 Occ=0.000000D+00 E= 2.663059D-01 - MO Center= 1.7D-05, 2.4D-06, 4.9D-06, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.652158D-01 + MO Center= -7.8D-05, 5.0D-05, 9.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.735166 1 Li dxz 85 -0.735240 5 Li dxz - 114 0.735330 6 Li dxz 143 -0.735261 7 Li dxz - 28 -0.726362 1 Li dyz 87 0.726384 5 Li dyz - 116 0.726376 6 Li dyz 145 -0.726370 7 Li dyz - 8 0.435173 1 Li py 67 -0.435259 5 Li py + 28 -0.750538 1 Li dyz 87 0.751096 5 Li dyz + 116 0.750792 6 Li dyz 145 -0.751460 7 Li dyz + 25 0.707142 1 Li dxy 84 0.706292 5 Li dxy + 113 -0.706893 6 Li dxy 142 -0.706709 7 Li dxy + 7 -0.438799 1 Li px 66 0.440446 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.663060D-01 - MO Center= -3.7D-06, 7.9D-07, 5.8D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.652159D-01 + MO Center= -3.3D-05, 6.5D-05, -5.2D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.843846 1 Li dxy 84 0.843836 5 Li dxy - 113 -0.843880 6 Li dxy 142 -0.843909 7 Li dxy - 9 0.499777 1 Li pz 68 0.499738 5 Li pz - 97 -0.499229 6 Li pz 126 -0.499280 7 Li pz - 28 -0.429541 1 Li dyz 87 0.429533 5 Li dyz + 26 0.841949 1 Li dxz 85 -0.841816 5 Li dxz + 114 0.841230 6 Li dxz 143 -0.841486 7 Li dxz + 8 0.493791 1 Li py 67 -0.492954 5 Li py + 96 0.492650 6 Li py 125 -0.492471 7 Li py + 25 -0.458962 1 Li dxy 84 -0.459345 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 2.796123D-01 - MO Center= 3.7D-02, 4.5D-02, 1.7D-03, r^2= 1.0D+01 + Vector 64 Occ=0.000000D+00 E= 2.787110D-01 + MO Center= -3.2D-01, -3.6D-01, 3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 -0.770293 5 Li dyy 144 0.770387 7 Li dyy - 83 0.763952 5 Li dxx 112 -0.763973 6 Li dxx - 24 0.709694 1 Li dxx 141 -0.709697 7 Li dxx - 27 -0.703349 1 Li dyy 115 0.703289 6 Li dyy - 85 0.386007 5 Li dxz 143 -0.385984 7 Li dxz + 27 -0.888462 1 Li dyy 115 0.888394 6 Li dyy + 24 0.841349 1 Li dxx 141 -0.840940 7 Li dxx + 117 -0.818710 6 Li dzz 146 0.818368 7 Li dzz + 26 -0.442838 1 Li dxz 114 0.442764 6 Li dxz + 8 -0.433072 1 Li py 96 0.433074 6 Li py - Vector 65 Occ=0.000000D+00 E= 2.796124D-01 - MO Center= -4.7D-02, -2.7D-02, 4.3D-01, r^2= 9.8D+00 + Vector 65 Occ=0.000000D+00 E= 2.787113D-01 + MO Center= -1.6D-01, 4.0D-01, -2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.004351 6 Li dzz 146 -1.004342 7 Li dzz - 24 -0.681361 1 Li dxx 141 0.681620 7 Li dxx - 83 0.601132 5 Li dxx 112 -0.601388 6 Li dxx - 113 -0.502977 6 Li dxy 142 0.502976 7 Li dxy - 97 -0.489819 6 Li pz 126 0.489780 7 Li pz + 86 0.961460 5 Li dyy 144 -0.961523 7 Li dyy + 29 0.830172 1 Li dzz 88 -0.830262 5 Li dzz + 24 -0.601845 1 Li dxx 141 0.601512 7 Li dxx + 85 -0.479771 5 Li dxz 143 0.479678 7 Li dxz + 67 -0.469455 5 Li py 125 0.469914 7 Li py - Vector 66 Occ=0.000000D+00 E= 2.796124D-01 - MO Center= 1.1D-02, -1.9D-02, -4.3D-01, r^2= 9.8D+00 + Vector 66 Occ=0.000000D+00 E= 2.787116D-01 + MO Center= 4.8D-01, -3.8D-02, -5.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.006134 1 Li dzz 88 -1.006139 5 Li dzz - 27 -0.657339 1 Li dyy 115 0.657574 6 Li dyy - 86 0.625784 5 Li dyy 144 -0.626019 7 Li dyy - 25 0.504372 1 Li dxy 84 -0.504379 5 Li dxy - 9 0.491523 1 Li pz 68 -0.491533 5 Li pz + 83 1.032310 5 Li dxx 112 -1.031776 6 Li dxx + 29 0.628825 1 Li dzz 88 -0.628993 5 Li dzz + 117 0.536964 6 Li dzz 146 -0.536759 7 Li dzz + 87 -0.514540 5 Li dyz 116 0.514724 6 Li dyz + 66 -0.504853 5 Li px 95 0.502634 6 Li px - Vector 67 Occ=0.000000D+00 E= 2.893731D-01 - MO Center= 9.5D-02, -1.3D-01, 1.3D-02, r^2= 1.7D+01 + Vector 67 Occ=0.000000D+00 E= 2.831813D-01 + MO Center= 2.5D-01, -3.3D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.188412 6 Li s 14 -23.621858 1 Li s - 73 -21.947017 5 Li s 131 17.380472 7 Li s - 94 -7.484747 6 Li s 6 6.272523 1 Li s - 65 5.824088 5 Li s 97 5.746317 6 Li pz - 9 5.186183 1 Li pz 68 4.978640 5 Li pz + 102 40.043442 6 Li s 14 -17.291745 1 Li s + 131 -12.408418 7 Li s 94 -10.483811 6 Li s + 73 -10.343302 5 Li s 95 6.389994 6 Li px + 97 6.284733 6 Li pz 96 -6.047788 6 Li py + 6 4.524494 1 Li s 103 -4.072921 6 Li px - Vector 68 Occ=0.000000D+00 E= 2.894050D-01 - MO Center= 1.7D-02, 1.7D-02, -4.9D-01, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.831971D-01 + MO Center= -3.6D-01, -8.6D-02, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -33.294667 5 Li s 14 32.185537 1 Li s - 65 8.822715 5 Li s 6 -8.525370 1 Li s - 67 -5.739263 5 Li py 66 -5.701055 5 Li px - 8 -5.601765 1 Li py 7 -5.563366 1 Li px - 68 4.140678 5 Li pz 9 -3.890882 1 Li pz + 14 35.772172 1 Li s 131 -26.281120 7 Li s + 73 -13.357078 5 Li s 6 -9.369964 1 Li s + 123 6.868828 7 Li s 8 -6.355522 1 Li py + 9 -5.505109 1 Li pz 125 -5.181456 7 Li py + 7 -4.871908 1 Li px 126 -4.330553 7 Li pz - Vector 69 Occ=0.000000D+00 E= 2.894236D-01 - MO Center= -1.1D-01, 1.1D-01, 4.8D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.832034D-01 + MO Center= 1.0D-01, 4.2D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 36.117498 7 Li s 102 -28.442773 6 Li s - 123 -9.571309 7 Li s 94 7.539475 6 Li s - 124 -6.057406 7 Li px 125 6.032736 7 Li py - 95 -5.117063 6 Li px 96 5.092359 6 Li py - 126 4.814206 7 Li pz 73 -4.085698 5 Li s + 73 36.581871 5 Li s 131 -27.906750 7 Li s + 65 -9.571785 5 Li s 123 7.309653 7 Li s + 14 -6.616658 1 Li s 66 6.196396 5 Li px + 68 -5.975942 5 Li pz 124 5.133498 7 Li px + 67 4.920472 5 Li py 126 -4.913995 7 Li pz - Vector 70 Occ=0.000000D+00 E= 3.415826D-01 - MO Center= 1.7D-01, -1.5D-01, 6.8D-02, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.387105D-01 + MO Center= -3.4D-02, -2.4D-01, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.894283 6 Li s 98 9.544516 6 Li s - 73 5.631179 5 Li s 69 -5.421856 5 Li s - 14 5.102833 1 Li s 10 -4.921950 1 Li s - 94 4.680013 6 Li s 97 -3.608541 6 Li pz - 96 3.099987 6 Li py 95 -3.055448 6 Li px + 10 8.735091 1 Li s 14 -8.662619 1 Li s + 98 -7.494258 6 Li s 102 7.417829 6 Li s + 6 4.085368 1 Li s 94 -3.504163 6 Li s + 7 3.104760 1 Li px 9 3.059194 1 Li pz + 95 2.756884 6 Li px 150 -2.732536 8 H s - Vector 71 Occ=0.000000D+00 E= 3.415858D-01 - MO Center= 3.5D-02, 1.3D-01, -1.3D-01, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.387158D-01 + MO Center= 1.7D-01, 4.3D-02, -9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.066490 5 Li s 69 8.708675 5 Li s - 14 5.858933 1 Li s 131 5.821374 7 Li s - 10 -5.618531 1 Li s 127 -5.615400 7 Li s - 65 4.274062 5 Li s 66 -3.451627 5 Li px - 6 -2.758282 1 Li s 123 -2.752618 7 Li s + 69 8.727944 5 Li s 73 -8.632847 5 Li s + 98 -6.062421 6 Li s 102 6.006798 6 Li s + 10 -4.244907 1 Li s 14 4.208538 1 Li s + 65 4.080316 5 Li s 67 -3.253465 5 Li py + 94 -2.835408 6 Li s 68 2.790212 5 Li pz - Vector 72 Occ=0.000000D+00 E= 3.415860D-01 - MO Center= -2.1D-01, 2.8D-02, 5.6D-02, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.387300D-01 + MO Center= -1.3D-01, 1.9D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.099701 7 Li s 127 8.771434 7 Li s - 14 7.587602 1 Li s 10 -7.290526 1 Li s - 123 4.300325 7 Li s 6 -3.577561 1 Li s - 102 3.521006 6 Li s 98 -3.408182 6 Li s - 125 -3.422665 7 Li py 8 -3.002992 1 Li py + 127 9.875842 7 Li s 131 -9.738173 7 Li s + 69 -4.809112 5 Li s 73 4.769570 5 Li s + 123 4.616380 7 Li s 124 3.346941 7 Li px + 126 -3.327322 7 Li pz 125 -3.156274 7 Li py + 53 -3.089193 4 H s 98 -2.668690 6 Li s - Vector 73 Occ=0.000000D+00 E= 3.440127D-01 - MO Center= 2.0D-05, 1.9D-05, -1.9D-05, r^2= 1.0D+01 + Vector 73 Occ=0.000000D+00 E= 3.418426D-01 + MO Center= -4.4D-05, 2.0D-05, -1.3D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.888701 1 Li dxx 83 0.888710 5 Li dxx - 112 0.888543 6 Li dxx 141 0.888567 7 Li dxx - 27 -0.847463 1 Li dyy 86 -0.847460 5 Li dyy - 115 -0.847302 6 Li dyy 144 -0.847261 7 Li dyy - 11 0.254342 1 Li px 70 -0.254218 5 Li px + 27 0.987793 1 Li dyy 86 0.987759 5 Li dyy + 115 0.987795 6 Li dyy 144 0.987919 7 Li dyy + 29 -0.621491 1 Li dzz 88 -0.621792 5 Li dzz + 117 -0.621810 6 Li dzz 146 -0.621890 7 Li dzz + 24 -0.365951 1 Li dxx 83 -0.365854 5 Li dxx - Vector 74 Occ=0.000000D+00 E= 3.440129D-01 - MO Center= 9.2D-06, 2.0D-07, 5.6D-04, r^2= 1.0D+01 + Vector 74 Occ=0.000000D+00 E= 3.418430D-01 + MO Center= -3.7D-05, 7.6D-05, 2.0D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.002527 1 Li dzz 88 1.002522 5 Li dzz - 117 1.002039 6 Li dzz 146 1.002031 7 Li dzz - 27 -0.536703 1 Li dyy 86 -0.536678 5 Li dyy - 115 -0.537045 6 Li dyy 144 -0.537065 7 Li dyy - 24 -0.465233 1 Li dxx 83 -0.465205 5 Li dxx + 24 0.929136 1 Li dxx 83 0.929403 5 Li dxx + 112 0.929042 6 Li dxx 141 0.929549 7 Li dxx + 29 -0.781873 1 Li dzz 88 -0.781556 5 Li dzz + 117 -0.781777 6 Li dzz 146 -0.781466 7 Li dzz + 70 -0.257212 5 Li px 11 0.255841 1 Li px - Vector 75 Occ=0.000000D+00 E= 3.529099D-01 - MO Center= -3.9D-02, 1.1D-02, -3.6D-04, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.513105D-01 + MO Center= 4.2D-01, 4.8D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.610014 6 Li s 73 9.456947 5 Li s - 14 9.077904 1 Li s 131 -8.924892 7 Li s - 42 -4.337945 3 H s 32 4.268311 2 H s - 149 4.097640 8 H s 52 -4.027917 4 H s - 98 -3.319277 6 Li s 69 3.266479 5 Li s + 14 15.840145 1 Li s 149 7.152080 8 H s + 102 -6.051101 6 Li s 10 5.136505 1 Li s + 73 -4.971747 5 Li s 131 -4.817281 7 Li s + 42 -2.732783 3 H s 32 -2.240895 2 H s + 52 -2.178499 4 H s 98 -1.959920 6 Li s - Vector 76 Occ=0.000000D+00 E= 3.529221D-01 - MO Center= 1.4D-02, 1.4D-02, 6.8D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.513140D-01 + MO Center= -4.5D-01, 1.9D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.291376 1 Li s 73 -13.023673 5 Li s - 149 5.977802 8 H s 32 -5.857054 2 H s - 10 4.577900 1 Li s 69 -4.484451 5 Li s - 124 -1.955576 7 Li px 95 -1.945820 6 Li px - 96 -1.953614 6 Li py 125 -1.944022 7 Li py + 102 14.662049 6 Li s 73 -8.135468 5 Li s + 131 -7.352775 7 Li s 42 6.618148 3 H s + 98 4.758089 6 Li s 32 -3.670769 2 H s + 52 -3.315601 4 H s 69 -2.636713 5 Li s + 127 -2.381878 7 Li s 8 -2.300163 1 Li py - Vector 77 Occ=0.000000D+00 E= 3.529355D-01 - MO Center= 2.5D-02, -2.5D-02, -6.8D-01, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.513146D-01 + MO Center= 2.7D-02, -6.7D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.465158 7 Li s 102 12.972851 6 Li s - 52 -6.022348 4 H s 42 5.803483 3 H s - 127 -4.598319 7 Li s 98 4.431794 6 Li s - 7 1.960157 1 Li px 67 -1.960740 5 Li py - 8 -1.944494 1 Li py 66 1.943542 5 Li px + 131 -13.231237 7 Li s 73 12.703843 5 Li s + 52 -5.963531 4 H s 32 5.726606 2 H s + 127 -4.283661 7 Li s 69 4.115344 5 Li s + 7 1.971500 1 Li px 95 1.953718 6 Li px + 97 -1.939260 6 Li pz 9 -1.923924 1 Li pz - Vector 78 Occ=0.000000D+00 E= 3.859324D-01 - MO Center= 8.8D-02, 8.7D-02, 5.4D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.842960D-01 + MO Center= -5.1D-01, -1.4D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.267787 6 Li pz 126 -5.267854 7 Li pz - 113 -3.203158 6 Li dxy 142 3.203144 7 Li dxy - 66 3.076470 5 Li px 95 -3.074875 6 Li px - 67 -3.048416 5 Li py 125 3.047137 7 Li py - 101 -2.284284 6 Li pz 130 2.284190 7 Li pz + 7 5.152277 1 Li px 124 -5.154328 7 Li px + 8 -3.539166 1 Li py 96 3.538886 6 Li py + 28 -3.151421 1 Li dyz 145 3.151525 7 Li dyz + 97 2.860095 6 Li pz 126 -2.858884 7 Li pz + 67 2.293337 5 Li py 125 -2.293606 7 Li py - Vector 79 Occ=0.000000D+00 E= 3.859330D-01 - MO Center= -4.8D-02, -1.3D-01, 5.6D-03, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.842984D-01 + MO Center= -1.2D-02, 5.6D-02, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -4.160663 1 Li py 96 4.160672 6 Li py - 7 3.884498 1 Li px 124 -3.884253 7 Li px - 66 -3.553527 5 Li px 95 3.553749 6 Li px - 67 3.277370 5 Li py 125 -3.277326 7 Li py - 26 2.531175 1 Li dxz 114 -2.531232 6 Li dxz + 9 4.405731 1 Li pz 68 -4.399405 5 Li pz + 67 -3.843945 5 Li py 125 3.839474 7 Li py + 8 -3.449383 1 Li py 96 3.444896 6 Li py + 97 2.889623 6 Li pz 126 -2.883323 7 Li pz + 25 -2.692641 1 Li dxy 84 2.693196 5 Li dxy - Vector 80 Occ=0.000000D+00 E= 3.859336D-01 - MO Center= -4.0D-02, 4.0D-02, -5.4D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.843021D-01 + MO Center= 5.2D-01, 8.6D-02, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.293283 1 Li pz 68 -5.293218 5 Li pz - 25 -3.221480 1 Li dxy 84 3.221514 5 Li dxy - 7 -2.846734 1 Li px 67 -2.842654 5 Li py - 124 2.845256 7 Li px 125 2.841518 7 Li py - 8 -2.449903 1 Li py 66 -2.454116 5 Li px + 66 5.196434 5 Li px 95 -5.198088 6 Li px + 97 3.359324 6 Li pz 126 -3.358409 7 Li pz + 87 -3.179091 5 Li dyz 116 3.178714 6 Li dyz + 67 -2.789849 5 Li py 125 2.788796 7 Li py + 9 -2.408952 1 Li pz 68 2.409908 5 Li pz - Vector 81 Occ=0.000000D+00 E= 4.429864D-01 - MO Center= -6.0D-05, 3.9D-05, -5.2D-04, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.403916D-01 + MO Center= -4.2D-05, 5.5D-05, 8.7D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.403213 1 Li s 65 3.403148 5 Li s - 94 3.401508 6 Li s 123 3.401802 7 Li s - 24 -1.551922 1 Li dxx 27 -1.551975 1 Li dyy - 29 -1.551819 1 Li dzz 83 -1.551925 5 Li dxx - 86 -1.551931 5 Li dyy 88 -1.551767 5 Li dzz + 6 3.436729 1 Li s 65 3.436628 5 Li s + 94 3.436733 6 Li s 123 3.436987 7 Li s + 24 -1.566416 1 Li dxx 27 -1.566549 1 Li dyy + 29 -1.566582 1 Li dzz 83 -1.566434 5 Li dxx + 86 -1.566397 5 Li dyy 88 -1.566394 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.762388D-01 - MO Center= -1.3D-05, -1.2D-02, -4.2D-05, r^2= 7.9D+00 + Vector 82 Occ=0.000000D+00 E= 4.734888D-01 + MO Center= 4.1D-02, -3.0D-02, 2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -3.698194 1 Li s 102 3.695485 6 Li s - 10 3.484641 1 Li s 98 -3.483613 6 Li s - 73 -3.343345 5 Li s 131 3.346013 7 Li s - 69 3.153071 5 Li s 127 -3.153701 7 Li s - 42 2.612056 3 H s 149 -2.612889 8 H s + 98 5.186751 6 Li s 127 -4.421256 7 Li s + 102 -4.282831 6 Li s 131 3.646887 7 Li s + 42 -3.432030 3 H s 52 2.925514 4 H s + 94 2.547249 6 Li s 43 2.488275 3 H s + 117 -2.240383 6 Li dzz 123 -2.170978 7 Li s - Vector 83 Occ=0.000000D+00 E= 4.762424D-01 - MO Center= 6.2D-03, 6.1D-03, -1.2D-01, r^2= 7.9D+00 + Vector 83 Occ=0.000000D+00 E= 4.734903D-01 + MO Center= -1.5D-01, -1.4D-01, -6.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.123304 5 Li s 14 -4.873489 1 Li s - 69 -4.815261 5 Li s 10 4.580565 1 Li s - 32 3.607749 2 H s 149 -3.432001 8 H s - 33 -2.645712 2 H s 150 2.516867 8 H s - 65 -2.413895 5 Li s 6 2.296231 1 Li s + 10 5.546239 1 Li s 14 -4.580651 1 Li s + 149 -3.671248 8 H s 127 -2.965179 7 Li s + 98 -2.879241 6 Li s 6 2.723967 1 Li s + 150 2.661842 8 H s 131 2.447695 7 Li s + 102 2.379310 6 Li s 24 -2.275813 1 Li dxx - Vector 84 Occ=0.000000D+00 E= 4.762472D-01 - MO Center= -6.2D-03, 6.2D-03, 1.2D-01, r^2= 7.9D+00 + Vector 84 Occ=0.000000D+00 E= 4.734925D-01 + MO Center= 1.1D-01, 1.8D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 5.144627 7 Li s 102 -4.894196 6 Li s - 127 -4.817870 7 Li s 98 4.584642 6 Li s - 52 3.604296 4 H s 42 -3.429708 3 H s - 53 -2.643299 4 H s 43 2.515252 3 H s - 123 -2.415306 7 Li s 94 2.298292 6 Li s + 69 5.876727 5 Li s 73 -4.850555 5 Li s + 32 -3.888312 2 H s 65 2.885740 5 Li s + 33 2.819123 2 H s 127 -2.760275 7 Li s + 86 -2.385529 5 Li dyy 88 -2.350567 5 Li dzz + 131 2.276062 7 Li s 83 -2.257630 5 Li dxx - Vector 85 Occ=0.000000D+00 E= 4.806328D-01 - MO Center= 1.5D-02, 1.2D-02, -6.9D-04, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.786601D-01 + MO Center= -1.4D-02, -2.6D-02, -1.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.164783 5 Li s 102 -5.641439 6 Li s - 131 -5.496611 7 Li s 14 4.973319 1 Li s - 69 2.452121 5 Li s 98 -2.245341 6 Li s - 32 2.183364 2 H s 127 -2.186994 7 Li s - 42 -1.998239 3 H s 10 1.979695 1 Li s + 14 9.889482 1 Li s 102 -5.776683 6 Li s + 149 3.634215 8 H s 10 3.162185 1 Li s + 150 -2.605907 8 H s 73 -2.271903 5 Li s + 42 -2.122457 3 H s 98 -1.845917 6 Li s + 131 -1.840897 7 Li s 43 1.521791 3 H s - Vector 86 Occ=0.000000D+00 E= 4.806351D-01 - MO Center= -1.4D-02, -1.4D-02, -1.3D-01, r^2= 9.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.786620D-01 + MO Center= 1.8D-02, -3.5D-03, 9.5D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.311808 1 Li s 73 -7.470344 5 Li s - 10 3.298946 1 Li s 69 -2.964243 5 Li s - 149 2.941439 8 H s 32 -2.643669 2 H s - 150 -2.129257 8 H s 33 1.913693 2 H s - 96 -1.374647 6 Li py 124 -1.376053 7 Li px + 102 8.431720 6 Li s 73 -6.326348 5 Li s + 131 -4.703616 7 Li s 42 3.096452 3 H s + 98 2.693795 6 Li s 14 2.598232 1 Li s + 32 -2.323226 2 H s 43 -2.220364 3 H s + 69 -2.019974 5 Li s 52 -1.726832 4 H s - Vector 87 Occ=0.000000D+00 E= 4.806382D-01 - MO Center= -1.6D-03, 1.7D-03, 1.3D-01, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.786631D-01 + MO Center= -3.9D-03, 2.9D-02, 4.2D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.982425 7 Li s 102 7.879168 6 Li s - 127 -3.154054 7 Li s 98 3.113070 6 Li s - 52 -2.823364 4 H s 42 2.786759 3 H s - 53 2.043790 4 H s 43 -2.017289 3 H s - 7 1.361461 1 Li px 8 -1.356409 1 Li py + 131 8.924145 7 Li s 73 -7.737411 5 Li s + 52 3.274481 4 H s 32 -2.839978 2 H s + 127 2.845835 7 Li s 69 -2.469435 5 Li s + 53 -2.348086 4 H s 33 2.036458 2 H s + 7 -1.407971 1 Li px 97 1.389000 6 Li pz - Vector 88 Occ=0.000000D+00 E= 4.935958D-01 - MO Center= 5.0D-06, 6.4D-07, 1.0D-04, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.928017D-01 + MO Center= 4.5D-05, 3.5D-05, -7.1D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.967475 1 Li py 67 0.967469 5 Li py - 96 -0.967195 6 Li py 125 0.967215 7 Li py - 7 0.905622 1 Li px 66 -0.905667 5 Li px - 95 -0.905406 6 Li px 124 0.905368 7 Li px - 27 -0.804007 1 Li dyy 86 -0.803991 5 Li dyy + 8 1.065291 1 Li py 67 -1.065258 5 Li py + 96 1.065250 6 Li py 125 -1.065337 7 Li py + 27 0.889061 1 Li dyy 86 0.889191 5 Li dyy + 115 0.889384 6 Li dyy 144 0.889257 7 Li dyy + 7 -0.659530 1 Li px 66 0.659225 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.935958D-01 - MO Center= 5.4D-06, 3.9D-06, -2.1D-05, r^2= 8.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.928021D-01 + MO Center= 2.4D-05, -2.4D-05, 2.1D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.081274 1 Li pz 68 1.081263 5 Li pz - 97 -1.081316 6 Li pz 126 -1.081325 7 Li pz - 29 0.898585 1 Li dzz 88 0.898589 5 Li dzz - 117 0.898694 6 Li dzz 146 0.898696 7 Li dzz - 7 -0.594207 1 Li px 66 0.594196 5 Li px + 9 0.995666 1 Li pz 68 0.995734 5 Li pz + 97 -0.995842 6 Li pz 126 -0.995739 7 Li pz + 7 -0.849489 1 Li px 66 0.849375 5 Li px + 95 0.849351 6 Li px 124 -0.849363 7 Li px + 29 0.831050 1 Li dzz 88 0.831302 5 Li dzz - Vector 90 Occ=0.000000D+00 E= 5.057242D-01 - MO Center= 6.8D-02, 6.9D-02, 3.8D-01, r^2= 7.6D+00 + Vector 90 Occ=0.000000D+00 E= 5.032136D-01 + MO Center= -3.3D-01, -1.6D-01, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -2.292959 6 Li dxy 142 2.292956 7 Li dxy - 97 2.184660 6 Li pz 126 -2.184634 7 Li pz - 85 1.365116 5 Li dxz 143 -1.365171 7 Li dxz - 87 -1.342543 5 Li dyz 116 1.342607 6 Li dyz - 67 -1.300710 5 Li py 125 1.301185 7 Li py + 28 -2.167985 1 Li dyz 145 2.168107 7 Li dyz + 7 2.053972 1 Li px 124 -2.054893 7 Li px + 26 1.731277 1 Li dxz 114 -1.731226 6 Li dxz + 8 -1.640585 1 Li py 96 1.640706 6 Li py + 113 -1.285425 6 Li dxy 142 1.285373 7 Li dxy + + Vector 91 Occ=0.000000D+00 E= 5.032146D-01 + MO Center= -2.8D-02, 1.1D-01, -1.8D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -1.947836 1 Li dxy 84 1.947483 5 Li dxy + 9 1.846501 1 Li pz 68 -1.844222 5 Li pz + 85 1.799182 5 Li dxz 143 -1.798857 7 Li dxz + 67 -1.705954 5 Li py 125 1.703869 7 Li py + 26 1.309166 1 Li dxz 114 -1.308856 6 Li dxz + + Vector 92 Occ=0.000000D+00 E= 5.032159D-01 + MO Center= 3.6D-01, 5.1D-02, 7.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -2.244899 5 Li dyz 116 2.244881 6 Li dyz + 66 2.127233 5 Li px 95 -2.127011 6 Li px + 113 -1.503648 6 Li dxy 142 1.503619 7 Li dxy + 97 1.425274 6 Li pz 126 -1.424746 7 Li pz + 25 1.129677 1 Li dxy 84 -1.129683 5 Li dxy + + Vector 93 Occ=0.000000D+00 E= 5.206043D-01 + MO Center= 2.0D-06, 4.9D-05, 4.5D-05, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.809541 2 H s 43 6.809588 3 H s + 53 6.809645 4 H s 150 6.809720 8 H s + 10 -4.650952 1 Li s 69 -4.651683 5 Li s + 98 -4.651611 6 Li s 127 -4.651669 7 Li s + 32 -3.515941 2 H s 42 -3.515819 3 H s + + Vector 94 Occ=0.000000D+00 E= 5.688972D-01 + MO Center= 3.6D-02, -3.8D-02, 3.5D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.169792 6 Li s 97 -3.070990 6 Li pz + 95 -3.011077 6 Li px 96 2.967971 6 Li py + 9 -1.941045 1 Li pz 68 -1.900858 5 Li pz + 7 -1.881041 1 Li px 6 -1.856934 1 Li s + 67 1.797355 5 Li py 124 -1.784216 7 Li px + + Vector 95 Occ=0.000000D+00 E= 5.689099D-01 + MO Center= -2.7D-02, -1.6D-02, -4.3D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.793296 1 Li s 8 3.424073 1 Li py + 65 -2.999407 5 Li s 67 2.812823 5 Li py + 7 2.679067 1 Li px 125 2.444548 7 Li py + 9 2.287257 1 Li pz 66 2.067079 5 Li px + 123 -1.921854 7 Li s 96 1.833310 6 Li py + + Vector 96 Occ=0.000000D+00 E= 5.689131D-01 + MO Center= -9.4D-03, 5.3D-02, 8.4D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.538089 7 Li s 65 -3.839528 5 Li s + 126 -3.154535 7 Li pz 124 2.986772 7 Li px + 68 -2.916296 5 Li pz 66 2.748281 5 Li px + 9 -1.805048 1 Li pz 125 -1.801614 7 Li py + 85 1.653888 5 Li dxz 143 -1.586732 7 Li dxz + + Vector 97 Occ=0.000000D+00 E= 6.835585D-01 + MO Center= 2.4D-01, -2.2D-01, 2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 28.882564 6 Li s 73 -11.227644 5 Li s + 14 -10.211248 1 Li s 131 -7.443670 7 Li s + 95 6.136556 6 Li px 96 -6.140449 6 Li py + 97 6.152210 6 Li pz 94 -3.865401 6 Li s + 112 -3.425511 6 Li dxx 115 -3.397238 6 Li dyy + + Vector 98 Occ=0.000000D+00 E= 6.835683D-01 + MO Center= 9.7D-03, 1.1D-02, -3.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -23.989293 5 Li s 14 23.298489 1 Li s + 66 -5.139773 5 Li px 67 -5.131075 5 Li py + 68 5.039845 5 Li pz 7 -4.988429 1 Li px + 8 -4.979421 1 Li py 9 -4.882182 1 Li pz + 88 3.232743 5 Li dzz 65 3.212003 5 Li s + + Vector 99 Occ=0.000000D+00 E= 6.835720D-01 + MO Center= -2.5D-01, 2.1D-01, 1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 27.970035 7 Li s 14 -13.907598 1 Li s + 73 -11.784586 5 Li s 126 5.977928 7 Li pz + 124 -5.929290 7 Li px 125 5.938337 7 Li py + 123 -3.743968 7 Li s 141 -3.402049 7 Li dxx + 144 -3.341853 7 Li dyy 52 -3.158317 4 H s + + Vector 100 Occ=0.000000D+00 E= 8.821199D-01 + MO Center= 3.5D-02, 5.6D-02, -2.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.408134 1 Li py 96 -1.408837 6 Li py + 7 -1.167881 1 Li px 124 1.167299 7 Li px + 97 -1.050204 6 Li pz 126 1.050691 7 Li pz + 27 0.947471 1 Li dyy 115 -0.948209 6 Li dyy + 24 -0.786007 1 Li dxx 141 0.785422 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 8.821201D-01 + MO Center= 2.1D-02, -2.0D-02, 6.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.485650 1 Li pz 68 -1.486173 5 Li pz + 29 0.999572 1 Li dzz 88 -1.000243 5 Li dzz + 67 -0.989559 5 Li py 125 0.990131 7 Li py + 7 -0.979677 1 Li px 124 0.979578 7 Li px + 86 0.665813 5 Li dyy 144 -0.666472 7 Li dyy + + Vector 102 Occ=0.000000D+00 E= 8.821203D-01 + MO Center= -5.6D-02, -3.5D-02, -3.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.395875 5 Li px 95 -1.396452 6 Li px + 67 -1.154222 5 Li py 125 1.154568 7 Li py + 97 1.105607 6 Li pz 126 -1.105900 7 Li pz + 83 -0.939311 5 Li dxx 112 0.939686 6 Li dxx + 86 0.776579 5 Li dyy 144 -0.777085 7 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.852284D-01 + MO Center= 1.1D-01, 1.1D-01, 2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.339444 1 Li s 149 4.191904 8 H s + 69 -3.252407 5 Li s 14 3.001604 1 Li s + 32 -2.553086 2 H s 73 -1.833642 5 Li s + 98 -1.086906 6 Li s 11 1.072203 1 Li px + 12 1.062904 1 Li py 127 -1.000496 7 Li s + + Vector 104 Occ=0.000000D+00 E= 8.852311D-01 + MO Center= -1.6D-01, -4.9D-02, 1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.449287 5 Li s 98 -3.787625 6 Li s + 32 3.492730 2 H s 42 -2.973414 3 H s + 73 2.504099 5 Li s 127 -2.190286 7 Li s + 102 -2.132920 6 Li s 52 -1.719450 4 H s + 10 1.528635 1 Li s 131 -1.233858 7 Li s + + Vector 105 Occ=0.000000D+00 E= 8.852328D-01 + MO Center= 5.6D-02, -6.1D-02, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.016366 7 Li s 52 3.937685 4 H s + 98 -3.928139 6 Li s 42 -3.083624 3 H s + 131 2.831188 7 Li s 102 -2.208912 6 Li s + 128 1.077713 7 Li px 129 -1.027309 7 Li py + 99 0.959171 6 Li px 7 -0.911417 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.934878D-01 + MO Center= 1.2D-05, 8.5D-06, -8.1D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.215024 1 Li s 65 3.214746 5 Li s + 94 3.214976 6 Li s 123 3.215099 7 Li s + 24 -1.333896 1 Li dxx 27 -1.333968 1 Li dyy + 29 -1.333977 1 Li dzz 83 -1.333957 5 Li dxx + 86 -1.333923 5 Li dyy 88 -1.334051 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.664183D-01 + MO Center= -5.3D-07, -3.0D-07, 4.0D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.788414 1 Li dzz 88 0.788372 5 Li dzz + 117 0.788432 6 Li dzz 146 0.788370 7 Li dzz + 27 -0.620020 1 Li dyy 86 -0.620031 5 Li dyy + 115 -0.619982 6 Li dyy 144 -0.619994 7 Li dyy + 9 0.556365 1 Li pz 68 0.556329 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.664184D-01 + MO Center= 1.3D-05, -4.2D-06, -7.3D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.813119 1 Li dxx 83 0.813176 5 Li dxx + 112 0.813115 6 Li dxx 141 0.813162 7 Li dxx + 7 0.573799 1 Li px 66 -0.573874 5 Li px + 95 -0.573730 6 Li px 124 0.573840 7 Li px + 27 -0.552411 1 Li dyy 86 -0.552402 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.031976D+00 + MO Center= 5.0D-02, 1.5D-02, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.222228 8 H s 52 -1.568807 4 H s + 6 1.489660 1 Li s 150 -1.382181 8 H s + 123 -1.051792 7 Li s 53 0.975820 4 H s + 10 -0.940314 1 Li s 14 -0.857982 1 Li s + 127 0.663899 7 Li s 7 0.636132 1 Li px + + Vector 110 Occ=0.000000D+00 E= 1.031976D+00 + MO Center= -1.6D-02, -5.2D-02, 1.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.232206 2 H s 52 -1.601020 4 H s + 65 1.496454 5 Li s 33 -1.388384 2 H s + 123 -1.073154 7 Li s 53 0.995915 4 H s + 69 -0.944596 5 Li s 73 -0.862306 5 Li s + 127 0.677128 7 Li s 67 -0.641710 5 Li py + + Vector 111 Occ=0.000000D+00 E= 1.031977D+00 + MO Center= -3.4D-02, 3.7D-02, -3.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.415575 3 H s 94 1.619258 6 Li s + 43 -1.502460 3 H s 98 -1.022003 6 Li s + 102 -0.933049 6 Li s 52 -0.911373 4 H s + 149 -0.821863 8 H s 32 -0.682329 2 H s + 123 -0.610832 7 Li s 97 -0.607179 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.091845D+00 + MO Center= -4.8D-06, 2.0D-06, 4.2D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.740747 1 Li dxy 78 0.740751 5 Li dxy + 107 -0.740750 6 Li dxy 136 -0.740759 7 Li dxy + 20 -0.577059 1 Li dxz 79 0.577058 5 Li dxz + 108 -0.577057 6 Li dxz 137 0.577066 7 Li dxz + 25 -0.456630 1 Li dxy 84 -0.456605 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.091845D+00 + MO Center= 6.5D-06, 2.5D-06, 9.9D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.760832 1 Li dyz 81 -0.760847 5 Li dyz + 110 -0.760845 6 Li dyz 139 0.760833 7 Li dyz + 20 -0.522176 1 Li dxz 79 0.522184 5 Li dxz + 108 -0.522180 6 Li dxz 137 0.522183 7 Li dxz + 28 -0.468996 1 Li dyz 87 0.469005 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.183983D+00 + MO Center= -7.9D-02, -7.7D-03, -6.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.846806 1 Li s 131 -5.333399 7 Li s + 9 -1.396426 1 Li pz 8 -1.388623 1 Li py + 7 -1.327427 1 Li px 25 -1.288668 1 Li dxy + 126 -1.279006 7 Li pz 125 -1.271220 7 Li py + 26 -1.248430 1 Li dxz 142 -1.208848 7 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.183984D+00 + MO Center= 1.6D-02, -3.7D-02, 5.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.077226 6 Li s 131 -3.972190 7 Li s + 14 -3.054874 1 Li s 95 1.461983 6 Li px + 96 -1.410609 6 Li py 97 1.398779 6 Li pz + 116 1.398514 6 Li dyz 114 -1.133478 6 Li dxz + 113 1.071644 6 Li dxy 145 1.076726 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.183984D+00 + MO Center= 6.3D-02, 4.5D-02, -4.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.806151 5 Li s 102 -3.157678 6 Li s + 14 -1.929447 1 Li s 131 -1.719030 7 Li s + 67 1.601628 5 Li py 68 -1.598974 5 Li pz + 66 1.583188 5 Li px 85 1.381476 5 Li dxz + 84 -1.368122 5 Li dxy 87 1.286277 5 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.245559D+00 + MO Center= -6.3D-06, 5.9D-06, 4.5D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.772657 1 Li s 65 3.772729 5 Li s + 94 3.772703 6 Li s 123 3.773059 7 Li s + 33 2.374611 2 H s 43 2.374592 3 H s + 53 2.374614 4 H s 150 2.374587 8 H s + 32 -1.866944 2 H s 42 -1.866940 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.292631D+00 + MO Center= 4.1D-01, -4.6D-01, 3.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.619070 6 Li s 102 -5.945366 6 Li s + 6 -4.362203 1 Li s 65 -3.730116 5 Li s + 98 3.308178 6 Li s 123 -2.527137 7 Li s + 14 2.443829 1 Li s 115 -2.271539 6 Li dyy + 112 -2.251681 6 Li dxx 117 -2.213807 6 Li dzz + + Vector 119 Occ=0.000000D+00 E= 1.292632D+00 + MO Center= -3.7D-01, -1.6D-01, -4.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.748965 1 Li s 65 -5.510654 5 Li s + 14 -5.457038 1 Li s 123 -5.094878 7 Li s + 73 3.080966 5 Li s 10 3.037079 1 Li s + 131 2.857007 7 Li s 29 -2.132832 1 Li dzz + 24 -2.119750 1 Li dxx 27 -1.932425 1 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.292633D+00 + MO Center= -4.6D-02, 6.2D-01, 5.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -9.040752 7 Li s 65 8.354376 5 Li s + 131 5.056596 7 Li s 73 -4.678724 5 Li s + 127 -2.817142 7 Li s 69 2.602503 5 Li s + 144 2.080070 7 Li dyy 86 -1.963591 5 Li dyy + 146 1.840870 7 Li dzz 141 1.814967 7 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.312733D+00 + MO Center= -3.2D-01, -1.3D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.579658 1 Li px 124 -1.579508 7 Li px + 28 -1.269209 1 Li dyz 145 1.269274 7 Li dyz + 8 -1.186817 1 Li py 96 1.186913 6 Li py + 26 0.953916 1 Li dxz 114 -0.953894 6 Li dxz + 97 0.935872 6 Li pz 126 -0.935712 7 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.312734D+00 + MO Center= 1.2D-02, -2.6D-02, -2.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.546748 1 Li pz 68 -1.546318 5 Li pz + 25 -1.242758 1 Li dxy 84 1.242821 5 Li dxy + 8 -1.098683 1 Li py 96 1.098501 6 Li py + 67 -1.004116 5 Li py 125 1.003909 7 Li py + 26 0.882992 1 Li dxz 114 -0.883021 6 Li dxz + + Vector 123 Occ=0.000000D+00 E= 1.312735D+00 + MO Center= 3.1D-01, 1.6D-01, 1.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.532060 5 Li px 95 -1.532439 6 Li px + 87 -1.231482 5 Li dyz 97 1.233209 6 Li pz + 116 1.231411 6 Li dyz 126 -1.232963 7 Li pz + 67 -1.133057 5 Li py 125 1.132841 7 Li py + 113 -0.991001 6 Li dxy 142 0.991014 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.323509D+00 + MO Center= -1.1D-05, -1.7D-05, 2.9D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.461070 1 Li dxx 77 0.461042 5 Li dxx + 106 0.461056 6 Li dxx 135 0.461112 7 Li dxx + 21 -0.422793 1 Li dyy 80 -0.422821 5 Li dyy + 109 -0.422817 6 Li dyy 138 -0.422759 7 Li dyy + 37 -0.350171 2 H px 47 -0.350160 3 H px + + Vector 125 Occ=0.000000D+00 E= 1.323509D+00 + MO Center= -4.6D-05, 6.6D-06, 2.8D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.510302 1 Li dzz 82 0.510310 5 Li dzz + 111 0.510304 6 Li dzz 140 0.510289 7 Li dzz + 39 0.387556 2 H pz 49 -0.387562 3 H pz + 59 -0.387540 4 H pz 156 0.387537 8 H pz + 21 -0.288291 1 Li dyy 80 -0.288281 5 Li dyy + + Vector 126 Occ=0.000000D+00 E= 1.373202D+00 + MO Center= -2.9D-01, -1.6D-01, 1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.625026 1 Li dxx 135 -0.625014 7 Li dxx + 28 0.557435 1 Li dyz 145 -0.557446 7 Li dyz + 21 -0.513077 1 Li dyy 109 0.513072 6 Li dyy + 26 -0.457638 1 Li dxz 114 0.457640 6 Li dxz + 22 -0.411741 1 Li dyz 139 0.411746 7 Li dyz + + Vector 127 Occ=0.000000D+00 E= 1.373203D+00 + MO Center= 6.1D-02, -7.4D-02, -3.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.657454 1 Li dzz 82 -0.657425 5 Li dzz + 25 0.586370 1 Li dxy 84 -0.586381 5 Li dxy + 19 -0.433104 1 Li dxy 78 0.433115 5 Li dxy + 21 -0.425860 1 Li dyy 109 0.425840 6 Li dyy + 26 -0.379831 1 Li dxz 114 0.379837 6 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.373203D+00 + MO Center= 2.3D-01, 2.4D-01, 2.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.555094 5 Li dyy 138 0.555082 7 Li dyy + 77 0.546228 5 Li dxx 106 -0.546242 6 Li dxx + 111 0.531335 6 Li dzz 140 -0.531319 7 Li dzz + 85 0.495045 5 Li dxz 143 -0.495049 7 Li dxz + 87 -0.487229 5 Li dyz 116 0.487218 6 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.484552D+00 + MO Center= 3.4D-01, 5.3D-01, 3.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.926615 1 Li s 102 -4.794778 6 Li s + 6 4.527663 1 Li s 131 -2.494084 7 Li s + 94 -2.432197 6 Li s 27 -1.794283 1 Li dyy + 24 -1.722702 1 Li dxx 150 -1.714356 8 H s + 29 -1.696076 1 Li dzz 73 -1.637751 5 Li s + + Vector 130 Occ=0.000000D+00 E= 1.484553D+00 + MO Center= -8.9D-02, 4.8D-02, -5.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.557292 6 Li s 131 -6.701162 7 Li s + 94 3.832885 6 Li s 123 -3.398444 7 Li s + 73 -2.573277 5 Li s 14 1.717144 1 Li s + 117 -1.601028 6 Li dzz 112 -1.472707 6 Li dxx + 146 1.469884 7 Li dzz 43 -1.451347 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.484554D+00 + MO Center= -2.5D-01, -5.8D-01, 2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.625327 5 Li s 131 -5.708897 7 Li s + 65 4.373932 5 Li s 123 -2.894535 7 Li s + 102 -1.889255 6 Li s 86 -1.766782 5 Li dyy + 33 -1.656344 2 H s 83 -1.648083 5 Li dxx + 88 -1.621276 5 Li dzz 144 1.320012 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.531827D+00 + MO Center= -5.1D-05, 1.9D-05, 2.8D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.712998 1 Li s 65 13.712804 5 Li s + 94 13.712974 6 Li s 123 13.713425 7 Li s + 24 -4.544765 1 Li dxx 27 -4.544782 1 Li dyy + 29 -4.544792 1 Li dzz 83 -4.544687 5 Li dxx + 86 -4.544705 5 Li dyy 88 -4.544684 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.641238D+00 + MO Center= 2.4D-05, -5.4D-05, -2.7D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.204817 1 Li s 65 5.203463 5 Li s + 94 5.204832 6 Li s 123 5.202143 7 Li s + 24 -1.753733 1 Li dxx 27 -1.753770 1 Li dyy + 29 -1.753767 1 Li dzz 83 -1.753265 5 Li dxx + 86 -1.753253 5 Li dyy 88 -1.753265 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.682930D+00 + MO Center= -6.5D-02, -9.3D-01, -6.6D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.929870 1 Li s 94 -13.924376 6 Li s + 14 10.830375 1 Li s 102 -10.099650 6 Li s + 24 -6.721677 1 Li dxx 29 -6.719958 1 Li dzz + 27 -6.606380 1 Li dyy 112 6.277238 6 Li dxx + 117 6.275485 6 Li dzz 115 6.144767 6 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.682933D+00 + MO Center= 3.4D-01, 4.1D-02, -2.1D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.074555 5 Li s 94 -10.677297 6 Li s + 73 9.485469 5 Li s 6 -9.244293 1 Li s + 102 -7.746823 6 Li s 123 6.848415 7 Li s + 14 -6.706137 1 Li s 86 -5.947829 5 Li dyy + 83 -5.798402 5 Li dxx 88 -5.810601 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.682941D+00 + MO Center= -2.8D-01, 8.9D-01, 2.8D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 16.306672 7 Li s 65 -11.902811 5 Li s + 131 11.832413 7 Li s 73 -8.636120 5 Li s + 141 -7.327305 7 Li dxx 146 -7.326385 7 Li dzz + 144 -7.244153 7 Li dyy 83 5.380937 5 Li dxx + 88 5.380025 5 Li dzz 86 5.222658 5 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.610478D+00 + MO Center= 4.6D-05, 4.2D-05, 8.2D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.324604 2 H s 43 2.324631 3 H s + 53 2.324645 4 H s 150 2.324684 8 H s + 10 -1.589623 1 Li s 69 -1.589586 5 Li s + 98 -1.589587 6 Li s 127 -1.589653 7 Li s + 32 -1.376534 2 H s 42 -1.376574 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.689786D+00 + MO Center= 7.3D-01, 6.7D-01, 4.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.098021 1 Li s 131 -3.662852 7 Li s + 102 -3.253936 6 Li s 148 -2.255056 8 H s + 149 2.081620 8 H s 150 -1.733840 8 H s + 147 1.404258 8 H s 73 -1.181234 5 Li s + 10 1.071331 1 Li s 51 1.019857 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.689788D+00 + MO Center= 4.2D-02, -4.9D-02, -9.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.873603 7 Li s 102 6.567774 6 Li s + 51 1.914105 4 H s 41 -1.828966 3 H s + 52 -1.766909 4 H s 42 1.688325 3 H s + 53 1.471720 4 H s 43 -1.406248 3 H s + 50 -1.191942 4 H s 40 1.138926 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.689790D+00 + MO Center= -7.8D-01, -6.2D-01, 5.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.147733 5 Li s 102 -3.808380 6 Li s + 131 -2.752404 7 Li s 31 -2.268851 2 H s + 32 2.094391 2 H s 33 -1.744523 2 H s + 14 -1.586948 1 Li s 30 1.412847 2 H s + 69 1.077965 5 Li s 41 1.060567 3 H s + + Vector 141 Occ=0.000000D+00 E= 4.144804D+00 + MO Center= 3.9D-01, 1.8D-01, -1.7D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.356003 5 Li s 102 -2.147690 6 Li s + 69 1.602389 5 Li s 65 -1.108413 5 Li s + 98 -1.025500 6 Li s 32 0.748420 2 H s + 94 0.709379 6 Li s 131 -0.679392 7 Li s + 153 0.567651 8 H pz 55 -0.550821 4 H py + + Vector 142 Occ=0.000000D+00 E= 4.144804D+00 + MO Center= -4.8D-02, 8.2D-02, 3.7D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.001484 7 Li s 102 -2.545246 6 Li s + 127 1.432998 7 Li s 98 -1.215347 6 Li s + 123 -0.991244 7 Li s 73 -0.944635 5 Li s + 94 0.840670 6 Li s 52 0.669305 4 H s + 151 0.612549 8 H px 34 0.577196 2 H px + + Vector 143 Occ=0.000000D+00 E= 4.144804D+00 + MO Center= -3.4D-01, -2.6D-01, -2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.455773 1 Li s 131 -1.730340 7 Li s + 10 1.650138 1 Li s 102 -1.170689 6 Li s + 6 -1.141451 1 Li s 127 -0.826195 7 Li s + 149 0.770749 8 H s 36 0.583058 2 H pz + 123 0.571471 7 Li s 98 -0.559011 6 Li s + + Vector 144 Occ=0.000000D+00 E= 4.147527D+00 + MO Center= 3.2D-01, 4.2D-01, -2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.683921 1 Li py 96 0.683646 6 Li py + 7 0.624495 1 Li px 124 -0.624415 7 Li px + 45 0.581844 3 H py 152 -0.581514 8 H py + 54 -0.531270 4 H px 151 0.531148 8 H px + 97 0.482032 6 Li pz 126 -0.481899 7 Li pz + + Vector 145 Occ=0.000000D+00 E= 4.147528D+00 + MO Center= -2.7D-02, 1.9D-02, 5.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.749906 1 Li pz 68 -0.749519 5 Li pz + 36 -0.638004 2 H pz 153 0.637548 8 H pz + 39 0.493973 2 H pz 156 -0.493628 8 H pz + 66 -0.451771 5 Li px 95 0.451816 6 Li px + 7 -0.418600 1 Li px 124 0.418655 7 Li px + + Vector 146 Occ=0.000000D+00 E= 4.147528D+00 + MO Center= -3.0D-01, -4.4D-01, -3.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.684224 5 Li py 125 -0.684172 7 Li py + 35 0.582058 2 H py 55 -0.582094 4 H py + 66 -0.576434 5 Li px 95 0.576531 6 Li px + 97 -0.574865 6 Li pz 126 0.574655 7 Li pz + 34 -0.490461 2 H px 44 0.490346 3 H px + + Vector 147 Occ=0.000000D+00 E= 4.224505D+00 + MO Center= 5.2D-01, 6.9D-01, 4.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.933851 8 H s 6 1.671402 1 Li s + 42 -0.916530 3 H s 150 -0.851955 8 H s + 94 -0.792243 6 Li s 8 0.677739 1 Li py + 7 0.646279 1 Li px 152 0.642858 8 H py + 9 0.632935 1 Li pz 151 0.615458 8 H px + + Vector 148 Occ=0.000000D+00 E= 4.224507D+00 + MO Center= -3.2D-01, 1.6D-01, -6.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.714212 3 H s 94 1.481614 6 Li s + 52 -1.240480 4 H s 123 -1.072180 7 Li s + 43 -0.755180 3 H s 32 -0.745643 2 H s + 65 -0.644492 5 Li s 97 -0.640823 6 Li pz + 46 -0.604476 3 H pz 95 -0.594511 6 Li px + + Vector 149 Occ=0.000000D+00 E= 4.224507D+00 + MO Center= -2.0D-01, -8.4D-01, 1.9D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.755781 2 H s 65 1.517585 5 Li s + 52 -1.398513 4 H s 123 -1.208714 7 Li s + 33 -0.773470 2 H s 67 -0.668394 5 Li py + 35 -0.629423 2 H py 53 0.616130 4 H s + 125 0.592376 7 Li py 66 -0.558747 5 Li px + + Vector 150 Occ=0.000000D+00 E= 4.226540D+00 + MO Center= -9.1D-05, -4.8D-05, -5.7D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.516434 2 H py 45 -0.516453 3 H py + 55 0.516257 4 H py 152 -0.516258 8 H py + 38 -0.438502 2 H py 48 0.438521 3 H py + 58 -0.438348 4 H py 155 0.438350 8 H py + 34 -0.384914 2 H px 44 -0.384860 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.226540D+00 + MO Center= -7.9D-05, -2.8D-05, -2.4D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.520488 2 H pz 46 -0.520391 3 H pz + 56 -0.520312 4 H pz 153 0.520236 8 H pz + 39 -0.441947 2 H pz 49 0.441861 3 H pz + 59 0.441792 4 H pz 156 -0.441727 8 H pz + 34 0.373897 2 H px 44 0.373998 3 H px + + Vector 152 Occ=0.000000D+00 E= 4.268129D+00 + MO Center= -6.3D-05, -6.3D-05, -2.3D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.203877 2 H s 43 1.203853 3 H s + 53 1.203853 4 H s 150 1.203803 8 H s + 6 1.093730 1 Li s 32 -1.090724 2 H s + 42 -1.090677 3 H s 52 -1.090676 4 H s + 65 1.093594 5 Li s 94 1.093629 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.483677D+00 + MO Center= -7.6D-01, 4.5D-01, 3.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.822666 7 Li s 131 -1.712399 7 Li s + 6 -1.666186 1 Li s 118 -1.366043 7 Li s + 119 1.324514 7 Li s 14 1.010274 1 Li s + 127 -0.858875 7 Li s 65 -0.847157 5 Li s + 1 0.806352 1 Li s 2 -0.781836 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.483678D+00 + MO Center= 8.1D-01, -3.5D-01, 3.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.799026 6 Li s 65 -1.793442 5 Li s + 102 -1.697918 6 Li s 89 -1.354591 6 Li s + 90 1.313406 6 Li s 73 1.088120 5 Li s + 60 0.867940 5 Li s 98 -0.851660 6 Li s + 61 -0.841554 5 Li s 106 -0.621426 6 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.483678D+00 + MO Center= -4.7D-02, -9.4D-02, -7.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.377967 1 Li s 65 -2.175709 5 Li s + 14 -1.443000 1 Li s 73 1.319695 5 Li s + 1 -1.150818 1 Li s 2 1.115833 1 Li s + 60 1.052937 5 Li s 61 -1.020924 5 Li s + 94 -0.858841 6 Li s 10 -0.723598 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.654847D+00 + MO Center= -1.6D-06, -5.3D-06, -2.8D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.980625 1 Li s 65 0.980634 5 Li s + 94 0.980633 6 Li s 123 0.980619 7 Li s + 1 -0.766433 1 Li s 60 -0.766427 5 Li s + 89 -0.766429 6 Li s 118 -0.766427 7 Li s + 2 0.698468 1 Li s 61 0.698461 5 Li s center of mass -------------- - x = -0.00000019 y = -0.00000021 z = -0.00000009 + x = -0.00000190 y = -0.00000146 z = -0.00000051 moments of inertia (a.u.) ------------------ - 218.754832006597 0.000029514542 -0.000005378464 - 0.000029514542 218.754839074520 -0.000004884988 - -0.000005378464 -0.000004884988 218.754843869970 + 219.506469597714 -0.000062210071 -0.000081086387 + -0.000062210071 219.506422154867 -0.000040980341 + -0.000081086387 -0.000040980341 219.506390814219 Multipole analysis of the density --------------------------------- @@ -13256,20 +24282,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000000 0.000000 -0.000002 - 1 0 1 0 -0.000001 0.000000 0.000000 -0.000002 - 1 0 0 1 -0.000002 -0.000001 -0.000001 -0.000001 + 1 1 0 0 0.000013 0.000017 0.000017 -0.000020 + 1 0 1 0 -0.000018 -0.000001 -0.000001 -0.000016 + 1 0 0 1 -0.000027 -0.000010 -0.000010 -0.000006 - 2 2 0 0 -16.540022 -36.220284 -36.220284 55.900547 - 2 1 1 0 0.000033 0.000023 0.000023 -0.000012 - 2 1 0 1 -0.000001 -0.000003 -0.000003 0.000006 - 2 0 2 0 -16.540024 -36.220285 -36.220285 55.900546 - 2 0 1 1 -0.000004 -0.000005 -0.000005 0.000006 - 2 0 0 2 -16.539910 -36.220229 -36.220229 55.900547 + 2 2 0 0 -16.688218 -36.388268 -36.388268 56.088318 + 2 1 1 0 0.000101 0.000032 0.000032 0.000038 + 2 1 0 1 0.000101 0.000022 0.000022 0.000057 + 2 0 2 0 -16.688288 -36.388309 -36.388309 56.088331 + 2 0 1 1 -0.000040 -0.000047 -0.000047 0.000053 + 2 0 0 2 -16.688204 -36.388272 -36.388272 56.088340 Line search: - step= 1.00 grad=-6.3D-06 hess= 3.1D-06 energy= -30.253837 mode=accept - new step= 1.00 predicted energy= -30.253837 + step= 1.00 grad=-5.0D-05 hess= 1.6D-05 energy= -30.253993 mode=downhill + new step= 1.55 predicted energy= -30.253998 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 6 @@ -13283,14 +24317,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96437704 -0.96437699 -0.96437702 - 2 h 1.0000 -1.05989023 -1.05989028 1.05989040 - 3 h 1.0000 -1.05989067 1.05989050 -1.05989077 - 4 h 1.0000 1.05989044 -1.05989078 -1.05989084 - 5 li 3.0000 0.96437681 0.96437675 -0.96437705 - 6 li 3.0000 0.96437709 -0.96437735 0.96437692 - 7 li 3.0000 -0.96437737 0.96437702 0.96437691 - 8 h 1.0000 1.05989091 1.05989105 1.05989132 + 1 li 3.0000 -0.96506027 -0.96506096 -0.96506072 + 2 h 1.0000 -1.05856832 -1.05856723 1.05856710 + 3 h 1.0000 -1.05856977 1.05856843 -1.05856820 + 4 h 1.0000 1.05856907 -1.05857059 -1.05857052 + 5 li 3.0000 0.96505814 0.96505931 -0.96505969 + 6 li 3.0000 0.96505792 -0.96506039 0.96506029 + 7 li 3.0000 -0.96506107 0.96505797 0.96505872 + 8 h 1.0000 1.05857424 1.05857338 1.05857289 Atomic Mass ----------- @@ -13299,13 +24333,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.7365696475 + Effective nuclear repulsion energy (a.u.) 22.7348649625 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000020731 -0.0000023091 -0.0000011292 + -0.0000200957 -0.0000155552 -0.0000055074 NWChem DFT Module @@ -13314,64 +24348,6 @@ task dft frequencies numerical - 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 = -30.253837108946 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.822408 -1.822408 -1.822408 -0.000023 -0.000023 -0.000023 - 2 h -2.002902 -2.002902 2.002902 0.000002 0.000002 -0.000002 - 3 h -2.002903 2.002903 -2.002903 0.000002 -0.000002 0.000002 - 4 h 2.002903 -2.002903 -2.002903 -0.000002 0.000002 0.000002 - 5 li 1.822408 1.822408 -1.822408 0.000023 0.000023 -0.000023 - 6 li 1.822408 -1.822409 1.822408 0.000023 -0.000023 0.000023 - 7 li -1.822409 1.822408 1.822408 -0.000023 0.000023 0.000023 - 8 h 2.002903 2.002904 2.002904 -0.000002 -0.000002 -0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 6.27 | - ---------------------------------------- - | WALL | 0.01 | 6.28 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -30.25383711 -3.3D-06 0.00002 0.00002 0.00228 0.00318 323.7 - ok ok - - - NWChem DFT Module - ----------------- - - - - Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -13397,9 +24373,9 @@ 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 -------------- @@ -13424,7 +24400,7 @@ 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. @@ -13436,960 +24412,1636 @@ 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: 321.3 - Time prior to 1st pass: 321.3 + Time after variat. SCF: 42.3 + Time prior to 1st pass: 42.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/metagga_dat.gridpts.00 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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000225519196 + Grid integrated density: 16.000225963203 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750794 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -30.2538370819 -5.30D+01 3.61D-05 2.03D-07 324.5 - Grid integrated density: 16.000225568340 + d= 0,ls=0.0,diis 1 -30.2539932967 -5.30D+01 4.94D-05 9.59D-06 42.6 + Grid integrated density: 16.000225959095 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -30.2538370874 -5.49D-09 2.61D-05 1.03D-07 327.7 - Grid integrated density: 16.000225504944 + d= 0,ls=0.0,diis 2 -30.2539996025 -6.31D-06 1.69D-04 3.77D-06 42.9 + Grid integrated density: 16.000225690022 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -30.2538371176 -3.02D-08 1.83D-05 1.73D-08 330.8 - Grid integrated density: 16.000225522576 + d= 0,ls=0.0,diis 3 -30.2539948278 4.77D-06 8.07D-05 9.38D-07 43.2 + Grid integrated density: 16.000225813551 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -30.2538371242 -6.61D-09 2.14D-05 2.19D-10 334.0 - Grid integrated density: 16.000225521197 + d= 0,ls=0.0,diis 4 -30.2539955248 -6.97D-07 2.79D-05 2.91D-08 43.5 + Grid integrated density: 16.000225782244 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -30.2538371244 -2.12D-10 1.48D-05 5.89D-11 337.2 - Grid integrated density: 16.000225521225 + d= 0,ls=0.0,diis 5 -30.2539955306 -5.85D-09 1.13D-05 5.75D-10 43.8 + Grid integrated density: 16.000225786459 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -30.2538371244 -4.28D-11 1.64D-05 1.63D-11 340.3 - Grid integrated density: 16.000225521064 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -30.2538371246 -1.74D-10 1.77D-06 7.82D-11 343.5 + d= 0,ls=0.0,diis 6 -30.2539955308 -1.94D-10 2.32D-06 4.96D-11 44.1 - Total DFT energy = -30.253837124594 - One electron energy = -87.089668289701 - Coulomb energy = 40.499838974923 - Exchange-Corr. energy = -6.404712019726 - Nuclear repulsion energy = 22.740704209910 + Total DFT energy = -30.253995530791 + One electron energy = -87.072019289405 + Coulomb energy = 40.487304004348 + Exchange-Corr. energy = -6.404145208271 + Nuclear repulsion energy = 22.734864962538 - Numeric. integr. density = 16.000225521064 + Numeric. integr. density = 16.000225786459 - Total iterative time = 22.2s + Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.614601D+00 - MO Center= 9.1D-06, -3.0D-06, -3.8D-05, r^2= 2.9D+00 + Vector 1 Occ=2.000000D+00 E=-1.614996D+00 + MO Center= 1.3D-05, -1.3D-04, 8.1D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.292327 1 Li s 60 0.292329 5 Li s - 89 0.292319 6 Li s 118 0.292315 7 Li s - 2 0.218784 1 Li s 61 0.218786 5 Li s - 90 0.218779 6 Li s 119 0.218776 7 Li s + 1 0.292345 1 Li s 60 0.292310 5 Li s + 89 0.292352 6 Li s 118 0.292309 7 Li s + 2 0.218786 1 Li s 61 0.218761 5 Li s + 90 0.218791 6 Li s 119 0.218759 7 Li s + 6 0.050707 1 Li s 65 0.050704 5 Li s - Vector 2 Occ=2.000000D+00 E=-1.613706D+00 - MO Center= 2.7D-01, 2.6D-01, -9.2D-01, r^2= 1.9D+00 + Vector 2 Occ=2.000000D+00 E=-1.614110D+00 + MO Center= 1.4D-01, -9.5D-01, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.464382 5 Li s 1 -0.347954 1 Li s - 61 0.341297 5 Li s 2 -0.255728 1 Li s + 89 0.442585 6 Li s 1 -0.382366 1 Li s + 90 0.325224 6 Li s 2 -0.280973 1 Li s + 102 0.133164 6 Li s 14 -0.114924 1 Li s + 98 0.051784 6 Li s 10 -0.044715 1 Li s + 112 -0.043288 6 Li dxx 117 -0.043296 6 Li dzz - Vector 3 Occ=2.000000D+00 E=-1.613706D+00 - MO Center= 2.1D-01, -7.0D-01, 9.0D-02, r^2= 2.4D+00 + Vector 3 Occ=2.000000D+00 E=-1.614110D+00 + MO Center= -2.2D-02, -2.9D-03, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.417801 6 Li s 1 -0.348787 1 Li s - 90 0.307062 6 Li s 2 -0.256340 1 Li s - 60 -0.185042 5 Li s + 1 0.333295 1 Li s 60 -0.326576 5 Li s + 118 -0.254564 7 Li s 89 0.247770 6 Li s + 2 0.244914 1 Li s 61 -0.239977 5 Li s + 119 -0.187061 7 Li s 90 0.182068 6 Li s + 14 0.100283 1 Li s 73 -0.098307 5 Li s - Vector 4 Occ=2.000000D+00 E=-1.613706D+00 - MO Center= -4.8D-01, 4.4D-01, 8.3D-01, r^2= 1.8D+00 + Vector 4 Occ=2.000000D+00 E=-1.614110D+00 + MO Center= -1.2D-01, 9.6D-01, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.492501 7 Li s 119 0.361963 7 Li s - 89 -0.279475 6 Li s 90 -0.205399 6 Li s + 118 0.438711 7 Li s 60 -0.387494 5 Li s + 119 0.322377 7 Li s 61 -0.284741 5 Li s + 131 0.132060 7 Li s 73 -0.116492 5 Li s + 127 0.051338 7 Li s 69 -0.045318 5 Li s + 141 -0.042917 7 Li dxx 146 -0.042917 7 Li dzz - Vector 5 Occ=2.000000D+00 E=-1.892565D-01 - MO Center= -9.2D-07, -8.1D-07, -1.3D-06, r^2= 3.8D+00 + Vector 5 Occ=2.000000D+00 E=-1.898008D-01 + MO Center= -8.5D-06, -6.5D-06, -2.1D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.158336 1 Li s 65 0.158334 5 Li s - 94 0.158343 6 Li s 123 0.158334 7 Li s + 6 0.160307 1 Li s 65 0.160300 5 Li s + 94 0.160301 6 Li s 123 0.160302 7 Li s + 32 0.122910 2 H s 42 0.122907 3 H s + 52 0.122909 4 H s 149 0.122907 8 H s + 31 0.120873 2 H s 41 0.120872 3 H s - Vector 6 Occ=2.000000D+00 E=-1.345101D-01 - MO Center= 8.1D-02, -7.9D-02, -9.3D-01, r^2= 4.1D+00 + Vector 6 Occ=2.000000D+00 E=-1.349066D-01 + MO Center= -6.6D-01, -6.5D-01, 5.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.279462 4 H s 42 0.256453 3 H s - 127 -0.229035 7 Li s 98 0.210141 6 Li s - 51 -0.201903 4 H s 41 0.185281 3 H s + 69 0.358248 5 Li s 32 0.332603 2 H s + 31 0.234489 2 H s 73 0.155705 5 Li s + 30 0.149343 2 H s 98 -0.144676 6 Li s + 65 -0.141183 5 Li s 127 -0.141300 7 Li s + 42 -0.134266 3 H s 52 -0.131138 4 H s - Vector 7 Occ=2.000000D+00 E=-1.345101D-01 - MO Center= -3.5D-01, -2.0D-01, 3.9D-02, r^2= 4.8D+00 + Vector 7 Occ=2.000000D+00 E=-1.349065D-01 + MO Center= -9.2D-02, 1.1D-01, -9.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242162 2 H s 42 -0.200168 3 H s - 69 0.198892 5 Li s 31 0.174929 2 H s - 52 -0.170356 4 H s 98 -0.164364 6 Li s + 98 0.309559 6 Li s 42 0.287282 3 H s + 127 -0.277787 7 Li s 52 -0.257807 4 H s + 41 0.202532 3 H s 51 -0.181752 4 H s + 102 0.135140 6 Li s 40 0.128990 3 H s + 94 -0.121928 6 Li s 131 -0.121595 7 Li s - Vector 8 Occ=2.000000D+00 E=-1.345100D-01 - MO Center= 2.6D-01, 2.8D-01, 8.9D-01, r^2= 4.0D+00 + Vector 8 Occ=2.000000D+00 E=-1.349063D-01 + MO Center= 7.6D-01, 5.5D-01, 4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.302355 8 H s 10 0.248419 1 Li s - 32 -0.222418 2 H s 148 0.218409 8 H s - 69 -0.182710 5 Li s 31 -0.160669 2 H s + 10 0.352176 1 Li s 149 0.326997 8 H s + 148 0.230540 8 H s 127 -0.183740 7 Li s + 52 -0.170631 4 H s 14 0.152113 1 Li s + 147 0.146827 8 H s 6 -0.138792 1 Li s + 51 -0.120297 4 H s 98 -0.119096 6 Li s - Vector 9 Occ=0.000000D+00 E=-4.028411D-02 - MO Center= -1.0D-05, 2.2D-05, 1.7D-04, r^2= 2.9D+01 + Vector 9 Occ=0.000000D+00 E=-5.205228D-02 + MO Center= 1.3D-05, -7.5D-05, 1.5D-04, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.194071 5 Li s 102 0.194682 6 Li s - 131 0.194017 7 Li s 14 0.192556 1 Li s - 6 0.162335 1 Li s 65 0.162311 5 Li s - 94 0.162339 6 Li s 123 0.162346 7 Li s + 11 0.307374 1 Li px 12 0.307431 1 Li py + 13 0.307304 1 Li pz 70 -0.307347 5 Li px + 71 -0.307281 5 Li py 72 0.307241 5 Li pz + 99 -0.307567 6 Li px 100 0.307612 6 Li py + 101 -0.307643 6 Li pz 128 0.307445 7 Li px - Vector 10 Occ=0.000000D+00 E=-3.154322D-02 - MO Center= -7.4D-02, 7.2D-02, 1.8D+00, r^2= 2.8D+01 + Vector 10 Occ=0.000000D+00 E=-4.476713D-02 + MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.252492 7 Li s 102 5.041395 6 Li s - 127 1.534739 7 Li s 98 -1.473004 6 Li s - 129 -0.603922 7 Li py 128 0.600658 7 Li px - 100 -0.586300 6 Li py 99 0.583012 6 Li px - 133 0.498010 7 Li py 132 -0.494453 7 Li px + 98 4.343429 6 Li s 102 -3.833365 6 Li s + 10 -1.645863 1 Li s 127 -1.567700 7 Li s + 14 1.418428 1 Li s 131 1.422241 7 Li s + 99 -1.312639 6 Li px 101 -1.273713 6 Li pz + 100 1.266414 6 Li py 69 -1.129860 5 Li s - Vector 11 Occ=0.000000D+00 E=-3.154196D-02 - MO Center= 7.9D-01, 6.7D-01, -1.6D-01, r^2= 3.0D+01 + Vector 11 Occ=0.000000D+00 E=-4.476662D-02 + MO Center= -2.0D+00, -8.4D-03, -8.7D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.038530 5 Li s 102 -3.592467 6 Li s - 131 -3.337434 7 Li s 14 1.891473 1 Li s - 69 -1.471245 5 Li s 98 1.049510 6 Li s - 127 0.975689 7 Li s 72 -0.641109 5 Li pz - 10 -0.553497 1 Li s 76 0.546457 5 Li pz + 10 3.562450 1 Li s 127 -3.550452 7 Li s + 14 -3.168667 1 Li s 131 3.094852 7 Li s + 12 1.164069 1 Li py 129 1.161174 7 Li py + 13 1.153970 1 Li pz 130 1.150940 7 Li pz + 11 0.842141 1 Li px 128 -0.837691 7 Li px - Vector 12 Occ=0.000000D+00 E=-3.154186D-02 - MO Center= -7.2D-01, -7.4D-01, -1.6D+00, r^2= 2.7D+01 + Vector 12 Occ=0.000000D+00 E=-4.476646D-02 + MO Center= 8.3D-01, 1.4D+00, -1.4D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.023765 1 Li s 73 -3.803452 5 Li s - 10 -1.755376 1 Li s 102 -1.205214 6 Li s - 69 1.107115 5 Li s 131 -1.015057 7 Li s - 11 -0.660484 1 Li px 12 -0.654475 1 Li py - 13 -0.572061 1 Li pz 15 0.537494 1 Li px + 69 4.206387 5 Li s 73 -3.711310 5 Li s + 127 -1.976163 7 Li s 10 -1.893798 1 Li s + 131 1.770664 7 Li s 14 1.634854 1 Li s + 70 -1.339057 5 Li px 72 1.199777 5 Li pz + 71 -1.192673 5 Li py 128 -0.812423 7 Li px - Vector 13 Occ=0.000000D+00 E=-1.306936D-02 - MO Center= 7.7D-07, 7.5D-04, -1.2D-04, r^2= 4.2D+01 + Vector 13 Occ=0.000000D+00 E=-2.310257D-02 + MO Center= 2.9D-01, 1.6D+00, 3.4D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.518990 1 Li py 75 0.519801 5 Li py - 104 -0.518564 6 Li py 133 0.519793 7 Li py - 15 0.488064 1 Li px 74 -0.488201 5 Li px - 103 -0.488645 6 Li px 132 0.487935 7 Li px - 12 -0.258890 1 Li py 71 0.259168 5 Li py + 14 -1.497419 1 Li s 150 -1.442476 8 H s + 10 1.408898 1 Li s 43 1.177700 3 H s + 102 1.163002 6 Li s 98 -1.155335 6 Li s + 128 0.633734 7 Li px 72 0.619566 5 Li pz + 16 -0.596103 1 Li py 104 0.574042 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.306793D-02 - MO Center= 3.3D-06, 1.6D-04, 7.1D-03, r^2= 4.2D+01 + Vector 14 Occ=0.000000D+00 E=-2.310230D-02 + MO Center= -1.2D+00, -3.2D-01, 6.3D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.586370 6 Li pz 134 -0.586481 7 Li pz - 17 0.576689 1 Li pz 76 0.576602 5 Li pz - 15 -0.319223 1 Li px 74 0.319402 5 Li px - 103 0.316292 6 Li px 132 -0.316129 7 Li px - 101 -0.291707 6 Li pz 130 -0.291745 7 Li pz + 73 1.457071 5 Li s 33 1.443364 2 H s + 69 -1.412493 5 Li s 43 -1.018218 3 H s + 102 -1.016871 6 Li s 98 0.997867 6 Li s + 14 -0.647896 1 Li s 129 0.646808 7 Li py + 150 -0.605107 8 H s 13 -0.595806 1 Li pz - Vector 15 Occ=0.000000D+00 E=-1.250406D-02 - MO Center= 6.7D-01, 6.9D-01, 1.8D+00, r^2= 4.4D+01 + Vector 15 Occ=0.000000D+00 E=-2.310154D-02 + MO Center= 9.4D-01, -1.2D+00, -9.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.590716 1 Li s 73 -3.156682 5 Li s - 10 1.532022 1 Li s 69 -1.050342 5 Li s - 102 -0.771357 6 Li s 150 -0.725234 8 H s - 131 -0.662560 7 Li s 132 0.600524 7 Li px - 104 0.593320 6 Li py 33 0.496387 2 H s + 53 1.614118 4 H s 127 -1.582691 7 Li s + 131 1.577135 7 Li s 73 -0.753012 5 Li s + 33 -0.711690 2 H s 69 0.693616 5 Li s + 11 -0.679710 1 Li px 101 0.679617 6 Li pz + 71 0.664279 5 Li py 133 -0.531174 7 Li py - Vector 16 Occ=0.000000D+00 E=-1.250370D-02 - MO Center= -7.1D-01, -6.5D-01, 1.2D-01, r^2= 4.7D+01 + Vector 16 Occ=0.000000D+00 E=-2.212203D-02 + MO Center= 3.2D-04, -8.8D-05, 8.4D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.710576 5 Li s 102 -2.741254 6 Li s - 131 -2.649594 7 Li s 14 1.680570 1 Li s - 69 1.250275 5 Li s 98 -0.923964 6 Li s - 127 -0.893786 7 Li s 17 0.637690 1 Li pz - 33 -0.593998 2 H s 10 0.569221 1 Li s + 76 0.550025 5 Li pz 134 -0.547781 7 Li pz + 17 0.543042 1 Li pz 105 -0.541148 6 Li pz + 13 0.353362 1 Li pz 72 0.354729 5 Li pz + 101 -0.353206 6 Li pz 130 -0.354202 7 Li pz + 15 -0.286951 1 Li px 103 0.287650 6 Li px - Vector 17 Occ=0.000000D+00 E=-1.250256D-02 - MO Center= 4.0D-02, -3.9D-02, -1.9D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-2.212202D-02 + MO Center= 3.1D-04, -2.0D-04, 7.7D-05, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.897290 7 Li s 102 3.818362 6 Li s - 127 -1.336498 7 Li s 98 1.309510 6 Li s - 53 0.637304 4 H s 43 -0.624472 3 H s - 75 0.561127 5 Li py 15 -0.555465 1 Li px - 16 0.554891 1 Li py 74 -0.549319 5 Li px + 133 0.483952 7 Li py 75 0.480258 5 Li py + 104 -0.478775 6 Li py 15 0.471023 1 Li px + 16 -0.472751 1 Li py 74 -0.465497 5 Li px + 103 -0.463883 6 Li px 132 0.463189 7 Li px + 71 0.311281 5 Li py 129 0.312010 7 Li py - Vector 18 Occ=0.000000D+00 E= 4.600479D-04 - MO Center= -4.6D-05, 1.8D-04, 4.1D-04, r^2= 5.9D+01 + Vector 18 Occ=0.000000D+00 E=-4.939581D-03 + MO Center= 3.0D-04, -5.3D-04, 2.4D-05, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.510997 6 Li s 131 0.511950 7 Li s - 14 0.493416 1 Li s 73 0.490852 5 Li s - 33 -0.425254 2 H s 43 -0.425249 3 H s - 53 -0.425275 4 H s 150 -0.425258 8 H s - 11 0.358950 1 Li px 12 0.358953 1 Li py + 33 1.848714 2 H s 43 1.848644 3 H s + 53 1.848671 4 H s 150 1.848480 8 H s + 12 -1.022634 1 Li py 13 -1.023207 1 Li pz + 70 1.022295 5 Li px 71 1.022598 5 Li py + 99 1.022494 6 Li px 100 -1.021682 6 Li py - Vector 19 Occ=0.000000D+00 E= 7.298093D-03 - MO Center= -2.1D-01, 1.8D-01, 3.5D+00, r^2= 6.7D+01 + Vector 19 Occ=0.000000D+00 E=-2.224939D-03 + MO Center= -9.3D-03, 5.8D-02, -1.3D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.405554 7 Li s 102 29.807544 6 Li s - 132 -4.531841 7 Li px 133 4.490829 7 Li py - 104 4.381241 6 Li py 103 -4.306307 6 Li px - 134 3.004108 7 Li pz 105 -2.727567 6 Li pz - 14 0.983348 1 Li s 74 -0.961304 5 Li px + 17 3.441275 1 Li pz 75 -3.414822 5 Li py + 76 -3.219158 5 Li pz 133 3.205567 7 Li py + 16 -2.832602 1 Li py 105 2.839567 6 Li pz + 104 2.623924 6 Li py 134 -2.618006 7 Li pz + 102 -1.418753 6 Li s 13 1.304887 1 Li pz - Vector 20 Occ=0.000000D+00 E= 7.303713D-03 - MO Center= 2.2D+00, 1.9D+00, -8.5D-01, r^2= 7.0D+01 + Vector 20 Occ=0.000000D+00 E=-2.223557D-03 + MO Center= -4.1D-01, -9.4D-02, 6.4D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 33.587461 5 Li s 102 -20.038908 6 Li s - 131 -18.219879 7 Li s 76 4.995579 5 Li pz - 14 4.673354 1 Li s 75 -3.958207 5 Li py - 74 -3.911861 5 Li px 105 3.392139 6 Li pz - 134 3.229046 7 Li pz 104 -2.714114 6 Li py + 132 -4.204268 7 Li px 15 4.034143 1 Li px + 16 -3.073862 1 Li py 104 3.062416 6 Li py + 75 2.224980 5 Li py 133 -2.233041 7 Li py + 105 1.812933 6 Li pz 134 -1.799622 7 Li pz + 128 -1.594657 7 Li px 11 1.554281 1 Li px - Vector 21 Occ=0.000000D+00 E= 7.304314D-03 - MO Center= -2.0D+00, -2.2D+00, -2.9D+00, r^2= 6.2D+01 + Vector 21 Occ=0.000000D+00 E=-2.222809D-03 + MO Center= 4.2D-01, 3.0D-02, 5.3D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.295472 1 Li s 73 -16.863683 5 Li s - 102 -10.910422 6 Li s 131 -9.519964 7 Li s - 17 4.861218 1 Li pz 15 4.721368 1 Li px - 16 4.700293 1 Li py 74 2.593007 5 Li px - 75 2.537354 5 Li py 103 2.212936 6 Li px + 74 4.153610 5 Li px 103 -4.145075 6 Li px + 105 2.848481 6 Li pz 134 -2.860441 7 Li pz + 17 -2.473353 1 Li pz 76 2.459621 5 Li pz + 75 -1.694444 5 Li py 133 1.673046 7 Li py + 70 1.588225 5 Li px 99 -1.585435 6 Li px - Vector 22 Occ=0.000000D+00 E= 7.617261D-03 - MO Center= 1.6D-01, 1.6D-01, 6.1D-01, r^2= 6.6D+01 + Vector 22 Occ=0.000000D+00 E= 2.856517D-03 + MO Center= 1.5D-02, 1.5D-05, 6.9D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.487036 6 Li pz 134 -5.485537 7 Li pz - 75 -3.936616 5 Li py 74 3.905213 5 Li px - 133 3.736998 7 Li py 103 -3.710989 6 Li px - 16 -1.512508 1 Li py 15 1.483392 1 Li px - 104 1.312728 6 Li py 132 -1.289173 7 Li px + 33 2.534440 2 H s 43 2.533484 3 H s + 53 2.535244 4 H s 150 2.535503 8 H s + 103 1.158643 6 Li px 74 1.145431 5 Li px + 104 -1.150171 6 Li py 105 1.149071 6 Li pz + 75 1.133487 5 Li py 76 -1.135963 5 Li pz - Vector 23 Occ=0.000000D+00 E= 7.617712D-03 - MO Center= -2.2D-01, -7.3D-02, 6.8D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E= 4.790090D-03 + MO Center= 3.4D+00, 4.2D-02, -5.3D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 4.914744 1 Li px 132 -4.804673 7 Li px - 16 -4.369919 1 Li py 104 4.303699 6 Li py - 133 -3.247945 7 Li py 75 3.181383 5 Li py - 103 2.749852 6 Li px 74 -2.639452 5 Li px - 105 1.763718 6 Li pz 134 -1.761275 7 Li pz + 73 21.052856 5 Li s 102 -20.757072 6 Li s + 75 -3.096387 5 Li py 76 3.107221 5 Li pz + 104 -3.078552 6 Li py 105 3.057098 6 Li pz + 74 -2.421855 5 Li px 103 2.367957 6 Li px + 16 -0.709392 1 Li py 134 0.703803 7 Li pz - Vector 24 Occ=0.000000D+00 E= 7.618433D-03 - MO Center= 8.0D-02, -5.8D-02, -3.3D-01, r^2= 6.6D+01 + Vector 24 Occ=0.000000D+00 E= 4.792392D-03 + MO Center= -8.5D-01, -2.1D+00, -2.0D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.493461 1 Li pz 76 -5.469670 5 Li pz - 16 -3.350497 1 Li py 74 -3.234070 5 Li px - 104 3.168721 6 Li py 103 3.071734 6 Li px - 75 -2.671670 5 Li py 15 -2.522929 1 Li px - 133 2.489776 7 Li py 132 2.360665 7 Li px + 14 23.010608 1 Li s 102 -12.919635 6 Li s + 73 -12.435910 5 Li s 15 3.486291 1 Li px + 17 2.992943 1 Li pz 16 2.974448 1 Li py + 131 2.346219 7 Li s 103 2.318230 6 Li px + 74 2.264126 5 Li px 105 1.833571 6 Li pz - Vector 25 Occ=0.000000D+00 E= 1.213367D-02 - MO Center= -7.9D-04, -1.4D-03, -1.3D-02, r^2= 6.8D+01 + Vector 25 Occ=0.000000D+00 E= 4.801119D-03 + MO Center= -2.6D+00, 2.1D+00, 2.1D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.831715 2 H s 43 1.832350 3 H s - 53 1.832395 4 H s 150 1.831574 8 H s - 17 -1.323994 1 Li pz 76 -1.317529 5 Li pz - 15 -1.302419 1 Li px 16 -1.303157 1 Li py - 74 1.292196 5 Li px 75 1.291638 5 Li py + 131 24.744642 7 Li s 14 -10.326545 1 Li s + 102 -7.254678 6 Li s 73 -7.163319 5 Li s + 133 -3.442727 7 Li py 134 -3.437363 7 Li pz + 132 3.334625 7 Li px 16 -1.777647 1 Li py + 17 -1.774386 1 Li pz 104 -1.410753 6 Li py - Vector 26 Occ=0.000000D+00 E= 1.863561D-02 - MO Center= 8.1D-05, 6.2D-04, -2.1D-04, r^2= 5.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.371462D-02 + MO Center= -1.7D+00, 1.2D-01, -1.1D-01, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.831957 5 Li py 133 0.830364 7 Li py - 16 -0.822071 1 Li py 104 -0.818619 6 Li py - 15 0.778840 1 Li px 103 -0.782271 6 Li px - 74 -0.776018 5 Li px 132 0.775394 7 Li px - 12 0.437618 1 Li py 71 -0.436571 5 Li py + 102 -95.458707 6 Li s 73 89.091714 5 Li s + 105 10.860169 6 Li pz 104 -10.763833 6 Li py + 76 10.404559 5 Li pz 75 -10.327331 5 Li py + 98 -7.597134 6 Li s 69 7.071881 5 Li s + 103 6.974334 6 Li px 74 -5.960133 5 Li px - Vector 27 Occ=0.000000D+00 E= 1.863986D-02 - MO Center= 1.6D-04, 4.7D-05, 7.2D-03, r^2= 5.1D+01 + Vector 27 Occ=0.000000D+00 E= 1.379371D-02 + MO Center= 1.8D-01, 6.6D-01, 8.9D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.982788 6 Li pz 134 0.983554 7 Li pz - 17 -0.870335 1 Li pz 76 -0.867508 5 Li pz - 74 -0.532209 5 Li px 15 0.527241 1 Li px - 13 0.496816 1 Li pz 72 0.497442 5 Li pz - 101 -0.483710 6 Li pz 130 -0.483559 7 Li pz + 14 91.933634 1 Li s 73 -65.705185 5 Li s + 102 -56.754853 6 Li s 131 30.527953 7 Li s + 15 11.915976 1 Li px 74 10.073359 5 Li px + 103 9.449795 6 Li px 16 8.009488 1 Li py + 17 7.611203 1 Li pz 132 7.618036 7 Li px - Vector 28 Occ=0.000000D+00 E= 1.930025D-02 - MO Center= 3.0D-01, 3.0D-01, 1.4D+00, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E= 1.390920D-02 + MO Center= 1.6D+00, -7.9D-01, -7.8D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 103.987439 1 Li s 73 -84.318831 5 Li s - 15 11.577551 1 Li px 16 11.536767 1 Li py - 102 -10.290069 6 Li s 74 10.180846 5 Li px - 75 10.141243 5 Li py 131 -9.380022 7 Li s - 17 8.243188 1 Li pz 76 -5.110497 5 Li pz + 131 107.768146 7 Li s 14 -64.567853 1 Li s + 73 -22.146683 5 Li s 102 -21.053600 6 Li s + 133 -11.376861 7 Li py 134 -11.416061 7 Li pz + 132 9.469196 7 Li px 127 8.510262 7 Li s + 17 -8.404623 1 Li pz 16 -8.344116 1 Li py - Vector 29 Occ=0.000000D+00 E= 1.931690D-02 - MO Center= -3.3D-01, -2.7D-01, 3.8D-02, r^2= 8.2D+01 + Vector 29 Occ=0.000000D+00 E= 1.701277D-02 + MO Center= -2.1D-04, 2.8D-03, 1.8D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 80.387145 5 Li s 102 -68.022929 6 Li s - 131 -64.964757 7 Li s 14 52.595326 1 Li s - 76 11.579055 5 Li pz 105 10.703423 6 Li pz - 134 10.484676 7 Li pz 17 9.612287 1 Li pz - 75 -6.392432 5 Li py 74 -6.256765 5 Li px + 75 -0.887320 5 Li py 133 -0.878797 7 Li py + 16 0.867392 1 Li py 104 0.864905 6 Li py + 105 0.724390 6 Li pz 134 0.720367 7 Li pz + 17 -0.714033 1 Li pz 76 -0.704084 5 Li pz + 12 -0.482539 1 Li py 100 -0.483226 6 Li py - Vector 30 Occ=0.000000D+00 E= 1.934600D-02 - MO Center= 3.2D-02, -3.5D-02, -1.5D+00, r^2= 8.0D+01 + Vector 30 Occ=0.000000D+00 E= 1.701280D-02 + MO Center= 4.0D-03, -2.4D-03, -1.9D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -95.921352 7 Li s 102 93.688024 6 Li s - 132 -10.979979 7 Li px 133 11.003035 7 Li py - 103 -10.823806 6 Li px 104 10.840856 6 Li py - 134 6.935315 7 Li pz 105 -6.579389 6 Li pz - 16 4.303500 1 Li py 74 -4.245927 5 Li px + 74 -0.932850 5 Li px 103 -0.924305 6 Li px + 132 0.917974 7 Li px 15 0.897555 1 Li px + 17 -0.615547 1 Li pz 76 -0.592551 5 Li pz + 105 0.592369 6 Li pz 134 0.586258 7 Li pz + 11 -0.510998 1 Li px 99 0.506480 6 Li px - Vector 31 Occ=0.000000D+00 E= 3.791435D-02 - MO Center= -1.1D-01, -1.1D-01, -7.5D-01, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 3.132872D-02 + MO Center= 1.2D-01, 1.8D-02, 9.5D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 91.421007 1 Li s 73 -78.591469 5 Li s - 15 10.901505 1 Li px 16 10.931745 1 Li py - 10 10.418668 1 Li s 74 9.762195 5 Li px - 75 9.790376 5 Li py 69 -8.957131 5 Li s - 17 8.584940 1 Li pz 131 -6.863647 7 Li s + 102 93.666044 6 Li s 73 -62.673797 5 Li s + 14 -21.099861 1 Li s 98 18.619508 6 Li s + 69 -12.354256 5 Li s 105 -11.144741 6 Li pz + 104 10.542379 6 Li py 131 -9.893234 7 Li s + 103 -9.315356 6 Li px 75 8.078111 5 Li py - Vector 32 Occ=0.000000D+00 E= 3.795286D-02 - MO Center= 1.2D-01, 9.2D-02, -4.5D-03, r^2= 6.7D+01 + Vector 32 Occ=0.000000D+00 E= 3.140375D-02 + MO Center= 2.9D-03, -5.5D-02, -1.1D-01, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 69.274070 5 Li s 102 -61.407139 6 Li s - 131 -58.994111 7 Li s 14 51.126695 1 Li s - 76 10.133628 5 Li pz 105 9.430062 6 Li pz - 134 9.217042 7 Li pz 17 8.508159 1 Li pz - 69 7.871061 5 Li s 98 -6.977412 6 Li s + 14 82.087839 1 Li s 73 -72.961715 5 Li s + 102 -28.219317 6 Li s 131 19.096198 7 Li s + 10 16.404363 1 Li s 69 -14.668292 5 Li s + 15 10.471244 1 Li px 74 9.764609 5 Li px + 16 9.101685 1 Li py 75 8.198494 5 Li py - Vector 33 Occ=0.000000D+00 E= 3.800344D-02 - MO Center= -1.6D-02, 1.3D-02, 7.3D-01, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E= 3.150612D-02 + MO Center= -9.5D-02, 7.8D-02, 5.9D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -86.567038 7 Li s 102 84.932748 6 Li s - 132 -10.560882 7 Li px 133 10.517539 7 Li py - 103 -10.410086 6 Li px 104 10.377748 6 Li py - 127 -9.822591 7 Li s 98 9.637883 6 Li s - 134 7.718267 7 Li pz 105 -7.465097 6 Li pz + 131 97.370699 7 Li s 14 -52.104020 1 Li s + 73 -26.174045 5 Li s 127 19.711158 7 Li s + 102 -19.091217 6 Li s 134 -11.123965 7 Li pz + 10 -10.967610 1 Li s 133 -10.929049 7 Li py + 132 10.125302 7 Li px 17 -7.177360 1 Li pz - Vector 34 Occ=0.000000D+00 E= 4.224514D-02 - MO Center= 7.4D-02, 7.6D-02, 5.0D-01, r^2= 6.1D+01 + Vector 34 Occ=0.000000D+00 E= 3.277396D-02 + MO Center= 1.1D-02, -8.8D-03, -1.2D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.585971 6 Li pz 134 -6.584257 7 Li pz - 75 -3.840620 5 Li py 74 3.764277 5 Li px - 133 3.742279 7 Li py 103 -3.670098 6 Li px - 101 -3.005111 6 Li pz 130 3.004959 7 Li pz - 16 -2.808301 1 Li py 15 2.733875 1 Li px + 33 3.301043 2 H s 43 3.300693 3 H s + 53 3.306767 4 H s 150 3.292502 8 H s + 69 -3.104223 5 Li s 98 -3.060349 6 Li s + 10 -2.968735 1 Li s 127 -2.880530 7 Li s + 70 1.396894 5 Li px 72 -1.390132 5 Li pz - Vector 35 Occ=0.000000D+00 E= 4.224605D-02 - MO Center= -1.2D-01, -2.1D-02, 4.0D-03, r^2= 6.1D+01 + Vector 35 Occ=0.000000D+00 E= 3.339371D-02 + MO Center= 1.6D+00, -1.1D+00, 8.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.226700 1 Li px 132 -5.193399 7 Li px - 16 -4.727555 1 Li py 104 4.714380 6 Li py - 75 4.484356 5 Li py 133 -4.497723 7 Li py - 103 4.017344 6 Li px 74 -3.984392 5 Li px - 11 -2.387414 1 Li px 128 2.388255 7 Li px + 102 41.166866 6 Li s 73 -22.307732 5 Li s + 98 -17.007688 6 Li s 14 -14.355872 1 Li s + 69 9.212312 5 Li s 10 5.319998 1 Li s + 105 -5.274382 6 Li pz 104 4.842250 6 Li py + 103 -4.615143 6 Li px 131 -4.503045 7 Li s - Vector 36 Occ=0.000000D+00 E= 4.224712D-02 - MO Center= 5.3D-02, -5.1D-02, -4.7D-01, r^2= 6.1D+01 + Vector 36 Occ=0.000000D+00 E= 3.340015D-02 + MO Center= -1.3D-01, -1.8D-01, -1.8D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.504663 1 Li pz 76 -6.492960 5 Li pz - 74 -3.710781 5 Li px 16 -3.686918 1 Li py - 103 3.614599 6 Li px 104 3.588751 6 Li py - 15 -3.012420 1 Li px 75 -3.001842 5 Li py - 13 -2.981453 1 Li pz 72 2.981744 5 Li pz + 14 37.373231 1 Li s 73 -33.558775 5 Li s + 10 -14.296116 1 Li s 69 13.573020 5 Li s + 102 -5.995162 6 Li s 15 4.947879 1 Li px + 16 4.698906 1 Li py 74 4.632996 5 Li px + 75 4.307498 5 Li py 17 3.674126 1 Li pz - Vector 37 Occ=0.000000D+00 E= 4.305043D-02 - MO Center= -1.8D-03, 5.4D-04, 1.4D-02, r^2= 4.3D+01 + Vector 37 Occ=0.000000D+00 E= 3.341171D-02 + MO Center= -1.5D+00, 1.3D+00, 1.0D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.543492 2 H s 43 3.532805 3 H s - 53 3.530788 4 H s 150 3.542127 8 H s - 98 -2.970737 6 Li s 127 -2.983789 7 Li s - 10 -2.880130 1 Li s 69 -2.878605 5 Li s - 130 1.590853 7 Li pz 99 1.582147 6 Li px + 131 44.724481 7 Li s 14 -19.434513 1 Li s + 127 -16.789971 7 Li s 73 -15.315300 5 Li s + 102 -9.977122 6 Li s 10 7.799965 1 Li s + 69 5.795247 5 Li s 134 -5.473206 7 Li pz + 133 -5.316383 7 Li py 132 5.139358 7 Li px - Vector 38 Occ=0.000000D+00 E= 4.328724D-02 - MO Center= -3.3D-02, 3.2D-02, 1.0D+00, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 3.567638D-02 + MO Center= 3.9D-01, 1.8D-02, 3.7D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -19.293396 7 Li s 98 18.659366 6 Li s - 128 -4.681113 7 Li px 129 4.695870 7 Li py - 99 -4.557724 6 Li px 100 4.576659 6 Li py - 131 -4.102689 7 Li s 102 3.963208 6 Li s - 130 3.735086 7 Li pz 101 -3.548957 6 Li pz + 74 7.120235 5 Li px 103 -7.114483 6 Li px + 105 4.982536 6 Li pz 134 -4.911962 7 Li pz + 76 4.538730 5 Li pz 17 -4.470624 1 Li pz + 70 -2.733060 5 Li px 99 2.739465 6 Li px + 133 2.647664 7 Li py 75 -2.611268 5 Li py - Vector 39 Occ=0.000000D+00 E= 4.329329D-02 - MO Center= 1.4D-01, 7.8D-02, -2.0D-02, r^2= 3.4D+01 + Vector 39 Occ=0.000000D+00 E= 3.567729D-02 + MO Center= -3.9D-01, -4.3D-02, 6.0D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 14.852641 5 Li s 98 -13.807172 6 Li s - 127 -12.936552 7 Li s 10 11.925455 1 Li s - 72 4.227454 5 Li pz 101 4.016995 6 Li pz - 130 3.850233 7 Li pz 13 3.658225 1 Li pz - 73 3.160005 5 Li s 71 -2.959334 5 Li py + 15 7.254655 1 Li px 132 -6.921893 7 Li px + 16 -5.136758 1 Li py 104 5.136033 6 Li py + 75 4.330945 5 Li py 133 -4.324646 7 Li py + 105 2.948760 6 Li pz 134 -2.961071 7 Li pz + 128 2.802263 7 Li px 11 -2.669140 1 Li px - Vector 40 Occ=0.000000D+00 E= 4.329649D-02 - MO Center= -1.1D-01, -1.1D-01, -1.0D+00, r^2= 3.3D+01 + Vector 40 Occ=0.000000D+00 E= 3.568118D-02 + MO Center= -6.5D-03, -1.4D-02, -1.3D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 19.955086 1 Li s 69 -17.892161 5 Li s - 11 4.806568 1 Li px 12 4.786285 1 Li py - 70 4.409033 5 Li px 71 4.388063 5 Li py - 14 4.211657 1 Li s 13 3.970889 1 Li pz - 73 -3.789250 5 Li s 72 -3.364018 5 Li pz + 76 6.106542 5 Li pz 133 -5.657713 7 Li py + 17 -5.494987 1 Li pz 104 -5.307540 6 Li py + 75 5.266826 5 Li py 134 5.049847 7 Li pz + 16 4.914825 1 Li py 105 -4.436414 6 Li pz + 102 -3.301753 6 Li s 73 3.131678 5 Li s - Vector 41 Occ=0.000000D+00 E= 7.375913D-02 - MO Center= -2.0D-05, -4.4D-05, 2.9D-06, r^2= 2.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.734736D-02 + MO Center= 9.2D-05, 2.4D-04, -1.4D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.826139 1 Li py 71 0.826125 5 Li py - 100 -0.826185 6 Li py 129 0.826191 7 Li py - 11 0.779056 1 Li px 70 -0.779098 5 Li px - 99 -0.779121 6 Li px 128 0.779101 7 Li px - 16 0.566827 1 Li py 75 -0.566970 5 Li py + 13 0.851012 1 Li pz 72 0.851644 5 Li pz + 101 -0.851227 6 Li pz 130 -0.851310 7 Li pz + 12 -0.679670 1 Li py 71 0.678905 5 Li py + 100 -0.679473 6 Li py 129 0.679258 7 Li py + 17 -0.624934 1 Li pz 76 -0.624094 5 Li pz - Vector 42 Occ=0.000000D+00 E= 7.376113D-02 - MO Center= 3.2D-06, 4.1D-06, -1.7D-04, r^2= 2.8D+01 + Vector 42 Occ=0.000000D+00 E= 6.734740D-02 + MO Center= 4.2D-04, -1.4D-04, 3.8D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.926958 1 Li pz 72 0.926966 5 Li pz - 101 -0.926978 6 Li pz 130 -0.926969 7 Li pz - 17 -0.636116 1 Li pz 76 -0.636212 5 Li pz - 105 0.635841 6 Li pz 134 0.635851 7 Li pz - 9 -0.595436 1 Li pz 68 -0.595384 5 Li pz + 11 0.884261 1 Li px 70 -0.883441 5 Li px + 99 -0.883514 6 Li px 128 0.883605 7 Li px + 15 -0.648003 1 Li px 74 0.648995 5 Li px + 103 0.649116 6 Li px 132 -0.649351 7 Li px + 7 -0.588471 1 Li px 12 -0.590247 1 Li py - Vector 43 Occ=0.000000D+00 E= 8.651153D-02 - MO Center= -1.7D-02, -1.7D-02, -9.2D-02, r^2= 3.0D+01 + Vector 43 Occ=0.000000D+00 E= 7.938986D-02 + MO Center= -2.3D-01, 6.8D-02, -6.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 61.685706 1 Li s 73 -51.052627 5 Li s - 15 6.775824 1 Li px 16 6.785229 1 Li py - 74 5.997259 5 Li px 75 6.007115 5 Li py - 150 -5.595479 8 H s 131 -5.435906 7 Li s - 102 -5.196972 6 Li s 17 4.937622 1 Li pz + 102 61.051085 6 Li s 73 -46.791409 5 Li s + 14 -7.354118 1 Li s 131 -6.905652 7 Li s + 104 6.657262 6 Li py 105 -6.657729 6 Li pz + 43 -6.146351 3 H s 76 -5.632508 5 Li pz + 75 5.591238 5 Li py 103 -5.054691 6 Li px - Vector 44 Occ=0.000000D+00 E= 8.653225D-02 - MO Center= 1.9D-02, 1.5D-02, -3.5D-04, r^2= 3.0D+01 + Vector 44 Occ=0.000000D+00 E= 7.942019D-02 + MO Center= -8.5D-03, -5.2D-02, 7.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 47.477976 5 Li s 102 -40.756360 6 Li s - 131 -39.159287 7 Li s 14 32.438797 1 Li s - 76 6.683175 5 Li pz 105 6.191744 6 Li pz - 134 6.074559 7 Li pz 17 5.584176 1 Li pz - 33 -4.300381 2 H s 75 -3.810617 5 Li py + 73 48.330606 5 Li s 14 -40.719961 1 Li s + 131 -35.638429 7 Li s 102 28.027993 6 Li s + 74 -6.628993 5 Li px 15 -6.079566 1 Li px + 132 -5.692777 7 Li px 103 -5.143715 6 Li px + 33 -4.848951 2 H s 75 -4.062170 5 Li py - Vector 45 Occ=0.000000D+00 E= 8.656878D-02 - MO Center= -2.0D-03, 1.8D-03, 9.5D-02, r^2= 3.0D+01 + Vector 45 Occ=0.000000D+00 E= 7.944757D-02 + MO Center= 2.5D-01, -1.5D-02, -1.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -57.677298 7 Li s 102 56.573649 6 Li s - 132 -6.522896 7 Li px 133 6.505747 7 Li py - 103 -6.442890 6 Li px 104 6.424129 6 Li py - 53 5.199189 4 H s 43 -5.101215 3 H s - 134 4.272374 7 Li pz 105 -4.102966 6 Li pz + 131 -56.890047 7 Li s 14 53.206408 1 Li s + 133 6.388514 7 Li py 134 6.410173 7 Li pz + 16 6.121283 1 Li py 17 6.136524 1 Li pz + 53 5.702091 4 H s 150 -5.323797 8 H s + 132 -4.325648 7 Li px 15 3.757801 1 Li px - Vector 46 Occ=0.000000D+00 E= 9.192230D-02 - MO Center= -2.8D-04, -3.9D-04, -2.1D-03, r^2= 2.4D+01 + Vector 46 Occ=0.000000D+00 E= 8.327057D-02 + MO Center= 6.1D-04, 2.0D-03, 4.2D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 12.808706 2 H s 43 12.814181 3 H s - 53 12.814546 4 H s 150 12.806415 8 H s - 10 -9.543161 1 Li s 69 -9.544603 5 Li s - 98 -9.543080 6 Li s 127 -9.542958 7 Li s - 11 -2.799598 1 Li px 12 -2.799494 1 Li py + 33 13.317599 2 H s 43 13.312289 3 H s + 53 13.305081 4 H s 150 13.326889 8 H s + 10 -10.427389 1 Li s 69 -10.412742 5 Li s + 98 -10.418069 6 Li s 127 -10.392072 7 Li s + 11 -2.838946 1 Li px 12 -2.842244 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.020080D-01 - MO Center= -1.4D-03, -1.4D-03, -2.4D-03, r^2= 2.9D+01 + Vector 47 Occ=0.000000D+00 E= 9.459662D-02 + MO Center= 2.9D-02, -1.9D-02, 1.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.352753 1 Li s 73 -24.048313 5 Li s - 10 -22.924916 1 Li s 69 13.633343 5 Li s - 131 -8.522559 7 Li s 102 -7.781126 6 Li s - 127 4.854776 7 Li s 98 4.430366 6 Li s - 16 4.343676 1 Li py 15 4.311411 1 Li px + 102 49.396268 6 Li s 73 -27.824399 5 Li s + 98 -21.462232 6 Li s 14 -16.650609 1 Li s + 69 12.086939 5 Li s 10 7.174140 1 Li s + 105 -5.531251 6 Li pz 104 5.038391 6 Li py + 131 -4.921129 7 Li s 103 -4.560864 6 Li px - Vector 48 Occ=0.000000D+00 E= 1.020105D-01 - MO Center= 1.6D-03, 1.5D-03, -4.6D-03, r^2= 2.9D+01 + Vector 48 Occ=0.000000D+00 E= 9.461210D-02 + MO Center= -3.7D-03, -5.2D-03, -3.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 34.252923 5 Li s 131 -23.354862 7 Li s - 102 -22.009522 6 Li s 69 -19.502280 5 Li s - 127 13.308067 7 Li s 98 12.536898 6 Li s - 14 11.114078 1 Li s 10 -6.364430 1 Li s - 76 4.458093 5 Li pz 72 -3.977073 5 Li pz + 14 43.643327 1 Li s 73 -39.378007 5 Li s + 10 -18.872525 1 Li s 69 17.162652 5 Li s + 102 -7.376103 6 Li s 15 5.207377 1 Li px + 74 4.889762 5 Li px 16 4.758796 1 Li py + 75 4.445469 5 Li py 17 3.402582 1 Li pz - Vector 49 Occ=0.000000D+00 E= 1.020198D-01 - MO Center= 5.1D-05, -2.2D-05, -7.4D-04, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 9.464654D-02 + MO Center= -2.7D-02, 2.4D-02, 2.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.553208 6 Li s 131 -33.473756 7 Li s - 98 -19.740223 6 Li s 127 19.126119 7 Li s - 103 -3.990133 6 Li px 104 3.979481 6 Li py - 132 -3.911829 7 Li px 133 3.901194 7 Li py - 99 3.413415 6 Li px 100 -3.400796 6 Li py + 131 51.174826 7 Li s 127 -22.148859 7 Li s + 14 -21.630163 1 Li s 73 -17.461460 5 Li s + 102 -12.083415 6 Li s 10 9.436252 1 Li s + 69 7.548626 5 Li s 134 -5.437740 7 Li pz + 133 -5.208113 7 Li py 98 5.125363 6 Li s - Vector 50 Occ=0.000000D+00 E= 1.058263D-01 - MO Center= -3.4D-04, -2.7D-05, 7.1D-03, r^2= 3.2D+01 + Vector 50 Occ=0.000000D+00 E= 1.022938D-01 + MO Center= -1.4D-03, 6.0D-05, 6.6D-05, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 4.704965 6 Li s 127 4.706096 7 Li s - 10 4.679414 1 Li s 69 4.675187 5 Li s - 33 -3.043041 2 H s 43 -3.045229 3 H s - 53 -3.045268 4 H s 150 -3.043753 8 H s - 6 -1.119716 1 Li s 65 -1.119807 5 Li s + 10 2.950855 1 Li s 69 2.946928 5 Li s + 98 2.949142 6 Li s 127 2.949611 7 Li s + 6 -1.035591 1 Li s 65 -1.035865 5 Li s + 94 -1.035471 6 Li s 123 -1.035982 7 Li s + 15 -0.839062 1 Li px 16 -0.836920 1 Li py - Vector 51 Occ=0.000000D+00 E= 1.369904D-01 - MO Center= 8.2D-03, 8.2D-03, 3.9D-01, r^2= 1.7D+01 + Vector 51 Occ=0.000000D+00 E= 1.328616D-01 + MO Center= -1.6D-01, -9.3D-02, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.388778 6 Li pz 130 -2.388826 7 Li pz - 105 -2.263400 6 Li pz 134 2.263353 7 Li pz - 97 -1.889282 6 Li pz 126 1.889267 7 Li pz - 70 1.221327 5 Li px 71 -1.218067 5 Li py - 99 -1.222492 6 Li px 129 1.219121 7 Li py + 101 2.068815 6 Li pz 130 -2.066436 7 Li pz + 105 -2.023435 6 Li pz 134 2.030102 7 Li pz + 97 -1.759879 6 Li pz 126 1.761916 7 Li pz + 11 1.693617 1 Li px 128 -1.695545 7 Li px + 15 -1.661953 1 Li px 132 1.658707 7 Li px - Vector 52 Occ=0.000000D+00 E= 1.369905D-01 - MO Center= -2.0D-01, 1.8D-01, -5.4D-02, r^2= 1.7D+01 + Vector 52 Occ=0.000000D+00 E= 1.328616D-01 + MO Center= -2.1D-02, 3.3D-01, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.030172 1 Li px 128 -2.030508 7 Li px - 71 1.998071 5 Li py 129 -1.998555 7 Li py - 15 -1.923163 1 Li px 132 1.921603 7 Li px - 75 -1.892760 5 Li py 133 1.891826 7 Li py - 7 -1.605630 1 Li px 124 1.605221 7 Li px + 71 2.129966 5 Li py 129 -2.127642 7 Li py + 75 -2.083946 5 Li py 133 2.088012 7 Li py + 67 -1.811911 5 Li py 125 1.813840 7 Li py + 11 1.401268 1 Li px 128 -1.403563 7 Li px + 15 -1.378228 1 Li px 132 1.373550 7 Li px - Vector 53 Occ=0.000000D+00 E= 1.369905D-01 - MO Center= 1.9D-01, -1.9D-01, -3.3D-01, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 1.328618D-01 + MO Center= 1.8D-01, -2.3D-01, -3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.215217 1 Li pz 72 -2.215405 5 Li pz - 17 -2.095615 1 Li pz 76 2.095277 5 Li pz - 9 -1.751209 1 Li pz 12 -1.749116 1 Li py - 68 1.751168 5 Li pz 100 1.750065 6 Li py - 70 -1.732405 5 Li px 99 1.733604 6 Li px + 13 1.975317 1 Li pz 72 -1.974189 5 Li pz + 76 1.944396 5 Li pz 17 -1.931406 1 Li pz + 12 -1.791267 1 Li py 100 1.789793 6 Li py + 16 1.755891 1 Li py 104 -1.761272 6 Li py + 9 -1.680210 1 Li pz 68 1.684223 5 Li pz - Vector 54 Occ=0.000000D+00 E= 1.477871D-01 - MO Center= 2.3D-03, 2.1D-03, 2.0D-04, r^2= 1.7D+01 + Vector 54 Occ=0.000000D+00 E= 1.436595D-01 + MO Center= -3.5D-02, 2.7D-02, -2.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.768228 1 Li s 131 -18.407562 7 Li s - 102 -18.228336 6 Li s 73 16.867356 5 Li s - 10 -3.667072 1 Li s 127 3.413430 7 Li s - 98 3.380810 6 Li s 69 -3.126619 5 Li s - 17 2.968441 1 Li pz 134 2.843415 7 Li pz + 102 31.105453 6 Li s 73 -15.034849 5 Li s + 14 -11.126081 1 Li s 98 -5.824986 6 Li s + 131 -4.944565 7 Li s 105 -3.675049 6 Li pz + 43 -3.562742 3 H s 104 3.482847 6 Li py + 103 -3.356181 6 Li px 69 2.813900 5 Li s - Vector 55 Occ=0.000000D+00 E= 1.477904D-01 - MO Center= -2.2D-03, -2.2D-03, 2.7D-02, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 1.436651D-01 + MO Center= 3.6D-04, 8.1D-04, 4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -26.924531 5 Li s 14 24.865579 1 Li s - 69 5.001606 5 Li s 10 -4.621043 1 Li s - 33 3.487878 2 H s 74 3.289401 5 Li px - 75 3.292145 5 Li py 150 -3.221428 8 H s - 15 3.100052 1 Li px 16 3.102666 1 Li py + 14 26.037962 1 Li s 73 -25.576079 5 Li s + 10 -4.869411 1 Li s 69 4.791189 5 Li s + 15 3.282405 1 Li px 74 3.238871 5 Li px + 16 3.121865 1 Li py 75 3.081318 5 Li py + 150 -2.979811 8 H s 33 2.927996 2 H s - Vector 56 Occ=0.000000D+00 E= 1.478058D-01 - MO Center= -7.8D-05, 1.7D-04, -2.6D-02, r^2= 1.7D+01 + Vector 56 Occ=0.000000D+00 E= 1.436711D-01 + MO Center= 3.3D-02, -2.8D-02, -2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.053863 6 Li s 131 -25.932395 7 Li s - 98 -4.832747 6 Li s 127 4.809760 7 Li s - 43 -3.370334 3 H s 53 3.354579 4 H s - 103 -3.214141 6 Li px 104 3.210906 6 Li py - 132 -3.202713 7 Li px 133 3.199960 7 Li py + 131 31.339833 7 Li s 14 -14.409667 1 Li s + 73 -11.291682 5 Li s 127 -5.860685 7 Li s + 102 -5.638482 6 Li s 134 -3.684786 7 Li pz + 53 -3.580952 4 H s 133 -3.502853 7 Li py + 132 3.404119 7 Li px 10 2.700596 1 Li s - Vector 57 Occ=0.000000D+00 E= 1.714133D-01 - MO Center= 1.4D-02, 1.7D-02, -1.8D-04, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.663057D-01 + MO Center= 4.1D-01, -9.6D-02, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.440174 5 Li s 131 -21.584388 7 Li s - 102 -21.426703 6 Li s 14 20.570613 1 Li s - 69 7.038856 5 Li s 127 -6.771612 7 Li s - 98 -6.721418 6 Li s 10 6.453560 1 Li s - 68 -3.953977 5 Li pz 65 -3.887827 5 Li s + 102 34.584477 6 Li s 73 -27.236576 5 Li s + 98 10.142184 6 Li s 69 -7.987405 5 Li s + 94 -6.115739 6 Li s 65 4.816942 5 Li s + 131 -4.441698 7 Li s 96 -4.389874 6 Li py + 97 4.309540 6 Li pz 67 -3.812945 5 Li py - Vector 58 Occ=0.000000D+00 E= 1.714378D-01 - MO Center= -1.6D-02, -1.6D-02, -3.6D-01, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 1.663148D-01 + MO Center= -1.7D-02, 2.4D-01, 5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.146030 1 Li s 73 -29.833376 5 Li s - 10 9.744231 1 Li s 69 -9.332101 5 Li s - 6 -5.382777 1 Li s 65 5.155059 5 Li s - 7 -3.930136 1 Li px 8 -3.949666 1 Li py - 67 -3.850700 5 Li py 66 -3.831165 5 Li px + 131 29.340824 7 Li s 73 -26.321984 5 Li s + 102 -15.919552 6 Li s 14 12.900852 1 Li s + 127 8.573483 7 Li s 69 -7.706686 5 Li s + 123 -5.175951 7 Li s 65 4.648526 5 Li s + 98 -4.657255 6 Li s 124 -4.528259 7 Li px - Vector 59 Occ=0.000000D+00 E= 1.714488D-01 - MO Center= 1.5D-03, -1.4D-03, 3.6D-01, r^2= 1.8D+01 + Vector 59 Occ=0.000000D+00 E= 1.663254D-01 + MO Center= -3.9D-01, -1.5D-01, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.606640 6 Li s 131 -30.483505 7 Li s - 98 9.558793 6 Li s 127 -9.520989 7 Li s - 94 -5.279048 6 Li s 123 5.258034 7 Li s - 95 3.905334 6 Li px 96 -3.885990 6 Li py - 124 3.896074 7 Li px 125 -3.876891 7 Li py + 14 36.151120 1 Li s 131 -24.563326 7 Li s + 10 10.564553 1 Li s 127 -7.174133 7 Li s + 73 -6.420427 5 Li s 6 -6.373981 1 Li s + 102 -5.167380 6 Li s 8 -4.463925 1 Li py + 9 -4.396126 1 Li pz 123 4.325661 7 Li s - Vector 60 Occ=0.000000D+00 E= 1.927600D-01 - MO Center= 8.8D-07, -4.6D-06, -1.2D-04, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 1.904176D-01 + MO Center= 1.4D-05, -4.6D-06, 5.6D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 7.106454 2 H s 43 7.106370 3 H s - 53 7.106395 4 H s 150 7.106399 8 H s - 10 -4.819261 1 Li s 69 -4.819586 5 Li s - 98 -4.817981 6 Li s 127 -4.817894 7 Li s - 32 -1.776383 2 H s 42 -1.776550 3 H s + 33 6.773187 2 H s 43 6.773104 3 H s + 53 6.773250 4 H s 150 6.773284 8 H s + 10 -4.517177 1 Li s 69 -4.518012 5 Li s + 98 -4.517290 6 Li s 127 -4.517691 7 Li s + 32 -1.795471 2 H s 42 -1.795363 3 H s - Vector 61 Occ=0.000000D+00 E= 2.527941D-01 - MO Center= -3.7D-06, 2.0D-06, 1.3D-05, r^2= 1.3D+01 + Vector 61 Occ=0.000000D+00 E= 2.503110D-01 + MO Center= -1.7D-05, -3.7D-06, 7.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.838395 2 H s 43 2.838574 3 H s - 53 2.838570 4 H s 150 2.838367 8 H s - 10 -2.076230 1 Li s 69 -2.076500 5 Li s - 98 -2.076717 6 Li s 127 -2.076782 7 Li s - 32 -1.903684 2 H s 42 -1.903614 3 H s + 33 2.584066 2 H s 43 2.583952 3 H s + 53 2.584078 4 H s 150 2.584127 8 H s + 32 -1.900376 2 H s 42 -1.900468 3 H s + 52 -1.900282 4 H s 149 -1.900365 8 H s + 10 -1.884845 1 Li s 69 -1.884499 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.663380D-01 - MO Center= 2.3D-05, 1.5D-05, 5.6D-06, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.654900D-01 + MO Center= -8.0D-05, 8.3D-05, 3.9D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.762083 1 Li dxz 85 -0.762188 5 Li dxz - 114 0.762262 6 Li dxz 143 -0.762177 7 Li dxz - 28 -0.695201 1 Li dyz 87 0.695284 5 Li dyz - 116 0.695235 6 Li dyz 145 -0.695283 7 Li dyz - 8 0.451471 1 Li py 67 -0.451440 5 Li py + 28 0.823603 1 Li dyz 87 -0.823919 5 Li dyz + 116 -0.823899 6 Li dyz 145 0.824351 7 Li dyz + 26 -0.568719 1 Li dxz 85 0.568578 5 Li dxz + 114 -0.568085 6 Li dxz 143 0.568418 7 Li dxz + 7 0.482437 1 Li px 66 -0.483672 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.663381D-01 - MO Center= -5.4D-06, -1.8D-06, 7.9D-05, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.654900D-01 + MO Center= -1.6D-05, -3.1D-05, -2.3D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.841447 1 Li dxy 84 0.841379 5 Li dxy - 113 -0.841481 6 Li dxy 142 -0.841480 7 Li dxy - 9 0.498808 1 Li pz 68 0.498681 5 Li pz - 97 -0.498034 6 Li pz 126 -0.498031 7 Li pz - 28 -0.478541 1 Li dyz 87 0.478579 5 Li dyz + 25 0.804124 1 Li dxy 84 0.803694 5 Li dxy + 113 -0.803846 6 Li dxy 142 -0.803932 7 Li dxy + 26 -0.623143 1 Li dxz 85 0.623367 5 Li dxz + 114 -0.623307 6 Li dxz 143 0.623037 7 Li dxz + 9 0.471803 1 Li pz 68 0.471170 5 Li pz - Vector 64 Occ=0.000000D+00 E= 2.796461D-01 - MO Center= 7.1D-02, 1.1D-01, 7.6D-03, r^2= 1.0D+01 + Vector 64 Occ=0.000000D+00 E= 2.790099D-01 + MO Center= -4.0D-02, -2.5D-01, 1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 -0.810699 5 Li dyy 144 0.810823 7 Li dyy - 83 0.785102 5 Li dxx 112 -0.785170 6 Li dxx - 24 0.679423 1 Li dxx 141 -0.679386 7 Li dxx - 27 -0.653823 1 Li dyy 115 0.653732 6 Li dyy - 85 0.406199 5 Li dxz 143 -0.406167 7 Li dxz + 27 0.898394 1 Li dyy 115 -0.898197 6 Li dyy + 117 0.813613 6 Li dzz 146 -0.813873 7 Li dzz + 29 -0.592138 1 Li dzz 88 0.592386 5 Li dzz + 86 -0.507711 5 Li dyy 144 0.507532 7 Li dyy + 26 0.448635 1 Li dxz 114 -0.448672 6 Li dxz - Vector 65 Occ=0.000000D+00 E= 2.796462D-01 - MO Center= -9.7D-02, -7.0D-02, 4.7D-01, r^2= 9.7D+00 + Vector 65 Occ=0.000000D+00 E= 2.790099D-01 + MO Center= 4.6D-01, 1.3D-02, 1.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.022893 6 Li dzz 146 -1.022902 7 Li dzz - 24 -0.684018 1 Li dxx 141 0.684188 7 Li dxx - 27 0.516483 1 Li dyy 115 -0.516622 6 Li dyy - 113 -0.512213 6 Li dxy 142 0.512205 7 Li dxy - 83 0.506440 5 Li dxx 112 -0.506606 6 Li dxx + 83 1.023217 5 Li dxx 112 -1.022652 6 Li dxx + 117 0.631308 6 Li dzz 146 -0.630685 7 Li dzz + 29 0.596452 1 Li dzz 88 -0.597058 5 Li dzz + 87 -0.510422 5 Li dyz 116 0.510625 6 Li dyz + 66 -0.500275 5 Li px 95 0.497933 6 Li px - Vector 66 Occ=0.000000D+00 E= 2.796462D-01 - MO Center= 2.6D-02, -3.6D-02, -4.8D-01, r^2= 9.7D+00 + Vector 66 Occ=0.000000D+00 E= 2.790100D-01 + MO Center= -4.2D-01, 2.4D-01, -1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.030415 1 Li dzz 88 -1.030455 5 Li dzz - 27 -0.629258 1 Li dyy 115 0.629463 6 Li dyy - 86 0.563918 5 Li dyy 144 -0.564104 7 Li dyy - 25 0.516403 1 Li dxy 84 -0.516391 5 Li dxy - 9 0.503553 1 Li pz 68 -0.503754 5 Li pz + 24 0.976761 1 Li dxx 141 -0.976437 7 Li dxx + 86 -0.805987 5 Li dyy 144 0.806120 7 Li dyy + 29 -0.617758 1 Li dzz 88 0.618250 5 Li dzz + 28 0.487752 1 Li dyz 145 -0.487924 7 Li dyz + 7 0.477977 1 Li px 124 -0.476509 7 Li px - Vector 67 Occ=0.000000D+00 E= 2.893827D-01 - MO Center= 2.2D-02, 3.9D-02, -1.0D-03, r^2= 1.7D+01 + Vector 67 Occ=0.000000D+00 E= 2.832203D-01 + MO Center= 3.7D-01, -2.1D-01, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.578849 5 Li s 131 -23.514635 7 Li s - 102 -22.715662 6 Li s 14 21.651433 1 Li s - 65 -6.523117 5 Li s 123 6.243254 7 Li s - 94 6.030579 6 Li s 6 -5.748419 1 Li s - 68 -5.330158 5 Li pz 126 -5.200024 7 Li pz + 102 39.305863 6 Li s 73 -21.749277 5 Li s + 94 -10.312356 6 Li s 131 -9.602020 7 Li s + 14 -7.954528 1 Li s 96 -6.373719 6 Li py + 97 6.290664 6 Li pz 65 5.706549 5 Li s + 95 5.697573 6 Li px 67 -4.211787 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.894115D-01 - MO Center= -3.1D-02, -3.1D-02, -4.9D-01, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.832424D-01 + MO Center= 5.0D-02, 3.0D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.782217 1 Li s 73 -31.721615 5 Li s - 6 -8.952226 1 Li s 65 8.405140 5 Li s - 7 -5.770041 1 Li px 8 -5.781895 1 Li py - 66 -5.516941 5 Li px 67 -5.528779 5 Li py - 9 -4.244448 1 Li pz 68 3.785147 5 Li pz + 73 33.651135 5 Li s 131 -26.576373 7 Li s + 14 -16.001961 1 Li s 102 8.927205 6 Li s + 65 -8.828699 5 Li s 123 6.976587 7 Li s + 66 6.225345 5 Li px 124 5.355687 7 Li px + 68 -5.008243 5 Li pz 67 4.486476 5 Li py - Vector 69 Occ=0.000000D+00 E= 2.894563D-01 - MO Center= 8.5D-03, -8.7D-03, 4.9D-01, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.832562D-01 + MO Center= -4.2D-01, -9.3D-02, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.098230 6 Li s 131 -32.523789 7 Li s - 94 -8.760708 6 Li s 123 8.608536 7 Li s - 95 5.694890 6 Li px 96 -5.684488 6 Li py - 124 5.624107 7 Li px 125 -5.614411 7 Li py - 97 4.081730 6 Li pz 126 -3.953860 7 Li pz + 14 36.253648 1 Li s 131 -28.880231 7 Li s + 6 -9.504941 1 Li s 123 7.560931 7 Li s + 8 -6.112641 1 Li py 9 -5.989934 1 Li pz + 125 -5.200041 7 Li py 126 -5.079287 7 Li pz + 73 -4.921434 5 Li s 7 -4.821283 1 Li px - Vector 70 Occ=0.000000D+00 E= 3.415877D-01 - MO Center= 6.1D-02, 9.7D-02, -1.2D-02, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.390861D-01 + MO Center= 1.0D-01, -2.4D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.014498 5 Li s 69 7.769068 5 Li s - 131 6.511895 7 Li s 127 -6.318897 7 Li s - 102 5.619287 6 Li s 98 -5.451103 6 Li s - 14 -4.116707 1 Li s 10 4.002406 1 Li s - 65 3.799203 5 Li s 68 3.221015 5 Li pz + 102 -9.512499 6 Li s 98 9.217449 6 Li s + 14 6.479506 1 Li s 10 -6.260163 1 Li s + 94 4.435744 6 Li s 97 -3.333153 6 Li pz + 95 -3.202870 6 Li px 6 -3.013336 1 Li s + 43 -2.912790 3 H s 96 2.855059 6 Li py - Vector 71 Occ=0.000000D+00 E= 3.415913D-01 - MO Center= 1.7D-02, -1.6D-02, 2.6D-01, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.390928D-01 + MO Center= 6.0D-02, 3.7D-02, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.082164 6 Li s 98 8.812495 6 Li s - 131 8.519421 7 Li s 127 -8.267279 7 Li s - 94 4.305922 6 Li s 123 -4.039222 7 Li s - 96 3.251202 6 Li py 95 -3.205552 6 Li px - 125 3.097986 7 Li py 124 -3.051927 7 Li px + 73 -8.773909 5 Li s 69 8.522226 5 Li s + 14 7.246238 1 Li s 10 -7.012041 1 Li s + 65 4.099270 5 Li s 6 -3.374106 1 Li s + 67 -3.233456 5 Li py 66 -2.914070 5 Li px + 8 -2.811465 1 Li py 33 -2.692932 2 H s - Vector 72 Occ=0.000000D+00 E= 3.415920D-01 - MO Center= -7.8D-02, -8.1D-02, -2.5D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.391087D-01 + MO Center= -1.6D-01, 2.1D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -9.991859 1 Li s 10 9.668766 1 Li s - 73 7.229300 5 Li s 69 -6.989280 5 Li s - 6 4.730265 1 Li s 7 3.467844 1 Li px - 8 3.438420 1 Li py 65 -3.419868 5 Li s - 9 2.959508 1 Li pz 150 -2.893815 8 H s + 131 -10.072397 7 Li s 127 9.781448 7 Li s + 123 4.705625 7 Li s 73 4.588909 5 Li s + 69 -4.440799 5 Li s 126 -3.400928 7 Li pz + 124 3.342349 7 Li px 125 -3.218248 7 Li py + 53 -3.089980 4 H s 14 3.037277 1 Li s - Vector 73 Occ=0.000000D+00 E= 3.440626D-01 - MO Center= -8.7D-06, -2.1D-06, -2.1D-05, r^2= 1.0D+01 + Vector 73 Occ=0.000000D+00 E= 3.421433D-01 + MO Center= 8.3D-06, -1.5D-04, -2.0D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.879518 1 Li dxx 83 0.879492 5 Li dxx - 112 0.879339 6 Li dxx 141 0.879312 7 Li dxx - 27 -0.858457 1 Li dyy 86 -0.858420 5 Li dyy - 115 -0.858264 6 Li dyy 144 -0.858274 7 Li dyy - 11 0.251482 1 Li px 70 -0.251519 5 Li px + 29 0.944882 1 Li dzz 88 0.944900 5 Li dzz + 117 0.945145 6 Li dzz 146 0.945098 7 Li dzz + 27 -0.756587 1 Li dyy 86 -0.756860 5 Li dyy + 115 -0.756539 6 Li dyy 144 -0.756832 7 Li dyy + 101 -0.261469 6 Li pz 13 0.259535 1 Li pz - Vector 74 Occ=0.000000D+00 E= 3.440628D-01 - MO Center= 2.1D-05, 2.6D-05, 5.7D-04, r^2= 1.0D+01 + Vector 74 Occ=0.000000D+00 E= 3.421434D-01 + MO Center= -1.4D-04, 2.4D-04, 6.4D-05, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.003507 1 Li dzz 88 1.003565 5 Li dzz - 117 1.003064 6 Li dzz 146 1.003064 7 Li dzz - 27 -0.519752 1 Li dyy 86 -0.519661 5 Li dyy - 115 -0.520079 6 Li dyy 144 -0.520081 7 Li dyy - 24 -0.483266 1 Li dxx 83 -0.483178 5 Li dxx + 24 0.982290 1 Li dxx 83 0.982514 5 Li dxx + 112 0.982504 6 Li dxx 141 0.982627 7 Li dxx + 27 -0.654601 1 Li dyy 86 -0.654078 5 Li dyy + 115 -0.654409 6 Li dyy 144 -0.654176 7 Li dyy + 29 -0.328449 1 Li dzz 88 -0.328073 5 Li dzz - Vector 75 Occ=0.000000D+00 E= 3.529300D-01 - MO Center= -3.6D-02, -2.7D-02, 7.0D-04, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.519444D-01 + MO Center= -4.4D-01, 5.3D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.727328 5 Li s 102 -9.352709 6 Li s - 131 -9.231213 7 Li s 14 8.856545 1 Li s - 32 4.376011 2 H s 42 -4.207466 3 H s - 52 -4.153518 4 H s 149 3.984978 8 H s - 69 3.335344 5 Li s 98 -3.206298 6 Li s + 102 15.448631 6 Li s 42 7.187329 3 H s + 14 -7.127753 1 Li s 73 -5.407813 5 Li s + 98 5.356120 6 Li s 149 -3.317781 8 H s + 131 -2.913075 7 Li s 32 -2.520436 2 H s + 10 -2.474304 1 Li s 126 2.021271 7 Li pz - Vector 76 Occ=0.000000D+00 E= 3.529422D-01 - MO Center= 3.2D-02, 3.2D-02, 6.8D-01, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.519454D-01 + MO Center= 1.1D-02, 8.8D-03, 6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.495998 1 Li s 73 -12.878304 5 Li s - 149 6.050138 8 H s 32 -5.773649 2 H s - 10 4.613536 1 Li s 69 -4.403185 5 Li s - 96 -1.969972 6 Li py 124 -1.952455 7 Li px - 125 -1.949068 7 Li py 95 -1.931534 6 Li px + 14 12.826744 1 Li s 73 -12.646777 5 Li s + 149 5.960436 8 H s 32 -5.876556 2 H s + 10 4.438222 1 Li s 69 -4.372047 5 Li s + 96 -2.084936 6 Li py 125 -2.076402 7 Li py + 95 -1.784281 6 Li px 124 -1.791724 7 Li px - Vector 77 Occ=0.000000D+00 E= 3.529572D-01 - MO Center= 4.2D-03, -4.2D-03, -6.8D-01, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.519462D-01 + MO Center= 4.3D-01, -5.4D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.311103 7 Li s 102 13.230549 6 Li s - 52 -5.929696 4 H s 42 5.893168 3 H s - 127 -4.508111 7 Li s 98 4.480028 6 Li s - 7 1.965819 1 Li px 66 1.962597 5 Li px - 8 -1.945031 1 Li py 67 -1.947597 5 Li py + 131 15.355086 7 Li s 73 -7.521526 5 Li s + 52 7.132718 4 H s 14 -5.540845 1 Li s + 127 5.314427 7 Li s 32 -3.497123 2 H s + 69 -2.608181 5 Li s 149 -2.563671 8 H s + 102 -2.292715 6 Li s 97 2.072618 6 Li pz - Vector 78 Occ=0.000000D+00 E= 3.857939D-01 - MO Center= 9.1D-02, 9.1D-02, 5.4D-01, r^2= 1.5D+01 + Vector 78 Occ=0.000000D+00 E= 3.838771D-01 + MO Center= -3.6D-01, 4.0D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.267966 6 Li pz 126 -5.267931 7 Li pz - 113 -3.201994 6 Li dxy 142 3.202003 7 Li dxy - 67 -3.091895 5 Li py 125 3.090611 7 Li py - 66 3.070675 5 Li px 95 -3.069456 6 Li px - 101 -2.284802 6 Li pz 130 2.284887 7 Li pz + 67 4.625874 5 Li py 125 -4.622707 7 Li py + 7 4.431314 1 Li px 124 -4.432948 7 Li px + 9 -3.617933 1 Li pz 68 3.614437 5 Li pz + 85 -2.823781 5 Li dxz 143 2.824037 7 Li dxz + 28 -2.707078 1 Li dyz 145 2.707194 7 Li dyz - Vector 79 Occ=0.000000D+00 E= 3.857945D-01 - MO Center= -1.2D-01, -6.0D-02, 6.8D-03, r^2= 1.5D+01 + Vector 79 Occ=0.000000D+00 E= 3.838781D-01 + MO Center= 3.5D-02, 2.9D-02, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 4.145552 1 Li px 124 -4.146036 7 Li px - 8 -3.929873 1 Li py 96 3.930401 6 Li py - 67 3.512393 5 Li py 125 -3.511831 7 Li py - 66 -3.296705 5 Li px 95 3.296190 6 Li px - 28 -2.520939 1 Li dyz 145 2.520945 7 Li dyz + 97 5.255445 6 Li pz 126 -5.250376 7 Li pz + 113 -3.208655 6 Li dxy 142 3.209126 7 Li dxy + 66 3.038852 5 Li px 95 -3.040685 6 Li px + 7 2.726790 1 Li px 124 -2.728622 7 Li px + 67 -2.527768 5 Li py 125 2.526314 7 Li py - Vector 80 Occ=0.000000D+00 E= 3.857953D-01 - MO Center= 3.1D-02, -3.1D-02, -5.4D-01, r^2= 1.5D+01 + Vector 80 Occ=0.000000D+00 E= 3.838794D-01 + MO Center= 3.3D-01, -4.3D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.299483 1 Li pz 68 -5.299229 5 Li pz - 25 -3.223889 1 Li dxy 84 3.223951 5 Li dxy - 8 -2.806782 1 Li py 66 -2.802190 5 Li px - 95 2.801033 6 Li px 96 2.805607 6 Li py - 7 -2.495670 1 Li px 67 -2.500620 5 Li py + 8 4.726161 1 Li py 96 -4.726896 6 Li py + 66 4.201083 5 Li px 95 -4.201673 6 Li px + 9 -3.819477 1 Li pz 68 3.815463 5 Li pz + 26 -2.888090 1 Li dxz 114 2.887738 6 Li dxz + 87 -2.566398 5 Li dyz 116 2.566155 6 Li dyz - Vector 81 Occ=0.000000D+00 E= 4.429972D-01 - MO Center= 2.9D-05, 2.3D-05, -3.0D-04, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.404671D-01 + MO Center= 5.4D-05, 7.6D-05, 7.9D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.402838 1 Li s 65 3.403050 5 Li s - 94 3.402071 6 Li s 123 3.402075 7 Li s - 24 -1.551886 1 Li dxx 27 -1.551891 1 Li dyy - 29 -1.551743 1 Li dzz 83 -1.551903 5 Li dxx - 86 -1.551918 5 Li dyy 88 -1.551886 5 Li dzz + 6 3.443380 1 Li s 65 3.443769 5 Li s + 94 3.443806 6 Li s 123 3.443862 7 Li s + 24 -1.567290 1 Li dxx 27 -1.567363 1 Li dyy + 29 -1.567329 1 Li dzz 83 -1.567369 5 Li dxx + 86 -1.567383 5 Li dyy 88 -1.567427 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.762781D-01 - MO Center= 4.3D-03, 1.0D-02, -2.3D-04, r^2= 7.9D+00 + Vector 82 Occ=0.000000D+00 E= 4.740048D-01 + MO Center= -5.0D-02, -2.2D-01, -4.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.777515 5 Li s 131 3.645351 7 Li s - 69 3.518073 5 Li s 102 3.465318 6 Li s - 127 -3.395371 7 Li s 14 -3.333180 1 Li s - 98 -3.227673 6 Li s 10 3.105414 1 Li s - 32 -2.653559 2 H s 52 2.561206 4 H s + 10 5.370057 1 Li s 14 -4.535069 1 Li s + 98 -4.318531 6 Li s 102 3.645469 6 Li s + 149 -3.593213 8 H s 42 2.890896 3 H s + 6 2.611428 1 Li s 150 2.594134 8 H s + 27 -2.295675 1 Li dyy 94 -2.100050 6 Li s - Vector 83 Occ=0.000000D+00 E= 4.762806D-01 - MO Center= -7.3D-03, -7.2D-03, -1.2D-01, r^2= 7.9D+00 + Vector 83 Occ=0.000000D+00 E= 4.740052D-01 + MO Center= 1.1D-01, 4.8D-03, -1.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -5.195372 1 Li s 73 4.883047 5 Li s - 10 4.830266 1 Li s 69 -4.539775 5 Li s - 149 -3.640892 8 H s 32 3.421893 2 H s - 150 2.671530 8 H s 33 -2.510832 2 H s - 6 2.422921 1 Li s 65 -2.277173 5 Li s + 69 4.352437 5 Li s 98 -4.045843 6 Li s + 73 -3.672790 5 Li s 102 3.415436 6 Li s + 32 -2.912749 2 H s 42 2.706605 3 H s + 10 -2.683825 1 Li s 127 2.377211 7 Li s + 14 2.266127 1 Li s 65 2.116340 5 Li s - Vector 84 Occ=0.000000D+00 E= 4.762872D-01 - MO Center= 3.0D-03, -3.2D-03, 1.2D-01, r^2= 7.9D+00 + Vector 84 Occ=0.000000D+00 E= 4.740057D-01 + MO Center= -5.5D-02, 2.1D-01, 6.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.139230 6 Li s 131 5.008043 7 Li s - 98 4.754019 6 Li s 127 -4.631434 7 Li s - 42 -3.576772 3 H s 52 3.484530 4 H s - 43 2.624656 3 H s 53 -2.556940 4 H s - 94 2.384937 6 Li s 123 -2.323492 7 Li s + 127 5.467634 7 Li s 131 -4.615370 7 Li s + 69 -4.135796 5 Li s 52 -3.657180 4 H s + 73 3.492093 5 Li s 32 2.765838 2 H s + 123 2.658382 7 Li s 53 2.640267 4 H s + 144 -2.318875 7 Li dyy 146 -2.106692 7 Li dzz - Vector 85 Occ=0.000000D+00 E= 4.806424D-01 - MO Center= 5.0D-03, -3.8D-03, 4.6D-05, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.788578D-01 + MO Center= 1.5D-02, -3.9D-02, 1.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.765915 6 Li s 73 5.602652 5 Li s - 14 5.553055 1 Li s 131 -5.389767 7 Li s - 98 -2.313921 6 Li s 69 2.249336 5 Li s - 10 2.228974 1 Li s 127 -2.164931 7 Li s - 42 -2.032731 3 H s 32 1.975035 2 H s + 102 9.534680 6 Li s 14 -6.552320 1 Li s + 42 3.480951 3 H s 98 3.042105 6 Li s + 43 -2.482160 3 H s 149 -2.392596 8 H s + 10 -2.092712 1 Li s 73 -1.870448 5 Li s + 150 1.706075 8 H s 126 1.452785 7 Li pz - Vector 86 Occ=0.000000D+00 E= 4.806450D-01 - MO Center= -8.6D-04, -7.7D-04, -1.3D-01, r^2= 9.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.788591D-01 + MO Center= 3.9D-03, 1.7D-03, -3.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.918659 1 Li s 73 -7.866263 5 Li s - 10 3.170742 1 Li s 69 -3.150657 5 Li s - 149 2.788380 8 H s 32 -2.770347 2 H s - 150 -2.018131 8 H s 33 2.005064 2 H s - 96 -1.412848 6 Li py 125 -1.410362 7 Li py + 73 -8.098580 5 Li s 14 7.471887 1 Li s + 102 3.238302 6 Li s 32 -2.955558 2 H s + 149 2.727008 8 H s 131 -2.611622 7 Li s + 69 -2.581008 5 Li s 10 2.381960 1 Li s + 33 2.107460 2 H s 150 -1.944565 8 H s - Vector 87 Occ=0.000000D+00 E= 4.806474D-01 - MO Center= -4.1D-03, 4.7D-03, 1.3D-01, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.788606D-01 + MO Center= -1.8D-02, 3.6D-02, 1.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.038401 7 Li s 102 7.777547 6 Li s - 127 -3.204279 7 Li s 98 3.098837 6 Li s - 52 -2.830232 4 H s 42 2.738450 3 H s - 53 2.048428 4 H s 43 -1.982050 3 H s - 7 1.418427 1 Li px 66 1.405713 5 Li px + 131 9.808642 7 Li s 73 -5.913944 5 Li s + 52 3.577156 4 H s 127 3.122552 7 Li s + 53 -2.550908 4 H s 14 -2.297979 1 Li s + 32 -2.158088 2 H s 69 -1.885518 5 Li s + 102 -1.596702 6 Li s 33 1.538939 2 H s - Vector 88 Occ=0.000000D+00 E= 4.935536D-01 - MO Center= 1.4D-05, 1.3D-05, 1.1D-04, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.925611D-01 + MO Center= 1.3D-05, 3.1D-05, -3.3D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.001409 1 Li py 67 -1.001414 5 Li py - 96 1.001113 6 Li py 125 -1.001140 7 Li py - 7 -0.860325 1 Li px 66 0.860371 5 Li px - 95 0.860091 6 Li px 124 -0.860041 7 Li px - 27 0.832429 1 Li dyy 86 0.832402 5 Li dyy + 7 1.057586 1 Li px 66 -1.057399 5 Li px + 95 -1.057607 6 Li px 124 1.057579 7 Li px + 24 0.884187 1 Li dxx 83 0.883974 5 Li dxx + 112 0.884070 6 Li dxx 141 0.884024 7 Li dxx + 8 -0.712998 1 Li py 67 0.713179 5 Li py - Vector 89 Occ=0.000000D+00 E= 4.935536D-01 - MO Center= 1.1D-06, 2.4D-06, -1.0D-05, r^2= 8.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.925612D-01 + MO Center= 8.9D-06, -8.1D-05, -2.4D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.074696 1 Li pz 68 1.074674 5 Li pz - 97 -1.074765 6 Li pz 126 -1.074766 7 Li pz - 29 0.893369 1 Li dzz 88 0.893321 5 Li dzz - 117 0.893470 6 Li dzz 146 0.893445 7 Li dzz - 7 -0.659575 1 Li px 66 0.659540 5 Li px + 9 1.022261 1 Li pz 68 1.022460 5 Li pz + 97 -1.022178 6 Li pz 126 -1.022372 7 Li pz + 29 0.854651 1 Li dzz 88 0.854656 5 Li dzz + 117 0.854502 6 Li dzz 146 0.854663 7 Li dzz + 8 -0.809384 1 Li py 67 0.809215 5 Li py - Vector 90 Occ=0.000000D+00 E= 5.058864D-01 - MO Center= 5.9D-02, 6.1D-02, 3.8D-01, r^2= 7.6D+00 + Vector 90 Occ=0.000000D+00 E= 5.039647D-01 + MO Center= -2.9D-01, 2.5D-01, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -2.299273 6 Li dxy 142 2.299272 7 Li dxy - 97 2.192921 6 Li pz 126 -2.192927 7 Li pz - 85 1.351532 5 Li dxz 143 -1.351602 7 Li dxz - 87 -1.311355 5 Li dyz 116 1.311430 6 Li dyz - 67 -1.289082 5 Li py 125 1.289644 7 Li py + 28 -2.017136 1 Li dyz 145 2.017230 7 Li dyz + 7 1.919613 1 Li px 124 -1.920319 7 Li px + 85 -1.896525 5 Li dxz 143 1.896375 7 Li dxz + 67 1.805542 5 Li py 125 -1.804497 7 Li py + 25 1.649488 1 Li dxy 84 -1.649346 5 Li dxy + + Vector 91 Occ=0.000000D+00 E= 5.039648D-01 + MO Center= 3.8D-01, -8.2D-02, -8.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -2.271129 5 Li dyz 116 2.271108 6 Li dyz + 66 2.161893 5 Li px 95 -2.161634 6 Li px + 25 1.435355 1 Li dxy 84 -1.435250 5 Li dxy + 9 -1.366218 1 Li pz 68 1.365825 5 Li pz + 26 -1.353095 1 Li dxz 114 1.353022 6 Li dxz + + Vector 92 Occ=0.000000D+00 E= 5.039650D-01 + MO Center= -8.3D-02, -1.7D-01, 2.9D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 -2.107457 6 Li dxy 142 2.107156 7 Li dxy + 97 2.007062 6 Li pz 126 -2.004787 7 Li pz + 26 1.825736 1 Li dxz 114 -1.825570 6 Li dxz + 8 -1.738121 1 Li py 96 1.736880 6 Li py + 28 -1.105681 1 Li dyz 145 1.105740 7 Li dyz + + Vector 93 Occ=0.000000D+00 E= 5.215227D-01 + MO Center= -4.8D-05, 7.8D-05, 2.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.851410 2 H s 43 6.851537 3 H s + 53 6.851325 4 H s 150 6.851401 8 H s + 10 -4.679767 1 Li s 69 -4.680172 5 Li s + 98 -4.679993 6 Li s 127 -4.680411 7 Li s + 32 -3.534359 2 H s 42 -3.534456 3 H s + + Vector 94 Occ=0.000000D+00 E= 5.692827D-01 + MO Center= 2.8D-02, -2.6D-02, 2.6D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.175701 6 Li s 96 2.998979 6 Li py + 97 -3.001425 6 Li pz 95 -2.891222 6 Li px + 65 -1.924715 5 Li s 67 1.926553 5 Li py + 68 -1.930263 5 Li pz 9 -1.832305 1 Li pz + 125 1.827504 7 Li py 7 -1.722110 1 Li px + + Vector 95 Occ=0.000000D+00 E= 5.692999D-01 + MO Center= 1.2D-02, 2.6D-02, -2.5D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.809789 5 Li s 66 -3.415161 5 Li px + 124 -2.669458 7 Li px 7 -2.646037 1 Li px + 123 -2.546542 7 Li s 6 -2.474873 1 Li s + 68 2.436546 5 Li pz 67 -2.410389 5 Li py + 95 -1.900391 6 Li px 126 1.690581 7 Li pz + + Vector 96 Occ=0.000000D+00 E= 5.693017D-01 + MO Center= -4.0D-02, -5.4D-04, -4.8D-04, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.249819 1 Li s 123 -4.210379 7 Li s + 8 2.950817 1 Li py 9 2.934473 1 Li pz + 125 2.937458 7 Li py 126 2.920673 7 Li pz + 28 1.605951 1 Li dyz 145 -1.609694 7 Li dyz + 67 1.564550 5 Li py 96 1.551214 6 Li py + + Vector 97 Occ=0.000000D+00 E= 6.816934D-01 + MO Center= 3.3D-01, 1.1D-01, -1.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 26.881256 5 Li s 102 -19.453509 6 Li s + 67 5.748194 5 Li py 68 -5.749216 5 Li pz + 66 5.680210 5 Li px 96 4.189050 6 Li py + 97 -4.190429 6 Li pz 95 -4.056058 6 Li px + 131 -3.856069 7 Li s 65 -3.664615 5 Li s + + Vector 98 Occ=0.000000D+00 E= 6.817036D-01 + MO Center= 1.4D-02, -6.6D-02, 1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.576336 6 Li s 131 -18.245003 7 Li s + 14 -14.414259 1 Li s 73 11.082941 5 Li s + 95 4.674126 6 Li px 96 -4.562716 6 Li py + 97 4.545774 6 Li pz 124 3.982308 7 Li px + 125 -3.871149 7 Li py 126 -3.825524 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 6.817128D-01 + MO Center= -3.4D-01, -4.0D-02, -3.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.044063 1 Li s 131 -22.332244 7 Li s + 8 -5.364342 1 Li py 9 -5.367245 1 Li pz + 7 -5.274379 1 Li px 125 -4.790263 7 Li py + 126 -4.792502 7 Li pz 124 4.676131 7 Li px + 6 -3.415305 1 Li s 24 -3.312972 1 Li dxx + + Vector 100 Occ=0.000000D+00 E= 8.827444D-01 + MO Center= 4.3D-02, 4.8D-02, -3.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.328044 1 Li py 96 1.328726 6 Li py + 7 1.270607 1 Li px 124 -1.270128 7 Li px + 97 1.057275 6 Li pz 126 -1.057470 7 Li pz + 27 -0.894401 1 Li dyy 115 0.894877 6 Li dyy + 24 0.855735 1 Li dxx 141 -0.855295 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 8.827445D-01 + MO Center= 5.2D-03, -4.0D-03, 6.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.517358 1 Li pz 68 -1.517777 5 Li pz + 29 1.021688 1 Li dzz 88 -1.022286 5 Li dzz + 7 -0.815077 1 Li px 124 0.815057 7 Li px + 67 -0.810170 5 Li py 125 0.810785 7 Li py + 66 -0.708181 5 Li px 95 0.708053 6 Li px + + Vector 102 Occ=0.000000D+00 E= 8.827448D-01 + MO Center= -4.8D-02, -4.3D-02, -3.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.316613 5 Li px 95 -1.317056 6 Li px + 67 -1.267880 5 Li py 125 1.268191 7 Li py + 97 1.091509 6 Li pz 126 -1.091710 7 Li pz + 83 -0.886665 5 Li dxx 112 0.886939 6 Li dxx + 86 0.853703 5 Li dyy 144 -0.854210 7 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.863927D-01 + MO Center= 1.2D-01, 1.3D-01, 2.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.405895 1 Li s 149 4.252739 8 H s + 14 3.174809 1 Li s 69 -3.027503 5 Li s + 32 -2.381445 2 H s 73 -1.782099 5 Li s + 98 -1.327872 6 Li s 11 1.083121 1 Li px + 12 1.051859 1 Li py 127 -1.050786 7 Li s + + Vector 104 Occ=0.000000D+00 E= 8.863950D-01 + MO Center= -1.7D-01, -6.6D-02, 2.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.614663 5 Li s 98 -3.700207 6 Li s + 32 3.630150 2 H s 42 -2.910728 3 H s + 73 2.709661 5 Li s 102 -2.175191 6 Li s + 127 -2.168553 7 Li s 52 -1.705808 4 H s + 131 -1.274174 7 Li s 10 1.253971 1 Li s + + Vector 105 Occ=0.000000D+00 E= 8.863964D-01 + MO Center= 5.7D-02, -6.0D-02, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.014396 7 Li s 52 3.944312 4 H s + 98 -3.936035 6 Li s 42 -3.096209 3 H s + 131 2.952744 7 Li s 102 -2.308857 6 Li s + 128 1.072776 7 Li px 129 -1.036401 7 Li py + 99 0.955482 6 Li px 100 -0.919778 6 Li py + + Vector 106 Occ=0.000000D+00 E= 8.944989D-01 + MO Center= -8.0D-06, 2.1D-06, -1.1D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.234751 1 Li s 65 3.234859 5 Li s + 94 3.234940 6 Li s 123 3.235017 7 Li s + 24 -1.340442 1 Li dxx 27 -1.340456 1 Li dyy + 29 -1.340431 1 Li dzz 83 -1.340406 5 Li dxx + 86 -1.340349 5 Li dyy 88 -1.340449 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.673094D-01 + MO Center= 5.1D-07, -7.2D-08, 7.0D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.787476 1 Li dzz 88 0.787462 5 Li dzz + 117 0.787522 6 Li dzz 146 0.787465 7 Li dzz + 27 -0.621233 1 Li dyy 86 -0.621223 5 Li dyy + 115 -0.621173 6 Li dyy 144 -0.621185 7 Li dyy + 9 0.553507 1 Li pz 68 0.553490 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.673096D-01 + MO Center= 1.5D-05, -9.9D-07, -5.1D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.813265 1 Li dxx 83 0.813335 5 Li dxx + 112 0.813298 6 Li dxx 141 0.813321 7 Li dxx + 7 0.571609 1 Li px 66 -0.571758 5 Li px + 95 -0.571660 6 Li px 124 0.571702 7 Li px + 27 -0.550675 1 Li dyy 86 -0.550656 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.033926D+00 + MO Center= 5.2D-02, 1.4D-02, 1.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.208634 8 H s 52 -1.662281 4 H s + 6 1.472399 1 Li s 150 -1.388750 8 H s + 123 -1.108261 7 Li s 53 1.045253 4 H s + 10 -0.932264 1 Li s 14 -0.765538 1 Li s + 127 0.701724 7 Li s 7 0.639895 1 Li px + + Vector 110 Occ=0.000000D+00 E= 1.033926D+00 + MO Center= -1.2D-02, -4.5D-02, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.168781 2 H s 52 -1.558295 4 H s + 65 1.445791 5 Li s 33 -1.363702 2 H s + 123 -1.038705 7 Li s 53 0.979917 4 H s + 69 -0.915424 5 Li s 149 -0.799725 8 H s + 73 -0.751303 5 Li s 127 0.657370 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.033927D+00 + MO Center= -4.0D-02, 3.1D-02, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.405518 3 H s 94 1.603590 6 Li s + 43 -1.512542 3 H s 98 -1.015299 6 Li s + 32 -1.009650 2 H s 102 -0.834470 6 Li s + 52 -0.814944 4 H s 65 -0.673123 5 Li s + 33 0.634850 2 H s 95 -0.610927 6 Li px + + Vector 112 Occ=0.000000D+00 E= 1.091909D+00 + MO Center= -4.8D-06, 1.2D-06, 2.4D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.734327 1 Li dxy 78 0.734329 5 Li dxy + 107 -0.734327 6 Li dxy 136 -0.734337 7 Li dxy + 20 -0.589483 1 Li dxz 79 0.589481 5 Li dxz + 108 -0.589482 6 Li dxz 137 0.589488 7 Li dxz + 25 -0.452206 1 Li dxy 84 -0.452184 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.091909D+00 + MO Center= 5.2D-06, 1.1D-06, 6.1D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.764299 1 Li dyz 81 -0.764311 5 Li dyz + 110 -0.764310 6 Li dyz 139 0.764297 7 Li dyz + 20 -0.507589 1 Li dxz 79 0.507596 5 Li dxz + 108 -0.507592 6 Li dxz 137 0.507595 7 Li dxz + 28 -0.470646 1 Li dyz 87 0.470659 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.184497D+00 + MO Center= -7.3D-02, 2.1D-03, 1.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.472701 7 Li s 14 5.344890 1 Li s + 126 -1.322799 7 Li pz 9 -1.295315 1 Li pz + 125 -1.289857 7 Li py 142 -1.286953 7 Li dxy + 8 -1.262340 1 Li py 25 -1.268097 1 Li dxy + 73 1.267212 5 Li s 124 1.233987 7 Li px + + Vector 115 Occ=0.000000D+00 E= 1.184497D+00 + MO Center= 4.5D-02, 4.1D-02, -6.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.662709 5 Li s 14 -3.415803 1 Li s + 102 -1.842436 6 Li s 66 1.567113 5 Li px + 67 1.573100 5 Li py 68 -1.545608 5 Li pz + 131 -1.404471 7 Li s 85 1.380241 5 Li dxz + 87 1.351191 5 Li dyz 84 -1.246274 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.184497D+00 + MO Center= 2.8D-02, -4.3D-02, 6.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.432678 6 Li s 131 -3.756639 7 Li s + 14 -2.421686 1 Li s 95 1.533449 6 Li px + 96 -1.503780 6 Li py 97 1.485426 6 Li pz + 116 1.406303 6 Li dyz 114 -1.261554 6 Li dxz + 113 1.171296 6 Li dxy 98 -1.085440 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.248300D+00 + MO Center= -9.2D-06, 1.1D-05, 5.2D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.777193 1 Li s 65 3.777334 5 Li s + 94 3.777200 6 Li s 123 3.777758 7 Li s + 33 2.398643 2 H s 43 2.398618 3 H s + 53 2.398643 4 H s 150 2.398631 8 H s + 32 -1.881833 2 H s 42 -1.881802 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.294169D+00 + MO Center= 4.3D-01, -4.2D-01, 3.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.685785 6 Li s 102 -5.941020 6 Li s + 65 -3.890481 5 Li s 6 -3.724328 1 Li s + 98 3.319058 6 Li s 123 -3.071628 7 Li s + 112 -2.275705 6 Li dxx 115 -2.270451 6 Li dyy + 117 -2.249774 6 Li dzz 73 2.163945 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.294173D+00 + MO Center= -1.7D-01, -1.3D-01, -5.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.601940 1 Li s 65 -7.474862 5 Li s + 14 -5.341208 1 Li s 73 4.152004 5 Li s + 10 2.982138 1 Li s 69 -2.322285 5 Li s + 29 -2.170777 1 Li dzz 123 -2.137499 7 Li s + 24 -2.001838 1 Li dxx 27 -1.933771 1 Li dyy + + Vector 120 Occ=0.000000D+00 E= 1.294173D+00 + MO Center= -2.6D-01, 5.5D-01, 2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.024202 7 Li s 65 -6.592979 5 Li s + 131 -5.571336 7 Li s 73 3.667529 5 Li s + 127 3.114175 7 Li s 6 -2.900742 1 Li s + 144 -2.228017 7 Li dyy 141 -2.111138 7 Li dxx + 69 -2.047692 5 Li s 146 -2.036062 7 Li dzz + + Vector 121 Occ=0.000000D+00 E= 1.313978D+00 + MO Center= -3.5D-01, -5.3D-02, 4.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.635159 1 Li px 124 -1.635130 7 Li px + 28 -1.312589 1 Li dyz 145 1.312636 7 Li dyz + 8 -0.998304 1 Li py 96 0.998701 6 Li py + 22 0.927447 1 Li dyz 139 -0.927472 7 Li dyz + 97 0.866323 6 Li pz 126 -0.866132 7 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.313978D+00 + MO Center= 7.9D-02, -1.6D-01, -2.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.512563 1 Li pz 68 -1.512205 5 Li pz + 8 -1.305443 1 Li py 96 1.305677 6 Li py + 25 -1.214075 1 Li dxy 84 1.214119 5 Li dxy + 26 1.048423 1 Li dxz 114 -1.048388 6 Li dxz + 19 0.857816 1 Li dxy 78 -0.857856 5 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.313979D+00 + MO Center= 2.7D-01, 2.1D-01, 2.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.432732 5 Li px 95 -1.432999 6 Li px + 97 1.309715 6 Li pz 126 -1.309297 7 Li pz + 67 -1.274803 5 Li py 125 1.274550 7 Li py + 87 -1.150684 5 Li dyz 116 1.150637 6 Li dyz + 113 -1.051423 6 Li dxy 142 1.051462 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.325325D+00 + MO Center= -3.2D-06, -1.7D-05, -1.4D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.507490 1 Li dxx 77 0.507457 5 Li dxx + 106 0.507456 6 Li dxx 135 0.507521 7 Li dxx + 37 -0.387319 2 H px 47 -0.387315 3 H px + 57 0.387310 4 H px 154 0.387291 8 H px + 21 -0.318708 1 Li dyy 80 -0.318744 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.325325D+00 + MO Center= -4.7D-05, 7.9D-06, 3.2D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.477016 1 Li dzz 82 0.477007 5 Li dzz + 111 0.476997 6 Li dzz 140 0.477006 7 Li dzz + 21 -0.401966 1 Li dyy 80 -0.401973 5 Li dyy + 109 -0.401981 6 Li dyy 138 -0.401982 7 Li dyy + 39 0.364055 2 H pz 49 -0.364063 3 H pz + + Vector 126 Occ=0.000000D+00 E= 1.375216D+00 + MO Center= -2.4D-01, -2.2D-01, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.586552 1 Li dxx 135 -0.586541 7 Li dxx + 21 -0.570522 1 Li dyy 109 0.570535 6 Li dyy + 28 0.520766 1 Li dyz 145 -0.520771 7 Li dyz + 26 -0.506600 1 Li dxz 114 0.506593 6 Li dxz + 111 -0.405292 6 Li dzz 140 0.405281 7 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.375216D+00 + MO Center= 4.1D-02, -3.6D-02, -3.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.665128 1 Li dzz 82 -0.665118 5 Li dzz + 25 0.590555 1 Li dxy 84 -0.590557 5 Li dxy + 19 -0.435256 1 Li dxy 78 0.435263 5 Li dxy + 77 0.391881 5 Li dxx 106 -0.391899 6 Li dxx + 9 -0.359156 1 Li pz 68 0.359156 5 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.375217D+00 + MO Center= 2.0D-01, 2.6D-01, 2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.582776 5 Li dyy 138 -0.582755 7 Li dyy + 111 -0.530041 6 Li dzz 140 0.530043 7 Li dzz + 77 -0.515942 5 Li dxx 85 -0.517408 5 Li dxz + 106 0.515962 6 Li dxx 143 0.517409 7 Li dxz + 113 0.470613 6 Li dxy 142 -0.470618 7 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.486088D+00 + MO Center= 3.6D-01, 5.1D-01, 3.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.999124 1 Li s 102 -4.622101 6 Li s + 6 4.560872 1 Li s 131 -2.788770 7 Li s + 94 -2.343642 6 Li s 27 -1.801945 1 Li dyy + 24 -1.744593 1 Li dxx 150 -1.726611 8 H s + 29 -1.707070 1 Li dzz 73 -1.588258 5 Li s + + Vector 130 Occ=0.000000D+00 E= 1.486089D+00 + MO Center= -9.6D-02, 5.6D-02, -5.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.696593 6 Li s 131 -6.755425 7 Li s + 94 3.901523 6 Li s 123 -3.424180 7 Li s + 73 -2.383323 5 Li s 117 -1.628909 6 Li dzz + 112 -1.492285 6 Li dxx 146 1.484982 7 Li dzz + 43 -1.476941 3 H s 14 1.442149 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.486090D+00 + MO Center= -2.6D-01, -5.7D-01, 2.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.733227 5 Li s 131 -5.576304 7 Li s + 65 4.426819 5 Li s 123 -2.825880 7 Li s + 102 -1.962552 6 Li s 86 -1.782918 5 Li dyy + 33 -1.675833 2 H s 83 -1.670039 5 Li dxx + 88 -1.646019 5 Li dzz 144 1.299998 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.531743D+00 + MO Center= 2.5D-05, 7.3D-05, 9.4D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.688899 1 Li s 65 13.689882 5 Li s + 94 13.690132 6 Li s 123 13.690292 7 Li s + 24 -4.537468 1 Li dxx 27 -4.537472 1 Li dyy + 29 -4.537462 1 Li dzz 83 -4.537640 5 Li dxx + 86 -4.537678 5 Li dyy 88 -4.537631 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.642402D+00 + MO Center= 2.6D-05, 3.2D-05, 7.6D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.261985 1 Li s 65 5.263857 5 Li s + 94 5.263947 6 Li s 123 5.262936 7 Li s + 24 -1.774427 1 Li dxx 27 -1.774426 1 Li dyy + 29 -1.774441 1 Li dzz 83 -1.775211 5 Li dxx + 86 -1.775227 5 Li dyy 88 -1.775204 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.683724D+00 + MO Center= -2.3D-01, 8.9D-01, 2.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 16.097292 7 Li s 65 -12.139083 5 Li s + 131 11.753856 7 Li s 73 -8.859841 5 Li s + 141 -7.255552 7 Li dxx 146 -7.237469 7 Li dzz + 144 -7.160933 7 Li dyy 83 5.502644 5 Li dxx + 88 5.484560 5 Li dzz 86 5.341253 5 Li dyy + + Vector 135 Occ=0.000000D+00 E= 1.683725D+00 + MO Center= 7.9D-01, -2.0D-01, 3.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.824414 6 Li s 65 -11.529341 5 Li s + 102 11.550741 6 Li s 73 -8.416847 5 Li s + 115 -7.150771 6 Li dyy 117 -7.092290 6 Li dzz + 112 -7.042463 6 Li dxx 123 -5.617857 7 Li s + 86 5.249255 5 Li dyy 88 5.190729 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.683726D+00 + MO Center= -5.5D-01, -6.9D-01, -6.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 17.605050 1 Li s 14 12.851030 1 Li s + 24 -7.903783 1 Li dxx 27 -7.881886 1 Li dyy + 29 -7.895286 1 Li dzz 94 -7.262753 6 Li s + 65 -5.673811 5 Li s 102 -5.300845 6 Li s + 123 -4.664900 7 Li s 73 -4.144496 5 Li s + + Vector 137 Occ=0.000000D+00 E= 2.613811D+00 + MO Center= 4.7D-05, 2.8D-05, 1.1D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.332749 2 H s 43 2.332760 3 H s + 53 2.332780 4 H s 150 2.332812 8 H s + 10 -1.596950 1 Li s 69 -1.596903 5 Li s + 98 -1.596882 6 Li s 127 -1.596963 7 Li s + 32 -1.375295 2 H s 42 -1.375316 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.692398D+00 + MO Center= 8.5D-01, 5.1D-01, 4.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.971097 1 Li s 131 -4.604926 7 Li s + 102 -2.283316 6 Li s 148 -2.219599 8 H s + 149 2.052817 8 H s 150 -1.703561 8 H s + 147 1.381533 8 H s 51 1.282211 4 H s + 52 -1.185890 4 H s 73 -1.082855 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.692399D+00 + MO Center= -5.3D-02, 8.0D-02, -9.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.837093 6 Li s 131 -6.376091 7 Li s + 41 -1.904054 3 H s 51 1.775586 4 H s + 42 1.761003 3 H s 52 -1.642176 4 H s + 14 -1.573430 1 Li s 43 -1.461398 3 H s + 53 1.362761 4 H s 40 1.185130 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.692401D+00 + MO Center= -8.0D-01, -5.9D-01, 5.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.119365 5 Li s 102 -4.046062 6 Li s + 131 -2.546153 7 Li s 31 -2.261138 2 H s + 32 2.091262 2 H s 33 -1.735470 2 H s + 14 -1.527150 1 Li s 30 1.407387 2 H s + 41 1.126837 3 H s 69 1.071355 5 Li s + + Vector 141 Occ=0.000000D+00 E= 4.146355D+00 + MO Center= 4.2D-01, 6.3D-02, -5.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.046341 5 Li s 102 -2.632677 6 Li s + 69 1.467280 5 Li s 98 -1.268058 6 Li s + 65 -1.013207 5 Li s 94 0.875630 6 Li s + 32 0.697409 2 H s 42 -0.602715 3 H s + 153 0.559008 8 H pz 55 -0.540598 4 H py + + Vector 142 Occ=0.000000D+00 E= 4.146355D+00 + MO Center= -4.0D-02, 1.2D-01, 2.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.832579 7 Li s 102 -2.198231 6 Li s + 73 -1.593031 5 Li s 127 1.364108 7 Li s + 98 -1.058797 6 Li s 14 0.958685 1 Li s + 123 -0.941968 7 Li s 69 -0.767211 5 Li s + 94 0.731117 6 Li s 52 0.648370 4 H s + + Vector 143 Occ=0.000000D+00 E= 4.146356D+00 + MO Center= -3.8D-01, -1.9D-01, -1.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.361414 1 Li s 131 -2.032158 7 Li s + 10 1.618874 1 Li s 6 -1.117896 1 Li s + 127 -0.978735 7 Li s 149 0.769481 8 H s + 102 -0.685068 6 Li s 123 0.675824 7 Li s + 73 -0.644187 5 Li s 36 0.560214 2 H pz + + Vector 144 Occ=0.000000D+00 E= 4.148056D+00 + MO Center= 4.7D-01, 2.4D-01, -1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.716585 1 Li px 124 -0.716523 7 Li px + 54 -0.611191 4 H px 151 0.611091 8 H px + 8 -0.567286 1 Li py 96 0.567056 6 Li py + 45 0.483908 3 H py 152 -0.483604 8 H py + 57 0.473502 4 H px 154 -0.473425 8 H px + + Vector 145 Occ=0.000000D+00 E= 4.148056D+00 + MO Center= -1.1D-01, 1.4D-01, 5.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.743002 1 Li pz 68 -0.742416 5 Li pz + 36 -0.633812 2 H pz 153 0.633118 8 H pz + 8 -0.501586 1 Li py 96 0.501378 6 Li py + 39 0.491021 2 H pz 156 -0.490494 8 H pz + 45 0.427803 3 H py 152 -0.427548 8 H py + + Vector 146 Occ=0.000000D+00 E= 4.148056D+00 + MO Center= -3.6D-01, -3.8D-01, -3.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.640809 5 Li py 125 0.640733 7 Li py + 66 0.621918 5 Li px 95 -0.622002 6 Li px + 97 0.589227 6 Li pz 126 -0.589028 7 Li pz + 35 -0.546526 2 H py 55 0.546593 4 H py + 34 0.530527 2 H px 44 -0.530428 3 H px + + Vector 147 Occ=0.000000D+00 E= 4.226501D+00 + MO Center= 6.7D-01, 5.2D-01, 4.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.938857 8 H s 6 1.690361 1 Li s + 52 -0.886962 4 H s 150 -0.857419 8 H s + 123 -0.773371 7 Li s 7 0.672040 1 Li px + 8 0.644605 1 Li py 151 0.641742 8 H px + 9 0.632121 1 Li pz 152 0.617503 8 H py + + Vector 148 Occ=0.000000D+00 E= 4.226502D+00 + MO Center= 1.1D-01, -1.8D-01, -7.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.683020 4 H s 123 1.467315 7 Li s + 42 -1.406336 3 H s 94 -1.226165 6 Li s + 53 -0.744289 4 H s 126 -0.642596 7 Li pz + 43 0.621894 3 H s 56 -0.609733 4 H pz + 97 0.584347 6 Li pz 125 -0.557950 7 Li py + + Vector 149 Occ=0.000000D+00 E= 4.226503D+00 + MO Center= -7.8D-01, -3.5D-01, 2.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836266 2 H s 65 1.601004 5 Li s + 42 -1.225430 3 H s 94 -1.068383 6 Li s + 33 -0.812024 2 H s 66 -0.672330 5 Li px + 34 -0.639742 2 H px 67 -0.601017 5 Li py + 35 -0.576514 2 H py 68 0.572319 5 Li pz + + Vector 150 Occ=0.000000D+00 E= 4.227879D+00 + MO Center= -2.1D-04, -5.0D-05, -1.6D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.527596 2 H px 44 0.527544 3 H px + 54 -0.527815 4 H px 151 -0.527671 8 H px + 37 -0.448920 2 H px 47 -0.448875 3 H px + 57 0.449124 4 H px 154 0.448998 8 H px + 35 -0.349861 2 H py 45 0.349864 3 H py + + Vector 151 Occ=0.000000D+00 E= 4.227879D+00 + MO Center= -1.2D-05, -9.0D-05, -9.2D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.506692 2 H pz 46 -0.506421 3 H pz + 56 -0.506573 4 H pz 153 0.506472 8 H pz + 39 -0.431147 2 H pz 49 0.430905 3 H pz + 59 0.431037 4 H pz 156 -0.430955 8 H pz + 35 0.407247 2 H py 45 -0.407503 3 H py + + Vector 152 Occ=0.000000D+00 E= 4.271881D+00 + MO Center= -6.0D-05, -4.2D-05, -1.8D-05, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.211034 2 H s 43 1.211019 3 H s + 53 1.211007 4 H s 150 1.210971 8 H s + 6 1.101359 1 Li s 32 -1.097590 2 H s + 42 -1.097560 3 H s 52 -1.097538 4 H s + 65 1.101239 5 Li s 94 1.101265 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.484691D+00 + MO Center= 6.0D-05, -5.5D-01, 2.3D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.160507 1 Li s 94 -2.160642 6 Li s + 14 -1.340258 1 Li s 102 1.340300 6 Li s + 1 -1.049738 1 Li s 89 1.049799 6 Li s + 65 1.036947 5 Li s 123 -1.036836 7 Li s + 2 1.020198 1 Li s 90 -1.020254 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.484691D+00 + MO Center= -2.3D-01, 1.0D-01, 6.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.457008 7 Li s 94 -1.975369 6 Li s + 131 -1.524258 7 Li s 102 1.225430 6 Li s + 118 -1.193812 7 Li s 119 1.160220 7 Li s + 6 -1.086811 1 Li s 89 0.959787 6 Li s + 90 -0.932777 6 Li s 127 -0.756205 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.484692D+00 + MO Center= 2.3D-01, 4.5D-01, -6.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.678315 5 Li s 6 -1.663098 1 Li s + 73 -1.661366 5 Li s 60 -1.301327 5 Li s + 61 1.264706 5 Li s 123 -1.225883 7 Li s + 14 1.032237 1 Li s 69 -0.824305 5 Li s + 1 0.808058 1 Li s 2 -0.785321 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.655178D+00 + MO Center= -1.6D-06, -3.2D-06, -2.4D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.973458 1 Li s 65 0.973474 5 Li s + 94 0.973466 6 Li s 123 0.973457 7 Li s + 1 -0.766012 1 Li s 60 -0.766008 5 Li s + 89 -0.766008 6 Li s 118 -0.766007 7 Li s + 2 0.698258 1 Li s 61 0.698252 5 Li s center of mass -------------- - x = -0.00000016 y = -0.00000021 z = -0.00000008 + x = -0.00000187 y = -0.00000145 z = -0.00000050 moments of inertia (a.u.) ------------------ - 218.653467998573 0.000035827994 -0.000002688883 - 0.000035827994 218.653474419490 -0.000004925156 - -0.000002688883 -0.000004925156 218.653491894439 + 218.938302943545 -0.000052534506 -0.000076730257 + -0.000052534506 218.938256825902 -0.000030538949 + -0.000076730257 -0.000030538949 218.938225364998 Multipole analysis of the density --------------------------------- @@ -14398,20 +26050,2175 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000001 0.000001 -0.000002 - 1 0 1 0 -0.000002 0.000000 0.000000 -0.000002 - 1 0 0 1 -0.000003 -0.000001 -0.000001 -0.000001 + 1 1 0 0 -0.000010 0.000005 0.000005 -0.000020 + 1 0 1 0 -0.000010 0.000003 0.000003 -0.000016 + 1 0 0 1 -0.000003 0.000001 0.000001 -0.000006 - 2 2 0 0 -16.541368 -36.210213 -36.210213 55.879057 - 2 1 1 0 0.000042 0.000029 0.000029 -0.000016 - 2 1 0 1 0.000002 -0.000001 -0.000001 0.000004 - 2 0 2 0 -16.541385 -36.210221 -36.210221 55.879056 - 2 0 1 1 -0.000002 -0.000004 -0.000004 0.000006 - 2 0 0 2 -16.541254 -36.210154 -36.210154 55.879053 + 2 2 0 0 -16.658911 -36.287959 -36.287959 55.917008 + 2 1 1 0 -0.000010 -0.000022 -0.000022 0.000034 + 2 1 0 1 -0.000015 -0.000035 -0.000035 0.000055 + 2 0 2 0 -16.658901 -36.287961 -36.287961 55.917020 + 2 0 1 1 -0.000038 -0.000043 -0.000043 0.000048 + 2 0 0 2 -16.658895 -36.287963 -36.287963 55.917030 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 23.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.823699 -1.823701 -1.823700 -0.000008 -0.000008 -0.000008 + 2 h -2.000404 -2.000402 2.000402 0.000075 0.000076 -0.000075 + 3 h -2.000407 2.000404 -2.000404 0.000075 -0.000075 0.000075 + 4 h 2.000405 -2.000408 -2.000408 -0.000075 0.000075 0.000075 + 5 li 1.823695 1.823698 -1.823698 0.000008 0.000008 -0.000008 + 6 li 1.823695 -1.823700 1.823700 0.000008 -0.000008 0.000008 + 7 li -1.823701 1.823695 1.823697 -0.000008 0.000008 0.000008 + 8 h 2.000415 2.000414 2.000413 -0.000075 -0.000075 -0.000075 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.55 | + ---------------------------------------- + | WALL | 0.00 | 0.55 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -30.25399553 -3.7D-05 0.00002 0.00001 0.01161 0.01550 45.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.02794 -0.00002 + 2 Stretch 1 3 2.02795 -0.00002 + 3 Stretch 1 4 2.02795 -0.00002 + 4 Stretch 1 5 2.72960 -0.00002 + 5 Stretch 1 6 2.72960 -0.00002 + 6 Stretch 1 7 2.72960 -0.00002 + 7 Stretch 2 6 2.02794 -0.00002 + 8 Stretch 2 7 2.02794 -0.00002 + 9 Stretch 3 5 2.02794 -0.00002 + 10 Stretch 3 7 2.02794 -0.00002 + 11 Stretch 4 5 2.02795 -0.00002 + 12 Stretch 4 6 2.02795 -0.00002 + 13 Stretch 5 6 2.72960 -0.00002 + 14 Stretch 5 7 2.72960 -0.00002 + 15 Stretch 5 8 2.02795 -0.00002 + 16 Stretch 6 7 2.72960 -0.00002 + 17 Stretch 6 8 2.02795 -0.00002 + 18 Stretch 7 8 2.02795 -0.00002 + 19 Bend 1 2 6 84.59767 0.00001 + 20 Bend 1 2 7 84.59767 0.00001 + 21 Bend 1 3 5 84.59757 0.00001 + 22 Bend 1 3 7 84.59758 0.00001 + 23 Bend 1 4 5 84.59751 0.00001 + 24 Bend 1 4 6 84.59750 0.00001 + 25 Bend 1 5 3 47.70124 -0.00000 + 26 Bend 1 5 4 47.70123 -0.00000 + 27 Bend 1 5 6 60.00000 -0.00000 + 28 Bend 1 5 7 60.00000 -0.00000 + 29 Bend 1 5 8 93.73915 -0.00000 + 30 Bend 1 6 2 47.70119 -0.00000 + 31 Bend 1 6 4 47.70123 -0.00000 + 32 Bend 1 6 5 59.99999 0.00000 + 33 Bend 1 6 7 60.00000 -0.00000 + 34 Bend 1 6 8 93.73911 -0.00000 + 35 Bend 1 7 2 47.70120 -0.00000 + 36 Bend 1 7 3 47.70125 -0.00000 + 37 Bend 1 7 5 60.00001 0.00000 + 38 Bend 1 7 6 60.00002 0.00000 + 39 Bend 1 7 8 93.73910 -0.00000 + 40 Bend 2 1 3 95.15762 -0.00000 + 41 Bend 2 1 4 95.15774 -0.00000 + 42 Bend 2 1 5 93.73880 -0.00000 + 43 Bend 2 1 6 47.70114 -0.00000 + 44 Bend 2 1 7 47.70112 -0.00000 + 45 Bend 2 6 4 95.15774 -0.00000 + 46 Bend 2 6 5 93.73882 -0.00000 + 47 Bend 2 6 7 47.70114 -0.00000 + 48 Bend 2 6 8 95.15788 -0.00000 + 49 Bend 2 7 3 95.15777 -0.00000 + 50 Bend 2 7 5 93.73888 -0.00000 + 51 Bend 2 7 6 47.70117 -0.00000 + 52 Bend 2 7 8 95.15786 -0.00000 + 53 Bend 3 1 4 95.15777 -0.00000 + 54 Bend 3 1 5 47.70119 -0.00000 + 55 Bend 3 1 6 93.73886 -0.00000 + 56 Bend 3 1 7 47.70117 -0.00000 + 57 Bend 3 5 4 95.15780 -0.00000 + 58 Bend 3 5 6 93.73888 -0.00000 + 59 Bend 3 5 7 47.70119 -0.00000 + 60 Bend 3 5 8 95.15792 -0.00000 + 61 Bend 3 7 5 47.70121 -0.00000 + 62 Bend 3 7 6 93.73895 -0.00000 + 63 Bend 3 7 8 95.15786 -0.00000 + 64 Bend 4 1 5 47.70126 -0.00000 + 65 Bend 4 1 6 47.70127 -0.00000 + 66 Bend 4 1 7 93.73894 -0.00000 + 67 Bend 4 5 6 47.70127 -0.00000 + 68 Bend 4 5 7 93.73894 -0.00000 + 69 Bend 4 5 8 95.15792 -0.00000 + 70 Bend 4 6 5 47.70124 -0.00000 + 71 Bend 4 6 7 93.73892 -0.00000 + 72 Bend 4 6 8 95.15785 -0.00000 + 73 Bend 5 1 6 60.00001 0.00000 + 74 Bend 5 1 7 59.99998 -0.00000 + 75 Bend 5 3 7 84.59760 0.00001 + 76 Bend 5 4 6 84.59750 0.00001 + 77 Bend 5 6 7 59.99998 -0.00000 + 78 Bend 5 6 8 47.70132 -0.00000 + 79 Bend 5 7 6 60.00004 0.00000 + 80 Bend 5 7 8 47.70134 -0.00000 + 81 Bend 5 8 6 84.59733 0.00001 + 82 Bend 5 8 7 84.59724 0.00001 + 83 Bend 6 1 7 59.99998 -0.00000 + 84 Bend 6 2 7 84.59769 0.00001 + 85 Bend 6 5 7 59.99998 -0.00000 + 86 Bend 6 5 8 47.70135 -0.00000 + 87 Bend 6 7 8 47.70138 -0.00000 + 88 Bend 6 8 7 84.59720 0.00001 + 89 Bend 7 5 8 47.70142 -0.00000 + 90 Bend 7 6 8 47.70142 -0.00000 + 91 Torsion 1 2 6 4 -5.30253 0.00001 + 92 Torsion 1 2 6 5 42.53190 0.00000 + 93 Torsion 1 2 6 7 85.06374 0.00000 + 94 Torsion 1 2 6 8 90.36640 -0.00000 + 95 Torsion 1 2 7 3 5.30254 -0.00001 + 96 Torsion 1 2 7 5 -42.53186 -0.00000 + 97 Torsion 1 2 7 6 -85.06374 -0.00000 + 98 Torsion 1 2 7 8 -90.36640 0.00000 + 99 Torsion 1 3 5 4 5.30258 -0.00001 + 100 Torsion 1 3 5 6 -42.53188 -0.00000 + 101 Torsion 1 3 5 7 -85.06366 -0.00000 + 102 Torsion 1 3 5 8 -90.36642 0.00000 + 103 Torsion 1 3 7 2 -5.30254 0.00001 + 104 Torsion 1 3 7 5 85.06365 0.00000 + 105 Torsion 1 3 7 6 42.53183 0.00000 + 106 Torsion 1 3 7 8 90.36640 -0.00000 + 107 Torsion 1 4 5 3 -5.30258 0.00001 + 108 Torsion 1 4 5 6 85.06359 0.00000 + 109 Torsion 1 4 5 7 42.53180 0.00000 + 110 Torsion 1 4 5 8 90.36642 -0.00000 + 111 Torsion 1 4 6 2 5.30253 -0.00001 + 112 Torsion 1 4 6 5 -85.06360 -0.00000 + 113 Torsion 1 4 6 7 -42.53181 -0.00000 + 114 Torsion 1 4 6 8 -90.36643 0.00000 + 115 Torsion 1 5 3 7 85.06366 0.00000 + 116 Torsion 1 5 4 6 -85.06359 -0.00000 + 117 Torsion 1 5 6 2 -35.26443 0.00000 + 118 Torsion 1 5 6 4 58.30983 -0.00000 + 119 Torsion 1 5 6 7 -70.52879 0.00000 + 120 Torsion 1 5 6 8 -128.83889 0.00000 + 121 Torsion 1 5 7 2 35.26441 0.00000 + 122 Torsion 1 5 7 3 -58.30984 0.00000 + 123 Torsion 1 5 7 6 70.52879 0.00000 + 124 Torsion 1 5 7 8 128.83878 -0.00000 + 125 Torsion 1 5 8 6 42.53162 0.00000 + 126 Torsion 1 5 8 7 -42.53171 -0.00000 + 127 Torsion 1 6 2 7 -85.06374 -0.00000 + 128 Torsion 1 6 4 5 85.06360 0.00000 + 129 Torsion 1 6 5 3 35.26445 0.00000 + 130 Torsion 1 6 5 4 -58.30983 0.00000 + 131 Torsion 1 6 5 7 70.52879 -0.00000 + 132 Torsion 1 6 5 8 128.83889 -0.00000 + 133 Torsion 1 6 7 2 58.30978 -0.00000 + 134 Torsion 1 6 7 3 -35.26440 -0.00000 + 135 Torsion 1 6 7 5 -70.52877 -0.00000 + 136 Torsion 1 6 7 8 -128.83870 0.00000 + 137 Torsion 1 6 8 5 -42.53161 -0.00000 + 138 Torsion 1 6 8 7 42.53176 0.00000 + 139 Torsion 1 7 2 6 85.06374 0.00000 + 140 Torsion 1 7 3 5 -85.06365 -0.00000 + 141 Torsion 1 7 5 3 58.30984 -0.00000 + 142 Torsion 1 7 5 4 -35.26438 0.00000 + 143 Torsion 1 7 5 6 -70.52879 -0.00000 + 144 Torsion 1 7 5 8 -128.83878 0.00000 + 145 Torsion 1 7 6 2 -58.30978 0.00000 + 146 Torsion 1 7 6 4 35.26438 0.00000 + 147 Torsion 1 7 6 5 70.52877 0.00000 + 148 Torsion 1 7 6 8 128.83870 -0.00000 + 149 Torsion 1 7 8 5 42.53171 0.00000 + 150 Torsion 1 7 8 6 -42.53177 -0.00000 + 151 Torsion 2 1 3 5 90.36621 -0.00000 + 152 Torsion 2 1 3 7 5.30253 -0.00001 + 153 Torsion 2 1 4 5 -90.36611 0.00000 + 154 Torsion 2 1 4 6 -5.30252 0.00001 + 155 Torsion 2 1 5 3 -93.57412 0.00000 + 156 Torsion 2 1 5 4 93.57428 -0.00000 + 157 Torsion 2 1 5 6 35.26440 -0.00000 + 158 Torsion 2 1 5 7 -35.26435 0.00000 + 159 Torsion 2 1 5 8 0.00008 0.00000 + 160 Torsion 2 1 6 4 172.85167 0.00001 + 161 Torsion 2 1 6 5 -128.83848 0.00000 + 162 Torsion 2 1 6 7 -58.30971 0.00000 + 163 Torsion 2 1 6 8 -93.57418 0.00000 + 164 Torsion 2 1 7 3 -172.85165 -0.00001 + 165 Torsion 2 1 7 5 128.83855 -0.00000 + 166 Torsion 2 1 7 6 58.30974 -0.00000 + 167 Torsion 2 1 7 8 93.57417 -0.00000 + 168 Torsion 2 6 1 3 93.57406 -0.00000 + 169 Torsion 2 6 1 4 -172.85167 -0.00001 + 170 Torsion 2 6 1 5 128.83848 -0.00000 + 171 Torsion 2 6 1 7 58.30971 -0.00000 + 172 Torsion 2 6 4 5 90.36613 -0.00000 + 173 Torsion 2 6 5 3 0.00000 0.00000 + 174 Torsion 2 6 5 4 -93.57427 0.00000 + 175 Torsion 2 6 5 7 35.26436 -0.00000 + 176 Torsion 2 6 5 8 93.57445 -0.00000 + 177 Torsion 2 6 7 3 -93.57418 0.00000 + 178 Torsion 2 6 7 5 -128.83855 0.00000 + 179 Torsion 2 6 7 8 172.85151 0.00001 + 180 Torsion 2 6 8 5 -90.36601 0.00000 + 181 Torsion 2 6 8 7 -5.30264 0.00001 + 182 Torsion 2 7 1 3 172.85165 0.00001 + 183 Torsion 2 7 1 4 -93.57415 0.00000 + 184 Torsion 2 7 1 5 -128.83855 0.00000 + 185 Torsion 2 7 1 6 -58.30974 0.00000 + 186 Torsion 2 7 3 5 -90.36619 0.00000 + 187 Torsion 2 7 5 3 93.57425 -0.00000 + 188 Torsion 2 7 5 4 0.00000 0.00000 + 189 Torsion 2 7 5 6 -35.26438 -0.00000 + 190 Torsion 2 7 5 8 -93.57437 0.00000 + 191 Torsion 2 7 6 4 93.57417 -0.00000 + 192 Torsion 2 7 6 5 128.83855 -0.00000 + 193 Torsion 2 7 6 8 -172.85151 -0.00001 + 194 Torsion 2 7 8 5 90.36612 -0.00000 + 195 Torsion 2 7 8 6 5.30264 -0.00001 + 196 Torsion 3 1 2 6 -90.36629 0.00000 + 197 Torsion 3 1 2 7 -5.30254 0.00001 + 198 Torsion 3 1 4 5 5.30258 -0.00001 + 199 Torsion 3 1 4 6 90.36617 -0.00000 + 200 Torsion 3 1 5 4 -172.85160 -0.00001 + 201 Torsion 3 1 5 6 128.83852 -0.00000 + 202 Torsion 3 1 5 7 58.30977 -0.00000 + 203 Torsion 3 1 5 8 93.57420 -0.00000 + 204 Torsion 3 1 6 4 -93.57427 0.00000 + 205 Torsion 3 1 6 5 -35.26442 -0.00000 + 206 Torsion 3 1 6 7 35.26435 -0.00000 + 207 Torsion 3 1 6 8 -0.00012 -0.00000 + 208 Torsion 3 1 7 5 -58.30980 0.00000 + 209 Torsion 3 1 7 6 -128.83861 0.00000 + 210 Torsion 3 1 7 8 -93.57417 0.00000 + 211 Torsion 3 5 1 4 172.85160 0.00001 + 212 Torsion 3 5 1 6 -128.83852 0.00000 + 213 Torsion 3 5 1 7 -58.30977 0.00000 + 214 Torsion 3 5 4 6 -90.36617 0.00000 + 215 Torsion 3 5 6 4 93.57428 -0.00000 + 216 Torsion 3 5 6 7 -35.26435 0.00000 + 217 Torsion 3 5 6 8 -93.57444 0.00000 + 218 Torsion 3 5 7 6 128.83863 -0.00000 + 219 Torsion 3 5 7 8 -172.85138 -0.00001 + 220 Torsion 3 5 8 6 90.36607 -0.00000 + 221 Torsion 3 5 8 7 5.30274 -0.00001 + 222 Torsion 3 7 1 4 93.57420 -0.00000 + 223 Torsion 3 7 1 5 58.30980 -0.00000 + 224 Torsion 3 7 1 6 128.83861 -0.00000 + 225 Torsion 3 7 2 6 90.36628 -0.00000 + 226 Torsion 3 7 5 4 -93.57423 0.00000 + 227 Torsion 3 7 5 6 -128.83863 0.00000 + 228 Torsion 3 7 5 8 172.85138 0.00001 + 229 Torsion 3 7 6 4 0.00000 -0.00000 + 230 Torsion 3 7 6 5 35.26437 0.00000 + 231 Torsion 3 7 6 8 93.57430 -0.00000 + 232 Torsion 3 7 8 5 -5.30274 0.00001 + 233 Torsion 3 7 8 6 -90.36622 0.00000 + 234 Torsion 4 1 2 6 5.30253 -0.00001 + 235 Torsion 4 1 2 7 90.36629 -0.00000 + 236 Torsion 4 1 3 5 -5.30258 0.00001 + 237 Torsion 4 1 3 7 -90.36626 0.00000 + 238 Torsion 4 1 5 6 -58.30988 0.00000 + 239 Torsion 4 1 5 7 -128.83863 0.00000 + 240 Torsion 4 1 5 8 -93.57420 0.00000 + 241 Torsion 4 1 6 5 58.30985 -0.00000 + 242 Torsion 4 1 6 7 128.83862 -0.00000 + 243 Torsion 4 1 6 8 93.57415 -0.00000 + 244 Torsion 4 1 7 5 35.26440 -0.00000 + 245 Torsion 4 1 7 6 -35.26441 -0.00000 + 246 Torsion 4 1 7 8 0.00000 -0.00000 + 247 Torsion 4 5 1 6 58.30988 -0.00000 + 248 Torsion 4 5 1 7 128.83863 -0.00000 + 249 Torsion 4 5 3 7 90.36624 -0.00000 + 250 Torsion 4 5 6 7 -128.83863 0.00000 + 251 Torsion 4 5 6 8 172.85128 0.00001 + 252 Torsion 4 5 7 6 35.26440 0.00000 + 253 Torsion 4 5 7 8 93.57439 -0.00000 + 254 Torsion 4 5 8 6 -5.30282 0.00001 + 255 Torsion 4 5 8 7 -90.36615 0.00000 + 256 Torsion 4 6 1 5 -58.30985 0.00000 + 257 Torsion 4 6 1 7 -128.83862 0.00000 + 258 Torsion 4 6 2 7 -90.36627 0.00000 + 259 Torsion 4 6 5 7 128.83863 -0.00000 + 260 Torsion 4 6 5 8 -172.85128 -0.00001 + 261 Torsion 4 6 7 5 -35.26439 -0.00000 + 262 Torsion 4 6 7 8 -93.57432 0.00000 + 263 Torsion 4 6 8 5 5.30282 -0.00001 + 264 Torsion 4 6 8 7 90.36619 -0.00000 + 265 Torsion 5 1 2 6 -42.53191 -0.00000 + 266 Torsion 5 1 2 7 42.53184 0.00000 + 267 Torsion 5 1 3 7 -85.06368 -0.00000 + 268 Torsion 5 1 4 6 85.06359 0.00000 + 269 Torsion 5 1 6 7 70.52877 -0.00000 + 270 Torsion 5 1 6 8 35.26430 -0.00000 + 271 Torsion 5 1 7 6 -70.52881 -0.00000 + 272 Torsion 5 1 7 8 -35.26437 -0.00000 + 273 Torsion 5 3 1 6 42.53188 0.00000 + 274 Torsion 5 3 1 7 85.06368 0.00000 + 275 Torsion 5 3 7 6 -42.53182 -0.00000 + 276 Torsion 5 3 7 8 5.30276 -0.00001 + 277 Torsion 5 4 1 6 -85.06359 -0.00000 + 278 Torsion 5 4 1 7 -42.53179 -0.00000 + 279 Torsion 5 4 6 7 42.53179 0.00000 + 280 Torsion 5 4 6 8 -5.30283 0.00000 + 281 Torsion 5 6 1 7 -70.52877 0.00000 + 282 Torsion 5 6 2 7 -42.53184 -0.00000 + 283 Torsion 5 6 7 8 -58.30994 0.00000 + 284 Torsion 5 6 8 7 85.06337 0.00000 + 285 Torsion 5 7 1 6 70.52881 0.00000 + 286 Torsion 5 7 2 6 42.53187 0.00000 + 287 Torsion 5 7 6 8 58.30994 -0.00000 + 288 Torsion 5 7 8 6 -85.06347 -0.00000 + 289 Torsion 5 8 6 7 -85.06337 -0.00000 + 290 Torsion 5 8 7 6 85.06347 0.00000 + 291 Torsion 6 1 2 7 85.06375 0.00000 + 292 Torsion 6 1 3 7 -42.53180 -0.00000 + 293 Torsion 6 1 5 7 -70.52875 0.00000 + 294 Torsion 6 1 5 8 -35.26432 0.00000 + 295 Torsion 6 1 7 8 35.26444 0.00000 + 296 Torsion 6 2 1 7 -85.06375 -0.00000 + 297 Torsion 6 2 7 8 -5.30266 0.00001 + 298 Torsion 6 4 1 7 42.53180 0.00000 + 299 Torsion 6 4 5 7 -42.53179 -0.00000 + 300 Torsion 6 4 5 8 5.30283 -0.00001 + 301 Torsion 6 5 1 7 70.52875 -0.00000 + 302 Torsion 6 5 3 7 42.53178 0.00000 + 303 Torsion 6 5 7 8 58.30999 -0.00000 + 304 Torsion 6 5 8 7 -85.06333 -0.00000 + 305 Torsion 6 7 5 8 -58.30999 0.00000 + 306 Torsion 6 8 5 7 85.06333 0.00000 + 307 Torsion 7 1 5 8 35.26443 0.00000 + 308 Torsion 7 1 6 8 -35.26447 -0.00000 + 309 Torsion 7 2 6 8 5.30266 -0.00001 + 310 Torsion 7 3 5 8 -5.30276 0.00001 + 311 Torsion 7 5 6 8 -58.31009 0.00000 + 312 Torsion 7 6 5 8 58.31009 -0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(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: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 23.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 45.7 + Time prior to 1st pass: 45.7 + + Grid_pts file = /scratch/metagga_dat.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 33775025 + + Grid integrated density: 16.000225726865 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.75 6750794 + Stack Space remaining (MW): 13.11 13106180 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -30.2539962240 -5.30D+01 4.77D-05 8.79D-07 46.0 + Grid integrated density: 16.000225817569 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -30.2539960598 1.64D-07 1.52D-05 1.54D-07 46.3 + Grid integrated density: 16.000225819025 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -30.2540018470 -5.79D-06 7.75D-05 8.27D-08 46.6 + Grid integrated density: 16.000225804993 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -30.2539960873 5.76D-06 2.81D-05 1.73D-08 46.9 + Grid integrated density: 16.000225815144 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -30.2539960982 -1.09D-08 8.95D-06 3.10D-09 47.2 + + + Total DFT energy = -30.253996098166 + One electron energy = -87.049897907637 + Coulomb energy = 40.474953032992 + Exchange-Corr. energy = -6.403681765655 + Nuclear repulsion energy = 22.724630542133 + + Numeric. integr. density = 16.000225815144 + + Total iterative time = 1.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.615186D+00 + MO Center= 1.2D-05, -9.7D-05, 7.8D-06, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.292345 1 Li s 60 0.292320 5 Li s + 89 0.292351 6 Li s 118 0.292318 7 Li s + 2 0.218773 1 Li s 61 0.218755 5 Li s + 90 0.218778 6 Li s 119 0.218753 7 Li s + 6 0.050769 1 Li s 65 0.050766 5 Li s + + Vector 2 Occ=2.000000D+00 E=-1.614301D+00 + MO Center= 1.7D-01, -9.5D-01, 1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.447741 6 Li s 1 -0.375203 1 Li s + 90 0.329020 6 Li s 2 -0.275716 1 Li s + 102 0.134733 6 Li s 14 -0.112789 1 Li s + 98 0.052344 6 Li s 10 -0.043842 1 Li s + 112 -0.043770 6 Li dxx 117 -0.043779 6 Li dzz + + Vector 3 Occ=2.000000D+00 E=-1.614301D+00 + MO Center= -3.4D-02, -5.4D-03, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.341045 1 Li s 60 -0.330528 5 Li s + 2 0.250615 1 Li s 118 -0.248513 7 Li s + 61 -0.242887 5 Li s 89 0.237939 6 Li s + 119 -0.182618 7 Li s 90 0.174848 6 Li s + 14 0.102614 1 Li s 73 -0.099536 5 Li s + + Vector 4 Occ=2.000000D+00 E=-1.614301D+00 + MO Center= -1.4D-01, 9.6D-01, 1.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.441849 7 Li s 60 -0.383400 5 Li s + 119 0.324691 7 Li s 61 -0.281740 5 Li s + 131 0.133024 7 Li s 73 -0.115234 5 Li s + 127 0.051664 7 Li s 69 -0.044801 5 Li s + 141 -0.043204 7 Li dxx 146 -0.043205 7 Li dzz + + Vector 5 Occ=2.000000D+00 E=-1.897539D-01 + MO Center= -7.9D-06, -5.6D-06, -1.9D-06, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.160305 1 Li s 65 0.160296 5 Li s + 94 0.160299 6 Li s 123 0.160295 7 Li s + 32 0.122964 2 H s 42 0.122962 3 H s + 52 0.122964 4 H s 149 0.122962 8 H s + 31 0.120805 2 H s 41 0.120804 3 H s + + Vector 6 Occ=2.000000D+00 E=-1.349868D-01 + MO Center= -7.0D-01, -6.1D-01, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.358129 5 Li s 32 0.332039 2 H s + 31 0.234064 2 H s 73 0.157557 5 Li s + 98 -0.157705 6 Li s 30 0.149110 2 H s + 42 -0.146148 3 H s 65 -0.141170 5 Li s + 127 -0.128838 7 Li s 52 -0.119411 4 H s + + Vector 7 Occ=2.000000D+00 E=-1.349867D-01 + MO Center= -8.5D-02, 1.1D-01, -8.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.307994 6 Li s 42 0.285401 3 H s + 127 -0.276343 7 Li s 52 -0.256062 4 H s + 41 0.201180 3 H s 51 -0.180498 4 H s + 102 0.136376 6 Li s 40 0.128162 3 H s + 131 -0.122946 7 Li s 94 -0.121328 6 Li s + + Vector 8 Occ=2.000000D+00 E=-1.349866D-01 + MO Center= 7.9D-01, 5.0D-01, 4.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.350437 1 Li s 149 0.324886 8 H s + 148 0.229021 8 H s 127 -0.195603 7 Li s + 52 -0.181365 4 H s 14 0.153692 1 Li s + 147 0.145897 8 H s 6 -0.138120 1 Li s + 51 -0.127849 4 H s 98 -0.107418 6 Li s + + Vector 9 Occ=0.000000D+00 E=-5.210390D-02 + MO Center= -9.0D-05, -1.9D-04, 2.4D-04, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.307895 1 Li px 12 0.308039 1 Li py + 13 0.307886 1 Li pz 70 -0.307874 5 Li px + 71 -0.307792 5 Li py 72 0.307722 5 Li pz + 99 -0.308204 6 Li px 100 0.308247 6 Li py + 101 -0.308252 6 Li pz 128 0.307985 7 Li px + + Vector 10 Occ=0.000000D+00 E=-4.483723D-02 + MO Center= -4.1D-01, 3.6D-01, 2.0D+00, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 3.860432 7 Li s 131 -3.387447 7 Li s + 98 -3.184566 6 Li s 102 2.759802 6 Li s + 129 -1.245583 7 Li py 128 1.207534 7 Li px + 100 -1.085778 6 Li py 99 1.047677 6 Li px + 130 -0.972289 7 Li pz 101 0.692199 6 Li pz + + Vector 11 Occ=0.000000D+00 E=-4.483700D-02 + MO Center= -8.7D-01, -1.6D+00, -4.7D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.934122 1 Li s 14 -3.431737 1 Li s + 98 -2.669683 6 Li s 102 2.347997 6 Li s + 127 -1.626176 7 Li s 131 1.382960 7 Li s + 13 1.312969 1 Li pz 11 1.135176 1 Li px + 12 1.042336 1 Li py 101 1.014180 6 Li pz + + Vector 12 Occ=0.000000D+00 E=-4.483604D-02 + MO Center= 1.3D+00, 1.2D+00, -1.5D+00, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.343680 5 Li s 73 -3.801429 5 Li s + 10 -1.803517 1 Li s 14 1.555781 1 Li s + 98 -1.327417 6 Li s 71 -1.305845 5 Li py + 70 -1.295547 5 Li px 72 1.252946 5 Li pz + 127 -1.213138 7 Li s 102 1.158667 6 Li s + + Vector 13 Occ=0.000000D+00 E=-2.313015D-02 + MO Center= 5.7D-01, 1.4D+00, 7.4D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.614681 1 Li s 150 -1.541072 8 H s + 10 1.515152 1 Li s 43 0.965160 3 H s + 98 -0.953405 6 Li s 102 0.956135 6 Li s + 128 0.673091 7 Li px 72 0.647655 5 Li pz + 100 0.612250 6 Li py 16 -0.578084 1 Li py + + Vector 14 Occ=0.000000D+00 E=-2.312984D-02 + MO Center= -1.5D+00, -1.8D-01, 2.6D-01, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.421348 5 Li s 33 1.391601 2 H s + 69 -1.370259 5 Li s 43 -1.206628 3 H s + 102 -1.211630 6 Li s 98 1.190380 6 Li s + 129 0.624005 7 Li py 13 -0.591112 1 Li pz + 74 -0.584464 5 Li px 103 0.572765 6 Li px + + Vector 15 Occ=0.000000D+00 E=-2.312921D-02 + MO Center= 9.1D-01, -1.2D+00, -1.0D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.615196 4 H s 127 -1.596076 7 Li s + 131 1.575985 7 Li s 73 -0.739692 5 Li s + 33 -0.709506 2 H s 69 0.697437 5 Li s + 11 -0.683171 1 Li px 101 0.678188 6 Li pz + 71 0.664646 5 Li py 102 -0.530352 6 Li s + + Vector 16 Occ=0.000000D+00 E=-2.216360D-02 + MO Center= -1.2D-04, 1.4D-04, 8.0D-04, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.539905 5 Li pz 17 0.535087 1 Li pz + 134 -0.534464 7 Li pz 105 -0.530444 6 Li pz + 104 -0.363144 6 Li py 16 -0.361107 1 Li py + 133 0.354838 7 Li py 75 0.351604 5 Li py + 13 0.347950 1 Li pz 72 0.348851 5 Li pz + + Vector 17 Occ=0.000000D+00 E=-2.216359D-02 + MO Center= 5.2D-04, -1.2D-04, 7.9D-05, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.520442 1 Li px 74 -0.515108 5 Li px + 103 -0.514125 6 Li px 132 0.511808 7 Li px + 133 0.417241 7 Li py 75 0.413109 5 Li py + 104 -0.410146 6 Li py 16 -0.404438 1 Li py + 11 0.336100 1 Li px 70 -0.334972 5 Li px + + Vector 18 Occ=0.000000D+00 E=-4.947674D-03 + MO Center= 5.5D-05, -4.1D-04, 1.1D-04, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.833090 2 H s 43 1.833103 3 H s + 53 1.833098 4 H s 150 1.832931 8 H s + 12 -1.019649 1 Li py 13 -1.020006 1 Li pz + 70 1.018362 5 Li px 71 1.019018 5 Li py + 99 1.019379 6 Li px 100 -1.018513 6 Li py + + Vector 19 Occ=0.000000D+00 E=-2.266002D-03 + MO Center= -5.8D-04, 3.6D-03, -4.3D-02, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 3.278499 5 Li py 17 -3.195645 1 Li pz + 105 -3.136713 6 Li pz 133 -3.063858 7 Li py + 16 3.027055 1 Li py 76 2.960273 5 Li pz + 134 2.901761 7 Li pz 104 -2.812857 6 Li py + 102 1.431782 6 Li s 73 -1.392536 5 Li s + + Vector 20 Occ=0.000000D+00 E=-2.264388D-03 + MO Center= -4.3D-01, -1.7D-02, 2.3D-02, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -4.274832 7 Li px 15 4.116636 1 Li px + 16 -2.728803 1 Li py 104 2.741070 6 Li py + 75 2.464447 5 Li py 133 -2.448729 7 Li py + 105 1.656103 6 Li pz 134 -1.648794 7 Li pz + 128 -1.627245 7 Li px 11 1.588899 1 Li px + + Vector 21 Occ=0.000000D+00 E=-2.263668D-03 + MO Center= 4.4D-01, 6.2D-03, 8.6D-03, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 4.194377 5 Li px 103 -4.184037 6 Li px + 105 2.639386 6 Li pz 134 -2.637490 7 Li pz + 17 -2.564587 1 Li pz 76 2.564930 5 Li pz + 75 -1.635346 5 Li py 133 1.620564 7 Li py + 70 1.608825 5 Li px 99 -1.605762 6 Li px + + Vector 22 Occ=0.000000D+00 E= 2.861139D-03 + MO Center= 1.4D-02, -8.4D-03, 1.1D-02, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.523317 2 H s 43 2.521285 3 H s + 53 2.523621 4 H s 150 2.523531 8 H s + 103 1.164894 6 Li px 104 -1.162788 6 Li py + 105 1.159408 6 Li pz 74 1.137283 5 Li px + 134 1.137911 7 Li pz 76 -1.126852 5 Li pz + + Vector 23 Occ=0.000000D+00 E= 4.767082D-03 + MO Center= 2.2D+00, -2.5D+00, 1.3D+00, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.474592 6 Li s 14 -12.300617 1 Li s + 73 -10.739478 5 Li s 105 -3.558646 6 Li pz + 103 -3.259130 6 Li px 104 3.212543 6 Li py + 17 -2.166912 1 Li pz 76 -1.998970 5 Li pz + 15 -1.869535 1 Li px 75 1.624014 5 Li py + + Vector 24 Occ=0.000000D+00 E= 4.768719D-03 + MO Center= 1.4D-01, 1.3D-01, -3.4D+00, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -21.042266 5 Li s 14 20.249375 1 Li s + 75 3.119786 5 Li py 74 3.078139 5 Li px + 16 3.022622 1 Li py 15 2.990316 1 Li px + 76 -2.449253 5 Li pz 17 2.305182 1 Li pz + 102 1.029865 6 Li s 104 0.825134 6 Li py + + Vector 25 Occ=0.000000D+00 E= 4.777106D-03 + MO Center= -2.3D+00, 2.4D+00, 2.1D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 24.777331 7 Li s 73 -9.075290 5 Li s + 14 -8.706084 1 Li s 102 -6.995528 6 Li s + 134 -3.453861 7 Li pz 132 3.393692 7 Li px + 133 -3.384989 7 Li py 76 -1.628569 5 Li pz + 17 -1.595585 1 Li pz 74 1.574322 5 Li px + + Vector 26 Occ=0.000000D+00 E= 1.370098D-02 + MO Center= -1.5D+00, 9.3D-01, -7.4D-01, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 109.389875 6 Li s 73 -61.025826 5 Li s + 14 -33.802537 1 Li s 131 -14.563553 7 Li s + 105 -11.903245 6 Li pz 104 11.039220 6 Li py + 103 -9.824441 6 Li px 98 8.699661 6 Li s + 76 -8.509868 5 Li pz 75 7.660692 5 Li py + + Vector 27 Occ=0.000000D+00 E= 1.377441D-02 + MO Center= 8.5D-02, 1.2D-01, 1.6D+00, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 93.280768 1 Li s 73 -87.663406 5 Li s + 102 -18.423407 6 Li s 131 12.806737 7 Li s + 15 11.278925 1 Li px 74 10.878559 5 Li px + 16 9.879321 1 Li py 75 9.487781 5 Li py + 10 7.379880 1 Li s 69 -6.953024 5 Li s + + Vector 28 Occ=0.000000D+00 E= 1.387742D-02 + MO Center= 1.4D+00, -1.1D+00, -9.0D-01, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 110.278550 7 Li s 14 -52.946579 1 Li s + 73 -35.689097 5 Li s 102 -21.642619 6 Li s + 134 -11.682711 7 Li pz 133 -11.053751 7 Li py + 132 10.278738 7 Li px 127 8.694558 7 Li s + 17 -7.675480 1 Li pz 16 -7.038342 1 Li py + + Vector 29 Occ=0.000000D+00 E= 1.697668D-02 + MO Center= 2.7D-04, 2.7D-03, 2.7D-03, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -0.876136 6 Li pz 134 -0.872342 7 Li pz + 17 0.863899 1 Li pz 76 0.852249 5 Li pz + 75 0.745468 5 Li py 133 0.734781 7 Li py + 16 -0.722706 1 Li py 104 -0.720010 6 Li py + 72 -0.479818 5 Li pz 13 -0.475419 1 Li pz + + Vector 30 Occ=0.000000D+00 E= 1.697670D-02 + MO Center= 1.5D-03, -2.9D-03, -1.6D-03, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -0.925978 5 Li px 103 -0.925588 6 Li px + 132 0.927587 7 Li px 15 0.908724 1 Li px + 16 -0.596264 1 Li py 104 -0.584071 6 Li py + 75 0.569364 5 Li py 133 0.563339 7 Li py + 11 -0.511377 1 Li px 70 0.506774 5 Li px + + Vector 31 Occ=0.000000D+00 E= 3.128999D-02 + MO Center= 1.0D-01, -3.7D-02, 1.0D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 98.119086 6 Li s 73 -44.173838 5 Li s + 14 -38.387391 1 Li s 98 19.430807 6 Li s + 131 -15.558108 7 Li s 105 -11.490513 6 Li pz + 104 10.547142 6 Li py 103 -10.436711 6 Li px + 69 -8.649662 5 Li s 10 -7.575622 1 Li s + + Vector 32 Occ=0.000000D+00 E= 3.137787D-02 + MO Center= 1.2D-02, -1.4D-02, -1.1D-01, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 82.113979 1 Li s 73 -80.968532 5 Li s + 10 16.391117 1 Li s 69 -16.136806 5 Li s + 15 9.969258 1 Li px 16 9.912752 1 Li py + 74 9.923327 5 Li px 75 9.762738 5 Li py + 17 7.276754 1 Li pz 76 -7.104003 5 Li pz + + Vector 33 Occ=0.000000D+00 E= 3.147501D-02 + MO Center= -1.0D-01, 1.0D-01, 5.7D-02, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 98.807538 7 Li s 14 -41.710647 1 Li s + 73 -38.878624 5 Li s 127 19.892787 7 Li s + 102 -18.219117 6 Li s 134 -11.321273 7 Li pz + 132 10.656915 7 Li px 133 -10.686311 7 Li py + 10 -8.721845 1 Li s 69 -7.648300 5 Li s + + Vector 34 Occ=0.000000D+00 E= 3.276560D-02 + MO Center= -9.8D-03, -8.1D-03, 1.7D-03, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.282827 2 H s 43 3.270565 3 H s + 53 3.275176 4 H s 150 3.263897 8 H s + 127 -3.023162 7 Li s 10 -2.971531 1 Li s + 69 -2.979479 5 Li s 98 -2.954465 6 Li s + 11 -1.371126 1 Li px 129 1.377559 7 Li py + + Vector 35 Occ=0.000000D+00 E= 3.334278D-02 + MO Center= 1.0D+00, -1.6D+00, 8.8D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 41.292366 6 Li s 14 -22.788444 1 Li s + 98 -17.113756 6 Li s 73 -12.047734 5 Li s + 10 8.889354 1 Li s 131 -6.456528 7 Li s + 105 -5.207373 6 Li pz 69 5.173804 5 Li s + 103 -4.994611 6 Li px 104 4.578921 6 Li py + + Vector 36 Occ=0.000000D+00 E= 3.334478D-02 + MO Center= 8.9D-02, 6.7D-02, -1.8D+00, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -34.998535 5 Li s 14 34.588551 1 Li s + 69 14.427755 5 Li s 10 -13.534949 1 Li s + 102 6.465351 6 Li s 131 -6.053894 7 Li s + 75 4.843030 5 Li py 16 4.794760 1 Li py + 74 4.362095 5 Li px 15 4.307839 1 Li px + + Vector 37 Occ=0.000000D+00 E= 3.334712D-02 + MO Center= -1.2D+00, 1.5D+00, 9.2D-01, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 43.550081 7 Li s 73 -21.523156 5 Li s + 127 -16.766010 7 Li s 14 -14.563714 1 Li s + 69 8.326097 5 Li s 102 -7.462888 6 Li s + 10 5.868044 1 Li s 134 -5.432407 7 Li pz + 132 5.176636 7 Li px 133 -4.915038 7 Li py + + Vector 38 Occ=0.000000D+00 E= 3.563442D-02 + MO Center= 3.9D-01, -1.3D-02, -2.3D-02, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.148167 5 Li px 103 -7.137521 6 Li px + 76 4.888997 5 Li pz 17 -4.814485 1 Li pz + 105 4.603540 6 Li pz 134 -4.525707 7 Li pz + 70 -2.741383 5 Li px 99 2.746118 6 Li px + 16 2.622727 1 Li py 104 -2.584964 6 Li py + + Vector 39 Occ=0.000000D+00 E= 3.563526D-02 + MO Center= -3.9D-01, -6.0D-02, 6.8D-02, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.251252 1 Li px 132 -6.939545 7 Li px + 16 -5.215368 1 Li py 104 5.164774 6 Li py + 133 -4.222308 7 Li py 75 4.177510 5 Li py + 134 -3.134933 7 Li pz 105 3.100833 6 Li pz + 128 2.801506 7 Li px 11 -2.683377 1 Li px + + Vector 40 Occ=0.000000D+00 E= 3.563927D-02 + MO Center= 3.7D-03, 3.8D-02, -8.5D-02, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 -5.953238 7 Li py 76 5.813279 5 Li pz + 75 5.475721 5 Li py 17 -5.264621 1 Li pz + 134 5.271299 7 Li pz 104 -5.089190 6 Li py + 105 -4.723519 6 Li pz 16 4.612603 1 Li py + 102 -3.367287 6 Li s 73 3.200326 5 Li s + + Vector 41 Occ=0.000000D+00 E= 6.729571D-02 + MO Center= 1.6D-04, 3.2D-04, 3.3D-04, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.850698 1 Li pz 72 0.851648 5 Li pz + 101 -0.850671 6 Li pz 130 -0.850810 7 Li pz + 12 -0.680889 1 Li py 71 0.679707 5 Li py + 100 -0.680760 6 Li py 129 0.680389 7 Li py + 17 -0.625255 1 Li pz 76 -0.623636 5 Li pz + + Vector 42 Occ=0.000000D+00 E= 6.729574D-02 + MO Center= -5.4D-05, -2.5D-04, -1.6D-04, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.884693 1 Li px 70 -0.884162 5 Li px + 99 -0.884086 6 Li px 128 0.883654 7 Li px + 15 -0.648327 1 Li px 74 0.649510 5 Li px + 103 0.649594 6 Li px 132 -0.650361 7 Li px + 7 -0.588697 1 Li px 12 -0.589093 1 Li py + + Vector 43 Occ=0.000000D+00 E= 7.928408D-02 + MO Center= -2.1D-01, 1.4D-01, -1.3D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 65.736036 6 Li s 73 -33.687984 5 Li s + 14 -17.569948 1 Li s 131 -14.478457 7 Li s + 105 -6.883673 6 Li pz 104 6.773951 6 Li py + 43 -6.655842 3 H s 103 -6.116594 6 Li px + 76 -4.554001 5 Li pz 75 4.405814 5 Li py + + Vector 44 Occ=0.000000D+00 E= 7.931761D-02 + MO Center= -3.6D-02, -7.7D-02, 1.9D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 57.200659 5 Li s 14 -44.725572 1 Li s + 131 -24.414416 7 Li s 102 11.939229 6 Li s + 74 -6.988557 5 Li px 15 -6.080463 1 Li px + 33 -5.760637 2 H s 75 -5.519913 5 Li py + 76 4.702442 5 Li pz 16 -4.598952 1 Li py + + Vector 45 Occ=0.000000D+00 E= 7.933559D-02 + MO Center= 2.4D-01, -6.2D-02, -5.7D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 60.953190 7 Li s 14 -46.897104 1 Li s + 73 -9.865482 5 Li s 134 -6.767368 7 Li pz + 133 -6.537369 7 Li py 53 -6.110400 4 H s + 17 -5.732582 1 Li pz 16 -5.507763 1 Li py + 132 5.039588 7 Li px 150 4.725766 8 H s + + Vector 46 Occ=0.000000D+00 E= 8.308496D-02 + MO Center= 4.8D-03, -2.9D-03, 4.2D-03, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 13.285629 2 H s 43 13.265685 3 H s + 53 13.287110 4 H s 150 13.293391 8 H s + 10 -10.393361 1 Li s 69 -10.376147 5 Li s + 98 -10.369207 6 Li s 127 -10.376144 7 Li s + 11 -2.841174 1 Li px 12 -2.836052 1 Li py + + Vector 47 Occ=0.000000D+00 E= 9.456224D-02 + MO Center= 1.9D-02, -3.8D-02, 1.5D-02, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 48.879386 6 Li s 14 -31.126356 1 Li s + 98 -21.169938 6 Li s 10 13.433731 1 Li s + 73 -12.717563 5 Li s 69 5.485716 5 Li s + 105 -5.467979 6 Li pz 103 -5.143481 6 Li px + 131 -5.035123 7 Li s 104 4.364310 6 Li py + + Vector 48 Occ=0.000000D+00 E= 9.457556D-02 + MO Center= 4.6D-03, 2.4D-03, -3.6D-02, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 43.326906 5 Li s 14 -38.254948 1 Li s + 69 -18.836324 5 Li s 10 16.501960 1 Li s + 102 -12.243924 6 Li s 131 7.171853 7 Li s + 75 -5.339098 5 Li py 98 5.285480 6 Li s + 16 -4.964576 1 Li py 74 -4.517699 5 Li px + + Vector 49 Occ=0.000000D+00 E= 9.459855D-02 + MO Center= -2.4D-02, 3.4D-02, 2.2D-02, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 50.928566 7 Li s 73 -24.786443 5 Li s + 127 -21.997355 7 Li s 14 -15.223436 1 Li s + 102 -10.918859 6 Li s 69 10.641615 5 Li s + 10 6.674396 1 Li s 134 -5.458344 7 Li pz + 132 5.274701 7 Li px 133 -4.870767 7 Li py + + Vector 50 Occ=0.000000D+00 E= 1.022641D-01 + MO Center= -7.8D-04, 6.7D-04, -4.4D-04, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.009338 1 Li s 69 3.009451 5 Li s + 98 3.005707 6 Li s 127 3.009664 7 Li s + 6 -1.039856 1 Li s 65 -1.039908 5 Li s + 94 -1.040055 6 Li s 123 -1.040109 7 Li s + 33 -0.874158 2 H s 43 -0.874079 3 H s + + Vector 51 Occ=0.000000D+00 E= 1.327888D-01 + MO Center= -2.1D-01, -1.7D-01, 3.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 2.027040 6 Li pz 130 -2.024135 7 Li pz + 105 -1.983393 6 Li pz 134 1.988524 7 Li pz + 97 -1.723525 6 Li pz 126 1.725783 7 Li pz + 11 1.714560 1 Li px 128 -1.716448 7 Li px + 15 -1.684212 1 Li px 132 1.679697 7 Li px + + Vector 52 Occ=0.000000D+00 E= 1.327889D-01 + MO Center= 2.6D-01, 1.0D-01, 4.3D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.015790 5 Li px 99 -2.015053 6 Li px + 74 -1.975746 5 Li px 103 1.980031 6 Li px + 66 -1.715845 5 Li px 95 1.716884 6 Li px + 71 -1.656624 5 Li py 129 1.656476 7 Li py + 75 1.622664 5 Li py 133 -1.627930 7 Li py + + Vector 53 Occ=0.000000D+00 E= 1.327890D-01 + MO Center= -5.2D-02, 7.2D-02, -3.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.169502 1 Li pz 72 -2.167967 5 Li pz + 76 2.134573 5 Li pz 17 -2.122451 1 Li pz + 9 -1.845425 1 Li pz 68 1.848388 5 Li pz + 71 -1.426748 5 Li py 129 1.424959 7 Li py + 133 -1.400068 7 Li py 75 1.390659 5 Li py + + Vector 54 Occ=0.000000D+00 E= 1.435752D-01 + MO Center= -3.5D-02, 2.3D-02, -1.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 30.641172 6 Li s 73 -16.630844 5 Li s + 14 -10.223683 1 Li s 98 -5.771170 6 Li s + 131 -3.786703 7 Li s 105 -3.655703 6 Li pz + 43 -3.524007 3 H s 104 3.454913 6 Li py + 103 -3.249248 6 Li px 69 3.130919 5 Li s + + Vector 55 Occ=0.000000D+00 E= 1.435789D-01 + MO Center= 2.4D-03, 3.3D-03, 4.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.502424 1 Li s 73 -24.698473 5 Li s + 10 -4.981148 1 Li s 69 4.656061 5 Li s + 102 -4.266002 6 Li s 15 3.346751 1 Li px + 74 3.181300 5 Li px 16 3.130476 1 Li py + 150 -3.045757 8 H s 75 2.966618 5 Li py + + Vector 56 Occ=0.000000D+00 E= 1.435849D-01 + MO Center= 3.1D-02, -2.6D-02, -2.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 31.380125 7 Li s 14 -14.005903 1 Li s + 73 -10.746378 5 Li s 102 -6.627860 6 Li s + 127 -5.903091 7 Li s 134 -3.658343 7 Li pz + 53 -3.603059 4 H s 133 -3.527393 7 Li py + 132 3.422681 7 Li px 10 2.645979 1 Li s + + Vector 57 Occ=0.000000D+00 E= 1.662423D-01 + MO Center= 2.7D-01, -3.3D-01, 2.2D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 38.086233 6 Li s 14 -17.344394 1 Li s + 73 -12.763135 5 Li s 98 11.115667 6 Li s + 131 -7.978798 7 Li s 94 -6.715833 6 Li s + 10 -5.065218 1 Li s 97 4.570052 6 Li pz + 95 4.317515 6 Li px 96 -4.075516 6 Li py + + Vector 58 Occ=0.000000D+00 E= 1.662574D-01 + MO Center= -3.0D-02, -2.3D-02, -4.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.204999 1 Li s 73 -30.073106 5 Li s + 10 9.372485 1 Li s 69 -8.778700 5 Li s + 6 -5.662954 1 Li s 131 -5.532881 7 Li s + 65 5.303507 5 Li s 8 -4.389041 1 Li py + 67 -4.229651 5 Li py 7 -3.921964 1 Li px + + Vector 59 Occ=0.000000D+00 E= 1.662667D-01 + MO Center= -2.4D-01, 3.5D-01, 1.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 37.418553 7 Li s 73 -20.488159 5 Li s + 14 -12.278824 1 Li s 127 10.876843 7 Li s + 123 -6.574287 7 Li s 69 -5.949904 5 Li s + 102 -4.651516 6 Li s 126 4.643336 7 Li pz + 124 -4.237554 7 Li px 134 -4.061896 7 Li pz + + Vector 60 Occ=0.000000D+00 E= 1.897143D-01 + MO Center= -1.7D-05, 3.2D-05, 4.1D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.757087 2 H s 43 6.756815 3 H s + 53 6.757230 4 H s 150 6.757109 8 H s + 10 -4.505233 1 Li s 69 -4.506794 5 Li s + 98 -4.504969 6 Li s 127 -4.506173 7 Li s + 32 -1.791684 2 H s 42 -1.791497 3 H s + + Vector 61 Occ=0.000000D+00 E= 2.503545D-01 + MO Center= 1.1D-05, 3.1D-06, -7.2D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.585230 2 H s 43 2.585152 3 H s + 53 2.585264 4 H s 150 2.585330 8 H s + 10 -1.886484 1 Li s 32 -1.891812 2 H s + 42 -1.891904 3 H s 52 -1.891799 4 H s + 69 -1.886963 5 Li s 98 -1.885936 6 Li s + + Vector 62 Occ=0.000000D+00 E= 2.654102D-01 + MO Center= -3.4D-05, 9.9D-05, 4.8D-05, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.825553 1 Li dyz 87 -0.825977 5 Li dyz + 116 -0.826004 6 Li dyz 145 0.826495 7 Li dyz + 26 -0.561158 1 Li dxz 85 0.561206 5 Li dxz + 114 -0.560567 6 Li dxz 143 0.560751 7 Li dxz + 7 0.483869 1 Li px 66 -0.484785 5 Li px + + Vector 63 Occ=0.000000D+00 E= 2.654102D-01 + MO Center= -2.0D-05, -6.1D-05, -5.4D-05, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.801092 1 Li dxy 84 0.800440 5 Li dxy + 113 -0.800704 6 Li dxy 142 -0.800739 7 Li dxy + 26 -0.629898 1 Li dxz 85 0.630186 5 Li dxz + 114 -0.630050 6 Li dxz 143 0.629643 7 Li dxz + 9 0.470121 1 Li pz 68 0.469136 5 Li pz + + Vector 64 Occ=0.000000D+00 E= 2.789208D-01 + MO Center= -7.9D-03, -3.2D-02, 2.3D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.892336 6 Li dzz 146 -0.892456 7 Li dzz + 27 0.740793 1 Li dyy 115 -0.740718 6 Li dyy + 86 -0.691858 5 Li dyy 144 0.691815 7 Li dyy + 29 -0.540264 1 Li dzz 88 0.540402 5 Li dzz + 113 -0.445532 6 Li dxy 142 0.445468 7 Li dxy + + Vector 65 Occ=0.000000D+00 E= 2.789208D-01 + MO Center= 4.6D-01, -1.0D-01, -1.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.014013 5 Li dxx 112 -1.013577 6 Li dxx + 29 0.720053 1 Li dzz 88 -0.720383 5 Li dzz + 27 -0.554738 1 Li dyy 115 0.554445 6 Li dyy + 87 -0.505858 5 Li dyz 116 0.506012 6 Li dyz + 66 -0.496222 5 Li px 95 0.494440 6 Li px + + Vector 66 Occ=0.000000D+00 E= 2.789209D-01 + MO Center= -4.5D-01, 1.3D-01, -9.0D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.010934 1 Li dxx 141 -1.010570 7 Li dxx + 86 -0.724150 5 Li dyy 144 0.724493 7 Li dyy + 29 -0.527612 1 Li dzz 88 0.527840 5 Li dzz + 28 0.504257 1 Li dyz 145 -0.504447 7 Li dyz + 7 0.494519 1 Li px 124 -0.492920 7 Li px + + Vector 67 Occ=0.000000D+00 E= 2.831802D-01 + MO Center= 2.9D-01, -3.1D-01, 2.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 40.215185 6 Li s 14 -15.952009 1 Li s + 73 -13.969804 5 Li s 94 -10.550563 6 Li s + 131 -10.293383 7 Li s 97 6.413952 6 Li pz + 95 6.234885 6 Li px 96 -6.138215 6 Li py + 6 4.182770 1 Li s 105 -4.089633 6 Li pz + + Vector 68 Occ=0.000000D+00 E= 2.832059D-01 + MO Center= -4.5D-02, -3.7D-02, -4.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 34.359651 1 Li s 73 -31.131726 5 Li s + 6 -9.001399 1 Li s 65 8.174155 5 Li s + 8 -5.981155 1 Li py 7 -5.672343 1 Li px + 67 -5.592560 5 Li py 66 -5.285306 5 Li px + 131 -4.798717 7 Li s 9 -4.374312 1 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.832140D-01 + MO Center= -2.5D-01, 3.5D-01, 1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 38.780413 7 Li s 73 -21.594180 5 Li s + 14 -14.033635 1 Li s 123 -10.164720 7 Li s + 126 6.513957 7 Li pz 124 -5.975089 7 Li px + 65 5.648528 5 Li s 125 5.610136 7 Li py + 68 4.396488 5 Li pz 134 -4.218683 7 Li pz + + Vector 70 Occ=0.000000D+00 E= 3.389108D-01 + MO Center= 3.0D-02, -2.5D-01, 2.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 8.579339 6 Li s 102 -8.573210 6 Li s + 10 -7.634510 1 Li s 14 7.640847 1 Li s + 94 4.052424 6 Li s 6 -3.606321 1 Li s + 97 -3.076449 6 Li pz 95 -3.046558 6 Li px + 9 -2.813448 1 Li pz 7 -2.783295 1 Li px + + Vector 71 Occ=0.000000D+00 E= 3.389182D-01 + MO Center= 9.9D-02, 3.6D-02, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.432108 5 Li s 73 -8.400438 5 Li s + 10 -5.976226 1 Li s 14 5.979399 1 Li s + 98 -4.593754 6 Li s 102 4.599246 6 Li s + 65 3.981162 5 Li s 67 -3.220955 5 Li py + 6 -2.822778 1 Li s 66 -2.671220 5 Li px + + Vector 72 Occ=0.000000D+00 E= 3.389313D-01 + MO Center= -1.3D-01, 2.1D-01, 1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 9.735067 7 Li s 131 -9.700202 7 Li s + 69 -5.277625 5 Li s 73 5.297308 5 Li s + 123 4.596947 7 Li s 124 3.326618 7 Li px + 126 -3.342416 7 Li pz 125 -3.086044 7 Li py + 53 -3.056928 4 H s 65 -2.494027 5 Li s + + Vector 73 Occ=0.000000D+00 E= 3.420818D-01 + MO Center= 1.8D-05, -1.4D-04, -2.1D-04, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.943940 1 Li dzz 88 0.944034 5 Li dzz + 117 0.944245 6 Li dzz 146 0.944182 7 Li dzz + 27 -0.758159 1 Li dyy 86 -0.758316 5 Li dyy + 115 -0.758015 6 Li dyy 144 -0.758357 7 Li dyy + 101 -0.261378 6 Li pz 130 -0.260619 7 Li pz + + Vector 74 Occ=0.000000D+00 E= 3.420819D-01 + MO Center= -9.5D-05, 2.2D-04, 7.8D-05, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.982644 1 Li dxx 83 0.982830 5 Li dxx + 112 0.982850 6 Li dxx 141 0.982999 7 Li dxx + 27 -0.652649 1 Li dyy 86 -0.652232 5 Li dyy + 115 -0.652454 6 Li dyy 144 -0.652264 7 Li dyy + 29 -0.330701 1 Li dzz 88 -0.330391 5 Li dzz + + Vector 75 Occ=0.000000D+00 E= 3.516689D-01 + MO Center= -2.1D-01, 6.5D-01, -1.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 14.557141 6 Li s 14 -10.639133 1 Li s + 42 6.654648 3 H s 98 4.850465 6 Li s + 149 -4.863655 8 H s 10 -3.545778 1 Li s + 73 -2.375244 5 Li s 126 2.019012 7 Li pz + 66 1.924407 5 Li px 68 1.880374 5 Li pz + + Vector 76 Occ=0.000000D+00 E= 3.516711D-01 + MO Center= -6.2D-02, -2.4D-02, 4.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -12.208207 5 Li s 14 11.318761 1 Li s + 102 5.748039 6 Li s 32 -5.575814 2 H s + 149 5.164537 8 H s 131 -4.858594 7 Li s + 69 -4.057088 5 Li s 10 3.761235 1 Li s + 42 2.630011 3 H s 125 -2.400911 7 Li py + + Vector 77 Occ=0.000000D+00 E= 3.516735D-01 + MO Center= 2.7D-01, -6.2D-01, -2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 15.000539 7 Li s 73 -9.782336 5 Li s + 52 6.840325 4 H s 127 4.982871 7 Li s + 32 -4.464261 2 H s 69 -3.258261 5 Li s + 14 -3.011912 1 Li s 102 -2.206297 6 Li s + 97 2.005151 6 Li pz 7 -1.910063 1 Li px + + Vector 78 Occ=0.000000D+00 E= 3.838206D-01 + MO Center= -8.4D-02, 2.3D-02, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 4.575107 1 Li pz 68 -4.573719 5 Li pz + 7 -3.891449 1 Li px 124 3.893835 7 Li px + 66 -3.290104 5 Li px 95 3.292486 6 Li px + 25 -2.793680 1 Li dxy 84 2.793672 5 Li dxy + 97 -2.608644 6 Li pz 126 2.610068 7 Li pz + + Vector 79 Occ=0.000000D+00 E= 3.838206D-01 + MO Center= 1.7D-01, 3.4D-01, 6.3D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 4.730737 5 Li py 125 -4.726413 7 Li py + 66 -4.090570 5 Li px 95 4.090130 6 Li px + 85 -2.887375 5 Li dxz 143 2.887785 7 Li dxz + 7 2.815635 1 Li px 124 -2.816086 7 Li px + 87 2.499491 5 Li dyz 116 -2.499303 6 Li dyz + + Vector 80 Occ=0.000000D+00 E= 3.838207D-01 + MO Center= -8.8D-02, -3.7D-01, 2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.765266 1 Li py 96 -4.763878 6 Li py + 97 -4.179010 6 Li pz 126 4.173938 7 Li pz + 26 -2.910819 1 Li dxz 114 2.910619 6 Li dxz + 9 -2.569105 1 Li pz 68 2.564010 5 Li pz + 113 2.551087 6 Li dxy 142 -2.551480 7 Li dxy + + Vector 81 Occ=0.000000D+00 E= 4.404438D-01 + MO Center= 2.9D-05, 1.2D-04, 8.9D-05, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.440543 1 Li s 65 3.440990 5 Li s + 94 3.440938 6 Li s 123 3.441145 7 Li s + 24 -1.566937 1 Li dxx 27 -1.567067 1 Li dyy + 29 -1.567017 1 Li dzz 83 -1.567054 5 Li dxx + 86 -1.567040 5 Li dyy 88 -1.567085 5 Li dzz + + Vector 82 Occ=0.000000D+00 E= 4.738182D-01 + MO Center= -1.3D-01, -1.8D-01, -1.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.880639 1 Li s 14 -4.984188 1 Li s + 149 -3.939829 8 H s 98 -2.940384 6 Li s + 6 2.871156 1 Li s 150 2.852670 8 H s + 102 2.491844 6 Li s 27 -2.394246 1 Li dyy + 24 -2.322076 1 Li dxx 29 -2.263974 1 Li dzz + + Vector 83 Occ=0.000000D+00 E= 4.738188D-01 + MO Center= 8.8D-02, -3.9D-02, 1.5D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.211773 6 Li s 102 -4.415788 6 Li s + 127 -3.665207 7 Li s 42 -3.491220 3 H s + 131 3.104472 7 Li s 94 2.544371 6 Li s + 43 2.527778 3 H s 69 -2.523242 5 Li s + 52 2.455273 4 H s 117 -2.194364 6 Li dzz + + Vector 84 Occ=0.000000D+00 E= 4.738191D-01 + MO Center= 4.3D-02, 2.2D-01, -4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.336596 5 Li s 73 -4.520186 5 Li s + 127 -4.349506 7 Li s 131 3.684216 7 Li s + 32 -3.574845 2 H s 52 2.913245 4 H s + 65 2.605173 5 Li s 33 2.588299 2 H s + 86 -2.287769 5 Li dyy 123 -2.123266 7 Li s + + Vector 85 Occ=0.000000D+00 E= 4.787723D-01 + MO Center= 1.3D-02, -3.9D-02, 1.1D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.369194 6 Li s 14 -6.921285 1 Li s + 42 3.410421 3 H s 98 3.025929 6 Li s + 149 -2.519782 8 H s 43 -2.438185 3 H s + 10 -2.236565 1 Li s 150 1.801451 8 H s + 73 -1.751227 5 Li s 126 1.466395 7 Li pz + + Vector 86 Occ=0.000000D+00 E= 4.787735D-01 + MO Center= 1.1D-02, 5.8D-03, -3.3D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.794497 5 Li s 14 -6.949611 1 Li s + 102 -3.373866 6 Li s 32 3.200199 2 H s + 69 2.838738 5 Li s 149 -2.528668 8 H s + 33 -2.287793 2 H s 10 -2.243409 1 Li s + 150 1.807870 8 H s 125 1.618326 7 Li py + + Vector 87 Occ=0.000000D+00 E= 4.787760D-01 + MO Center= -2.3D-02, 3.3D-02, 2.2D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 10.099567 7 Li s 73 -4.914187 5 Li s + 52 3.670936 4 H s 127 3.254713 7 Li s + 14 -2.885734 1 Li s 53 -2.624568 4 H s + 102 -2.299630 6 Li s 32 -1.786697 2 H s + 69 -1.585654 5 Li s 97 1.404883 6 Li pz + + Vector 88 Occ=0.000000D+00 E= 4.926000D-01 + MO Center= 3.2D-05, 5.1D-05, -1.2D-05, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.057900 1 Li px 66 -1.057832 5 Li px + 95 -1.058018 6 Li px 124 1.057904 7 Li px + 24 0.884238 1 Li dxx 83 0.884055 5 Li dxx + 112 0.884162 6 Li dxx 141 0.884085 7 Li dxx + 8 -0.710662 1 Li py 67 0.711019 5 Li py + + Vector 89 Occ=0.000000D+00 E= 4.926001D-01 + MO Center= 5.7D-06, -1.2D-04, -5.2D-05, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.021240 1 Li pz 68 1.021439 5 Li pz + 97 -1.021018 6 Li pz 126 -1.021220 7 Li pz + 29 0.853523 1 Li dzz 88 0.853542 5 Li dzz + 117 0.853313 6 Li dzz 146 0.853533 7 Li dzz + 8 -0.811222 1 Li py 67 0.810852 5 Li py + + Vector 90 Occ=0.000000D+00 E= 5.038666D-01 + MO Center= 3.0D-01, -2.5D-01, -1.9D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 2.030474 5 Li dyz 116 -2.030428 6 Li dyz + 66 -1.932174 5 Li px 95 1.931749 6 Li px + 26 1.888631 1 Li dxz 114 -1.888514 6 Li dxz + 8 -1.797061 1 Li py 96 1.796369 6 Li py + 25 -1.628247 1 Li dxy 84 1.628049 5 Li dxy + + Vector 91 Occ=0.000000D+00 E= 5.038669D-01 + MO Center= -3.7D-01, -2.5D-02, 3.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -2.269412 1 Li dyz 145 2.269532 7 Li dyz + 7 2.158701 1 Li px 124 -2.159564 7 Li px + 113 -1.404911 6 Li dxy 142 1.404919 7 Li dxy + 97 1.336433 6 Li pz 126 -1.336426 7 Li pz + 25 1.222426 1 Li dxy 84 -1.222456 5 Li dxy + + Vector 92 Occ=0.000000D+00 E= 5.038671D-01 + MO Center= 7.0D-02, 2.7D-01, 1.6D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -2.094180 5 Li dxz 143 2.093866 7 Li dxz + 67 1.993470 5 Li py 125 -1.991329 7 Li py + 113 1.816992 6 Li dxy 142 -1.816675 7 Li dxy + 97 -1.730004 6 Li pz 126 1.727647 7 Li pz + 25 1.072725 1 Li dxy 84 -1.072472 5 Li dxy + + Vector 93 Occ=0.000000D+00 E= 5.210058D-01 + MO Center= -1.2D-05, 5.1D-05, 2.3D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.832791 2 H s 43 6.832803 3 H s + 53 6.832814 4 H s 150 6.832787 8 H s + 10 -4.667491 1 Li s 69 -4.668080 5 Li s + 98 -4.667726 6 Li s 127 -4.668109 7 Li s + 32 -3.525577 2 H s 42 -3.525529 3 H s + + Vector 94 Occ=0.000000D+00 E= 5.693228D-01 + MO Center= 3.0D-02, -3.2D-02, 3.1D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.195577 6 Li s 95 -3.019525 6 Li px + 97 -3.008876 6 Li pz 96 2.942843 6 Li py + 7 -1.908739 1 Li px 9 -1.897961 1 Li pz + 6 -1.863488 1 Li s 124 -1.847617 7 Li px + 68 -1.828181 5 Li pz 125 1.771306 7 Li py + + Vector 95 Occ=0.000000D+00 E= 5.693385D-01 + MO Center= -3.8D-02, -1.3D-02, -2.2D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.802683 1 Li s 8 3.394715 1 Li py + 123 -3.082429 7 Li s 125 2.821062 7 Li py + 9 2.671747 1 Li pz 67 2.413253 5 Li py + 7 2.225959 1 Li px 126 2.097304 7 Li pz + 65 -1.855864 5 Li s 96 1.839619 6 Li py + + Vector 96 Occ=0.000000D+00 E= 5.693398D-01 + MO Center= 7.4D-03, 4.5D-02, -8.5D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.566036 5 Li s 123 -3.833785 7 Li s + 66 -3.166767 5 Li px 68 2.928223 5 Li pz + 124 -2.923066 7 Li px 126 2.684345 7 Li pz + 7 -1.876898 1 Li px 67 -1.787746 5 Li py + 95 -1.633232 6 Li px 143 1.639202 7 Li dxz + + Vector 97 Occ=0.000000D+00 E= 6.824007D-01 + MO Center= 2.6D-01, -2.2D-01, 1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 28.462770 6 Li s 73 -13.563971 5 Li s + 14 -10.710054 1 Li s 97 6.077662 6 Li pz + 95 6.038443 6 Li px 96 -6.050471 6 Li py + 131 -4.188742 7 Li s 94 -3.857110 6 Li s + 112 -3.438496 6 Li dxx 115 -3.359552 6 Li dyy + + Vector 98 Occ=0.000000D+00 E= 6.824085D-01 + MO Center= -5.0D-03, -5.7D-03, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.887682 1 Li s 73 -23.462838 5 Li s + 7 -5.115581 1 Li px 8 -5.100382 1 Li py + 9 -5.010510 1 Li pz 66 -5.034260 5 Li px + 67 -5.019760 5 Li py 68 4.926445 5 Li pz + 6 -3.233851 1 Li s 29 -3.217071 1 Li dzz + + Vector 99 Occ=0.000000D+00 E= 6.824194D-01 + MO Center= -2.5D-01, 2.2D-01, 1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 28.723054 7 Li s 14 -12.660636 1 Li s + 73 -10.521581 5 Li s 124 -6.096795 7 Li px + 125 6.105913 7 Li py 126 6.126707 7 Li pz + 102 -5.540834 6 Li s 123 -3.893137 7 Li s + 141 -3.441570 7 Li dxx 144 -3.380824 7 Li dyy + + Vector 100 Occ=0.000000D+00 E= 8.825392D-01 + MO Center= 2.3D-02, 6.1D-02, -2.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.474984 1 Li py 96 -1.475927 6 Li py + 7 -1.019298 1 Li px 124 1.018798 7 Li px + 27 0.992425 1 Li dyy 97 -0.988937 6 Li pz + 115 -0.993209 6 Li dyy 126 0.989403 7 Li pz + 24 -0.685916 1 Li dxx 141 0.685433 7 Li dxx + + Vector 101 Occ=0.000000D+00 E= 8.825393D-01 + MO Center= 1.9D-02, -1.1D-02, 5.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.449283 1 Li pz 68 -1.449542 5 Li pz + 7 -1.103321 1 Li px 124 1.103166 7 Li px + 29 0.975119 1 Li dzz 88 -0.975436 5 Li dzz + 24 -0.742475 1 Li dxx 141 0.742268 7 Li dxx + 66 -0.735992 5 Li px 95 0.735682 6 Li px + + Vector 102 Occ=0.000000D+00 E= 8.825396D-01 + MO Center= -4.2D-02, -5.0D-02, -3.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.345109 5 Li py 125 1.345449 7 Li py + 66 1.241208 5 Li px 95 -1.241633 6 Li px + 97 1.091095 6 Li pz 126 -1.091504 7 Li pz + 86 0.904930 5 Li dyy 144 -0.905509 7 Li dyy + 83 -0.835135 5 Li dxx 112 0.835437 6 Li dxx + + Vector 103 Occ=0.000000D+00 E= 8.858810D-01 + MO Center= 1.4D-01, 1.5D-01, 1.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.522661 1 Li s 149 4.334471 8 H s + 14 3.178571 1 Li s 69 -2.505880 5 Li s + 32 -1.966472 2 H s 98 -1.708094 6 Li s + 73 -1.445919 5 Li s 42 -1.340500 3 H s + 127 -1.308943 7 Li s 11 1.078051 1 Li px + + Vector 104 Occ=0.000000D+00 E= 8.858835D-01 + MO Center= -2.2D-01, -6.2D-02, 3.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.833510 5 Li s 98 -3.911266 6 Li s + 32 3.793317 2 H s 42 -3.069573 3 H s + 73 2.782615 5 Li s 102 -2.251212 6 Li s + 127 -1.540552 7 Li s 52 -1.208904 4 H s + 72 1.144165 5 Li pz 101 1.045273 6 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.858845D-01 + MO Center= 7.8D-02, -9.2D-02, -2.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.194119 7 Li s 52 4.076175 4 H s + 98 -3.584172 6 Li s 131 2.997481 7 Li s + 42 -2.812866 3 H s 102 -2.061538 6 Li s + 69 -1.191681 5 Li s 128 1.106946 7 Li px + 129 -1.018357 7 Li py 7 -0.940146 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.941973D-01 + MO Center= -6.9D-06, -4.0D-06, -7.9D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.225121 1 Li s 65 3.225227 5 Li s + 94 3.225278 6 Li s 123 3.225331 7 Li s + 24 -1.337519 1 Li dxx 27 -1.337534 1 Li dyy + 29 -1.337487 1 Li dzz 83 -1.337459 5 Li dxx + 86 -1.337400 5 Li dyy 88 -1.337498 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 9.670516D-01 + MO Center= 1.8D-06, -9.5D-07, 7.4D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.786222 1 Li dzz 88 0.786222 5 Li dzz + 117 0.786282 6 Li dzz 146 0.786208 7 Li dzz + 27 -0.625577 1 Li dyy 86 -0.625547 5 Li dyy + 115 -0.625504 6 Li dyy 144 -0.625521 7 Li dyy + 9 0.554116 1 Li pz 68 0.554136 5 Li pz + + Vector 108 Occ=0.000000D+00 E= 9.670517D-01 + MO Center= 1.3D-05, -2.5D-06, -5.2D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.815045 1 Li dxx 83 0.815107 5 Li dxx + 112 0.815082 6 Li dxx 141 0.815111 7 Li dxx + 7 0.574421 1 Li px 66 -0.574551 5 Li px + 95 -0.574474 6 Li px 124 0.574505 7 Li px + 27 -0.546733 1 Li dyy 86 -0.546721 5 Li dyy + + Vector 109 Occ=0.000000D+00 E= 1.033141D+00 + MO Center= 4.2D-02, 2.8D-02, 3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.386292 8 H s 6 1.595874 1 Li s + 150 -1.495163 8 H s 52 -1.085533 4 H s + 10 -1.007198 1 Li s 14 -0.839494 1 Li s + 32 -0.835208 2 H s 123 -0.726108 7 Li s + 53 0.680153 4 H s 7 0.612134 1 Li px + + Vector 110 Occ=0.000000D+00 E= 1.033141D+00 + MO Center= -1.0D-02, -5.3D-02, 9.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.138441 2 H s 52 -1.770709 4 H s + 65 1.430151 5 Li s 33 -1.339841 2 H s + 123 -1.184061 7 Li s 53 1.109547 4 H s + 69 -0.902599 5 Li s 73 -0.752646 5 Li s + 127 0.747000 7 Li s 67 -0.634255 5 Li py + + Vector 111 Occ=0.000000D+00 E= 1.033142D+00 + MO Center= -3.1D-02, 2.5D-02, -4.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.357199 3 H s 94 1.576367 6 Li s + 43 -1.476925 3 H s 52 -1.235711 4 H s + 98 -0.994764 6 Li s 102 -0.829103 6 Li s + 123 -0.826315 7 Li s 53 0.774278 4 H s + 32 -0.755047 2 H s 97 -0.622247 6 Li pz + + Vector 112 Occ=0.000000D+00 E= 1.091519D+00 + MO Center= -4.3D-06, 3.0D-07, 3.0D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.733486 1 Li dxy 78 0.733488 5 Li dxy + 107 -0.733488 6 Li dxy 136 -0.733495 7 Li dxy + 20 -0.590730 1 Li dxz 79 0.590727 5 Li dxz + 108 -0.590728 6 Li dxz 137 0.590735 7 Li dxz + 25 -0.452101 1 Li dxy 84 -0.452081 5 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.091520D+00 + MO Center= 4.7D-06, 1.3D-06, 9.7D-08, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.764533 1 Li dyz 81 -0.764544 5 Li dyz + 110 -0.764542 6 Li dyz 139 0.764533 7 Li dyz + 20 -0.505899 1 Li dxz 79 0.505906 5 Li dxz + 108 -0.505902 6 Li dxz 137 0.505904 7 Li dxz + 28 -0.471225 1 Li dyz 87 0.471235 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.184039D+00 + MO Center= -3.0D-02, -7.4D-02, -2.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.341632 1 Li s 102 -4.396031 6 Li s + 9 -1.506876 1 Li pz 131 -1.502906 7 Li s + 7 -1.492982 1 Li px 8 -1.454852 1 Li py + 25 -1.369791 1 Li dxy 28 -1.299664 1 Li dyz + 26 -1.105518 1 Li dxz 97 -1.068956 6 Li pz + + Vector 115 Occ=0.000000D+00 E= 1.184039D+00 + MO Center= 5.7D-02, 6.9D-03, -1.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.568886 5 Li s 102 -4.704003 6 Li s + 14 -2.489023 1 Li s 131 1.624137 7 Li s + 67 1.350398 5 Li py 85 1.338200 5 Li dxz + 68 -1.296274 5 Li pz 66 1.267113 5 Li px + 114 1.204840 6 Li dxz 96 1.155066 6 Li py + + Vector 116 Occ=0.000000D+00 E= 1.184039D+00 + MO Center= -2.8D-02, 6.7D-02, 4.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.446480 7 Li s 73 -3.907882 5 Li s + 102 -2.240938 6 Li s 124 -1.535162 7 Li px + 126 1.509648 7 Li pz 125 1.487704 7 Li py + 145 -1.403645 7 Li dyz 142 1.274384 7 Li dxy + 143 1.162951 7 Li dxz 127 -1.081744 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.247168D+00 + MO Center= -9.7D-06, 3.9D-06, 5.8D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.783484 1 Li s 65 3.783435 5 Li s + 94 3.783489 6 Li s 123 3.783867 7 Li s + 33 2.386304 2 H s 43 2.386283 3 H s + 53 2.386317 4 H s 150 2.386303 8 H s + 32 -1.873444 2 H s 42 -1.873441 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.293781D+00 + MO Center= 3.2D-01, -5.0D-01, 3.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.521094 6 Li s 102 -5.866937 6 Li s + 6 -5.266587 1 Li s 98 3.271180 6 Li s + 123 -3.019891 7 Li s 14 2.939496 1 Li s + 115 -2.284163 6 Li dyy 65 -2.234958 5 Li s + 117 -2.213109 6 Li dzz 112 -2.188301 6 Li dxx + + Vector 119 Occ=0.000000D+00 E= 1.293783D+00 + MO Center= -5.7D-01, -1.7D-02, -2.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.714113 1 Li s 123 -8.412443 7 Li s + 14 -4.855557 1 Li s 131 4.695805 7 Li s + 10 2.709772 1 Li s 127 -2.615106 7 Li s + 24 -2.020010 1 Li dxx 141 1.968678 7 Li dxx + 65 -1.854926 5 Li s 29 -1.812659 1 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.293785D+00 + MO Center= 2.5D-01, 5.2D-01, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.294632 5 Li s 123 -5.876442 7 Li s + 73 -5.741123 5 Li s 6 -3.277877 1 Li s + 131 3.270338 7 Li s 69 3.200777 5 Li s + 86 -2.257774 5 Li dyy 88 -2.175598 5 Li dzz + 83 -2.107977 5 Li dxx 14 1.835957 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.313616D+00 + MO Center= -3.0D-01, -1.6D-01, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.550950 1 Li px 124 -1.550851 7 Li px + 8 -1.254944 1 Li py 96 1.255377 6 Li py + 28 -1.243357 1 Li dyz 145 1.243413 7 Li dyz + 26 1.006623 1 Li dxz 114 -1.006556 6 Li dxz + 97 0.958051 6 Li pz 126 -0.957904 7 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.313616D+00 + MO Center= 1.1D-01, -1.1D-01, -3.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.603637 1 Li pz 68 -1.603478 5 Li pz + 25 -1.285668 1 Li dxy 84 1.285685 5 Li dxy + 66 -1.076327 5 Li px 95 1.076480 6 Li px + 8 -1.058341 1 Li py 96 1.058524 6 Li py + 19 0.908344 1 Li dxy 78 -0.908368 5 Li dxy + + Vector 123 Occ=0.000000D+00 E= 1.313616D+00 + MO Center= 1.9D-01, 2.7D-01, 2.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.443678 5 Li py 125 -1.443455 7 Li py + 97 -1.339715 6 Li pz 126 1.339419 7 Li pz + 66 -1.210445 5 Li px 95 1.210646 6 Li px + 85 -1.157372 5 Li dxz 143 1.157373 7 Li dxz + 113 1.074188 6 Li dxy 142 -1.074202 7 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.324510D+00 + MO Center= -4.9D-06, -1.1D-05, -1.4D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.506747 1 Li dxx 77 0.506720 5 Li dxx + 106 0.506713 6 Li dxx 135 0.506773 7 Li dxx + 37 -0.385779 2 H px 47 -0.385777 3 H px + 57 0.385772 4 H px 154 0.385756 8 H px + 21 -0.319233 1 Li dyy 80 -0.319260 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.324510D+00 + MO Center= -5.0D-05, 7.1D-06, 4.6D-06, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.476892 1 Li dzz 82 0.476877 5 Li dzz + 111 0.476866 6 Li dzz 140 0.476882 7 Li dzz + 21 -0.400804 1 Li dyy 80 -0.400815 5 Li dyy + 109 -0.400825 6 Li dyy 138 -0.400821 7 Li dyy + 39 0.363044 2 H pz 49 -0.363052 3 H pz + + Vector 126 Occ=0.000000D+00 E= 1.374657D+00 + MO Center= -2.4D-01, -2.3D-01, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.584571 1 Li dxx 135 -0.584570 7 Li dxx + 21 -0.569982 1 Li dyy 109 0.569982 6 Li dyy + 28 0.525578 1 Li dyz 145 -0.525585 7 Li dyz + 26 -0.512516 1 Li dxz 114 0.512508 6 Li dxz + 111 -0.406237 6 Li dzz 140 0.406213 7 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.374658D+00 + MO Center= 4.1D-02, -3.6D-02, -3.4D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.663520 1 Li dzz 82 -0.663505 5 Li dzz + 25 0.596576 1 Li dxy 84 -0.596579 5 Li dxy + 19 -0.439323 1 Li dxy 78 0.439331 5 Li dxy + 77 0.392591 5 Li dxx 106 -0.392607 6 Li dxx + 9 -0.366668 1 Li pz 68 0.366660 5 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.374658D+00 + MO Center= 2.0D-01, 2.6D-01, 2.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.583138 5 Li dyy 138 -0.583137 7 Li dyy + 111 -0.527344 6 Li dzz 140 0.527328 7 Li dzz + 85 -0.524291 5 Li dxz 143 0.524292 7 Li dxz + 77 -0.514063 5 Li dxx 106 0.514067 6 Li dxx + 113 0.474139 6 Li dxy 142 -0.474140 7 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.485579D+00 + MO Center= 1.9D-01, 6.0D-01, 1.9D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.478052 1 Li s 102 -6.122898 6 Li s + 6 4.305954 1 Li s 94 -3.110789 6 Li s + 27 -1.753629 1 Li dyy 150 -1.627608 8 H s + 24 -1.602525 1 Li dxx 29 -1.596476 1 Li dzz + 115 1.393200 6 Li dyy 131 -1.274444 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.485580D+00 + MO Center= -2.6D-01, 2.7D-02, -1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.799930 6 Li s 73 -5.729833 5 Li s + 131 -4.567276 7 Li s 14 3.497175 1 Li s + 94 3.454254 6 Li s 65 -2.910627 5 Li s + 123 -2.319953 7 Li s 6 1.775408 1 Li s + 112 -1.432196 6 Li dxx 117 -1.395973 6 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.485581D+00 + MO Center= 6.2D-02, -6.2D-01, -6.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.853406 7 Li s 73 -7.080304 5 Li s + 123 3.987787 7 Li s 65 -3.595811 5 Li s + 144 -1.668056 7 Li dyy 86 1.549675 5 Li dyy + 53 -1.507466 4 H s 146 -1.466420 7 Li dzz + 141 -1.452480 7 Li dxx 33 1.359206 2 H s + + Vector 132 Occ=0.000000D+00 E= 1.531827D+00 + MO Center= 1.8D-05, 6.6D-05, 9.1D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.707378 1 Li s 65 13.708256 5 Li s + 94 13.708488 6 Li s 123 13.708755 7 Li s + 24 -4.543539 1 Li dxx 27 -4.543579 1 Li dyy + 29 -4.543559 1 Li dzz 83 -4.543666 5 Li dxx + 86 -4.543684 5 Li dyy 88 -4.543644 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.642267D+00 + MO Center= 4.1D-05, -3.3D-05, 1.4D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.230027 1 Li s 65 5.230566 5 Li s + 94 5.232324 6 Li s 123 5.229560 7 Li s + 24 -1.763112 1 Li dxx 27 -1.763138 1 Li dyy + 29 -1.763129 1 Li dzz 83 -1.763317 5 Li dxx + 86 -1.763298 5 Li dyy 88 -1.763298 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.683566D+00 + MO Center= 6.2D-01, -7.0D-01, 4.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 17.413098 6 Li s 102 12.705735 6 Li s + 117 -7.829195 6 Li dzz 6 -7.764020 1 Li s + 112 -7.798596 6 Li dxx 115 -7.789033 6 Li dyy + 65 -6.634780 5 Li s 14 -5.663963 1 Li s + 73 -4.839983 5 Li s 90 -3.810287 6 Li s + + Vector 135 Occ=0.000000D+00 E= 1.683572D+00 + MO Center= -6.2D-03, -5.5D-03, -9.3D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.452130 1 Li s 65 -14.361744 5 Li s + 14 10.545624 1 Li s 73 -10.480874 5 Li s + 24 -6.511424 1 Li dxx 27 -6.525950 1 Li dyy + 83 6.471570 5 Li dxx 86 6.486113 5 Li dyy + 29 -6.397532 1 Li dzz 88 6.356178 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.683577D+00 + MO Center= -6.2D-01, 7.0D-01, 4.6D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 17.392907 7 Li s 131 12.695838 7 Li s + 65 -7.885317 5 Li s 141 -7.790266 7 Li dxx + 146 -7.821234 7 Li dzz 144 -7.779276 7 Li dyy + 6 -6.582709 1 Li s 73 -5.755735 5 Li s + 14 -4.805009 1 Li s 119 -3.805930 7 Li s + + Vector 137 Occ=0.000000D+00 E= 2.612377D+00 + MO Center= 4.1D-05, 3.1D-05, 9.1D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.328359 2 H s 43 2.328369 3 H s + 53 2.328390 4 H s 150 2.328418 8 H s + 10 -1.593915 1 Li s 69 -1.593887 5 Li s + 98 -1.593851 6 Li s 127 -1.593925 7 Li s + 32 -1.375047 2 H s 42 -1.375070 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.691539D+00 + MO Center= 7.7D-01, 6.3D-01, 4.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.108225 1 Li s 131 -3.899996 7 Li s + 102 -2.972119 6 Li s 148 -2.254979 8 H s + 149 2.081525 8 H s 150 -1.731572 8 H s + 147 1.403726 8 H s 73 -1.236110 5 Li s + 51 1.084458 4 H s 10 1.072595 1 Li s + + Vector 139 Occ=0.000000D+00 E= 2.691541D+00 + MO Center= -7.3D-02, 8.0D-02, -9.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.000570 6 Li s 131 -6.480490 7 Li s + 41 -1.947115 3 H s 42 1.797359 3 H s + 51 1.802325 4 H s 52 -1.663700 4 H s + 43 -1.495174 3 H s 53 1.383989 4 H s + 40 1.212081 3 H s 50 -1.121948 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.691542D+00 + MO Center= -7.0D-01, -7.1D-01, 5.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.182414 5 Li s 131 -3.358906 7 Li s + 102 -3.260146 6 Li s 31 -2.275710 2 H s + 32 2.100687 2 H s 33 -1.747531 2 H s + 14 -1.563361 1 Li s 30 1.416630 2 H s + 69 1.082519 5 Li s 51 0.934145 4 H s + + Vector 141 Occ=0.000000D+00 E= 4.145633D+00 + MO Center= 4.2D-01, -4.7D-02, 4.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.014558 6 Li s 73 -2.693272 5 Li s + 98 1.450762 6 Li s 69 -1.296092 5 Li s + 94 -1.002156 6 Li s 65 0.895320 5 Li s + 42 0.683942 3 H s 32 -0.611024 2 H s + 56 -0.548432 4 H pz 152 0.547027 8 H py + + Vector 142 Occ=0.000000D+00 E= 4.145633D+00 + MO Center= -1.3D-02, 1.6D-01, 6.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.533991 7 Li s 73 -2.201705 5 Li s + 102 -1.758670 6 Li s 14 1.426384 1 Li s + 127 1.219279 7 Li s 69 -1.059430 5 Li s + 98 -0.846336 6 Li s 123 -0.842274 7 Li s + 65 0.731836 5 Li s 10 0.686496 1 Li s + + Vector 143 Occ=0.000000D+00 E= 4.145633D+00 + MO Center= -4.1D-01, -1.1D-01, -1.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.198888 1 Li s 131 -2.419591 7 Li s + 10 1.539321 1 Li s 127 -1.164235 7 Li s + 6 -1.063354 1 Li s 123 0.804208 7 Li s + 149 0.725715 8 H s 45 0.562669 3 H py + 36 0.551086 2 H pz 52 -0.548852 4 H s + + Vector 144 Occ=0.000000D+00 E= 4.147673D+00 + MO Center= 4.6D-01, 2.7D-01, -2.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.708691 1 Li px 124 -0.708638 7 Li px + 54 -0.603624 4 H px 151 0.603535 8 H px + 8 -0.584991 1 Li py 96 0.584801 6 Li py + 45 0.498307 3 H py 152 -0.498051 8 H py + 97 0.473939 6 Li pz 126 -0.473928 7 Li pz + + Vector 145 Occ=0.000000D+00 E= 4.147673D+00 + MO Center= -1.2D-01, 1.3D-01, 5.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.747620 1 Li pz 68 -0.747199 5 Li pz + 36 -0.636842 2 H pz 153 0.636344 8 H pz + 39 0.493227 2 H pz 156 -0.492849 8 H pz + 8 -0.483169 1 Li py 96 0.482995 6 Li py + 66 -0.438939 5 Li px 95 0.438986 6 Li px + + Vector 146 Occ=0.000000D+00 E= 4.147673D+00 + MO Center= -3.4D-01, -4.0D-01, -3.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.652410 5 Li py 125 0.652320 7 Li py + 66 0.608925 5 Li px 95 -0.608996 6 Li px + 97 0.591078 6 Li pz 126 -0.590916 7 Li pz + 35 -0.555636 2 H py 55 0.555711 4 H py + 34 0.518713 2 H px 44 -0.518629 3 H px + + Vector 147 Occ=0.000000D+00 E= 4.225656D+00 + MO Center= 6.4D-01, 5.6D-01, 4.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.946090 8 H s 6 1.685505 1 Li s + 150 -0.859418 8 H s 52 -0.823230 4 H s + 123 -0.713086 7 Li s 7 0.669367 1 Li px + 8 0.653496 1 Li py 42 -0.654174 3 H s + 9 0.636145 1 Li pz 151 0.638524 8 H px + + Vector 148 Occ=0.000000D+00 E= 4.225657D+00 + MO Center= 4.6D-02, -5.7D-02, -8.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.636415 4 H s 42 1.540214 3 H s + 123 -1.417313 7 Li s 94 1.334043 6 Li s + 53 0.722667 4 H s 43 -0.680153 3 H s + 126 0.642152 7 Li pz 97 -0.621896 6 Li pz + 56 0.606316 4 H pz 46 -0.585938 3 H pz + + Vector 149 Occ=0.000000D+00 E= 4.225657D+00 + MO Center= -6.9D-01, -5.0D-01, 3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.888696 2 H s 65 1.635891 5 Li s + 42 -1.016945 3 H s 94 -0.880783 6 Li s + 33 -0.834042 2 H s 52 -0.692002 4 H s + 66 -0.669962 5 Li px 34 -0.637644 2 H px + 67 -0.639562 5 Li py 35 -0.611059 2 H py + + Vector 150 Occ=0.000000D+00 E= 4.227128D+00 + MO Center= -1.8D-04, -4.0D-05, -8.5D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.528728 2 H px 44 0.528666 3 H px + 54 -0.528887 4 H px 151 -0.528804 8 H px + 37 -0.449456 2 H px 47 -0.449402 3 H px + 57 0.449605 4 H px 154 0.449533 8 H px + 35 -0.344614 2 H py 45 0.344638 3 H py + + Vector 151 Occ=0.000000D+00 E= 4.227128D+00 + MO Center= -9.1D-06, -8.3D-05, -8.3D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.504304 2 H pz 46 -0.504055 3 H pz + 56 -0.504212 4 H pz 153 0.504120 8 H pz + 39 -0.428706 2 H pz 49 0.428483 3 H pz + 59 0.428620 4 H pz 156 -0.428545 8 H pz + 35 0.411565 2 H py 45 -0.411800 3 H py + + Vector 152 Occ=0.000000D+00 E= 4.270102D+00 + MO Center= -5.8D-05, -4.1D-05, -1.7D-05, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.208243 2 H s 43 1.208227 3 H s + 53 1.208220 4 H s 150 1.208182 8 H s + 6 1.097016 1 Li s 32 -1.094571 2 H s + 42 -1.094542 3 H s 52 -1.094522 4 H s + 65 1.096904 5 Li s 94 1.096925 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.484340D+00 + MO Center= -6.5D-01, -4.5D-01, -2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.680618 1 Li s 123 -1.672845 7 Li s + 14 -1.652646 1 Li s 1 -1.299720 1 Li s + 2 1.262130 1 Li s 94 -1.224200 6 Li s + 131 1.031931 7 Li s 10 -0.821741 1 Li s + 118 0.811098 7 Li s 119 -0.787643 7 Li s + + Vector 154 Occ=0.000000D+00 E= 4.484340D+00 + MO Center= 2.4D-01, -1.9D-01, 8.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.647009 6 Li s 123 -2.046058 7 Li s + 102 -1.632089 6 Li s 89 -1.283427 6 Li s + 131 1.261453 7 Li s 90 1.246309 6 Li s + 118 0.992052 7 Li s 119 -0.963362 7 Li s + 98 -0.811471 6 Li s 127 0.627216 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.484341D+00 + MO Center= 4.1D-01, 6.4D-01, -6.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.874782 5 Li s 73 -1.772541 5 Li s + 60 -1.393856 5 Li s 61 1.353544 5 Li s + 123 -1.289336 7 Li s 6 -1.208730 1 Li s + 69 -0.881286 5 Li s 131 0.794418 7 Li s + 14 0.745947 1 Li s 80 -0.626064 5 Li dyy + + Vector 156 Occ=0.000000D+00 E= 4.654669D+00 + MO Center= -2.4D-06, -3.2D-06, -2.0D-06, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.974265 1 Li s 65 0.974273 5 Li s + 94 0.974270 6 Li s 123 0.974267 7 Li s + 1 -0.766255 1 Li s 60 -0.766251 5 Li s + 89 -0.766251 6 Li s 118 -0.766251 7 Li s + 2 0.698350 1 Li s 61 0.698344 5 Li s + + + center of mass + -------------- + x = -0.00000178 y = -0.00000137 z = -0.00000048 + + moments of inertia (a.u.) + ------------------ + 219.038076754290 -0.000048883684 -0.000074506643 + -0.000048883684 219.038030270771 -0.000036205842 + -0.000074506643 -0.000036205842 219.037999948091 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 -0.000010 0.000005 0.000005 -0.000019 + 1 0 1 0 -0.000010 0.000003 0.000003 -0.000015 + 1 0 0 1 -0.000003 0.000001 0.000001 -0.000005 + + 2 2 0 0 -16.675435 -36.318788 -36.318788 55.962142 + 2 1 1 0 -0.000010 -0.000021 -0.000021 0.000032 + 2 1 0 1 -0.000015 -0.000034 -0.000034 0.000052 + 2 0 2 0 -16.675425 -36.318790 -36.318790 55.962155 + 2 0 1 1 -0.000036 -0.000042 -0.000042 0.000049 + 2 0 0 2 -16.675420 -36.318792 -36.318792 55.962164 Line search: - step= 1.00 grad=-1.4D-07 hess= 1.2D-07 energy= -30.253837 mode=accept - new step= 1.00 predicted energy= -30.253837 + step= 1.00 grad=-2.4D-06 hess= 1.8D-06 energy= -30.253996 mode=accept + new step= 1.00 predicted energy= -30.253996 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 7 @@ -14425,14 +28232,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96411314 -0.96411314 -0.96411309 - 2 h 1.0000 -1.05990061 -1.05990064 1.05990090 - 3 h 1.0000 -1.05990110 1.05990096 -1.05990123 - 4 h 1.0000 1.05990088 -1.05990118 -1.05990131 - 5 li 3.0000 0.96411296 0.96411288 -0.96411313 - 6 li 3.0000 0.96411328 -0.96411352 0.96411300 - 7 li 3.0000 -0.96411354 0.96411321 0.96411301 - 8 h 1.0000 1.05990120 1.05990134 1.05990172 + 1 li 3.0000 -0.96510021 -0.96510087 -0.96510071 + 2 h 1.0000 -1.05995064 -1.05994958 1.05994952 + 3 h 1.0000 -1.05995202 1.05995074 -1.05995054 + 4 h 1.0000 1.05995138 -1.05995281 -1.05995271 + 5 li 3.0000 0.96509816 0.96509927 -0.96509959 + 6 li 3.0000 0.96509796 -0.96510031 0.96510019 + 7 li 3.0000 -0.96510094 0.96509805 0.96509878 + 8 h 1.0000 1.05995625 1.05995544 1.05995493 Atomic Mass ----------- @@ -14441,13 +28248,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.7407042099 + Effective nuclear repulsion energy (a.u.) 22.7246305421 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000017923 -0.0000022927 -0.0000010339 + -0.0000191406 -0.0000147563 -0.0000052666 NWChem DFT Module @@ -14467,7 +28274,68 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -30.253837124594 + Total DFT energy = -30.253996098166 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + This is a Direct SCF calculation. + AO basis - number of functions: 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 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 23.0 434 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -14485,29 +28353,352 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000000 0.000000 -0.000000 - 2 h -2.002922 -2.002922 2.002922 0.000000 0.000000 -0.000000 - 3 h -2.002923 2.002922 -2.002923 0.000000 -0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 -0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 -0.000000 -0.000000 -0.000000 - 6 li 1.821910 -1.821910 1.821909 -0.000000 0.000000 -0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 -0.000000 -0.000000 - 8 h 2.002923 2.002923 2.002924 -0.000000 -0.000000 -0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000003 -0.000003 -0.000003 + 2 h -2.003016 -2.003014 2.003014 0.000001 0.000001 -0.000001 + 3 h -2.003019 2.003016 -2.003016 0.000001 -0.000001 0.000001 + 4 h 2.003018 -2.003020 -2.003020 -0.000001 0.000001 0.000001 + 5 li 1.823771 1.823773 -1.823774 0.000003 0.000003 -0.000003 + 6 li 1.823771 -1.823775 1.823775 0.000003 -0.000003 0.000003 + 7 li -1.823776 1.823771 1.823772 -0.000003 0.000003 0.000003 + 8 h 2.003027 2.003025 2.003024 -0.000000 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.27 | + | CPU | 0.00 | 0.55 | ---------------------------------------- - | WALL | 0.01 | 6.28 | + | WALL | 0.00 | 0.55 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -30.25383712 -1.6D-08 0.00000 0.00000 0.00035 0.00050 355.9 - ok ok ok ok +@ 7 -30.25399610 -5.7D-07 0.00000 0.00000 0.00185 0.00261 48.7 + ok ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.02949 0.00000 + 2 Stretch 1 3 2.02949 0.00000 + 3 Stretch 1 4 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Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -30.25383712 -1.6D-08 0.00000 0.00000 0.00035 0.00050 355.9 - ok ok ok ok +@ 7 -30.25399610 -5.7D-07 0.00000 0.00000 0.00185 0.00261 48.7 + ok ok + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.02949 0.00000 + 2 Stretch 1 3 2.02949 0.00000 + 3 Stretch 1 4 2.02949 0.00000 + 4 Stretch 1 5 2.72971 0.00000 + 5 Stretch 1 6 2.72971 0.00000 + 6 Stretch 1 7 2.72971 0.00000 + 7 Stretch 2 6 2.02949 0.00000 + 8 Stretch 2 7 2.02949 0.00000 + 9 Stretch 3 5 2.02949 0.00000 + 10 Stretch 3 7 2.02949 0.00000 + 11 Stretch 4 5 2.02949 0.00000 + 12 Stretch 4 6 2.02949 0.00000 + 13 Stretch 5 6 2.72971 0.00000 + 14 Stretch 5 7 2.72971 0.00000 + 15 Stretch 5 8 2.02949 0.00000 + 16 Stretch 6 7 2.72971 0.00000 + 17 Stretch 6 8 2.02949 0.00000 + 18 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Torsion 6 5 8 7 -85.00084 -0.00000 + 305 Torsion 6 7 5 8 -58.35644 0.00000 + 306 Torsion 6 8 5 7 85.00084 0.00000 + 307 Torsion 7 1 5 8 35.26443 -0.00000 + 308 Torsion 7 1 6 8 -35.26447 -0.00000 + 309 Torsion 7 2 6 8 5.37521 -0.00000 + 310 Torsion 7 3 5 8 -5.37530 0.00000 + 311 Torsion 7 5 6 8 -58.35653 0.00000 + 312 Torsion 7 6 5 8 58.35653 -0.00000 + Geometry "geometry" -> "geometry" @@ -14527,14 +29040,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96411314 -0.96411314 -0.96411309 - 2 h 1.0000 -1.05990061 -1.05990064 1.05990090 - 3 h 1.0000 -1.05990110 1.05990096 -1.05990123 - 4 h 1.0000 1.05990088 -1.05990118 -1.05990131 - 5 li 3.0000 0.96411296 0.96411288 -0.96411313 - 6 li 3.0000 0.96411328 -0.96411352 0.96411300 - 7 li 3.0000 -0.96411354 0.96411321 0.96411301 - 8 h 1.0000 1.05990120 1.05990134 1.05990172 + 1 li 3.0000 -0.96510021 -0.96510087 -0.96510071 + 2 h 1.0000 -1.05995064 -1.05994958 1.05994952 + 3 h 1.0000 -1.05995202 1.05995074 -1.05995054 + 4 h 1.0000 1.05995138 -1.05995281 -1.05995271 + 5 li 3.0000 0.96509816 0.96509927 -0.96509959 + 6 li 3.0000 0.96509796 -0.96510031 0.96510019 + 7 li 3.0000 -0.96510094 0.96509805 0.96509878 + 8 h 1.0000 1.05995625 1.05995544 1.05995493 Atomic Mass ----------- @@ -14543,25 +29056,351 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.7407042099 + Effective nuclear repulsion energy (a.u.) 22.7246305421 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000017923 -0.0000022927 -0.0000010339 + -0.0000191406 -0.0000147563 -0.0000052666 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- 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Torsion 3 5 6 4 93.62073 0.45724 + 216 Torsion 3 5 6 7 -35.26435 0.00004 + 217 Torsion 3 5 6 8 -93.62089 -0.45739 + 218 Torsion 3 5 7 6 128.88508 0.45720 + 219 Torsion 3 5 7 8 -172.75848 0.91452 + 220 Torsion 3 5 8 6 90.37612 0.09227 + 221 Torsion 3 5 8 7 5.37528 0.70963 + 222 Torsion 3 7 1 4 93.62065 0.45715 + 223 Torsion 3 7 1 5 58.35626 0.45715 + 224 Torsion 3 7 1 6 128.88507 0.45717 + 225 Torsion 3 7 2 6 90.37631 0.09246 + 226 Torsion 3 7 5 4 -93.62068 -0.45719 + 227 Torsion 3 7 5 6 -128.88508 -0.45720 + 228 Torsion 3 7 5 8 172.75848 -0.91452 + 229 Torsion 3 7 6 4 0.00000 0.00000 + 230 Torsion 3 7 6 5 35.26437 -0.00002 + 231 Torsion 3 7 6 8 93.62075 0.45725 + 232 Torsion 3 7 8 5 -5.37528 -0.70963 + 233 Torsion 3 7 8 6 -90.37626 -0.09241 + 234 Torsion 4 1 2 6 5.37508 0.70942 + 235 Torsion 4 1 2 7 90.37632 0.09246 + 236 Torsion 4 1 3 5 -5.37513 -0.70947 + 237 Torsion 4 1 3 7 -90.37630 -0.09244 + 238 Torsion 4 1 5 6 -58.35633 -0.45722 + 239 Torsion 4 1 5 7 -128.88508 -0.45719 + 240 Torsion 4 1 5 8 -93.62065 -0.45715 + 241 Torsion 4 1 6 5 58.35631 0.45720 + 242 Torsion 4 1 6 7 128.88507 0.45718 + 243 Torsion 4 1 6 8 93.62061 0.45710 + 244 Torsion 4 1 7 5 35.26440 0.00001 + 245 Torsion 4 1 7 6 -35.26441 -0.00002 + 246 Torsion 4 1 7 8 0.00000 0.00000 + 247 Torsion 4 5 1 6 58.35633 0.45722 + 248 Torsion 4 5 1 7 128.88508 0.45719 + 249 Torsion 4 5 3 7 90.37628 0.09243 + 250 Torsion 4 5 6 7 -128.88508 -0.45720 + 251 Torsion 4 5 6 8 172.75838 -0.91462 + 252 Torsion 4 5 7 6 35.26440 0.00001 + 253 Torsion 4 5 7 8 93.62084 0.45734 + 254 Torsion 4 5 8 6 -5.37536 -0.70971 + 255 Torsion 4 5 8 7 -90.37620 -0.09234 + 256 Torsion 4 6 1 5 -58.35631 -0.45720 + 257 Torsion 4 6 1 7 -128.88507 -0.45718 + 258 Torsion 4 6 2 7 -90.37631 -0.09245 + 259 Torsion 4 6 5 7 128.88508 0.45720 + 260 Torsion 4 6 5 8 -172.75838 0.91462 + 261 Torsion 4 6 7 5 -35.26439 0.00001 + 262 Torsion 4 6 7 8 -93.62077 -0.45727 + 263 Torsion 4 6 8 5 5.37536 0.70970 + 264 Torsion 4 6 8 7 90.37623 0.09238 + 265 Torsion 5 1 2 6 -42.50065 0.30845 + 266 Torsion 5 1 2 7 42.50059 -0.30851 + 267 Torsion 5 1 3 7 -85.00117 0.61703 + 268 Torsion 5 1 4 6 85.00108 -0.61711 + 269 Torsion 5 1 6 7 70.52877 -0.00002 + 270 Torsion 5 1 6 8 35.26430 -0.00009 + 271 Torsion 5 1 7 6 -70.52881 -0.00003 + 272 Torsion 5 1 7 8 -35.26437 0.00002 + 273 Torsion 5 3 1 6 42.50063 -0.30847 + 274 Torsion 5 3 1 7 85.00117 -0.61703 + 275 Torsion 5 3 7 6 -42.50057 0.30853 + 276 Torsion 5 3 7 8 5.37529 0.70964 + 277 Torsion 5 4 1 6 -85.00108 0.61711 + 278 Torsion 5 4 1 7 -42.50054 0.30856 + 279 Torsion 5 4 6 7 42.50054 -0.30856 + 280 Torsion 5 4 6 8 -5.37536 -0.70971 + 281 Torsion 5 6 1 7 -70.52877 0.00002 + 282 Torsion 5 6 2 7 -42.50059 0.30852 + 283 Torsion 5 6 7 8 -58.35638 -0.45727 + 284 Torsion 5 6 8 7 85.00088 -0.61732 + 285 Torsion 5 7 1 6 70.52881 0.00003 + 286 Torsion 5 7 2 6 42.50062 -0.30849 + 287 Torsion 5 7 6 8 58.35638 0.45727 + 288 Torsion 5 7 8 6 -85.00098 0.61722 + 289 Torsion 5 8 6 7 -85.00088 0.61732 + 290 Torsion 5 8 7 6 85.00098 -0.61722 + 291 Torsion 6 1 2 7 85.00124 -0.61696 + 292 Torsion 6 1 3 7 -42.50054 0.30856 + 293 Torsion 6 1 5 7 -70.52875 0.00003 + 294 Torsion 6 1 5 8 -35.26432 0.00007 + 295 Torsion 6 1 7 8 35.26444 0.00005 + 296 Torsion 6 2 1 7 -85.00124 0.61696 + 297 Torsion 6 2 7 8 -5.37520 -0.70955 + 298 Torsion 6 4 1 7 42.50054 -0.30856 + 299 Torsion 6 4 5 7 -42.50054 0.30856 + 300 Torsion 6 4 5 8 5.37537 0.70971 + 301 Torsion 6 5 1 7 70.52875 -0.00003 + 302 Torsion 6 5 3 7 42.50053 -0.30857 + 303 Torsion 6 5 7 8 58.35644 0.45733 + 304 Torsion 6 5 8 7 -85.00084 0.61736 + 305 Torsion 6 7 5 8 -58.35644 -0.45733 + 306 Torsion 6 8 5 7 85.00084 -0.61736 + 307 Torsion 7 1 5 8 35.26443 0.00004 + 308 Torsion 7 1 6 8 -35.26447 -0.00008 + 309 Torsion 7 2 6 8 5.37521 0.70955 + 310 Torsion 7 3 5 8 -5.37530 -0.70965 + 311 Torsion 7 5 6 8 -58.35653 -0.45743 + 312 Torsion 7 6 5 8 58.35653 0.45743 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 5 li | 1 li | 5.15314 | 2.72692 - 6 li | 1 li | 5.15314 | 2.72692 - 6 li | 5 li | 5.15314 | 2.72692 - 7 li | 1 li | 5.15314 | 2.72692 - 7 li | 5 li | 5.15314 | 2.72692 - 7 li | 6 li | 5.15314 | 2.72692 + 5 li | 1 li | 5.15841 | 2.72971 + 6 li | 1 li | 5.15841 | 2.72971 + 6 li | 5 li | 5.15841 | 2.72971 + 7 li | 1 li | 5.15841 | 2.72971 + 7 li | 5 li | 5.15841 | 2.72971 + 7 li | 6 li | 5.15841 | 2.72971 ------------------------------------------------------------------------------ number of included internuclear distances: 6 ============================================================================== @@ -14574,17 +29413,17 @@ task dft frequencies numerical center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 li | 1 li | 6 li | 60.00 - 5 li | 1 li | 7 li | 60.00 - 6 li | 1 li | 7 li | 60.00 + 1 li | 7 li | 5 li | 60.00 + 1 li | 7 li | 6 li | 60.00 5 li | 1 li | 6 li | 60.00 - 5 li | 1 li | 7 li | 60.00 - 6 li | 5 li | 7 li | 60.00 + 5 li | 7 li | 1 li | 60.00 + 5 li | 7 li | 6 li | 60.00 6 li | 1 li | 5 li | 60.00 - 6 li | 1 li | 7 li | 60.00 - 6 li | 5 li | 7 li | 60.00 - 7 li | 1 li | 5 li | 60.00 - 7 li | 1 li | 6 li | 60.00 - 7 li | 5 li | 6 li | 60.00 + 6 li | 7 li | 1 li | 60.00 + 6 li | 7 li | 5 li | 60.00 + 1 li | 7 li | 5 li | 60.00 + 1 li | 7 li | 6 li | 60.00 + 5 li | 7 li | 6 li | 60.00 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== @@ -14592,7 +29431,7 @@ task dft frequencies numerical - Task times cpu: 353.3s wall: 354.8s + Task times cpu: 44.7s wall: 47.8s NWChem Input Module @@ -14629,11 +29468,11 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -30.253837124594 + Total DFT energy = -30.253996098166 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 @@ -14641,7 +29480,7 @@ task dft frequencies numerical zero matrix - atom: 1 xyz: 1(+) wall time: 355.9 date: Mon Feb 2 22:20:18 2015 + atom: 1 xyz: 1(+) wall time: 48.7 date: Mon Sep 11 18:53:16 2017 NWChem DFT Module @@ -14650,19 +29489,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 353.4 - Time prior to 1st pass: 353.4 + Time after variat. SCF: 48.8 + Time prior to 1st pass: 48.8 - Total DFT energy = -30.253835825762 - One electron energy = -87.103345712147 - Coulomb energy = 40.506675992165 - Exchange-Corr. energy = -6.404902219199 - Nuclear repulsion energy = 22.747736113418 + Total DFT energy = -30.253997808364 + One electron energy = -87.063540343191 + Coulomb energy = 40.481762904674 + Exchange-Corr. energy = -6.403872955144 + Nuclear repulsion energy = 22.731652585296 - Numeric. integr. density = 16.000225288614 + Numeric. integr. density = 16.000225596287 - Total iterative time = 19.0s + Total iterative time = 1.8s @@ -14671,16 +29510,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.811910 -1.821910 -1.821910 0.000244 0.000031 0.000031 - 2 h -2.002922 -2.002922 2.002922 0.000000 0.000000 0.000000 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.813775 -1.823776 -1.823776 0.000240 0.000027 0.000028 + 2 h -2.003016 -2.003014 2.003014 0.000000 0.000000 0.000000 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 1 xyz: 1(-) wall time: 382.4 date: Mon Feb 2 22:20:44 2015 + atom: 1 xyz: 1(-) wall time: 51.4 date: Mon Sep 11 18:53:19 2017 NWChem DFT Module @@ -14689,19 +29528,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 379.9 - Time prior to 1st pass: 379.9 + Time after variat. SCF: 51.5 + Time prior to 1st pass: 51.5 - Total DFT energy = -30.253836021955 - One electron energy = -87.075993413970 - Coulomb energy = 40.493008752843 - Exchange-Corr. energy = -6.404523667332 - Nuclear repulsion energy = 22.733672306505 + Total DFT energy = -30.253996363352 + One electron energy = -87.036216639505 + Coulomb energy = 40.468107111225 + Exchange-Corr. energy = -6.403495334103 + Nuclear repulsion energy = 22.717608499031 - Numeric. integr. density = 16.000225509420 + Numeric. integr. density = 16.000225788003 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -14710,16 +29549,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.831910 -1.821910 -1.821910 -0.000238 -0.000030 -0.000030 - 2 h -2.002922 -2.002922 2.002922 0.000000 0.000000 0.000000 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.833775 -1.823776 -1.823776 -0.000240 -0.000033 -0.000033 + 2 h -2.003016 -2.003014 2.003014 0.000000 0.000000 0.000000 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(+) wall time: 412.2 date: Mon Feb 2 22:21:14 2015 + atom: 1 xyz: 2(+) wall time: 53.7 date: Mon Sep 11 18:53:21 2017 NWChem DFT Module @@ -14728,19 +29567,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 409.5 - Time prior to 1st pass: 409.5 + Time after variat. SCF: 53.8 + Time prior to 1st pass: 53.8 - Total DFT energy = -30.253835825531 - One electron energy = -87.103439070954 - Coulomb energy = 40.506778380753 - Exchange-Corr. energy = -6.404911248468 - Nuclear repulsion energy = 22.747736113138 + Total DFT energy = -30.253997808734 + One electron energy = -87.063540358957 + Coulomb energy = 40.481762901360 + Exchange-Corr. energy = -6.403872944283 + Nuclear repulsion energy = 22.731652593145 - Numeric. integr. density = 16.000225294274 + Numeric. integr. density = 16.000225596368 - Total iterative time = 12.7s + Total iterative time = 1.8s @@ -14749,16 +29588,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.811910 -1.821910 0.000031 0.000244 0.000031 - 2 h -2.002922 -2.002922 2.002922 0.000000 0.000000 0.000000 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.813776 -1.823776 0.000027 0.000240 0.000027 + 2 h -2.003016 -2.003014 2.003014 0.000000 0.000000 0.000000 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(-) wall time: 432.4 date: Mon Feb 2 22:21:34 2015 + atom: 1 xyz: 2(-) wall time: 56.4 date: Mon Sep 11 18:53:24 2017 NWChem DFT Module @@ -14767,19 +29606,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 429.7 - Time prior to 1st pass: 429.7 + Time after variat. SCF: 56.5 + Time prior to 1st pass: 56.5 - Total DFT energy = -30.253836021556 - One electron energy = -87.075991578143 - Coulomb energy = 40.493006711771 - Exchange-Corr. energy = -6.404523461967 - Nuclear repulsion energy = 22.733672306783 + Total DFT energy = -30.253996362815 + One electron energy = -87.036216654153 + Coulomb energy = 40.468107136182 + Exchange-Corr. energy = -6.403495336063 + Nuclear repulsion energy = 22.717608491219 - Numeric. integr. density = 16.000225509306 + Numeric. integr. density = 16.000225787961 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -14788,16 +29627,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.831910 -1.821910 -0.000031 -0.000238 -0.000031 - 2 h -2.002922 -2.002922 2.002922 0.000000 0.000000 0.000000 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.833776 -1.823776 -0.000033 -0.000240 -0.000033 + 2 h -2.003016 -2.003014 2.003014 0.000000 0.000000 0.000000 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(+) wall time: 462.2 date: Mon Feb 2 22:22:04 2015 + atom: 1 xyz: 3(+) wall time: 58.7 date: Mon Sep 11 18:53:26 2017 NWChem DFT Module @@ -14806,19 +29645,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 459.4 - Time prior to 1st pass: 459.4 + Time after variat. SCF: 58.8 + Time prior to 1st pass: 58.8 - Total DFT energy = -30.253835825283 - One electron energy = -87.103438949151 - Coulomb energy = 40.506778243247 - Exchange-Corr. energy = -6.404911231607 - Nuclear repulsion energy = 22.747736112229 + Total DFT energy = -30.253997808370 + One electron energy = -87.063540391374 + Coulomb energy = 40.481762934217 + Exchange-Corr. energy = -6.403872947674 + Nuclear repulsion energy = 22.731652596461 - Numeric. integr. density = 16.000225294268 + Numeric. integr. density = 16.000225596374 - Total iterative time = 12.7s + Total iterative time = 1.8s @@ -14827,16 +29666,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.811910 0.000031 0.000031 0.000244 - 2 h -2.002922 -2.002922 2.002922 0.000000 0.000000 0.000000 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.813776 0.000027 0.000027 0.000240 + 2 h -2.003016 -2.003014 2.003014 0.000000 0.000000 0.000000 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(-) wall time: 482.5 date: Mon Feb 2 22:22:24 2015 + atom: 1 xyz: 3(-) wall time: 61.4 date: Mon Sep 11 18:53:29 2017 NWChem DFT Module @@ -14845,19 +29684,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 479.6 - Time prior to 1st pass: 479.6 + Time after variat. SCF: 61.5 + Time prior to 1st pass: 61.5 - Total DFT energy = -30.253836020356 - One electron energy = -87.075986884503 - Coulomb energy = 40.493001299305 - Exchange-Corr. energy = -6.404522742848 - Nuclear repulsion energy = 22.733672307690 + Total DFT energy = -30.253996363182 + One electron energy = -87.036216657232 + Coulomb energy = 40.468107143181 + Exchange-Corr. energy = -6.403495337078 + Nuclear repulsion energy = 22.717608487947 - Numeric. integr. density = 16.000225509096 + Numeric. integr. density = 16.000225787959 - Total iterative time = 19.0s + Total iterative time = 1.5s @@ -14866,16 +29705,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.831910 -0.000030 -0.000030 -0.000238 - 2 h -2.002922 -2.002922 2.002922 0.000000 0.000000 0.000000 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.833776 -0.000033 -0.000033 -0.000240 + 2 h -2.003016 -2.003014 2.003014 0.000000 0.000000 0.000000 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(+) wall time: 509.2 date: Mon Feb 2 22:22:51 2015 + atom: 2 xyz: 1(+) wall time: 63.7 date: Mon Sep 11 18:53:31 2017 NWChem DFT Module @@ -14884,19 +29723,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 506.2 - Time prior to 1st pass: 506.2 + Time after variat. SCF: 63.8 + Time prior to 1st pass: 63.8 - Total DFT energy = -30.253836168625 - One electron energy = -87.096327536614 - Coulomb energy = 40.503576056342 - Exchange-Corr. energy = -6.404853987474 - Nuclear repulsion energy = 22.743769299121 + Total DFT energy = -30.253996267309 + One electron energy = -87.056496082386 + Coulomb energy = 40.478628158707 + Exchange-Corr. energy = -6.403819574210 + Nuclear repulsion energy = 22.727691230581 - Numeric. integr. density = 16.000225428393 + Numeric. integr. density = 16.000225710242 - Total iterative time = 19.0s + Total iterative time = 1.5s @@ -14905,16 +29744,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000043 0.000004 -0.000007 - 2 h -1.992922 -2.002922 2.002922 0.000193 0.000020 -0.000021 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000047 0.000001 -0.000010 + 2 h -1.993016 -2.003014 2.003014 0.000192 0.000021 -0.000021 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(-) wall time: 536.3 date: Mon Feb 2 22:23:18 2015 + atom: 2 xyz: 1(-) wall time: 66.1 date: Mon Sep 11 18:53:34 2017 NWChem DFT Module @@ -14923,19 +29762,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 533.3 - Time prior to 1st pass: 533.3 + Time after variat. SCF: 66.2 + Time prior to 1st pass: 66.2 - Total DFT energy = -30.253836186880 - One electron energy = -87.083006193584 - Coulomb energy = 40.496101429303 - Exchange-Corr. energy = -6.404570543419 - Nuclear repulsion energy = 22.737639120820 + Total DFT energy = -30.253997314837 + One electron energy = -87.043232774343 + Coulomb energy = 40.471207338531 + Exchange-Corr. energy = -6.403541732836 + Nuclear repulsion energy = 22.721569853810 - Numeric. integr. density = 16.000225404260 + Numeric. integr. density = 16.000225708137 - Total iterative time = 19.0s + Total iterative time = 1.8s @@ -14944,16 +29783,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000044 -0.000004 0.000007 - 2 h -2.012922 -2.002922 2.002922 -0.000187 -0.000020 0.000020 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000041 -0.000007 0.000004 + 2 h -2.013016 -2.003014 2.003014 -0.000186 -0.000020 0.000020 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(+) wall time: 563.4 date: Mon Feb 2 22:23:45 2015 + atom: 2 xyz: 2(+) wall time: 68.8 date: Mon Sep 11 18:53:36 2017 NWChem DFT Module @@ -14962,19 +29801,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 560.3 - Time prior to 1st pass: 560.3 + Time after variat. SCF: 68.9 + Time prior to 1st pass: 68.9 - Total DFT energy = -30.253836169304 - One electron energy = -87.096324062014 - Coulomb energy = 40.503572104402 - Exchange-Corr. energy = -6.404853510980 - Nuclear repulsion energy = 22.743769299288 + Total DFT energy = -30.253996266972 + One electron energy = -87.056496099291 + Coulomb energy = 40.478628177810 + Exchange-Corr. energy = -6.403819575541 + Nuclear repulsion energy = 22.727691230049 - Numeric. integr. density = 16.000225428214 + Numeric. integr. density = 16.000225710176 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -14983,16 +29822,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000004 -0.000043 -0.000007 - 2 h -2.002922 -1.992922 2.002922 0.000021 0.000193 -0.000021 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000001 -0.000047 -0.000010 + 2 h -2.003016 -1.993014 2.003014 0.000021 0.000192 -0.000021 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(-) wall time: 593.7 date: Mon Feb 2 22:24:15 2015 + atom: 2 xyz: 2(-) wall time: 71.2 date: Mon Sep 11 18:53:39 2017 NWChem DFT Module @@ -15001,19 +29840,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 590.5 - Time prior to 1st pass: 590.5 + Time after variat. SCF: 71.3 + Time prior to 1st pass: 71.3 - Total DFT energy = -30.253836186900 - One electron energy = -87.083010834383 - Coulomb energy = 40.496106696987 - Exchange-Corr. energy = -6.404571170159 - Nuclear repulsion energy = 22.737639120654 + Total DFT energy = -30.253997315343 + One electron energy = -87.043232740726 + Coulomb energy = 40.471207299868 + Exchange-Corr. energy = -6.403541728846 + Nuclear repulsion energy = 22.721569854361 - Numeric. integr. density = 16.000225404474 + Numeric. integr. density = 16.000225708199 - Total iterative time = 22.2s + Total iterative time = 1.8s @@ -15022,16 +29861,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000004 0.000044 0.000007 - 2 h -2.002922 -2.012922 2.002922 -0.000020 -0.000187 0.000020 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000007 0.000041 0.000004 + 2 h -2.003016 -2.013014 2.003014 -0.000020 -0.000186 0.000020 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(+) wall time: 623.9 date: Mon Feb 2 22:24:46 2015 + atom: 2 xyz: 3(+) wall time: 73.9 date: Mon Sep 11 18:53:41 2017 NWChem DFT Module @@ -15040,19 +29879,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 620.7 - Time prior to 1st pass: 620.7 + Time after variat. SCF: 74.0 + Time prior to 1st pass: 74.0 - Total DFT energy = -30.253836187295 - One electron energy = -87.083011287279 - Coulomb energy = 40.496107195555 - Exchange-Corr. energy = -6.404571215123 - Nuclear repulsion energy = 22.737639119552 + Total DFT energy = -30.253997085442 + One electron energy = -87.043232398408 + Coulomb energy = 40.471206914888 + Exchange-Corr. energy = -6.403541458107 + Nuclear repulsion energy = 22.721569856185 - Numeric. integr. density = 16.000225404501 + Numeric. integr. density = 16.000225708107 - Total iterative time = 22.1s + Total iterative time = 1.8s @@ -15061,16 +29900,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000016 0.000016 -0.000099 - 2 h -2.002922 -2.002922 2.012922 -0.000020 -0.000020 0.000187 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000012 0.000012 -0.000101 + 2 h -2.003016 -2.003014 2.013014 -0.000020 -0.000019 0.000186 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(-) wall time: 654.2 date: Mon Feb 2 22:25:16 2015 + atom: 2 xyz: 3(-) wall time: 76.6 date: Mon Sep 11 18:53:44 2017 NWChem DFT Module @@ -15079,19 +29918,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 650.8 - Time prior to 1st pass: 650.8 + Time after variat. SCF: 76.6 + Time prior to 1st pass: 76.6 - Total DFT energy = -30.253836168275 - One electron energy = -87.096323957728 - Coulomb energy = 40.503571974192 - Exchange-Corr. energy = -6.404853485128 - Nuclear repulsion energy = 22.743769300389 + Total DFT energy = -30.253996267519 + One electron energy = -87.056496078636 + Coulomb energy = 40.478628156277 + Exchange-Corr. energy = -6.403819573335 + Nuclear repulsion energy = 22.727691228174 - Numeric. integr. density = 16.000225428242 + Numeric. integr. density = 16.000225710280 - Total iterative time = 22.1s + Total iterative time = 1.5s @@ -15100,16 +29939,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000015 -0.000015 0.000104 - 2 h -2.002922 -2.002922 1.992922 0.000020 0.000020 -0.000193 - 3 h -2.002923 2.002922 -2.002923 0.000000 0.000000 0.000000 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000019 -0.000019 0.000100 + 2 h -2.003016 -2.003014 1.993014 0.000021 0.000021 -0.000192 + 3 h -2.003019 2.003016 -2.003016 0.000000 0.000000 0.000000 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(+) wall time: 684.5 date: Mon Feb 2 22:25:46 2015 + atom: 3 xyz: 1(+) wall time: 78.9 date: Mon Sep 11 18:53:46 2017 NWChem DFT Module @@ -15118,19 +29957,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 681.0 - Time prior to 1st pass: 681.0 + Time after variat. SCF: 79.0 + Time prior to 1st pass: 79.0 - Total DFT energy = -30.253836168770 - One electron energy = -87.096324328158 - Coulomb energy = 40.503572383659 - Exchange-Corr. energy = -6.404853523466 - Nuclear repulsion energy = 22.743769299194 + Total DFT energy = -30.253996270046 + One electron energy = -87.056496092009 + Coulomb energy = 40.478628169804 + Exchange-Corr. energy = -6.403819576179 + Nuclear repulsion energy = 22.727691228337 - Numeric. integr. density = 16.000225428243 + Numeric. integr. density = 16.000225710243 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15139,16 +29978,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000043 -0.000007 0.000004 - 2 h -2.002922 -2.002922 2.002922 0.000024 -0.000007 0.000007 - 3 h -1.992923 2.002922 -2.002923 0.000193 -0.000021 0.000021 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000047 -0.000010 0.000001 + 2 h -2.003016 -2.003014 2.003014 0.000025 -0.000006 0.000006 + 3 h -1.993019 2.003016 -2.003016 0.000192 -0.000021 0.000021 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(-) wall time: 715.1 date: Mon Feb 2 22:26:17 2015 + atom: 3 xyz: 1(-) wall time: 81.4 date: Mon Sep 11 18:53:49 2017 NWChem DFT Module @@ -15157,19 +29996,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 711.6 - Time prior to 1st pass: 711.6 + Time after variat. SCF: 81.4 + Time prior to 1st pass: 81.4 - Total DFT energy = -30.253836186835 - One electron energy = -87.083006790104 - Coulomb energy = 40.496102085423 - Exchange-Corr. energy = -6.404570602900 - Nuclear repulsion energy = 22.737639120747 + Total DFT energy = -30.253997085818 + One electron energy = -87.043226127666 + Coulomb energy = 40.471199909969 + Exchange-Corr. energy = -6.403540724172 + Nuclear repulsion energy = 22.721569856051 - Numeric. integr. density = 16.000225404298 + Numeric. integr. density = 16.000225708124 - Total iterative time = 19.0s + Total iterative time = 1.8s @@ -15178,16 +30017,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000044 0.000007 -0.000004 - 2 h -2.002922 -2.002922 2.002922 -0.000024 0.000007 -0.000007 - 3 h -2.012923 2.002922 -2.002923 -0.000187 0.000020 -0.000020 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000041 0.000004 -0.000006 + 2 h -2.003016 -2.003014 2.003014 -0.000023 0.000008 -0.000008 + 3 h -2.013019 2.003016 -2.003016 -0.000186 0.000020 -0.000020 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(+) wall time: 742.7 date: Mon Feb 2 22:26:44 2015 + atom: 3 xyz: 2(+) wall time: 84.1 date: Mon Sep 11 18:53:52 2017 NWChem DFT Module @@ -15196,19 +30035,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 739.1 - Time prior to 1st pass: 739.1 + Time after variat. SCF: 84.2 + Time prior to 1st pass: 84.2 - Total DFT energy = -30.253836186823 - One electron energy = -87.083009956897 - Coulomb energy = 40.496105720614 - Exchange-Corr. energy = -6.404571070907 - Nuclear repulsion energy = 22.737639120366 + Total DFT energy = -30.253997313860 + One electron energy = -87.043232747888 + Coulomb energy = 40.471207306048 + Exchange-Corr. energy = -6.403541728498 + Nuclear repulsion energy = 22.721569856478 - Numeric. integr. density = 16.000225404427 + Numeric. integr. density = 16.000225708074 - Total iterative time = 22.2s + Total iterative time = 1.8s @@ -15217,16 +30056,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000016 -0.000099 0.000016 - 2 h -2.002922 -2.002922 2.002922 0.000008 -0.000009 0.000021 - 3 h -2.002923 2.012922 -2.002923 -0.000020 0.000187 -0.000020 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000012 -0.000101 0.000013 + 2 h -2.003016 -2.003014 2.003014 0.000008 -0.000009 0.000021 + 3 h -2.003019 2.013016 -2.003016 -0.000020 0.000186 -0.000020 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(-) wall time: 773.4 date: Mon Feb 2 22:27:15 2015 + atom: 3 xyz: 2(-) wall time: 86.8 date: Mon Sep 11 18:53:54 2017 NWChem DFT Module @@ -15235,19 +30074,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 769.7 - Time prior to 1st pass: 769.7 + Time after variat. SCF: 86.9 + Time prior to 1st pass: 86.9 - Total DFT energy = -30.253836168779 - One electron energy = -87.096324330670 - Coulomb energy = 40.503572385960 - Exchange-Corr. energy = -6.404853523644 - Nuclear repulsion energy = 22.743769299576 + Total DFT energy = -30.253996270362 + One electron energy = -87.056496102513 + Coulomb energy = 40.478628181647 + Exchange-Corr. energy = -6.403819577382 + Nuclear repulsion energy = 22.727691227887 - Numeric. integr. density = 16.000225428249 + Numeric. integr. density = 16.000225710302 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15256,16 +30095,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000015 0.000104 -0.000015 - 2 h -2.002922 -2.002922 2.002922 -0.000007 0.000010 -0.000022 - 3 h -2.002923 1.992922 -2.002923 0.000021 -0.000193 0.000021 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000019 0.000100 -0.000019 + 2 h -2.003016 -2.003014 2.003014 -0.000006 0.000010 -0.000022 + 3 h -2.003019 1.993016 -2.003016 0.000021 -0.000192 0.000021 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(+) wall time: 804.1 date: Mon Feb 2 22:27:46 2015 + atom: 3 xyz: 3(+) wall time: 89.2 date: Mon Sep 11 18:53:57 2017 NWChem DFT Module @@ -15274,19 +30113,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 800.4 - Time prior to 1st pass: 800.4 + Time after variat. SCF: 89.3 + Time prior to 1st pass: 89.3 - Total DFT energy = -30.253836168327 - One electron energy = -87.096323481131 - Coulomb energy = 40.503571444361 - Exchange-Corr. energy = -6.404853431350 - Nuclear repulsion energy = 22.743769299793 + Total DFT energy = -30.253996269601 + One electron energy = -87.056496240808 + Coulomb energy = 40.478628339979 + Exchange-Corr. energy = -6.403819596561 + Nuclear repulsion energy = 22.727691227789 - Numeric. integr. density = 16.000225428230 + Numeric. integr. density = 16.000225710190 - Total iterative time = 22.1s + Total iterative time = 1.5s @@ -15295,16 +30134,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000004 -0.000007 -0.000043 - 2 h -2.002922 -2.002922 2.002922 -0.000007 0.000022 -0.000010 - 3 h -2.002923 2.002922 -1.992923 0.000021 -0.000021 0.000193 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000001 -0.000010 -0.000047 + 2 h -2.003016 -2.003014 2.003014 -0.000006 0.000022 -0.000010 + 3 h -2.003019 2.003016 -1.993016 0.000021 -0.000021 0.000192 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(-) wall time: 834.8 date: Mon Feb 2 22:28:17 2015 + atom: 3 xyz: 3(-) wall time: 91.7 date: Mon Sep 11 18:53:59 2017 NWChem DFT Module @@ -15313,19 +30152,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 831.0 - Time prior to 1st pass: 831.0 + Time after variat. SCF: 91.8 + Time prior to 1st pass: 91.8 - Total DFT energy = -30.253836186843 - One electron energy = -87.082975211584 - Coulomb energy = 40.496068073137 - Exchange-Corr. energy = -6.404568168543 - Nuclear repulsion energy = 22.737639120147 + Total DFT energy = -30.253997086207 + One electron energy = -87.043226127338 + Coulomb energy = 40.471199908649 + Exchange-Corr. energy = -6.403540724134 + Nuclear repulsion energy = 22.721569856617 - Numeric. integr. density = 16.000225401575 + Numeric. integr. density = 16.000225708177 - Total iterative time = 12.7s + Total iterative time = 1.8s @@ -15334,16 +30173,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000003 0.000007 0.000044 - 2 h -2.002922 -2.002922 2.002922 0.000008 -0.000021 0.000009 - 3 h -2.002923 2.002922 -2.012923 -0.000020 0.000020 -0.000187 - 4 h 2.002922 -2.002923 -2.002923 0.000000 0.000000 0.000000 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000007 0.000004 0.000041 + 2 h -2.003016 -2.003014 2.003014 0.000008 -0.000021 0.000009 + 3 h -2.003019 2.003016 -2.013016 -0.000020 0.000020 -0.000186 + 4 h 2.003018 -2.003020 -2.003020 0.000000 0.000000 0.000000 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(+) wall time: 856.0 date: Mon Feb 2 22:28:38 2015 + atom: 4 xyz: 1(+) wall time: 94.4 date: Mon Sep 11 18:54:02 2017 NWChem DFT Module @@ -15352,19 +30191,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 852.1 - Time prior to 1st pass: 852.1 + Time after variat. SCF: 94.5 + Time prior to 1st pass: 94.5 - Total DFT energy = -30.253836186222 - One electron energy = -87.082975474331 - Coulomb energy = 40.496068368501 - Exchange-Corr. energy = -6.404568200994 - Nuclear repulsion energy = 22.737639120603 + Total DFT energy = -30.253997084513 + One electron energy = -87.043222720871 + Coulomb energy = 40.471196133484 + Exchange-Corr. energy = -6.403540352995 + Nuclear repulsion energy = 22.721569855869 - Numeric. integr. density = 16.000225401600 + Numeric. integr. density = 16.000225707858 - Total iterative time = 12.7s + Total iterative time = 2.1s @@ -15373,16 +30212,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000099 0.000016 0.000016 - 2 h -2.002922 -2.002922 2.002922 -0.000009 0.000008 0.000021 - 3 h -2.002923 2.002922 -2.002923 -0.000009 0.000021 0.000008 - 4 h 2.012922 -2.002923 -2.002923 0.000187 -0.000020 -0.000020 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000101 0.000012 0.000013 + 2 h -2.003016 -2.003014 2.003014 -0.000009 0.000008 0.000021 + 3 h -2.003019 2.003016 -2.003016 -0.000009 0.000021 0.000008 + 4 h 2.013018 -2.003020 -2.003020 0.000186 -0.000020 -0.000020 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(-) wall time: 877.6 date: Mon Feb 2 22:28:59 2015 + atom: 4 xyz: 1(-) wall time: 97.5 date: Mon Sep 11 18:54:05 2017 NWChem DFT Module @@ -15391,19 +30230,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 873.7 - Time prior to 1st pass: 873.7 + Time after variat. SCF: 97.6 + Time prior to 1st pass: 97.6 - Total DFT energy = -30.253836168842 - One electron energy = -87.096323399560 - Coulomb energy = 40.503571403959 - Exchange-Corr. energy = -6.404853472580 - Nuclear repulsion energy = 22.743769299340 + Total DFT energy = -30.253996270291 + One electron energy = -87.056496110699 + Coulomb energy = 40.478628189640 + Exchange-Corr. energy = -6.403819577773 + Nuclear repulsion energy = 22.727691228539 - Numeric. integr. density = 16.000225428157 + Numeric. integr. density = 16.000225710263 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15412,16 +30251,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000105 -0.000015 -0.000015 - 2 h -2.002922 -2.002922 2.002922 0.000010 -0.000007 -0.000022 - 3 h -2.002923 2.002922 -2.002923 0.000010 -0.000022 -0.000007 - 4 h 1.992922 -2.002923 -2.002923 -0.000193 0.000021 0.000021 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000099 -0.000019 -0.000019 + 2 h -2.003016 -2.003014 2.003014 0.000010 -0.000006 -0.000022 + 3 h -2.003019 2.003016 -2.003016 0.000010 -0.000022 -0.000006 + 4 h 1.993018 -2.003020 -2.003020 -0.000192 0.000021 0.000021 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(+) wall time: 908.7 date: Mon Feb 2 22:29:30 2015 + atom: 4 xyz: 2(+) wall time: 99.9 date: Mon Sep 11 18:54:07 2017 NWChem DFT Module @@ -15430,19 +30269,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 904.7 - Time prior to 1st pass: 904.7 + Time after variat. SCF: 100.0 + Time prior to 1st pass: 100.0 - Total DFT energy = -30.253836169377 - One electron energy = -87.096323752580 - Coulomb energy = 40.503571766415 - Exchange-Corr. energy = -6.404853482618 - Nuclear repulsion energy = 22.743769299405 + Total DFT energy = -30.253996270348 + One electron energy = -87.056496107592 + Coulomb energy = 40.478628191155 + Exchange-Corr. energy = -6.403819578386 + Nuclear repulsion energy = 22.727691224475 - Numeric. integr. density = 16.000225428185 + Numeric. integr. density = 16.000225710235 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15451,16 +30290,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000007 -0.000043 0.000004 - 2 h -2.002922 -2.002922 2.002922 -0.000007 0.000025 0.000007 - 3 h -2.002923 2.002922 -2.002923 0.000022 -0.000010 -0.000007 - 4 h 2.002922 -1.992923 -2.002923 -0.000021 0.000193 0.000021 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000010 -0.000047 0.000001 + 2 h -2.003016 -2.003014 2.003014 -0.000006 0.000025 0.000006 + 3 h -2.003019 2.003016 -2.003016 0.000022 -0.000010 -0.000006 + 4 h 2.003018 -1.993020 -2.003020 -0.000021 0.000192 0.000021 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(-) wall time: 939.8 date: Mon Feb 2 22:30:01 2015 + atom: 4 xyz: 2(-) wall time: 102.4 date: Mon Sep 11 18:54:10 2017 NWChem DFT Module @@ -15469,19 +30308,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 935.6 - Time prior to 1st pass: 935.6 + Time after variat. SCF: 102.5 + Time prior to 1st pass: 102.5 - Total DFT energy = -30.253836186746 - One electron energy = -87.082975484875 - Coulomb energy = 40.496068380232 - Exchange-Corr. energy = -6.404568202640 - Nuclear repulsion energy = 22.737639120536 + Total DFT energy = -30.253997085372 + One electron energy = -87.043225464688 + Coulomb energy = 40.471199165719 + Exchange-Corr. energy = -6.403540646312 + Nuclear repulsion energy = 22.721569859908 - Numeric. integr. density = 16.000225401601 + Numeric. integr. density = 16.000225708150 - Total iterative time = 12.7s + Total iterative time = 1.8s @@ -15490,16 +30329,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000007 0.000044 -0.000004 - 2 h -2.002922 -2.002922 2.002922 0.000008 -0.000024 -0.000007 - 3 h -2.002923 2.002922 -2.002923 -0.000021 0.000009 0.000008 - 4 h 2.002922 -2.012923 -2.002923 0.000020 -0.000187 -0.000020 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000004 0.000041 -0.000006 + 2 h -2.003016 -2.003014 2.003014 0.000008 -0.000023 -0.000008 + 3 h -2.003019 2.003016 -2.003016 -0.000021 0.000009 0.000008 + 4 h 2.003018 -2.013020 -2.003020 0.000020 -0.000186 -0.000020 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(+) wall time: 961.3 date: Mon Feb 2 22:30:23 2015 + atom: 4 xyz: 3(+) wall time: 105.2 date: Mon Sep 11 18:54:13 2017 NWChem DFT Module @@ -15508,19 +30347,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 957.1 - Time prior to 1st pass: 957.1 + Time after variat. SCF: 105.3 + Time prior to 1st pass: 105.3 - Total DFT energy = -30.253836168910 - One electron energy = -87.096323653903 - Coulomb energy = 40.503571648004 - Exchange-Corr. energy = -6.404853462829 - Nuclear repulsion energy = 22.743769299818 + Total DFT energy = -30.253996270680 + One electron energy = -87.056496234431 + Coulomb energy = 40.478628335767 + Exchange-Corr. energy = -6.403819595947 + Nuclear repulsion energy = 22.727691223931 - Numeric. integr. density = 16.000225428224 + Numeric. integr. density = 16.000225710273 - Total iterative time = 22.1s + Total iterative time = 1.5s @@ -15529,16 +30368,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000007 0.000004 -0.000043 - 2 h -2.002922 -2.002922 2.002922 0.000022 -0.000007 -0.000010 - 3 h -2.002923 2.002922 -2.002923 -0.000007 0.000007 0.000024 - 4 h 2.002922 -2.002923 -1.992923 -0.000021 0.000021 0.000193 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000010 0.000001 -0.000047 + 2 h -2.003016 -2.003014 2.003014 0.000022 -0.000006 -0.000010 + 3 h -2.003019 2.003016 -2.003016 -0.000006 0.000006 0.000025 + 4 h 2.003018 -2.003020 -1.993020 -0.000021 0.000021 0.000192 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(-) wall time: 992.4 date: Mon Feb 2 22:30:54 2015 + atom: 4 xyz: 3(-) wall time: 107.6 date: Mon Sep 11 18:54:15 2017 NWChem DFT Module @@ -15547,19 +30386,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 988.1 - Time prior to 1st pass: 988.1 + Time after variat. SCF: 107.7 + Time prior to 1st pass: 107.7 - Total DFT energy = -30.253836187290 - One electron energy = -87.083005725450 - Coulomb energy = 40.496100942083 - Exchange-Corr. energy = -6.404570524043 - Nuclear repulsion energy = 22.737639120121 + Total DFT energy = -30.253997084373 + One electron energy = -87.043222733207 + Coulomb energy = 40.471196143380 + Exchange-Corr. energy = -6.403540354983 + Nuclear repulsion energy = 22.721569860437 - Numeric. integr. density = 16.000225404173 + Numeric. integr. density = 16.000225707853 - Total iterative time = 19.0s + Total iterative time = 2.1s @@ -15568,16 +30407,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000007 -0.000003 0.000044 - 2 h -2.002922 -2.002922 2.002922 -0.000021 0.000008 0.000009 - 3 h -2.002923 2.002922 -2.002923 0.000008 -0.000008 -0.000024 - 4 h 2.002922 -2.002923 -2.012923 0.000020 -0.000020 -0.000187 - 5 li 1.821909 1.821909 -1.821910 0.000000 0.000000 0.000000 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000004 -0.000007 0.000041 + 2 h -2.003016 -2.003014 2.003014 -0.000021 0.000008 0.000009 + 3 h -2.003019 2.003016 -2.003016 0.000008 -0.000008 -0.000024 + 4 h 2.003018 -2.003020 -2.013020 0.000020 -0.000020 -0.000186 + 5 li 1.823771 1.823773 -1.823774 0.000000 0.000000 0.000000 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 5 xyz: 1(+) wall time: 1020.3 date: Mon Feb 2 22:31:22 2015 + atom: 5 xyz: 1(+) wall time: 110.7 date: Mon Sep 11 18:54:18 2017 NWChem DFT Module @@ -15586,19 +30425,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1015.9 - Time prior to 1st pass: 1015.9 + Time after variat. SCF: 110.8 + Time prior to 1st pass: 110.8 - Total DFT energy = -30.253836021495 - One electron energy = -87.075992344363 - Coulomb energy = 40.493007567528 - Exchange-Corr. energy = -6.404523551536 - Nuclear repulsion energy = 22.733672306876 + Total DFT energy = -30.253996364104 + One electron energy = -87.036216678216 + Coulomb energy = 40.468107155665 + Exchange-Corr. energy = -6.403495337934 + Nuclear repulsion energy = 22.717608496381 - Numeric. integr. density = 16.000225509350 + Numeric. integr. density = 16.000225788120 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15607,16 +30446,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000031 -0.000049 0.000005 - 2 h -2.002922 -2.002922 2.002922 -0.000006 0.000006 -0.000006 - 3 h -2.002923 2.002922 -2.002923 -0.000099 -0.000007 0.000007 - 4 h 2.002922 -2.002923 -2.002923 -0.000044 0.000016 -0.000004 - 5 li 1.831909 1.821909 -1.821910 0.000238 0.000030 -0.000031 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000034 -0.000051 0.000003 + 2 h -2.003016 -2.003014 2.003014 -0.000006 0.000007 -0.000007 + 3 h -2.003019 2.003016 -2.003016 -0.000097 -0.000008 0.000008 + 4 h 2.003018 -2.003020 -2.003020 -0.000045 0.000016 -0.000003 + 5 li 1.833771 1.823773 -1.823774 0.000240 0.000033 -0.000033 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 5 xyz: 1(-) wall time: 1052.3 date: Mon Feb 2 22:31:54 2015 + atom: 5 xyz: 1(-) wall time: 113.2 date: Mon Sep 11 18:54:21 2017 NWChem DFT Module @@ -15625,19 +30464,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1047.8 - Time prior to 1st pass: 1047.8 + Time after variat. SCF: 113.3 + Time prior to 1st pass: 113.3 - Total DFT energy = -30.253835824329 - One electron energy = -87.103439179024 - Coulomb energy = 40.506778509805 - Exchange-Corr. energy = -6.404911268164 - Nuclear repulsion energy = 22.747736113054 + Total DFT energy = -30.253997807486 + One electron energy = -87.063540786258 + Coulomb energy = 40.481763387970 + Exchange-Corr. energy = -6.403872997246 + Nuclear repulsion energy = 22.731652588048 - Numeric. integr. density = 16.000225294261 + Numeric. integr. density = 16.000225596195 - Total iterative time = 12.8s + Total iterative time = 1.8s @@ -15646,16 +30485,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000032 0.000050 -0.000005 - 2 h -2.002922 -2.002922 2.002922 0.000006 -0.000006 0.000006 - 3 h -2.002923 2.002922 -2.002923 0.000104 0.000007 -0.000007 - 4 h 2.002922 -2.002923 -2.002923 0.000044 -0.000016 0.000004 - 5 li 1.811909 1.821909 -1.821910 -0.000244 -0.000031 0.000031 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000029 0.000046 -0.000009 + 2 h -2.003016 -2.003014 2.003014 0.000007 -0.000005 0.000005 + 3 h -2.003019 2.003016 -2.003016 0.000103 0.000007 -0.000006 + 4 h 2.003018 -2.003020 -2.003020 0.000043 -0.000015 0.000004 + 5 li 1.813771 1.823773 -1.823774 -0.000240 -0.000027 0.000027 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 5 xyz: 2(+) wall time: 1075.1 date: Mon Feb 2 22:32:17 2015 + atom: 5 xyz: 2(+) wall time: 116.1 date: Mon Sep 11 18:54:23 2017 NWChem DFT Module @@ -15664,19 +30503,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1070.3 - Time prior to 1st pass: 1070.3 + Time after variat. SCF: 116.2 + Time prior to 1st pass: 116.2 - Total DFT energy = -30.253836021702 - One electron energy = -87.075993827969 - Coulomb energy = 40.493009247068 - Exchange-Corr. energy = -6.404523748117 - Nuclear repulsion energy = 22.733672307317 + Total DFT energy = -30.253996363427 + One electron energy = -87.036216661112 + Coulomb energy = 40.468107136300 + Exchange-Corr. energy = -6.403495335337 + Nuclear repulsion energy = 22.717608496723 - Numeric. integr. density = 16.000225509448 + Numeric. integr. density = 16.000225788103 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15685,16 +30524,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000049 -0.000031 0.000006 - 2 h -2.002922 -2.002922 2.002922 0.000006 -0.000006 -0.000006 - 3 h -2.002923 2.002922 -2.002923 0.000016 -0.000044 -0.000004 - 4 h 2.002922 -2.002923 -2.002923 -0.000007 -0.000099 0.000007 - 5 li 1.821909 1.831909 -1.821910 0.000030 0.000238 -0.000030 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000051 -0.000034 0.000003 + 2 h -2.003016 -2.003014 2.003014 0.000007 -0.000006 -0.000007 + 3 h -2.003019 2.003016 -2.003016 0.000016 -0.000045 -0.000003 + 4 h 2.003018 -2.003020 -2.003020 -0.000008 -0.000097 0.000008 + 5 li 1.823771 1.833773 -1.823774 0.000033 0.000240 -0.000033 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 5 xyz: 2(-) wall time: 1107.5 date: Mon Feb 2 22:32:49 2015 + atom: 5 xyz: 2(-) wall time: 118.6 date: Mon Sep 11 18:54:26 2017 NWChem DFT Module @@ -15703,19 +30542,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1102.1 - Time prior to 1st pass: 1102.1 + Time after variat. SCF: 118.7 + Time prior to 1st pass: 118.7 - Total DFT energy = -30.253835826221 - One electron energy = -87.103345407842 - Coulomb energy = 40.506675652479 - Exchange-Corr. energy = -6.404902183471 - Nuclear repulsion energy = 22.747736112613 + Total DFT energy = -30.253997808198 + One electron energy = -87.063539937510 + Coulomb energy = 40.481762448118 + Exchange-Corr. energy = -6.403872906457 + Nuclear repulsion energy = 22.731652587651 - Numeric. integr. density = 16.000225288588 + Numeric. integr. density = 16.000225596195 - Total iterative time = 19.3s + Total iterative time = 1.8s @@ -15724,16 +30563,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000050 0.000032 -0.000005 - 2 h -2.002922 -2.002922 2.002922 -0.000006 0.000007 0.000006 - 3 h -2.002923 2.002922 -2.002923 -0.000016 0.000044 0.000004 - 4 h 2.002922 -2.002923 -2.002923 0.000007 0.000104 -0.000007 - 5 li 1.821909 1.811909 -1.821910 -0.000031 -0.000244 0.000031 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000046 0.000029 -0.000009 + 2 h -2.003016 -2.003014 2.003014 -0.000005 0.000007 0.000005 + 3 h -2.003019 2.003016 -2.003016 -0.000015 0.000043 0.000005 + 4 h 2.003018 -2.003020 -2.003020 0.000006 0.000104 -0.000006 + 5 li 1.823771 1.813773 -1.823774 -0.000027 -0.000240 0.000027 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(+) wall time: 1136.5 date: Mon Feb 2 22:33:18 2015 + atom: 5 xyz: 3(+) wall time: 121.4 date: Mon Sep 11 18:54:29 2017 NWChem DFT Module @@ -15742,19 +30581,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1131.0 - Time prior to 1st pass: 1131.0 + Time after variat. SCF: 121.5 + Time prior to 1st pass: 121.5 - Total DFT energy = -30.253835827238 - One electron energy = -87.103345583701 - Coulomb energy = 40.506675848077 - Exchange-Corr. energy = -6.404902202095 - Nuclear repulsion energy = 22.747736110481 + Total DFT energy = -30.253997808790 + One electron energy = -87.063540648858 + Coulomb energy = 40.481763231885 + Exchange-Corr. energy = -6.403872973764 + Nuclear repulsion energy = 22.731652581947 - Numeric. integr. density = 16.000225288598 + Numeric. integr. density = 16.000225596194 - Total iterative time = 19.0s + Total iterative time = 1.8s @@ -15763,16 +30602,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000005 -0.000005 0.000017 - 2 h -2.002922 -2.002922 2.002922 -0.000006 -0.000006 -0.000007 - 3 h -2.002923 2.002922 -2.002923 -0.000016 -0.000004 -0.000044 - 4 h 2.002922 -2.002923 -2.002923 -0.000004 -0.000016 -0.000044 - 5 li 1.821909 1.821909 -1.811910 -0.000031 -0.000031 0.000244 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000009 -0.000009 0.000014 + 2 h -2.003016 -2.003014 2.003014 -0.000005 -0.000005 -0.000007 + 3 h -2.003019 2.003016 -2.003016 -0.000015 -0.000004 -0.000043 + 4 h 2.003018 -2.003020 -2.003020 -0.000004 -0.000015 -0.000043 + 5 li 1.823771 1.823773 -1.813774 -0.000027 -0.000027 0.000240 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(-) wall time: 1165.2 date: Mon Feb 2 22:33:47 2015 + atom: 5 xyz: 3(-) wall time: 124.3 date: Mon Sep 11 18:54:32 2017 NWChem DFT Module @@ -15781,19 +30620,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1159.7 - Time prior to 1st pass: 1159.7 + Time after variat. SCF: 124.4 + Time prior to 1st pass: 124.4 - Total DFT energy = -30.253836019529 - One electron energy = -87.075986732322 - Coulomb energy = 40.493001135258 - Exchange-Corr. energy = -6.404522731886 - Nuclear repulsion energy = 22.733672309421 + Total DFT energy = -30.253996362862 + One electron energy = -87.036216645110 + Coulomb energy = 40.468107115556 + Exchange-Corr. energy = -6.403495335658 + Nuclear repulsion energy = 22.717608502350 - Numeric. integr. density = 16.000225509090 + Numeric. integr. density = 16.000225788128 - Total iterative time = 19.0s + Total iterative time = 1.5s @@ -15802,16 +30641,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000006 0.000006 -0.000017 - 2 h -2.002922 -2.002922 2.002922 0.000007 0.000007 0.000006 - 3 h -2.002923 2.002922 -2.002923 0.000016 0.000003 0.000044 - 4 h 2.002922 -2.002923 -2.002923 0.000003 0.000016 0.000044 - 5 li 1.821909 1.821909 -1.831910 0.000030 0.000030 -0.000238 - 6 li 1.821910 -1.821910 1.821909 0.000000 0.000000 0.000000 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000003 0.000003 -0.000019 + 2 h -2.003016 -2.003014 2.003014 0.000007 0.000007 0.000006 + 3 h -2.003019 2.003016 -2.003016 0.000016 0.000003 0.000045 + 4 h 2.003018 -2.003020 -2.003020 0.000003 0.000016 0.000045 + 5 li 1.823771 1.823773 -1.833774 0.000033 0.000033 -0.000240 + 6 li 1.823771 -1.823775 1.823775 0.000000 0.000000 0.000000 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(+) wall time: 1193.9 date: Mon Feb 2 22:34:16 2015 + atom: 6 xyz: 1(+) wall time: 126.8 date: Mon Sep 11 18:54:34 2017 NWChem DFT Module @@ -15820,19 +30659,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1188.3 - Time prior to 1st pass: 1188.3 + Time after variat. SCF: 126.9 + Time prior to 1st pass: 126.9 - Total DFT energy = -30.253836018822 - One electron energy = -87.075993857023 - Coulomb energy = 40.493009308720 - Exchange-Corr. energy = -6.404523777320 - Nuclear repulsion energy = 22.733672306801 + Total DFT energy = -30.253996364397 + One electron energy = -87.036216684925 + Coulomb energy = 40.468107163491 + Exchange-Corr. energy = -6.403495338137 + Nuclear repulsion energy = 22.717608495175 - Numeric. integr. density = 16.000225509432 + Numeric. integr. density = 16.000225788074 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15841,16 +30680,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000031 0.000005 -0.000049 - 2 h -2.002922 -2.002922 2.002922 -0.000099 0.000007 -0.000007 - 3 h -2.002923 2.002922 -2.002923 -0.000006 -0.000006 0.000006 - 4 h 2.002922 -2.002923 -2.002923 -0.000044 -0.000004 0.000016 - 5 li 1.821909 1.821909 -1.821910 0.000017 -0.000005 0.000005 - 6 li 1.831910 -1.821910 1.821909 0.000238 -0.000031 0.000031 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000034 0.000003 -0.000051 + 2 h -2.003016 -2.003014 2.003014 -0.000097 0.000008 -0.000008 + 3 h -2.003019 2.003016 -2.003016 -0.000006 -0.000007 0.000007 + 4 h 2.003018 -2.003020 -2.003020 -0.000045 -0.000003 0.000016 + 5 li 1.823771 1.823773 -1.823774 0.000019 -0.000003 0.000003 + 6 li 1.833771 -1.823775 1.823775 0.000240 -0.000033 0.000033 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(-) wall time: 1226.0 date: Mon Feb 2 22:34:48 2015 + atom: 6 xyz: 1(-) wall time: 129.4 date: Mon Sep 11 18:54:37 2017 NWChem DFT Module @@ -15859,19 +30698,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1220.3 - Time prior to 1st pass: 1220.3 + Time after variat. SCF: 129.4 + Time prior to 1st pass: 129.4 - Total DFT energy = -30.253835824503 - One electron energy = -87.103439020914 - Coulomb energy = 40.506778337546 - Exchange-Corr. energy = -6.404911254266 - Nuclear repulsion energy = 22.747736113131 + Total DFT energy = -30.253997807217 + One electron energy = -87.063539967968 + Coulomb energy = 40.481762482692 + Exchange-Corr. energy = -6.403872911233 + Nuclear repulsion energy = 22.731652589292 - Numeric. integr. density = 16.000225294274 + Numeric. integr. density = 16.000225596220 - Total iterative time = 12.7s + Total iterative time = 1.8s @@ -15880,16 +30719,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000031 -0.000005 0.000049 - 2 h -2.002922 -2.002922 2.002922 0.000104 -0.000007 0.000007 - 3 h -2.002923 2.002922 -2.002923 0.000006 0.000006 -0.000006 - 4 h 2.002922 -2.002923 -2.002923 0.000044 0.000004 -0.000016 - 5 li 1.821909 1.821909 -1.821910 -0.000017 0.000006 -0.000006 - 6 li 1.811910 -1.821910 1.821909 -0.000244 0.000030 -0.000030 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000029 -0.000009 0.000046 + 2 h -2.003016 -2.003014 2.003014 0.000103 -0.000006 0.000006 + 3 h -2.003019 2.003016 -2.003016 0.000007 0.000005 -0.000005 + 4 h 2.003018 -2.003020 -2.003020 0.000043 0.000004 -0.000015 + 5 li 1.823771 1.823773 -1.823774 -0.000014 0.000009 -0.000009 + 6 li 1.813771 -1.823775 1.823775 -0.000240 0.000027 -0.000027 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(+) wall time: 1248.6 date: Mon Feb 2 22:35:10 2015 + atom: 6 xyz: 2(+) wall time: 132.2 date: Mon Sep 11 18:54:40 2017 NWChem DFT Module @@ -15898,19 +30737,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1242.9 - Time prior to 1st pass: 1242.9 + Time after variat. SCF: 132.3 + Time prior to 1st pass: 132.3 - Total DFT energy = -30.253835824271 - One electron energy = -87.103438946297 - Coulomb energy = 40.506778263129 - Exchange-Corr. energy = -6.404911252597 - Nuclear repulsion energy = 22.747736111494 + Total DFT energy = -30.253997809284 + One electron energy = -87.063539980300 + Coulomb energy = 40.481762506615 + Exchange-Corr. energy = -6.403872917624 + Nuclear repulsion energy = 22.731652582025 - Numeric. integr. density = 16.000225294277 + Numeric. integr. density = 16.000225596240 - Total iterative time = 12.7s + Total iterative time = 1.8s @@ -15919,16 +30758,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000006 0.000017 -0.000006 - 2 h -2.002922 -2.002922 2.002922 -0.000016 -0.000044 -0.000004 - 3 h -2.002923 2.002922 -2.002923 -0.000006 -0.000006 -0.000006 - 4 h 2.002922 -2.002923 -2.002923 -0.000004 -0.000044 -0.000016 - 5 li 1.821909 1.821909 -1.821910 0.000005 -0.000031 0.000049 - 6 li 1.821910 -1.811910 1.821909 -0.000030 0.000244 -0.000030 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000009 0.000014 -0.000009 + 2 h -2.003016 -2.003014 2.003014 -0.000015 -0.000043 -0.000004 + 3 h -2.003019 2.003016 -2.003016 -0.000005 -0.000007 -0.000005 + 4 h 2.003018 -2.003020 -2.003020 -0.000004 -0.000043 -0.000015 + 5 li 1.823771 1.823773 -1.823774 0.000008 -0.000029 0.000046 + 6 li 1.823771 -1.813775 1.823775 -0.000028 0.000240 -0.000027 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(-) wall time: 1271.2 date: Mon Feb 2 22:35:33 2015 + atom: 6 xyz: 2(-) wall time: 135.0 date: Mon Sep 11 18:54:42 2017 NWChem DFT Module @@ -15937,19 +30776,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1265.4 - Time prior to 1st pass: 1265.4 + Time after variat. SCF: 135.1 + Time prior to 1st pass: 135.1 - Total DFT energy = -30.253836019036 - One electron energy = -87.075992301561 - Coulomb energy = 40.493007544029 - Exchange-Corr. energy = -6.404523569915 - Nuclear repulsion energy = 22.733672308411 + Total DFT energy = -30.253996362335 + One electron energy = -87.036216639343 + Coulomb energy = 40.468107109348 + Exchange-Corr. energy = -6.403495334588 + Nuclear repulsion energy = 22.717608502248 - Numeric. integr. density = 16.000225509333 + Numeric. integr. density = 16.000225788052 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15958,16 +30797,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000005 -0.000017 0.000005 - 2 h -2.002922 -2.002922 2.002922 0.000016 0.000044 0.000004 - 3 h -2.002923 2.002922 -2.002923 0.000006 0.000006 0.000006 - 4 h 2.002922 -2.002923 -2.002923 0.000004 0.000044 0.000016 - 5 li 1.821909 1.821909 -1.821910 -0.000005 0.000031 -0.000049 - 6 li 1.821910 -1.831910 1.821909 0.000031 -0.000238 0.000031 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000003 -0.000019 0.000003 + 2 h -2.003016 -2.003014 2.003014 0.000016 0.000045 0.000003 + 3 h -2.003019 2.003016 -2.003016 0.000007 0.000006 0.000007 + 4 h 2.003018 -2.003020 -2.003020 0.000003 0.000045 0.000016 + 5 li 1.823771 1.823773 -1.823774 -0.000003 0.000034 -0.000051 + 6 li 1.823771 -1.833775 1.823775 0.000033 -0.000240 0.000033 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(+) wall time: 1303.3 date: Mon Feb 2 22:36:05 2015 + atom: 6 xyz: 3(+) wall time: 137.6 date: Mon Sep 11 18:54:45 2017 NWChem DFT Module @@ -15976,19 +30815,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1297.4 - Time prior to 1st pass: 1297.4 + Time after variat. SCF: 137.7 + Time prior to 1st pass: 137.7 - Total DFT energy = -30.253836021135 - One electron energy = -87.075990876630 - Coulomb energy = 40.493005890683 - Exchange-Corr. energy = -6.404523343803 - Nuclear repulsion energy = 22.733672308616 + Total DFT energy = -30.253996362945 + One electron energy = -87.036216691384 + Coulomb energy = 40.468107172073 + Exchange-Corr. energy = -6.403495338660 + Nuclear repulsion energy = 22.717608495026 - Numeric. integr. density = 16.000225509277 + Numeric. integr. density = 16.000225788033 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -15997,16 +30836,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000049 0.000006 -0.000031 - 2 h -2.002922 -2.002922 2.002922 0.000016 -0.000003 -0.000044 - 3 h -2.002923 2.002922 -2.002923 0.000007 -0.000007 -0.000006 - 4 h 2.002922 -2.002923 -2.002923 -0.000007 0.000007 -0.000099 - 5 li 1.821909 1.821909 -1.821910 -0.000006 0.000049 -0.000031 - 6 li 1.821910 -1.821910 1.831909 0.000030 -0.000030 0.000238 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000051 0.000002 -0.000034 + 2 h -2.003016 -2.003014 2.003014 0.000016 -0.000003 -0.000045 + 3 h -2.003019 2.003016 -2.003016 0.000007 -0.000007 -0.000006 + 4 h 2.003018 -2.003020 -2.003020 -0.000008 0.000008 -0.000097 + 5 li 1.823771 1.823773 -1.823774 -0.000003 0.000051 -0.000034 + 6 li 1.823771 -1.823775 1.833775 0.000033 -0.000033 0.000240 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(-) wall time: 1335.4 date: Mon Feb 2 22:36:37 2015 + atom: 6 xyz: 3(-) wall time: 140.1 date: Mon Sep 11 18:54:48 2017 NWChem DFT Module @@ -16015,19 +30854,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1329.4 - Time prior to 1st pass: 1329.4 + Time after variat. SCF: 140.2 + Time prior to 1st pass: 140.2 - Total DFT energy = -30.253835827496 - One electron energy = -87.103345776500 - Coulomb energy = 40.506676051260 - Exchange-Corr. energy = -6.404902213566 - Nuclear repulsion energy = 22.747736111310 + Total DFT energy = -30.253997808689 + One electron energy = -87.063539339579 + Coulomb energy = 40.481761796802 + Exchange-Corr. energy = -6.403872855245 + Nuclear repulsion energy = 22.731652589333 - Numeric. integr. density = 16.000225288606 + Numeric. integr. density = 16.000225596242 - Total iterative time = 19.0s + Total iterative time = 1.8s @@ -16036,16 +30875,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000049 -0.000005 0.000031 - 2 h -2.002922 -2.002922 2.002922 -0.000016 0.000004 0.000044 - 3 h -2.002923 2.002922 -2.002923 -0.000006 0.000006 0.000006 - 4 h 2.002922 -2.002923 -2.002923 0.000007 -0.000007 0.000104 - 5 li 1.821909 1.821909 -1.821910 0.000005 -0.000049 0.000032 - 6 li 1.821910 -1.821910 1.811909 -0.000031 0.000031 -0.000244 - 7 li -1.821910 1.821910 1.821909 0.000000 0.000000 0.000000 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000046 -0.000009 0.000029 + 2 h -2.003016 -2.003014 2.003014 -0.000015 0.000005 0.000043 + 3 h -2.003019 2.003016 -2.003016 -0.000005 0.000005 0.000007 + 4 h 2.003018 -2.003020 -2.003020 0.000006 -0.000006 0.000103 + 5 li 1.823771 1.823773 -1.823774 0.000009 -0.000046 0.000029 + 6 li 1.823771 -1.823775 1.813775 -0.000028 0.000027 -0.000240 + 7 li -1.823776 1.823771 1.823772 0.000000 0.000000 0.000000 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(+) wall time: 1364.3 date: Mon Feb 2 22:37:06 2015 + atom: 7 xyz: 1(+) wall time: 143.0 date: Mon Sep 11 18:54:50 2017 NWChem DFT Module @@ -16054,19 +30893,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1358.3 - Time prior to 1st pass: 1358.3 + Time after variat. SCF: 143.1 + Time prior to 1st pass: 143.1 - Total DFT energy = -30.253835824164 - One electron energy = -87.103438859553 - Coulomb energy = 40.506778164629 - Exchange-Corr. energy = -6.404911241099 - Nuclear repulsion energy = 22.747736111859 + Total DFT energy = -30.253997809866 + One electron energy = -87.063539608964 + Coulomb energy = 40.481762087220 + Exchange-Corr. energy = -6.403872872431 + Nuclear repulsion energy = 22.731652584308 - Numeric. integr. density = 16.000225294281 + Numeric. integr. density = 16.000225596237 - Total iterative time = 12.7s + Total iterative time = 1.8s @@ -16075,16 +30914,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000017 -0.000006 -0.000006 - 2 h -2.002922 -2.002922 2.002922 -0.000044 -0.000016 -0.000004 - 3 h -2.002923 2.002922 -2.002923 -0.000044 -0.000004 -0.000016 - 4 h 2.002922 -2.002923 -2.002923 -0.000006 -0.000006 -0.000006 - 5 li 1.821909 1.821909 -1.821910 -0.000031 0.000006 0.000049 - 6 li 1.821910 -1.821910 1.821909 -0.000031 0.000049 0.000006 - 7 li -1.811910 1.821910 1.821909 0.000244 -0.000030 -0.000030 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000014 -0.000009 -0.000009 + 2 h -2.003016 -2.003014 2.003014 -0.000042 -0.000014 -0.000005 + 3 h -2.003019 2.003016 -2.003016 -0.000042 -0.000005 -0.000014 + 4 h 2.003018 -2.003020 -2.003020 -0.000008 -0.000005 -0.000005 + 5 li 1.823771 1.823773 -1.823774 -0.000029 0.000009 0.000046 + 6 li 1.823771 -1.823775 1.823775 -0.000029 0.000046 0.000009 + 7 li -1.813776 1.823771 1.823772 0.000240 -0.000028 -0.000027 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(-) wall time: 1386.9 date: Mon Feb 2 22:37:29 2015 + atom: 7 xyz: 1(-) wall time: 145.9 date: Mon Sep 11 18:54:53 2017 NWChem DFT Module @@ -16093,19 +30932,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1380.8 - Time prior to 1st pass: 1380.8 + Time after variat. SCF: 146.0 + Time prior to 1st pass: 146.0 - Total DFT energy = -30.253836017740 - One electron energy = -87.075893811390 - Coulomb energy = 40.492899198044 - Exchange-Corr. energy = -6.404513712441 - Nuclear repulsion energy = 22.733672308047 + Total DFT energy = -30.253996361659 + One electron energy = -87.036216685141 + Coulomb energy = 40.468107160817 + Exchange-Corr. energy = -6.403495337252 + Nuclear repulsion energy = 22.717608499917 - Numeric. integr. density = 16.000225503428 + Numeric. integr. density = 16.000225788081 - Total iterative time = 12.7s + Total iterative time = 1.5s @@ -16114,16 +30953,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000017 0.000005 0.000005 - 2 h -2.002922 -2.002922 2.002922 0.000044 0.000016 0.000004 - 3 h -2.002923 2.002922 -2.002923 0.000044 0.000004 0.000016 - 4 h 2.002922 -2.002923 -2.002923 0.000006 0.000006 0.000006 - 5 li 1.821909 1.821909 -1.821910 0.000031 -0.000006 -0.000049 - 6 li 1.821910 -1.821910 1.821909 0.000031 -0.000049 -0.000006 - 7 li -1.831910 1.821910 1.821909 -0.000238 0.000030 0.000030 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000020 0.000003 0.000003 + 2 h -2.003016 -2.003014 2.003014 0.000045 0.000016 0.000003 + 3 h -2.003019 2.003016 -2.003016 0.000045 0.000003 0.000016 + 4 h 2.003018 -2.003020 -2.003020 0.000006 0.000007 0.000007 + 5 li 1.823771 1.823773 -1.823774 0.000034 -0.000003 -0.000051 + 6 li 1.823771 -1.823775 1.823775 0.000034 -0.000051 -0.000003 + 7 li -1.833776 1.823771 1.823772 -0.000240 0.000033 0.000033 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(+) wall time: 1409.5 date: Mon Feb 2 22:37:51 2015 + atom: 7 xyz: 2(+) wall time: 148.5 date: Mon Sep 11 18:54:56 2017 NWChem DFT Module @@ -16132,19 +30971,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1403.4 - Time prior to 1st pass: 1403.4 + Time after variat. SCF: 148.6 + Time prior to 1st pass: 148.6 - Total DFT energy = -30.253836018104 - One electron energy = -87.075893834685 - Coulomb energy = 40.492899226696 - Exchange-Corr. energy = -6.404513717247 - Nuclear repulsion energy = 22.733672307132 + Total DFT energy = -30.253996364628 + One electron energy = -87.036216620621 + Coulomb energy = 40.468107095080 + Exchange-Corr. energy = -6.403495331479 + Nuclear repulsion energy = 22.717608492392 - Numeric. integr. density = 16.000225503446 + Numeric. integr. density = 16.000225788130 - Total iterative time = 12.7s + Total iterative time = 1.5s @@ -16153,16 +30992,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000006 -0.000031 -0.000049 - 2 h -2.002922 -2.002922 2.002922 0.000007 -0.000099 -0.000007 - 3 h -2.002923 2.002922 -2.002923 -0.000004 -0.000044 0.000016 - 4 h 2.002922 -2.002923 -2.002923 -0.000006 -0.000006 0.000006 - 5 li 1.821909 1.821909 -1.821910 -0.000005 0.000017 0.000005 - 6 li 1.821910 -1.821910 1.821909 0.000049 -0.000031 -0.000005 - 7 li -1.821910 1.831910 1.821909 -0.000031 0.000238 0.000030 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000003 -0.000034 -0.000051 + 2 h -2.003016 -2.003014 2.003014 0.000008 -0.000097 -0.000008 + 3 h -2.003019 2.003016 -2.003016 -0.000003 -0.000045 0.000016 + 4 h 2.003018 -2.003020 -2.003020 -0.000007 -0.000006 0.000007 + 5 li 1.823771 1.823773 -1.823774 -0.000003 0.000019 0.000003 + 6 li 1.823771 -1.823775 1.823775 0.000051 -0.000034 -0.000003 + 7 li -1.823776 1.833771 1.823772 -0.000033 0.000240 0.000033 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(-) wall time: 1432.1 date: Mon Feb 2 22:38:14 2015 + atom: 7 xyz: 2(-) wall time: 151.0 date: Mon Sep 11 18:54:58 2017 NWChem DFT Module @@ -16171,19 +31010,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1426.0 - Time prior to 1st pass: 1426.0 + Time after variat. SCF: 151.1 + Time prior to 1st pass: 151.1 - Total DFT energy = -30.253835825212 - One electron energy = -87.103345097388 - Coulomb energy = 40.506675313621 - Exchange-Corr. energy = -6.404902154244 - Nuclear repulsion energy = 22.747736112800 + Total DFT energy = -30.253997806931 + One electron energy = -87.063540778179 + Coulomb energy = 40.481763374379 + Exchange-Corr. energy = -6.403872995199 + Nuclear repulsion energy = 22.731652592067 - Numeric. integr. density = 16.000225288592 + Numeric. integr. density = 16.000225596184 - Total iterative time = 19.0s + Total iterative time = 1.8s @@ -16192,16 +31031,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000006 0.000031 0.000049 - 2 h -2.002922 -2.002922 2.002922 -0.000007 0.000104 0.000007 - 3 h -2.002923 2.002922 -2.002923 0.000004 0.000044 -0.000016 - 4 h 2.002922 -2.002923 -2.002923 0.000006 0.000006 -0.000006 - 5 li 1.821909 1.821909 -1.821910 0.000006 -0.000017 -0.000006 - 6 li 1.821910 -1.821910 1.821909 -0.000049 0.000031 0.000006 - 7 li -1.821910 1.811910 1.821909 0.000030 -0.000244 -0.000030 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000009 0.000029 0.000046 + 2 h -2.003016 -2.003014 2.003014 -0.000006 0.000103 0.000006 + 3 h -2.003019 2.003016 -2.003016 0.000004 0.000043 -0.000015 + 4 h 2.003018 -2.003020 -2.003020 0.000005 0.000007 -0.000005 + 5 li 1.823771 1.823773 -1.823774 0.000008 -0.000014 -0.000009 + 6 li 1.823771 -1.823775 1.823775 -0.000046 0.000029 0.000008 + 7 li -1.823776 1.813771 1.823772 0.000027 -0.000240 -0.000028 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 7 xyz: 3(+) wall time: 1461.1 date: Mon Feb 2 22:38:43 2015 + atom: 7 xyz: 3(+) wall time: 153.8 date: Mon Sep 11 18:55:01 2017 NWChem DFT Module @@ -16210,19 +31049,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1454.8 - Time prior to 1st pass: 1454.8 + Time after variat. SCF: 153.9 + Time prior to 1st pass: 153.9 - Total DFT energy = -30.253836021135 - One electron energy = -87.075990500664 - Coulomb energy = 40.493005467754 - Exchange-Corr. energy = -6.404523296770 - Nuclear repulsion energy = 22.733672308545 + Total DFT energy = -30.253996364021 + One electron energy = -87.036216674382 + Coulomb energy = 40.468107154616 + Exchange-Corr. energy = -6.403495337264 + Nuclear repulsion energy = 22.717608493009 - Numeric. integr. density = 16.000225509260 + Numeric. integr. density = 16.000225788124 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -16231,16 +31070,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000006 -0.000049 -0.000031 - 2 h -2.002922 -2.002922 2.002922 -0.000003 0.000016 -0.000044 - 3 h -2.002923 2.002922 -2.002923 0.000007 -0.000007 -0.000099 - 4 h 2.002922 -2.002923 -2.002923 -0.000006 0.000006 -0.000006 - 5 li 1.821909 1.821909 -1.821910 0.000049 -0.000006 -0.000031 - 6 li 1.821910 -1.821910 1.821909 -0.000006 0.000006 0.000017 - 7 li -1.821910 1.821910 1.831909 -0.000030 0.000030 0.000238 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 0.000003 -0.000051 -0.000034 + 2 h -2.003016 -2.003014 2.003014 -0.000002 0.000016 -0.000045 + 3 h -2.003019 2.003016 -2.003016 0.000008 -0.000008 -0.000097 + 4 h 2.003018 -2.003020 -2.003020 -0.000007 0.000007 -0.000006 + 5 li 1.823771 1.823773 -1.823774 0.000051 -0.000003 -0.000034 + 6 li 1.823771 -1.823775 1.823775 -0.000003 0.000003 0.000019 + 7 li -1.823776 1.823771 1.833772 -0.000033 0.000033 0.000240 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 7 xyz: 3(-) wall time: 1493.2 date: Mon Feb 2 22:39:15 2015 + atom: 7 xyz: 3(-) wall time: 156.4 date: Mon Sep 11 18:55:04 2017 NWChem DFT Module @@ -16249,19 +31088,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1486.8 - Time prior to 1st pass: 1486.8 + Time after variat. SCF: 156.5 + Time prior to 1st pass: 156.5 - Total DFT energy = -30.253835826793 - One electron energy = -87.103319983872 - Coulomb energy = 40.506647501803 - Exchange-Corr. energy = -6.404899456104 - Nuclear repulsion energy = 22.747736111380 + Total DFT energy = -30.253997807551 + One electron energy = -87.063540427429 + Coulomb energy = 40.481762995474 + Exchange-Corr. energy = -6.403872967001 + Nuclear repulsion energy = 22.731652591405 - Numeric. integr. density = 16.000225286885 + Numeric. integr. density = 16.000225596159 - Total iterative time = 15.9s + Total iterative time = 1.8s @@ -16270,16 +31109,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000005 0.000049 0.000032 - 2 h -2.002922 -2.002922 2.002922 0.000004 -0.000016 0.000044 - 3 h -2.002923 2.002922 -2.002923 -0.000007 0.000007 0.000104 - 4 h 2.002922 -2.002923 -2.002923 0.000006 -0.000006 0.000006 - 5 li 1.821909 1.821909 -1.821910 -0.000049 0.000005 0.000032 - 6 li 1.821910 -1.821910 1.821909 0.000005 -0.000005 -0.000017 - 7 li -1.821910 1.821910 1.811909 0.000031 -0.000031 -0.000244 - 8 h 2.002923 2.002923 2.002924 0.000000 0.000000 0.000000 + 1 li -1.823775 -1.823776 -1.823776 -0.000009 0.000046 0.000029 + 2 h -2.003016 -2.003014 2.003014 0.000005 -0.000015 0.000043 + 3 h -2.003019 2.003016 -2.003016 -0.000006 0.000006 0.000103 + 4 h 2.003018 -2.003020 -2.003020 0.000005 -0.000005 0.000007 + 5 li 1.823771 1.823773 -1.823774 -0.000046 0.000008 0.000029 + 6 li 1.823771 -1.823775 1.823775 0.000008 -0.000009 -0.000014 + 7 li -1.823776 1.823771 1.813772 0.000028 -0.000028 -0.000240 + 8 h 2.003027 2.003025 2.003024 0.000000 0.000000 0.000000 - atom: 8 xyz: 1(+) wall time: 1518.9 date: Mon Feb 2 22:39:41 2015 + atom: 8 xyz: 1(+) wall time: 159.2 date: Mon Sep 11 18:55:07 2017 NWChem DFT Module @@ -16288,19 +31127,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1512.6 - Time prior to 1st pass: 1512.6 + Time after variat. SCF: 159.3 + Time prior to 1st pass: 159.3 - Total DFT energy = -30.253836186074 - One electron energy = -87.082975336603 - Coulomb energy = 40.496068218078 - Exchange-Corr. energy = -6.404568189406 - Nuclear repulsion energy = 22.737639121857 + Total DFT energy = -30.253997082625 + One electron energy = -87.043222549074 + Coulomb energy = 40.471195940696 + Exchange-Corr. energy = -6.403540335799 + Nuclear repulsion energy = 22.721569861551 - Numeric. integr. density = 16.000225401587 + Numeric. integr. density = 16.000225707783 - Total iterative time = 12.7s + Total iterative time = 2.1s @@ -16309,16 +31148,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000006 0.000006 0.000006 - 2 h -2.002922 -2.002922 2.002922 -0.000009 -0.000021 -0.000007 - 3 h -2.002923 2.002922 -2.002923 -0.000009 -0.000008 -0.000021 - 4 h 2.002922 -2.002923 -2.002923 0.000024 0.000007 0.000008 - 5 li 1.821909 1.821909 -1.821910 -0.000044 0.000004 0.000007 - 6 li 1.821910 -1.821910 1.821909 -0.000044 0.000007 0.000004 - 7 li -1.821910 1.821910 1.821909 -0.000099 -0.000016 -0.000016 - 8 h 2.012923 2.002923 2.002924 0.000187 0.000020 0.000020 + 1 li -1.823775 -1.823776 -1.823776 -0.000010 0.000003 0.000004 + 2 h -2.003016 -2.003014 2.003014 -0.000009 -0.000021 -0.000008 + 3 h -2.003019 2.003016 -2.003016 -0.000009 -0.000008 -0.000021 + 4 h 2.003018 -2.003020 -2.003020 0.000024 0.000008 0.000008 + 5 li 1.823771 1.823773 -1.823774 -0.000041 0.000007 0.000004 + 6 li 1.823771 -1.823775 1.823775 -0.000041 0.000004 0.000007 + 7 li -1.823776 1.823771 1.823772 -0.000101 -0.000013 -0.000013 + 8 h 2.013027 2.003025 2.003024 0.000187 0.000020 0.000020 - atom: 8 xyz: 1(-) wall time: 1541.5 date: Mon Feb 2 22:40:03 2015 + atom: 8 xyz: 1(-) wall time: 162.4 date: Mon Sep 11 18:55:10 2017 NWChem DFT Module @@ -16327,19 +31166,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1535.1 - Time prior to 1st pass: 1535.1 + Time after variat. SCF: 162.5 + Time prior to 1st pass: 162.5 - Total DFT energy = -30.253836169200 - One electron energy = -87.096326685944 - Coulomb energy = 40.503575154358 - Exchange-Corr. energy = -6.404853935698 - Nuclear repulsion energy = 22.743769298085 + Total DFT energy = -30.253996270472 + One electron energy = -87.056496074107 + Coulomb energy = 40.478628153104 + Exchange-Corr. energy = -6.403819572277 + Nuclear repulsion energy = 22.727691222809 - Numeric. integr. density = 16.000225428310 + Numeric. integr. density = 16.000225710353 - Total iterative time = 19.0s + Total iterative time = 1.5s @@ -16348,16 +31187,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000007 -0.000006 -0.000006 - 2 h -2.002922 -2.002922 2.002922 0.000010 0.000022 0.000007 - 3 h -2.002923 2.002922 -2.002923 0.000010 0.000007 0.000022 - 4 h 2.002922 -2.002923 -2.002923 -0.000024 -0.000007 -0.000007 - 5 li 1.821909 1.821909 -1.821910 0.000043 -0.000004 -0.000007 - 6 li 1.821910 -1.821910 1.821909 0.000043 -0.000007 -0.000004 - 7 li -1.821910 1.821910 1.821909 0.000105 0.000015 0.000015 - 8 h 1.992923 2.002923 2.002924 -0.000193 -0.000021 -0.000021 + 1 li -1.823775 -1.823776 -1.823776 0.000004 -0.000009 -0.000009 + 2 h -2.003016 -2.003014 2.003014 0.000010 0.000022 0.000006 + 3 h -2.003019 2.003016 -2.003016 0.000010 0.000006 0.000022 + 4 h 2.003018 -2.003020 -2.003020 -0.000025 -0.000007 -0.000007 + 5 li 1.823771 1.823773 -1.823774 0.000047 -0.000001 -0.000010 + 6 li 1.823771 -1.823775 1.823775 0.000047 -0.000010 -0.000001 + 7 li -1.823776 1.823771 1.823772 0.000100 0.000019 0.000019 + 8 h 1.993027 2.003025 2.003024 -0.000192 -0.000021 -0.000021 - atom: 8 xyz: 2(+) wall time: 1570.4 date: Mon Feb 2 22:40:32 2015 + atom: 8 xyz: 2(+) wall time: 164.9 date: Mon Sep 11 18:55:12 2017 NWChem DFT Module @@ -16366,19 +31205,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1563.9 - Time prior to 1st pass: 1563.9 + Time after variat. SCF: 165.0 + Time prior to 1st pass: 165.0 - Total DFT energy = -30.253836185905 - One electron energy = -87.083022900071 - Coulomb energy = 40.496119302183 - Exchange-Corr. energy = -6.404571709604 - Nuclear repulsion energy = 22.737639121587 + Total DFT energy = -30.253997312243 + One electron energy = -87.043232734614 + Coulomb energy = 40.471207287416 + Exchange-Corr. energy = -6.403541727266 + Nuclear repulsion energy = 22.721569862221 - Numeric. integr. density = 16.000225405696 + Numeric. integr. density = 16.000225708082 - Total iterative time = 15.9s + Total iterative time = 1.8s @@ -16387,16 +31226,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000006 -0.000006 0.000006 - 2 h -2.002922 -2.002922 2.002922 -0.000021 -0.000009 -0.000008 - 3 h -2.002923 2.002922 -2.002923 0.000007 0.000024 0.000008 - 4 h 2.002922 -2.002923 -2.002923 -0.000008 -0.000009 -0.000021 - 5 li 1.821909 1.821909 -1.821910 0.000004 -0.000044 0.000007 - 6 li 1.821910 -1.821910 1.821909 -0.000016 -0.000099 -0.000016 - 7 li -1.821910 1.821910 1.821909 0.000007 -0.000044 0.000004 - 8 h 2.002923 2.012923 2.002924 0.000020 0.000187 0.000020 + 1 li -1.823775 -1.823776 -1.823776 0.000003 -0.000010 0.000003 + 2 h -2.003016 -2.003014 2.003014 -0.000021 -0.000009 -0.000008 + 3 h -2.003019 2.003016 -2.003016 0.000008 0.000023 0.000008 + 4 h 2.003018 -2.003020 -2.003020 -0.000008 -0.000009 -0.000021 + 5 li 1.823771 1.823773 -1.823774 0.000006 -0.000041 0.000004 + 6 li 1.823771 -1.823775 1.823775 -0.000013 -0.000101 -0.000013 + 7 li -1.823776 1.823771 1.823772 0.000004 -0.000041 0.000006 + 8 h 2.003027 2.013025 2.003024 0.000020 0.000187 0.000020 - atom: 8 xyz: 2(-) wall time: 1596.1 date: Mon Feb 2 22:40:58 2015 + atom: 8 xyz: 2(-) wall time: 167.8 date: Mon Sep 11 18:55:15 2017 NWChem DFT Module @@ -16405,19 +31244,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1589.6 - Time prior to 1st pass: 1589.6 + Time after variat. SCF: 167.9 + Time prior to 1st pass: 167.9 - Total DFT energy = -30.253836169052 - One electron energy = -87.096327529231 - Coulomb energy = 40.503576048593 - Exchange-Corr. energy = -6.404853986767 - Nuclear repulsion energy = 22.743769298353 + Total DFT energy = -30.253996270037 + One electron energy = -87.056496065220 + Coulomb energy = 40.478628144188 + Exchange-Corr. energy = -6.403819571173 + Nuclear repulsion energy = 22.727691222168 - Numeric. integr. density = 16.000225428410 + Numeric. integr. density = 16.000225710300 - Total iterative time = 19.0s + Total iterative time = 1.5s @@ -16426,16 +31265,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000006 0.000007 -0.000006 - 2 h -2.002922 -2.002922 2.002922 0.000022 0.000010 0.000007 - 3 h -2.002923 2.002922 -2.002923 -0.000007 -0.000024 -0.000007 - 4 h 2.002922 -2.002923 -2.002923 0.000007 0.000010 0.000022 - 5 li 1.821909 1.821909 -1.821910 -0.000004 0.000043 -0.000007 - 6 li 1.821910 -1.821910 1.821909 0.000016 0.000104 0.000016 - 7 li -1.821910 1.821910 1.821909 -0.000007 0.000043 -0.000004 - 8 h 2.002923 1.992923 2.002924 -0.000020 -0.000193 -0.000020 + 1 li -1.823775 -1.823776 -1.823776 -0.000009 0.000004 -0.000009 + 2 h -2.003016 -2.003014 2.003014 0.000022 0.000010 0.000006 + 3 h -2.003019 2.003016 -2.003016 -0.000006 -0.000025 -0.000006 + 4 h 2.003018 -2.003020 -2.003020 0.000006 0.000010 0.000022 + 5 li 1.823771 1.823773 -1.823774 -0.000001 0.000047 -0.000010 + 6 li 1.823771 -1.823775 1.823775 0.000019 0.000100 0.000019 + 7 li -1.823776 1.823771 1.823772 -0.000010 0.000046 -0.000001 + 8 h 2.003027 1.993025 2.003024 -0.000021 -0.000192 -0.000021 - atom: 8 xyz: 3(+) wall time: 1625.0 date: Mon Feb 2 22:41:27 2015 + atom: 8 xyz: 3(+) wall time: 170.3 date: Mon Sep 11 18:55:18 2017 NWChem DFT Module @@ -16444,19 +31283,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1618.4 - Time prior to 1st pass: 1618.4 + Time after variat. SCF: 170.4 + Time prior to 1st pass: 170.4 - Total DFT energy = -30.253836186426 - One electron energy = -87.083011548122 - Coulomb energy = 40.496107478090 - Exchange-Corr. energy = -6.404571237078 - Nuclear repulsion energy = 22.737639120684 + Total DFT energy = -30.253997312563 + One electron energy = -87.043233064131 + Coulomb energy = 40.471207653086 + Exchange-Corr. energy = -6.403541764681 + Nuclear repulsion energy = 22.721569863163 - Numeric. integr. density = 16.000225404519 + Numeric. integr. density = 16.000225708136 - Total iterative time = 22.2s + Total iterative time = 1.8s @@ -16465,16 +31304,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 0.000006 0.000006 -0.000006 - 2 h -2.002922 -2.002922 2.002922 0.000007 0.000007 0.000024 - 3 h -2.002923 2.002922 -2.002923 -0.000021 -0.000008 -0.000009 - 4 h 2.002922 -2.002923 -2.002923 -0.000008 -0.000021 -0.000009 - 5 li 1.821909 1.821909 -1.821910 -0.000016 -0.000016 -0.000099 - 6 li 1.821910 -1.821910 1.821909 0.000004 0.000007 -0.000044 - 7 li -1.821910 1.821910 1.821909 0.000007 0.000004 -0.000044 - 8 h 2.002923 2.002923 2.012924 0.000020 0.000020 0.000187 + 1 li -1.823775 -1.823776 -1.823776 0.000003 0.000003 -0.000009 + 2 h -2.003016 -2.003014 2.003014 0.000008 0.000008 0.000023 + 3 h -2.003019 2.003016 -2.003016 -0.000021 -0.000008 -0.000009 + 4 h 2.003018 -2.003020 -2.003020 -0.000008 -0.000021 -0.000009 + 5 li 1.823771 1.823773 -1.823774 -0.000013 -0.000013 -0.000101 + 6 li 1.823771 -1.823775 1.823775 0.000006 0.000004 -0.000041 + 7 li -1.823776 1.823771 1.823772 0.000004 0.000006 -0.000041 + 8 h 2.003027 2.003025 2.013024 0.000020 0.000020 0.000186 - atom: 8 xyz: 3(-) wall time: 1657.1 date: Mon Feb 2 22:41:59 2015 + atom: 8 xyz: 3(-) wall time: 173.2 date: Mon Sep 11 18:55:21 2017 NWChem DFT Module @@ -16483,19 +31322,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1650.4 - Time prior to 1st pass: 1650.4 + Time after variat. SCF: 173.2 + Time prior to 1st pass: 173.2 - Total DFT energy = -30.253836169679 - One electron energy = -87.096324700127 - Coulomb energy = 40.503572799403 - Exchange-Corr. energy = -6.404853568213 - Nuclear repulsion energy = 22.743769299257 + Total DFT energy = -30.253996269619 + One electron energy = -87.056496079930 + Coulomb energy = 40.478628161695 + Exchange-Corr. energy = -6.403819572631 + Nuclear repulsion energy = 22.727691221248 - Numeric. integr. density = 16.000225428279 + Numeric. integr. density = 16.000225710232 - Total iterative time = 22.2s + Total iterative time = 1.5s @@ -16504,95 +31343,95 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.821910 -1.821910 -1.821910 -0.000006 -0.000006 0.000007 - 2 h -2.002922 -2.002922 2.002922 -0.000007 -0.000007 -0.000024 - 3 h -2.002923 2.002922 -2.002923 0.000022 0.000007 0.000010 - 4 h 2.002922 -2.002923 -2.002923 0.000007 0.000022 0.000010 - 5 li 1.821909 1.821909 -1.821910 0.000015 0.000015 0.000104 - 6 li 1.821910 -1.821910 1.821909 -0.000004 -0.000007 0.000043 - 7 li -1.821910 1.821910 1.821909 -0.000007 -0.000004 0.000043 - 8 h 2.002923 2.002923 1.992924 -0.000020 -0.000020 -0.000193 + 1 li -1.823775 -1.823776 -1.823776 -0.000009 -0.000009 0.000004 + 2 h -2.003016 -2.003014 2.003014 -0.000006 -0.000006 -0.000025 + 3 h -2.003019 2.003016 -2.003016 0.000022 0.000006 0.000010 + 4 h 2.003018 -2.003020 -2.003020 0.000006 0.000022 0.000010 + 5 li 1.823771 1.823773 -1.823774 0.000019 0.000019 0.000100 + 6 li 1.823771 -1.823775 1.823775 -0.000001 -0.000010 0.000047 + 7 li -1.823776 1.823771 1.823772 -0.000010 -0.000001 0.000047 + 8 h 2.003027 2.003025 1.993024 -0.000021 -0.000021 -0.000192 finite difference hessian delta = 1.000000000000000E-002 - 1 2 3 4 5 6 7 8 - 1 0.02411233 0.00305833 0.00305206 -0.00436643 0.00038581 0.00155036 -0.00436519 0.00155443 - 2 0.00305833 0.02411322 0.00305185 0.00038370 -0.00436002 0.00155025 -0.00068960 -0.01016076 - 3 0.00305206 0.00305185 0.02410198 -0.00068907 -0.00068805 -0.01015756 0.00038870 0.00155259 - 4 -0.00436643 0.00038370 -0.00068907 0.01900011 0.00202257 -0.00202656 0.00242503 0.00072775 - 5 0.00038581 -0.00436002 -0.00068805 0.00202257 0.01900969 -0.00203023 -0.00071831 -0.00095430 - 6 0.00155036 0.00155025 -0.01015756 -0.00202656 -0.00203023 0.01900592 0.00070900 0.00216201 - 7 -0.00436519 -0.00068960 0.00038870 0.00242503 -0.00071831 0.00070900 0.01901370 -0.00203377 - 8 0.00155443 -0.01016076 0.00155259 0.00072775 -0.00095430 0.00216201 -0.00203377 0.01901629 - 9 0.00037898 -0.00069676 -0.00436777 -0.00072437 0.00215553 -0.00095500 0.00202492 -0.00202651 - 10 -0.01015348 0.00156553 0.00156218 -0.00093955 0.00073450 0.00214755 -0.00094770 0.00214770 - 11 -0.00069142 -0.00436596 0.00038948 -0.00071621 0.00242227 0.00071020 0.00215588 -0.00095596 - 12 -0.00069644 0.00037685 -0.00437046 0.00214654 -0.00073673 -0.00094507 -0.00072551 0.00072575 - 13 -0.00313701 -0.00493088 0.00053311 -0.00063578 0.00063391 -0.00063691 -0.01011528 -0.00071714 - 14 -0.00492383 -0.00313798 0.00053692 0.00062000 -0.00064481 -0.00062428 0.00157982 -0.00438602 - 15 -0.00053855 -0.00053753 0.00168525 -0.00063536 -0.00063644 -0.00063092 -0.00159206 -0.00036280 - 16 -0.00312542 0.00054427 -0.00491788 -0.01012676 0.00071075 -0.00071499 -0.00063717 -0.00063156 - 17 -0.00054553 0.00167141 -0.00054502 -0.00158771 -0.00438806 -0.00036610 -0.00063392 -0.00063395 - 18 -0.00492232 0.00054595 -0.00312811 0.00158170 -0.00036694 -0.00439259 0.00063694 -0.00063639 - 19 0.00166035 -0.00055116 -0.00054856 -0.00438754 -0.00158179 -0.00037131 -0.00439061 -0.00037155 - 20 0.00055295 -0.00311813 -0.00491005 0.00071923 -0.01011333 -0.00072656 -0.00036713 -0.00439591 - 21 0.00054401 -0.00492270 -0.00312928 -0.00036749 0.00158385 -0.00439174 0.00071594 -0.00071616 - 22 -0.00064505 0.00062103 0.00061701 -0.00094598 -0.00215258 -0.00072618 -0.00094947 -0.00073054 - 23 0.00062996 -0.00064539 0.00062443 -0.00214950 -0.00094231 -0.00073512 0.00072446 0.00240936 - 24 0.00061562 0.00061464 -0.00065442 0.00072206 0.00072030 0.00241646 -0.00215329 -0.00073748 + 1 2 3 4 5 6 7 8 + 1 0.0240 0.0030 0.0030 -0.0044 0.0004 0.0016 -0.0044 0.0016 + 2 0.0030 0.0240 0.0030 0.0004 -0.0044 0.0016 -0.0007 -0.0100 + 3 0.0030 0.0030 0.0240 -0.0007 -0.0007 -0.0100 0.0004 0.0016 + 4 -0.0044 0.0004 -0.0007 0.0189 0.0020 -0.0020 0.0024 0.0007 + 5 0.0004 -0.0044 -0.0007 0.0020 0.0189 -0.0020 -0.0007 -0.0009 + 6 0.0016 0.0016 -0.0100 -0.0020 -0.0020 0.0189 0.0007 0.0021 + 7 -0.0044 -0.0007 0.0004 0.0024 -0.0007 0.0007 0.0189 -0.0020 + 8 0.0016 -0.0100 0.0016 0.0007 -0.0009 0.0021 -0.0020 0.0189 + 9 0.0004 -0.0007 -0.0044 -0.0007 0.0021 -0.0009 0.0020 -0.0020 + 10 -0.0100 0.0016 0.0016 -0.0009 0.0007 0.0021 -0.0009 0.0021 + 11 -0.0007 -0.0044 0.0004 -0.0007 0.0024 0.0007 0.0021 -0.0009 + 12 -0.0007 0.0004 -0.0044 0.0021 -0.0007 -0.0009 -0.0007 0.0007 + 13 -0.0031 -0.0049 0.0006 -0.0007 0.0006 -0.0006 -0.0100 -0.0007 + 14 -0.0049 -0.0031 0.0006 0.0006 -0.0007 -0.0006 0.0016 -0.0044 + 15 -0.0006 -0.0006 0.0017 -0.0006 -0.0006 -0.0006 -0.0016 -0.0003 + 16 -0.0031 0.0006 -0.0049 -0.0100 0.0007 -0.0007 -0.0007 -0.0006 + 17 -0.0006 0.0017 -0.0006 -0.0016 -0.0044 -0.0003 -0.0006 -0.0006 + 18 -0.0049 0.0006 -0.0031 0.0016 -0.0004 -0.0044 0.0006 -0.0006 + 19 0.0017 -0.0006 -0.0006 -0.0043 -0.0015 -0.0004 -0.0043 -0.0004 + 20 0.0006 -0.0031 -0.0049 0.0007 -0.0100 -0.0007 -0.0004 -0.0044 + 21 0.0006 -0.0049 -0.0031 -0.0004 0.0016 -0.0044 0.0007 -0.0007 + 22 -0.0007 0.0006 0.0006 -0.0009 -0.0021 -0.0007 -0.0009 -0.0007 + 23 0.0006 -0.0007 0.0006 -0.0021 -0.0009 -0.0007 0.0007 0.0024 + 24 0.0006 0.0006 -0.0007 0.0007 0.0007 0.0024 -0.0021 -0.0007 - 9 10 11 12 13 14 15 16 - 1 0.00037898 -0.01015348 -0.00069142 -0.00069644 -0.00313701 -0.00492383 -0.00053855 -0.00312542 - 2 -0.00069676 0.00156553 -0.00436596 0.00037685 -0.00493088 -0.00313798 -0.00053753 0.00054427 - 3 -0.00436777 0.00156218 0.00038948 -0.00437046 0.00053311 0.00053692 0.00168525 -0.00491788 - 4 -0.00072437 -0.00093955 -0.00071621 0.00214654 -0.00063578 0.00062000 -0.00063536 -0.01012676 - 5 0.00215553 0.00073450 0.00242227 -0.00073673 0.00063391 -0.00064481 -0.00063644 0.00071075 - 6 -0.00095500 0.00214755 0.00071020 -0.00094507 -0.00063691 -0.00062428 -0.00063092 -0.00071499 - 7 0.00202492 -0.00094770 0.00215588 -0.00072551 -0.01011528 0.00157982 -0.00159206 -0.00063717 - 8 -0.00202651 0.00214770 -0.00095596 0.00072575 -0.00071714 -0.00438602 -0.00036280 -0.00063156 - 9 0.01900112 0.00073551 -0.00072857 0.00240516 0.00071350 -0.00037444 -0.00439258 0.00062828 - 10 0.00073551 0.01900116 -0.00202454 -0.00201855 -0.00439018 -0.00070736 -0.00036289 -0.00438461 - 11 -0.00072857 -0.00202454 0.01901137 0.00202204 0.00158382 -0.01012217 -0.00159246 -0.00037138 - 12 0.00240516 -0.00201855 0.00202204 0.01899795 -0.00037142 0.00070393 -0.00439309 0.00158429 - 13 0.00071350 -0.00439018 0.00158382 -0.00037142 0.02411341 0.00305700 -0.00305478 0.00167244 - 14 -0.00037444 -0.00070736 -0.01012217 0.00070393 0.00305700 0.02411522 -0.00305126 -0.00054479 - 15 -0.00439258 -0.00036289 -0.00159246 -0.00439309 -0.00305478 -0.00305126 0.02410836 0.00054278 - 16 0.00062828 -0.00438461 -0.00037138 0.00158429 0.00167244 -0.00054479 0.00054278 0.02410854 - 17 -0.00063041 -0.00036644 -0.00439121 -0.00159180 0.00054502 -0.00312154 0.00491393 -0.00304665 - 18 -0.00062441 -0.00071330 0.00071299 -0.01011728 -0.00054676 0.00492199 -0.00312935 0.00304690 - 19 -0.00158430 -0.00062999 -0.00063912 -0.00063781 -0.00311293 0.00055400 0.00490772 -0.00312002 - 20 0.00159033 -0.00064027 -0.00062944 0.00063975 -0.00055114 0.00166633 0.00054868 0.00491392 - 21 -0.01011565 -0.00063660 0.00063731 -0.00062794 0.00492297 -0.00054474 -0.00312989 -0.00054865 - 22 -0.00215157 0.00241297 0.00071697 0.00072197 -0.00435746 0.00039424 0.00068371 -0.00435452 - 23 0.00072854 -0.00073797 -0.00094529 -0.00214824 0.00038473 -0.00436528 0.00068711 -0.00156276 - 24 -0.00094551 -0.00073917 -0.00215251 -0.00094218 -0.00154541 -0.00154695 -0.01016032 0.00039295 + 9 10 11 12 13 14 15 16 + 1 0.0004 -0.0100 -0.0007 -0.0007 -0.0031 -0.0049 -0.0006 -0.0031 + 2 -0.0007 0.0016 -0.0044 0.0004 -0.0049 -0.0031 -0.0006 0.0006 + 3 -0.0044 0.0016 0.0004 -0.0044 0.0006 0.0006 0.0017 -0.0049 + 4 -0.0007 -0.0009 -0.0007 0.0021 -0.0007 0.0006 -0.0006 -0.0100 + 5 0.0021 0.0007 0.0024 -0.0007 0.0006 -0.0007 -0.0006 0.0007 + 6 -0.0009 0.0021 0.0007 -0.0009 -0.0006 -0.0006 -0.0006 -0.0007 + 7 0.0020 -0.0009 0.0021 -0.0007 -0.0100 0.0016 -0.0016 -0.0007 + 8 -0.0020 0.0021 -0.0009 0.0007 -0.0007 -0.0044 -0.0003 -0.0006 + 9 0.0189 0.0007 -0.0007 0.0024 0.0007 -0.0004 -0.0044 0.0006 + 10 0.0007 0.0189 -0.0020 -0.0020 -0.0044 -0.0007 -0.0003 -0.0044 + 11 -0.0007 -0.0020 0.0189 0.0020 0.0016 -0.0100 -0.0016 -0.0004 + 12 0.0024 -0.0020 0.0020 0.0189 -0.0004 0.0007 -0.0044 0.0016 + 13 0.0007 -0.0044 0.0016 -0.0004 0.0240 0.0030 -0.0030 0.0017 + 14 -0.0004 -0.0007 -0.0100 0.0007 0.0030 0.0240 -0.0030 -0.0006 + 15 -0.0044 -0.0003 -0.0016 -0.0044 -0.0030 -0.0030 0.0240 0.0006 + 16 0.0006 -0.0044 -0.0004 0.0016 0.0017 -0.0006 0.0006 0.0240 + 17 -0.0006 -0.0003 -0.0044 -0.0016 0.0006 -0.0031 0.0049 -0.0030 + 18 -0.0007 -0.0007 0.0007 -0.0100 -0.0006 0.0049 -0.0031 0.0030 + 19 -0.0015 -0.0007 -0.0006 -0.0006 -0.0031 0.0006 0.0049 -0.0031 + 20 0.0016 -0.0006 -0.0006 0.0006 -0.0006 0.0017 0.0006 0.0049 + 21 -0.0100 -0.0006 0.0006 -0.0006 0.0049 -0.0006 -0.0031 -0.0006 + 22 -0.0021 0.0024 0.0007 0.0007 -0.0044 0.0004 0.0007 -0.0044 + 23 0.0007 -0.0007 -0.0009 -0.0021 0.0004 -0.0044 0.0007 -0.0016 + 24 -0.0009 -0.0007 -0.0021 -0.0009 -0.0016 -0.0016 -0.0100 0.0004 - 17 18 19 20 21 22 23 24 - 1 -0.00054553 -0.00492232 0.00166035 0.00055295 0.00054401 -0.00064505 0.00062996 0.00061562 - 2 0.00167141 0.00054595 -0.00055116 -0.00311813 -0.00492270 0.00062103 -0.00064539 0.00061464 - 3 -0.00054502 -0.00312811 -0.00054856 -0.00491005 -0.00312928 0.00061701 0.00062443 -0.00065442 - 4 -0.00158771 0.00158170 -0.00438754 0.00071923 -0.00036749 -0.00094598 -0.00214950 0.00072206 - 5 -0.00438806 -0.00036694 -0.00158179 -0.01011333 0.00158385 -0.00215258 -0.00094231 0.00072030 - 6 -0.00036610 -0.00439259 -0.00037131 -0.00072656 -0.00439174 -0.00072618 -0.00073512 0.00241646 - 7 -0.00063392 0.00063694 -0.00439061 -0.00036713 0.00071594 -0.00094947 0.00072446 -0.00215329 - 8 -0.00063395 -0.00063639 -0.00037155 -0.00439591 -0.00071616 -0.00073054 0.00240936 -0.00073748 - 9 -0.00063041 -0.00062441 -0.00158430 0.00159033 -0.01011565 -0.00215157 0.00072854 -0.00094551 - 10 -0.00036644 -0.00071330 -0.00062999 -0.00064027 -0.00063660 0.00241297 -0.00073797 -0.00073917 - 11 -0.00439121 0.00071299 -0.00063912 -0.00062944 0.00063731 0.00071697 -0.00094529 -0.00215251 - 12 -0.00159180 -0.01011728 -0.00063781 0.00063975 -0.00062794 0.00072197 -0.00214824 -0.00094218 - 13 0.00054502 -0.00054676 -0.00311293 -0.00055114 0.00492297 -0.00435746 0.00038473 -0.00154541 - 14 -0.00312154 0.00492199 0.00055400 0.00166633 -0.00054474 0.00039424 -0.00436528 -0.00154695 - 15 0.00491393 -0.00312935 0.00490772 0.00054868 -0.00312989 0.00068371 0.00068711 -0.01016032 - 16 -0.00304665 0.00304690 -0.00312002 0.00491392 -0.00054865 -0.00435452 -0.00156276 0.00039295 - 17 0.02410511 -0.00304577 0.00491317 -0.00312536 0.00054842 0.00068572 -0.01015168 0.00068535 - 18 -0.00304577 0.02411107 0.00055049 -0.00055178 0.00167406 0.00038897 -0.00156714 -0.00435876 - 19 0.00491317 0.00055049 0.02410034 -0.00304416 -0.00304321 -0.01015935 0.00068982 0.00068400 - 20 -0.00312536 -0.00055178 -0.00304416 0.02410326 0.00304369 -0.00155167 -0.00436175 0.00039406 - 21 0.00054842 0.00167406 -0.00304321 0.00304369 0.02411130 -0.00155859 0.00038195 -0.00435503 - 22 0.00068572 0.00038897 -0.01015935 -0.00155167 -0.00155859 0.01899886 0.00201904 0.00202396 - 23 -0.01015168 -0.00156714 0.00068982 -0.00436175 0.00038195 0.00201904 0.01900234 0.00202552 - 24 0.00068535 -0.00435876 0.00068400 0.00039406 -0.00435503 0.00202396 0.00202552 0.01899975 + 17 18 19 20 21 22 23 24 + 1 -0.0006 -0.0049 0.0017 0.0006 0.0006 -0.0007 0.0006 0.0006 + 2 0.0017 0.0006 -0.0006 -0.0031 -0.0049 0.0006 -0.0007 0.0006 + 3 -0.0006 -0.0031 -0.0006 -0.0049 -0.0031 0.0006 0.0006 -0.0007 + 4 -0.0016 0.0016 -0.0043 0.0007 -0.0004 -0.0009 -0.0021 0.0007 + 5 -0.0044 -0.0004 -0.0015 -0.0100 0.0016 -0.0021 -0.0009 0.0007 + 6 -0.0003 -0.0044 -0.0004 -0.0007 -0.0044 -0.0007 -0.0007 0.0024 + 7 -0.0006 0.0006 -0.0043 -0.0004 0.0007 -0.0009 0.0007 -0.0021 + 8 -0.0006 -0.0006 -0.0004 -0.0044 -0.0007 -0.0007 0.0024 -0.0007 + 9 -0.0006 -0.0007 -0.0015 0.0016 -0.0100 -0.0021 0.0007 -0.0009 + 10 -0.0003 -0.0007 -0.0007 -0.0006 -0.0006 0.0024 -0.0007 -0.0007 + 11 -0.0044 0.0007 -0.0006 -0.0006 0.0006 0.0007 -0.0009 -0.0021 + 12 -0.0016 -0.0100 -0.0006 0.0006 -0.0006 0.0007 -0.0021 -0.0009 + 13 0.0006 -0.0006 -0.0031 -0.0006 0.0049 -0.0044 0.0004 -0.0016 + 14 -0.0031 0.0049 0.0006 0.0017 -0.0006 0.0004 -0.0044 -0.0016 + 15 0.0049 -0.0031 0.0049 0.0006 -0.0031 0.0007 0.0007 -0.0100 + 16 -0.0030 0.0030 -0.0031 0.0049 -0.0006 -0.0044 -0.0016 0.0004 + 17 0.0240 -0.0030 0.0049 -0.0031 0.0006 0.0007 -0.0100 0.0007 + 18 -0.0030 0.0240 0.0006 -0.0006 0.0017 0.0004 -0.0016 -0.0044 + 19 0.0049 0.0006 0.0240 -0.0030 -0.0030 -0.0100 0.0007 0.0007 + 20 -0.0031 -0.0006 -0.0030 0.0240 0.0030 -0.0016 -0.0044 0.0004 + 21 0.0006 0.0017 -0.0030 0.0030 0.0240 -0.0016 0.0004 -0.0044 + 22 0.0007 0.0004 -0.0100 -0.0016 -0.0016 0.0189 0.0020 0.0020 + 23 -0.0100 -0.0016 0.0007 -0.0044 0.0004 0.0020 0.0189 0.0020 + 24 0.0007 -0.0044 0.0007 0.0004 -0.0044 0.0020 0.0020 0.0189 finite difference derivative dipole; delta = 1.000000000000000E-002 @@ -16600,92 +31439,91 @@ task dft frequencies numerical X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.5174 [ 2.4852] - d_dipole_x/ = 0.0718 [ 0.3449] - d_dipole_x/ = 0.0719 [ 0.3454] - d_dipole_x/ = -0.5176 [ -2.4863] - d_dipole_x/ = -0.0461 [ -0.2215] - d_dipole_x/ = 0.0461 [ 0.2215] - d_dipole_x/ = -0.5177 [ -2.4868] - d_dipole_x/ = 0.0461 [ 0.2212] - d_dipole_x/ = -0.0471 [ -0.2261] - d_dipole_x/ = -0.5193 [ -2.4945] - d_dipole_x/ = 0.0471 [ 0.2261] - d_dipole_x/ = 0.0461 [ 0.2215] - d_dipole_x/ = 0.5174 [ 2.4854] - d_dipole_x/ = 0.0708 [ 0.3398] - d_dipole_x/ = -0.0707 [ -0.3397] - d_dipole_x/ = 0.5178 [ 2.4871] - d_dipole_x/ = -0.0718 [ -0.3451] - d_dipole_x/ = 0.0706 [ 0.3392] - d_dipole_x/ = 0.5174 [ 2.4850] - d_dipole_x/ = -0.0719 [ -0.3454] - d_dipole_x/ = -0.0702 [ -0.3372] - d_dipole_x/ = -0.5195 [ -2.4954] - d_dipole_x/ = -0.0462 [ -0.2217] - d_dipole_x/ = -0.0461 [ -0.2214] + d_dipole_x/ = 0.5093 [ 2.4461] + d_dipole_x/ = 0.0534 [ 0.2565] + d_dipole_x/ = 0.0534 [ 0.2565] + d_dipole_x/ = -0.5036 [ -2.4187] + d_dipole_x/ = -0.0419 [ -0.2014] + d_dipole_x/ = 0.0420 [ 0.2019] + d_dipole_x/ = -0.5032 [ -2.4169] + d_dipole_x/ = 0.0415 [ 0.1991] + d_dipole_x/ = -0.0420 [ -0.2019] + d_dipole_x/ = -0.5026 [ -2.4139] + d_dipole_x/ = 0.0420 [ 0.2019] + d_dipole_x/ = 0.0439 [ 0.2108] + d_dipole_x/ = 0.5093 [ 2.4462] + d_dipole_x/ = 0.0534 [ 0.2565] + d_dipole_x/ = -0.0534 [ -0.2565] + d_dipole_x/ = 0.5093 [ 2.4462] + d_dipole_x/ = -0.0534 [ -0.2563] + d_dipole_x/ = 0.0534 [ 0.2564] + d_dipole_x/ = 0.5093 [ 2.4462] + d_dipole_x/ = -0.0534 [ -0.2565] + d_dipole_x/ = -0.0534 [ -0.2565] + d_dipole_x/ = -0.5026 [ -2.4139] + d_dipole_x/ = -0.0419 [ -0.2011] + d_dipole_x/ = -0.0419 [ -0.2011] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0707 [ 0.3398] - d_dipole_y/ = 0.5175 [ 2.4858] - d_dipole_y/ = 0.0719 [ 0.3454] - d_dipole_y/ = -0.0461 [ -0.2213] - d_dipole_y/ = -0.5176 [ -2.4864] - d_dipole_y/ = 0.0461 [ 0.2215] - d_dipole_y/ = 0.0461 [ 0.2214] - d_dipole_y/ = -0.5177 [ -2.4865] - d_dipole_y/ = 0.0471 [ 0.2261] - d_dipole_y/ = 0.0471 [ 0.2261] - d_dipole_y/ = -0.5193 [ -2.4945] - d_dipole_y/ = -0.0461 [ -0.2215] - d_dipole_y/ = 0.0718 [ 0.3450] - d_dipole_y/ = 0.5173 [ 2.4847] - d_dipole_y/ = -0.0707 [ -0.3397] - d_dipole_y/ = -0.0718 [ -0.3447] - d_dipole_y/ = 0.5176 [ 2.4860] - d_dipole_y/ = -0.0706 [ -0.3391] - d_dipole_y/ = -0.0730 [ -0.3505] - d_dipole_y/ = 0.5172 [ 2.4843] - d_dipole_y/ = 0.0702 [ 0.3372] - d_dipole_y/ = -0.0472 [ -0.2269] - d_dipole_y/ = -0.5177 [ -2.4868] - d_dipole_y/ = -0.0461 [ -0.2215] + d_dipole_y/ = 0.0534 [ 0.2564] + d_dipole_y/ = 0.5093 [ 2.4463] + d_dipole_y/ = 0.0534 [ 0.2565] + d_dipole_y/ = -0.0415 [ -0.1994] + d_dipole_y/ = -0.5036 [ -2.4188] + d_dipole_y/ = 0.0432 [ 0.2075] + d_dipole_y/ = 0.0419 [ 0.2015] + d_dipole_y/ = -0.5036 [ -2.4188] + d_dipole_y/ = 0.0420 [ 0.2016] + d_dipole_y/ = 0.0438 [ 0.2105] + d_dipole_y/ = -0.5032 [ -2.4168] + d_dipole_y/ = -0.0439 [ -0.2107] + d_dipole_y/ = 0.0534 [ 0.2565] + d_dipole_y/ = 0.5093 [ 2.4462] + d_dipole_y/ = -0.0534 [ -0.2564] + d_dipole_y/ = -0.0534 [ -0.2565] + d_dipole_y/ = 0.5093 [ 2.4461] + d_dipole_y/ = -0.0534 [ -0.2563] + d_dipole_y/ = -0.0534 [ -0.2564] + d_dipole_y/ = 0.5093 [ 2.4462] + d_dipole_y/ = 0.0534 [ 0.2564] + d_dipole_y/ = -0.0438 [ -0.2104] + d_dipole_y/ = -0.5036 [ -2.4188] + d_dipole_y/ = -0.0415 [ -0.1991] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0707 [ 0.3395] - d_dipole_z/ = 0.0717 [ 0.3446] - d_dipole_z/ = 0.5172 [ 2.4842] - d_dipole_z/ = 0.0461 [ 0.2214] - d_dipole_z/ = 0.0461 [ 0.2214] - d_dipole_z/ = -0.5177 [ -2.4867] - d_dipole_z/ = -0.0461 [ -0.2213] - d_dipole_z/ = 0.0461 [ 0.2212] - d_dipole_z/ = -0.5193 [ -2.4942] - d_dipole_z/ = 0.0471 [ 0.2261] - d_dipole_z/ = -0.0471 [ -0.2260] - d_dipole_z/ = -0.5177 [ -2.4868] - d_dipole_z/ = -0.0718 [ -0.3447] - d_dipole_z/ = -0.0707 [ -0.3397] - d_dipole_z/ = 0.5172 [ 2.4842] - d_dipole_z/ = 0.0718 [ 0.3451] - d_dipole_z/ = -0.0719 [ -0.3453] - d_dipole_z/ = 0.5176 [ 2.4860] - d_dipole_z/ = -0.0732 [ -0.3514] - d_dipole_z/ = 0.0721 [ 0.3464] - d_dipole_z/ = 0.5183 [ 2.4896] - d_dipole_z/ = -0.0473 [ -0.2270] - d_dipole_z/ = -0.0462 [ -0.2218] - d_dipole_z/ = -0.5177 [ -2.4866] + d_dipole_z/ = 0.0534 [ 0.2563] + d_dipole_z/ = 0.0534 [ 0.2565] + d_dipole_z/ = 0.5093 [ 2.4463] + d_dipole_z/ = 0.0419 [ 0.2011] + d_dipole_z/ = 0.0415 [ 0.1991] + d_dipole_z/ = -0.5043 [ -2.4221] + d_dipole_z/ = -0.0420 [ -0.2017] + d_dipole_z/ = 0.0420 [ 0.2015] + d_dipole_z/ = -0.5032 [ -2.4170] + d_dipole_z/ = 0.0438 [ 0.2106] + d_dipole_z/ = -0.0420 [ -0.2017] + d_dipole_z/ = -0.5026 [ -2.4141] + d_dipole_z/ = -0.0534 [ -0.2565] + d_dipole_z/ = -0.0534 [ -0.2564] + d_dipole_z/ = 0.5093 [ 2.4463] + d_dipole_z/ = 0.0534 [ 0.2564] + d_dipole_z/ = -0.0534 [ -0.2564] + d_dipole_z/ = 0.5092 [ 2.4460] + d_dipole_z/ = -0.0534 [ -0.2564] + d_dipole_z/ = 0.0534 [ 0.2565] + d_dipole_z/ = 0.5093 [ 2.4460] + d_dipole_z/ = -0.0439 [ -0.2107] + d_dipole_z/ = -0.0415 [ -0.1994] + d_dipole_z/ = -0.5036 [ -2.4188] - 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 @@ -16702,14 +31540,14 @@ task dft frequencies numerical ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 -1.8219097D+00 -1.8219097D+00 -1.8219096D+00 7.0160000D+00 - H 2 -2.0029217D+00 -2.0029218D+00 2.0029223D+00 1.0078250D+00 - H 3 -2.0029226D+00 2.0029224D+00 -2.0029229D+00 1.0078250D+00 - H 4 2.0029222D+00 -2.0029228D+00 -2.0029230D+00 1.0078250D+00 - Li 5 1.8219093D+00 1.8219092D+00 -1.8219096D+00 7.0160000D+00 - Li 6 1.8219099D+00 -1.8219104D+00 1.8219094D+00 7.0160000D+00 - Li 7 -1.8219104D+00 1.8219098D+00 1.8219094D+00 7.0160000D+00 - H 8 2.0029228D+00 2.0029231D+00 2.0029238D+00 1.0078250D+00 + Li 1 -1.8237749D+00 -1.8237762D+00 -1.8237759D+00 7.0160000D+00 + H 2 -2.0030163D+00 -2.0030143D+00 2.0030141D+00 1.0078250D+00 + H 3 -2.0030189D+00 2.0030165D+00 -2.0030161D+00 1.0078250D+00 + H 4 2.0030177D+00 -2.0030204D+00 -2.0030202D+00 1.0078250D+00 + Li 5 1.8237711D+00 1.8237732D+00 -1.8237738D+00 7.0160000D+00 + Li 6 1.8237707D+00 -1.8237751D+00 1.8237749D+00 7.0160000D+00 + Li 7 -1.8237763D+00 1.8237709D+00 1.8237723D+00 7.0160000D+00 + H 8 2.0030269D+00 2.0030253D+00 2.0030244D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -16722,56 +31560,56 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.43676D+00 - 2 4.35908D-01 3.43689D+00 - 3 4.35015D-01 4.34985D-01 3.43529D+00 - 4 -1.64206D+00 1.44295D-01 -2.59134D-01 1.88526D+01 - 5 1.45088D-01 -1.63965D+00 -2.58753D-01 2.00687D+00 1.88621D+01 - 6 5.83037D-01 5.82996D-01 -3.81990D+00 -2.01082D+00 -2.01446D+00 1.88584D+01 - 7 -1.64159D+00 -2.59336D-01 1.46177D-01 2.40620D+00 -7.12732D-01 7.03499D-01 1.88661D+01 - 8 5.84565D-01 -3.82111D+00 5.83873D-01 7.22095D-01 -9.46887D-01 2.14523D+00 -2.01798D+00 1.88686D+01 - 9 1.42521D-01 -2.62026D-01 -1.64256D+00 -7.18748D-01 2.13879D+00 -9.47588D-01 2.00920D+00 -2.01078D+00 1.88536D+01 - 10 -3.81837D+00 5.88741D-01 5.87480D-01 -9.32251D-01 7.28800D-01 2.13087D+00 -9.40343D-01 2.13102D+00 7.29803D-01 1.88536D+01 - 11 -2.60018D-01 -1.64189D+00 1.46468D-01 -7.10648D-01 2.40346D+00 7.04681D-01 2.13914D+00 -9.48538D-01 -7.22912D-01 -2.00882D+00 - 12 -2.61907D-01 1.41721D-01 -1.64358D+00 2.12988D+00 -7.31007D-01 -9.37736D-01 -7.19876D-01 7.20117D-01 2.38649D+00 -2.00288D+00 - 13 -4.47122D-01 -7.02806D-01 7.59842D-02 -2.39095D-01 2.38393D-01 -2.39521D-01 -3.80400D+00 -2.69692D-01 2.68322D-01 -1.65099D+00 - 14 -7.01800D-01 -4.47261D-01 7.65282D-02 2.33161D-01 -2.42490D-01 -2.34768D-01 5.94116D-01 -1.64943D+00 -1.40814D-01 -2.66015D-01 - 15 -7.67597D-02 -7.66147D-02 2.40202D-01 -2.38936D-01 -2.39344D-01 -2.37268D-01 -5.98718D-01 -1.36435D-01 -1.65189D+00 -1.36471D-01 - 16 -4.45470D-01 7.75751D-02 -7.00951D-01 -3.80832D+00 2.67288D-01 -2.68882D-01 -2.39619D-01 -2.37507D-01 2.36276D-01 -1.64890D+00 - 17 -7.77552D-02 2.38229D-01 -7.76819D-02 -5.97082D-01 -1.65019D+00 -1.37677D-01 -2.38394D-01 -2.38405D-01 -2.37076D-01 -1.37807D-01 - 18 -7.01586D-01 7.78153D-02 -4.45853D-01 5.94821D-01 -1.37994D-01 -1.65190D+00 2.39533D-01 -2.39325D-01 -2.34817D-01 -2.68245D-01 - 19 2.36652D-01 -7.85572D-02 -7.81869D-02 -1.65000D+00 -5.94855D-01 -1.39636D-01 -1.65115D+00 -1.39727D-01 -5.95801D-01 -2.36917D-01 - 20 7.88127D-02 -4.44432D-01 -6.99837D-01 2.70476D-01 -3.80327D+00 -2.73234D-01 -1.38064D-01 -1.65315D+00 5.98066D-01 -2.40783D-01 - 21 7.75390D-02 -7.01639D-01 -4.46020D-01 -1.38199D-01 5.95631D-01 -1.65158D+00 2.69239D-01 -2.69323D-01 -3.80414D+00 -2.39405D-01 - 22 -2.42581D-01 2.33549D-01 2.32036D-01 -9.38635D-01 -2.13586D+00 -7.20545D-01 -9.42094D-01 -7.24866D-01 -2.13486D+00 2.39423D+00 - 23 2.36906D-01 -2.42710D-01 2.34827D-01 -2.13282D+00 -9.34996D-01 -7.29411D-01 7.18832D-01 2.39066D+00 7.22888D-01 -7.32240D-01 - 24 2.31512D-01 2.31144D-01 -2.46103D-01 7.16450D-01 7.14706D-01 2.39769D+00 -2.13657D+00 -7.31750D-01 -9.38168D-01 -7.33432D-01 + 1 3.42163D+00 + 2 4.31175D-01 3.42022D+00 + 3 4.30603D-01 4.29474D-01 3.41913D+00 + 4 -1.64518D+00 1.36198D-01 -2.63980D-01 1.87713D+01 + 5 1.36232D-01 -1.64513D+00 -2.63702D-01 2.00650D+00 1.87725D+01 + 6 5.92081D-01 5.90189D-01 -3.77546D+00 -2.00662D+00 -2.00613D+00 1.87722D+01 + 7 -1.64624D+00 -2.65105D-01 1.35452D-01 2.40225D+00 -7.00870D-01 7.01078D-01 1.87729D+01 + 8 5.92926D-01 -3.77522D+00 5.92342D-01 6.99618D-01 -9.32384D-01 2.11664D+00 -2.00769D+00 1.87738D+01 + 9 1.35754D-01 -2.64269D-01 -1.64520D+00 -6.97610D-01 2.11683D+00 -9.32547D-01 2.00660D+00 -2.00740D+00 1.87723D+01 + 10 -3.77336D+00 5.92507D-01 5.92074D-01 -9.30155D-01 7.02159D-01 2.11712D+00 -9.30880D-01 2.11818D+00 7.01558D-01 1.87707D+01 + 11 -2.64837D-01 -1.64616D+00 1.35604D-01 -6.99416D-01 2.40357D+00 6.99662D-01 2.11700D+00 -9.32471D-01 -6.99348D-01 -2.00689D+00 + 12 -2.66115D-01 1.35731D-01 -1.64861D+00 2.11702D+00 -7.01442D-01 -9.30057D-01 -6.98551D-01 6.98591D-01 2.40613D+00 -2.00472D+00 + 13 -4.44057D-01 -6.92018D-01 7.98836D-02 -2.44789D-01 2.30269D-01 -2.30664D-01 -3.77224D+00 -2.74278D-01 2.73935D-01 -1.64745D+00 + 14 -6.92766D-01 -4.44905D-01 8.01306D-02 2.25619D-01 -2.48307D-01 -2.25936D-01 5.85716D-01 -1.64158D+00 -1.36638D-01 -2.68639D-01 + 15 -8.41425D-02 -8.42027D-02 2.38891D-01 -2.33259D-01 -2.33247D-01 -2.41094D-01 -5.93423D-01 -1.28823D-01 -1.64929D+00 -1.28981D-01 + 16 -4.44546D-01 8.00524D-02 -6.92447D-01 -3.77227D+00 2.71121D-01 -2.71437D-01 -2.45545D-01 -2.28174D-01 2.27345D-01 -1.64569D+00 + 17 -8.44653D-02 2.38690D-01 -8.47306D-02 -5.92447D-01 -1.64841D+00 -1.29791D-01 -2.32631D-01 -2.41838D-01 -2.32358D-01 -1.29559D-01 + 18 -6.93135D-01 7.93848D-02 -4.45389D-01 5.87568D-01 -1.34860D-01 -1.64316D+00 2.27500D-01 -2.27613D-01 -2.46114D-01 -2.70627D-01 + 19 2.38511D-01 -8.43535D-02 -8.45616D-02 -1.63363D+00 -5.78306D-01 -1.44711D-01 -1.63474D+00 -1.44344D-01 -5.79103D-01 -2.56864D-01 + 20 7.97636D-02 -4.44826D-01 -6.92819D-01 2.72932D-01 -3.77262D+00 -2.72827D-01 -1.32237D-01 -1.64617D+00 5.90285D-01 -2.30875D-01 + 21 8.00248D-02 -6.92765D-01 -4.44980D-01 -1.32200D-01 5.90006D-01 -1.64588D+00 2.73623D-01 -2.73697D-01 -3.77348D+00 -2.31201D-01 + 22 -2.50404D-01 2.35492D-01 2.35770D-01 -9.28827D-01 -2.11588D+00 -7.03434D-01 -9.28291D-01 -7.04077D-01 -2.11537D+00 2.40615D+00 + 23 2.33264D-01 -2.53574D-01 2.33656D-01 -2.11621D+00 -9.32235D-01 -6.99376D-01 6.99686D-01 2.40309D+00 7.00244D-01 -6.99692D-01 + 24 2.33553D-01 2.33340D-01 -2.53057D-01 7.01809D-01 7.02291D-01 2.40039D+00 -2.11586D+00 -7.00963D-01 -9.31339D-01 -7.01550D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 1.88638D+01 - 12 2.00634D+00 1.88504D+01 - 13 5.95619D-01 -1.39678D-01 3.43692D+00 - 14 -3.80659D+00 2.64723D-01 4.35719D-01 3.43717D+00 - 15 -5.98867D-01 -1.65209D+00 -4.35402D-01 -4.34900D-01 3.43620D+00 - 16 -1.39663D-01 5.95794D-01 2.38376D-01 -7.76497D-02 7.73628D-02 3.43622D+00 - 17 -1.65138D+00 -5.98618D-01 7.76831D-02 -4.44917D-01 7.00389D-01 -4.34243D-01 3.43573D+00 - 18 2.68132D-01 -3.80475D+00 -7.79308D-02 7.01539D-01 -4.46031D-01 4.34278D-01 -4.34118D-01 3.43658D+00 - 19 -2.40350D-01 -2.39858D-01 -4.43690D-01 7.89626D-02 6.99504D-01 -4.44701D-01 7.00280D-01 7.84627D-02 3.43505D+00 - 20 -2.36709D-01 2.40586D-01 -7.85542D-02 2.37504D-01 7.82042D-02 7.00388D-01 -4.45462D-01 -7.86457D-02 -4.33888D-01 3.43547D+00 - 21 2.39672D-01 -2.36146D-01 7.01677D-01 -7.76421D-02 -4.46108D-01 -7.81998D-02 7.81671D-02 2.38606D-01 -4.33753D-01 4.33822D-01 - 22 7.11399D-01 7.16360D-01 -1.63869D+00 1.48259D-01 2.57118D-01 -1.63758D+00 2.57876D-01 1.46278D-01 -3.82057D+00 -5.83527D-01 - 23 -9.37948D-01 -2.13156D+00 1.44683D-01 -1.64163D+00 2.58400D-01 -5.87699D-01 -3.81769D+00 -5.89347D-01 2.59418D-01 -1.64030D+00 - 24 -2.13580D+00 -9.34861D-01 -5.81173D-01 -5.81753D-01 -3.82094D+00 1.47774D-01 2.57736D-01 -1.63918D+00 2.57230D-01 1.48193D-01 + 11 1.87730D+01 + 12 2.00596D+00 1.87659D+01 + 13 5.91315D-01 -1.32408D-01 3.41967D+00 + 14 -3.77660D+00 2.68423D-01 4.30257D-01 3.42045D+00 + 15 -5.93271D-01 -1.64919D+00 -4.30443D-01 -4.30891D-01 3.42070D+00 + 16 -1.32937D-01 5.90519D-01 2.38780D-01 -8.42141D-02 8.42559D-02 3.42030D+00 + 17 -1.64879D+00 -5.92832D-01 8.01741D-02 -4.44180D-01 6.91865D-01 -4.30486D-01 3.41988D+00 + 18 2.70625D-01 -3.77357D+00 -7.92786D-02 6.93009D-01 -4.45313D-01 4.30885D-01 -4.30626D-01 3.42033D+00 + 19 -2.15134D-01 -2.15368D-01 -4.44398D-01 7.94822D-02 6.92446D-01 -4.44636D-01 6.92575D-01 7.97855D-02 3.42026D+00 + 20 -2.43536D-01 2.30826D-01 -8.35308D-02 2.39023D-01 8.35032D-02 6.92591D-01 -4.44833D-01 -8.01119D-02 -4.31031D-01 3.42032D+00 + 21 2.30838D-01 -2.43393D-01 6.92926D-01 -7.99619D-02 -4.45222D-01 -8.39385D-02 8.38142D-02 2.38864D-01 -4.30917D-01 4.31315D-01 + 22 6.98132D-01 6.98428D-01 -1.64898D+00 1.35690D-01 2.65609D-01 -1.64921D+00 2.65690D-01 1.35381D-01 -3.77322D+00 -5.92547D-01 + 23 -9.31615D-01 -2.11621D+00 1.36252D-01 -1.64503D+00 2.63738D-01 -5.91761D-01 -3.77549D+00 -5.92430D-01 2.63647D-01 -1.64523D+00 + 24 -2.11518D+00 -9.30139D-01 -5.92354D-01 -5.92591D-01 -3.77563D+00 1.35781D-01 2.63885D-01 -1.64534D+00 2.63917D-01 1.35548D-01 21 22 23 24 ----- ----- ----- ----- ----- - 21 3.43662D+00 - 22 -5.86131D-01 1.88514D+01 - 23 1.43638D-01 2.00337D+00 1.88548D+01 - 24 -1.63777D+00 2.00825D+00 2.00979D+00 1.88522D+01 + 21 3.42125D+00 + 22 -5.92979D-01 1.87693D+01 + 23 1.35985D-01 2.00593D+00 1.87726D+01 + 24 -1.64552D+00 2.00628D+00 2.00757D+00 1.87735D+01 @@ -16782,119 +31620,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - Frequency -7.78 -3.38 7.70 63.96 64.08 64.35 + Frequency -4.74 -2.83 10.15 66.47 67.08 67.37 - 1 -0.04394 -0.10210 0.13792 0.07384 0.11267 -0.11077 - 2 -0.09537 0.13376 0.06666 -0.15622 0.03600 0.06838 - 3 -0.14242 -0.05712 -0.08840 0.08269 -0.14785 0.04221 - 4 -0.04487 -0.10230 0.13749 0.01679 -0.13628 -0.12546 - 5 -0.09498 0.13335 0.06654 0.07101 -0.02173 0.17060 - 6 -0.14305 -0.05715 -0.08798 0.08833 -0.15770 0.04507 - 7 -0.04465 -0.10045 0.13686 -0.01784 0.13657 0.12679 - 8 -0.09588 0.13388 0.06694 -0.16659 0.03859 0.07306 - 9 -0.14249 -0.05663 -0.08863 -0.14947 -0.09739 -0.05292 - 10 -0.04412 -0.10204 0.13807 0.07894 0.12031 -0.11821 - 11 -0.09444 0.13227 0.06738 -0.06997 0.02181 -0.17191 - 12 -0.14137 -0.05669 -0.08790 0.15010 0.09869 0.05216 - 13 -0.04470 -0.10048 0.13702 -0.01657 0.12815 0.11899 - 14 -0.09446 0.13246 0.06746 -0.06548 0.02045 -0.16132 - 15 -0.14178 -0.05645 -0.08812 -0.08199 0.14926 -0.04290 - 16 -0.04489 -0.10213 0.13752 0.01570 -0.12773 -0.11757 - 17 -0.09450 0.13200 0.06774 0.15735 -0.03594 -0.06973 - 18 -0.14123 -0.05671 -0.08798 0.14094 0.09263 0.04890 - 19 -0.04595 -0.10091 0.13690 -0.07499 -0.11227 0.11233 - 20 -0.09488 0.13332 0.06673 0.06668 -0.02036 0.16006 - 21 -0.14234 -0.05654 -0.08853 -0.13998 -0.09132 -0.04961 - 22 -0.04580 -0.10082 0.13672 -0.07989 -0.11972 0.11969 - 23 -0.09428 0.13193 0.06768 0.16771 -0.03838 -0.07430 - 24 -0.14146 -0.05634 -0.08824 -0.08744 0.15911 -0.04570 + 1 0.02390 0.05587 0.16729 -0.02057 -0.17126 -0.01909 + 2 -0.01004 0.16753 -0.05532 0.03262 0.10047 -0.13950 + 3 -0.17494 -0.00285 0.02638 -0.01237 0.07357 0.15815 + 4 0.02345 0.05414 0.16694 0.13320 -0.02778 0.12496 + 5 -0.01002 0.16750 -0.05587 -0.14526 0.10626 0.04330 + 6 -0.17447 -0.00298 0.02655 -0.01300 0.07842 0.16786 + 7 0.02515 0.05571 0.16411 -0.13447 0.03015 -0.12600 + 8 -0.00975 0.16720 -0.05503 0.03455 0.10700 -0.14814 + 9 -0.17453 -0.00347 0.02617 0.16684 0.07762 -0.02368 + 10 0.02403 0.05581 0.16733 -0.02178 -0.18161 -0.02024 + 11 -0.01097 0.16744 -0.05286 0.14722 -0.10622 -0.04241 + 12 -0.17432 -0.00154 0.02590 -0.16805 -0.07685 0.02247 + 13 0.02524 0.05592 0.16462 -0.12677 0.02902 -0.11886 + 14 -0.01080 0.16772 -0.05241 0.13882 -0.09985 -0.03990 + 15 -0.17429 -0.00178 0.02631 0.01108 -0.07232 -0.15964 + 16 0.02343 0.05436 0.16736 0.12564 -0.02561 0.11798 + 17 -0.01111 0.16801 -0.05295 -0.03077 -0.09998 0.14071 + 18 -0.17434 -0.00159 0.02639 -0.15826 -0.07213 0.02115 + 19 0.02472 0.05398 0.16459 0.01932 0.17447 0.01819 + 20 -0.00999 0.16763 -0.05552 -0.13686 0.10058 0.04102 + 21 -0.17455 -0.00336 0.02648 0.15717 0.07360 -0.02247 + 22 0.02475 0.05402 0.16456 0.02055 0.18483 0.01931 + 23 -0.01112 0.16797 -0.05289 -0.03258 -0.10586 0.14899 + 24 -0.17421 -0.00178 0.02636 0.01181 -0.07659 -0.16896 7 8 9 10 11 12 - Frequency 300.30 300.39 324.16 324.60 324.71 413.39 + Frequency 300.67 300.70 324.17 324.32 324.40 411.39 - 1 -0.14804 -0.03990 0.14119 0.08415 0.08683 -0.10948 - 2 0.10861 -0.10848 0.13221 -0.09599 0.08834 -0.10928 - 3 0.03964 0.14816 0.17427 -0.00907 -0.06380 -0.10923 - 4 0.03931 0.01045 -0.03560 -0.01662 0.07144 -0.01483 - 5 -0.02890 0.02870 -0.03379 0.02087 0.07121 -0.01516 - 6 0.01046 0.03920 0.06189 -0.00325 -0.05322 0.01522 - 7 0.03923 0.01075 0.00012 0.05742 -0.05781 -0.01502 - 8 0.02865 -0.02874 0.03493 -0.05910 0.04439 0.01470 - 9 -0.01050 -0.03915 -0.00661 0.07674 -0.02663 -0.01509 - 10 -0.03922 -0.01056 0.04055 0.05651 0.04339 0.01521 - 11 -0.02878 0.02879 -0.00539 -0.05819 -0.05698 -0.01494 - 12 -0.01045 -0.03933 -0.01415 -0.07627 -0.02541 -0.01509 - 13 0.14826 0.04000 0.04629 0.08699 -0.15783 0.10927 - 14 -0.10855 0.10849 0.03778 -0.09341 -0.15638 0.10928 - 15 0.03934 0.14796 -0.17212 0.00882 0.07093 -0.10812 - 16 0.14806 0.03976 -0.04066 -0.09271 0.15659 0.10870 - 17 0.10831 -0.10819 -0.12743 0.10143 -0.09094 -0.10820 - 18 -0.03958 -0.14826 -0.00710 -0.18592 0.00541 0.10916 - 19 -0.14811 -0.03983 -0.13657 -0.09004 -0.08945 -0.10772 - 20 -0.10861 0.10833 -0.03118 0.09888 0.15517 0.10854 - 21 -0.03953 -0.14814 0.01089 0.18611 0.00237 0.10908 - 22 -0.03937 -0.01061 -0.07480 -0.01548 -0.02963 0.01414 - 23 0.02879 -0.02878 -0.07288 0.02213 -0.02979 0.01477 - 24 0.01039 0.03932 -0.08159 0.00394 0.00231 0.01371 + 1 0.14873 0.03944 0.09029 0.06901 0.14712 -0.10897 + 2 -0.10761 0.10974 -0.08168 0.11679 0.11949 -0.10893 + 3 -0.04023 -0.14864 -0.04225 -0.04923 0.17397 -0.10884 + 4 -0.03896 -0.00966 0.00599 0.07132 -0.03814 -0.01540 + 5 0.02858 -0.02801 0.04202 0.06134 -0.03246 -0.01513 + 6 -0.01048 -0.03937 -0.02290 -0.04639 0.06128 0.01545 + 7 -0.03924 -0.01101 0.03928 -0.06982 0.00830 -0.01529 + 8 -0.02803 0.02936 -0.04780 0.05863 0.02685 0.01550 + 9 0.01046 0.03832 0.06743 -0.04534 0.00251 -0.01510 + 10 0.03948 0.01051 0.06051 0.02880 0.04455 0.01543 + 11 0.02796 -0.02889 -0.06951 -0.03990 -0.00917 -0.01512 + 12 0.01014 0.03880 -0.07790 -0.00508 -0.02063 -0.01508 + 13 -0.14869 -0.04062 0.03788 -0.17172 0.05879 0.10884 + 14 0.10770 -0.10969 -0.13470 -0.12445 0.03069 0.10893 + 15 -0.04008 -0.14720 0.04356 0.05863 -0.17196 -0.10868 + 16 -0.14783 -0.03769 -0.04381 0.17335 -0.05451 0.10865 + 17 -0.10827 0.10797 0.08607 -0.12088 -0.11319 -0.10859 + 18 0.04020 0.14870 -0.17641 0.05125 -0.02719 0.10905 + 19 0.14778 0.03900 -0.09699 -0.07071 -0.14330 -0.10898 + 20 0.10878 -0.10794 0.13809 0.12275 -0.02532 0.10872 + 21 0.04041 0.14739 0.17827 -0.04686 0.03022 0.10878 + 22 0.03880 0.01027 -0.01507 -0.02817 -0.07473 0.01545 + 23 -0.02856 0.02859 0.02016 -0.03767 -0.06853 0.01525 + 24 -0.01067 -0.03902 0.01199 -0.00318 -0.07975 0.01541 13 14 15 16 17 18 - Frequency 577.47 577.65 577.72 737.77 737.92 765.98 + Frequency 576.23 576.31 576.37 735.67 735.72 764.87 - 1 -0.01046 -0.01091 -0.06905 0.01001 -0.01138 -0.01203 - 2 -0.05477 -0.00265 0.04486 0.00484 0.01449 -0.02153 - 3 0.06496 0.01358 0.02438 -0.01508 -0.00328 -0.04454 - 4 -0.31938 0.33341 -0.00498 0.26961 -0.30270 0.15664 - 5 -0.10525 -0.42289 -0.15412 0.12805 0.38317 0.20658 - 6 -0.42414 -0.08841 -0.15813 0.39680 0.08390 0.34632 - 7 0.31873 -0.33379 0.00461 0.26925 -0.30323 0.18599 - 8 0.35706 0.01746 -0.29192 -0.12629 -0.38199 0.19410 - 9 0.03753 0.35106 -0.29782 -0.39577 -0.08342 0.35926 - 10 0.06803 0.07131 0.45177 -0.26623 0.30128 0.13099 - 11 0.10528 0.42233 0.15309 0.12512 0.38658 0.24693 - 12 -0.03790 -0.35137 0.29698 -0.39803 -0.07961 0.36994 - 13 -0.04869 0.05108 -0.00082 -0.01026 0.01164 -0.02761 - 14 -0.01604 -0.06465 -0.02348 -0.00461 -0.01486 -0.03708 - 15 -0.06520 -0.01359 -0.02422 -0.01500 -0.00318 -0.06078 - 16 0.04897 -0.05112 0.00065 -0.01039 0.01159 -0.02116 - 17 0.05468 0.00275 -0.04476 0.00498 0.01452 -0.04423 - 18 0.00590 0.05378 -0.04553 0.01522 0.00287 -0.05358 - 19 0.01032 0.01097 0.06928 0.01031 -0.01150 -0.03731 - 20 0.01611 0.06476 0.02349 -0.00496 -0.01461 -0.02791 - 21 -0.00563 -0.05378 0.04549 0.01506 0.00320 -0.05096 - 22 -0.06748 -0.07132 -0.45137 -0.27036 0.30250 0.20889 - 23 -0.35670 -0.01752 0.29255 -0.12834 -0.38374 0.26212 - 24 0.42475 0.08889 0.15864 0.39520 0.08181 0.38453 + 1 -0.07000 0.00236 -0.00645 0.01481 -0.00314 0.03239 + 2 0.03663 0.05946 0.00679 -0.00475 0.01458 0.04384 + 3 0.03314 -0.06185 -0.00029 -0.01014 -0.01145 0.00432 + 4 -0.02790 0.24541 0.39054 0.39680 -0.08260 -0.29067 + 5 -0.19102 0.16182 -0.38860 -0.12605 0.38420 -0.34687 + 6 -0.21851 0.40708 0.00235 0.26882 0.30224 -0.10269 + 7 0.02756 -0.24527 -0.39051 0.39689 -0.08246 -0.27849 + 8 -0.24108 -0.39161 -0.04457 0.12601 -0.38403 -0.35219 + 9 -0.26917 -0.14630 0.34591 -0.26907 -0.30203 -0.09724 + 10 0.46037 -0.01563 0.04262 -0.39454 0.08299 -0.27435 + 11 0.19032 -0.16167 0.38839 -0.12832 0.38404 -0.35654 + 12 0.26857 0.14628 -0.34639 -0.27102 -0.30187 -0.11886 + 13 -0.00417 0.03755 0.05953 -0.01507 0.00306 0.03636 + 14 -0.02915 0.02473 -0.05919 0.00493 -0.01452 0.04780 + 15 -0.03323 0.06195 0.00034 -0.01011 -0.01134 0.02659 + 16 0.00431 -0.03752 -0.05952 -0.01501 0.00314 0.04525 + 17 -0.03667 -0.05962 -0.00677 -0.00471 0.01453 0.05705 + 18 -0.04106 -0.02234 0.05278 0.01032 0.01143 0.01728 + 19 0.07009 -0.00238 0.00649 0.01486 -0.00307 0.04892 + 20 0.02924 -0.02473 0.05922 0.00483 -0.01452 0.05309 + 21 0.04119 0.02240 -0.05274 0.01025 0.01139 0.01373 + 22 -0.46012 0.01558 -0.04252 -0.39642 0.08228 -0.29372 + 23 0.24113 0.39175 0.04448 0.12617 -0.38465 -0.35042 + 24 0.21846 -0.40721 -0.00209 0.26912 0.30158 -0.11321 19 20 21 22 23 24 - Frequency 766.37 766.40 770.43 770.93 771.30 869.31 + Frequency 764.93 765.00 767.86 767.99 768.09 868.49 - 1 0.03224 -0.05804 -0.00330 -0.01759 0.02368 0.00558 - 2 -0.06366 -0.00981 0.00222 0.00068 0.02864 0.00541 - 3 0.02692 0.04454 -0.01411 -0.00115 0.02364 0.00520 - 4 -0.14887 0.41603 -0.45010 -0.11302 -0.15036 -0.28721 - 5 0.38909 0.12517 -0.30078 0.39712 -0.00300 -0.28818 - 6 -0.17135 -0.27321 0.30822 0.00667 -0.37138 0.28879 - 7 -0.22647 0.35484 0.48166 0.07034 0.08814 -0.28964 - 8 0.41626 0.08409 -0.08738 -0.06238 -0.47952 0.28836 - 9 -0.19767 -0.23173 0.09513 0.46636 0.10058 -0.28688 - 10 -0.20658 0.38826 0.03151 0.33968 -0.36549 0.28555 - 11 0.39383 0.05331 0.36127 -0.32622 -0.02354 -0.28883 - 12 -0.11606 -0.24304 -0.17400 -0.44059 -0.15821 -0.28477 - 13 0.03873 -0.04813 -0.02875 -0.00227 -0.00218 -0.00551 - 14 -0.05705 -0.00007 -0.02313 0.01572 0.00263 -0.00546 - 15 0.01802 0.02356 0.02533 -0.00220 -0.01618 0.00572 - 16 0.01523 -0.06302 0.02399 0.00776 0.01138 -0.00553 - 17 -0.04910 -0.01591 -0.01105 -0.01046 -0.02476 0.00587 - 18 0.00999 0.03943 0.01320 0.02402 0.01143 -0.00589 - 19 0.02196 -0.05324 -0.00117 0.02307 -0.01495 0.00580 - 20 -0.05563 -0.02575 0.01406 -0.02596 0.00166 -0.00564 - 21 0.03486 0.02852 -0.00221 -0.02775 -0.00323 -0.00580 - 22 -0.17118 0.39029 0.00047 -0.37294 0.30586 0.28600 - 23 0.37030 0.09700 0.15094 0.13114 0.45208 0.28499 - 24 -0.14036 -0.19904 -0.38471 0.01655 0.32192 0.28679 + 1 0.00933 0.05886 -0.01645 0.01379 0.01875 0.00577 + 2 0.02446 -0.04591 0.00802 0.01538 0.02209 0.00577 + 3 -0.06740 -0.00951 -0.00416 -0.00604 0.02675 0.00582 + 4 -0.03451 -0.36276 -0.24914 -0.41334 0.09023 -0.28668 + 5 -0.13256 0.26846 0.26387 -0.39002 0.16428 -0.28707 + 6 0.45743 0.05825 0.06511 0.12882 -0.46346 0.28700 + 7 -0.01227 -0.37019 0.23444 0.42056 -0.10839 -0.28679 + 8 -0.12123 0.28677 -0.16408 -0.26956 -0.37179 0.28747 + 9 0.44580 0.03916 0.49357 0.00764 0.07177 -0.28733 + 10 -0.02893 -0.37505 0.29774 -0.24416 -0.30677 0.28740 + 11 -0.10526 0.29002 -0.22577 0.39430 -0.17219 -0.28742 + 12 0.45075 0.06782 -0.47913 -0.04175 -0.06638 -0.28714 + 13 -0.00680 0.05664 -0.01295 -0.02458 0.00704 -0.00595 + 14 0.00826 -0.04781 0.01140 -0.02301 0.01021 -0.00570 + 15 -0.06150 -0.00617 0.00235 0.01072 -0.02777 0.00594 + 16 0.01354 0.04865 0.01494 0.02362 -0.00442 -0.00589 + 17 0.00967 -0.03447 -0.01340 -0.01611 -0.02100 0.00589 + 18 -0.06288 -0.01945 0.02711 0.00388 0.00353 -0.00578 + 19 -0.00237 0.04663 0.01819 -0.01462 -0.01605 0.00529 + 20 0.02574 -0.03240 -0.01689 0.02234 -0.00902 -0.00590 + 21 -0.06579 0.00390 -0.02908 0.00099 -0.00435 -0.00588 + 22 -0.01885 -0.36014 -0.30909 0.24973 0.28924 0.28747 + 23 -0.11558 0.27330 0.20155 0.27432 0.36276 0.28716 + 24 0.44053 0.05221 -0.05292 -0.16111 0.46980 0.28679 @@ -16902,30 +31740,30 @@ task dft frequencies numerical Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -7.780 || -0.000 -0.001 -0.003 - 2 -3.376 || 0.002 -0.001 0.002 - 3 7.698 || -0.002 -0.003 -0.001 - 4 63.955 || -0.002 0.003 0.002 - 5 64.076 || -0.001 0.002 0.002 - 6 64.354 || -0.000 0.000 -0.001 - 7 300.301 || 0.002 0.003 0.001 - 8 300.387 || 0.000 0.002 -0.001 - 9 324.160 || 0.485 0.538 0.283 - 10 324.604 || -0.570 0.519 -0.007 - 11 324.706 || -0.192 -0.200 0.722 - 12 413.387 || 0.002 0.002 0.007 - 13 577.471 || 0.001 -0.001 -0.001 - 14 577.653 || 0.001 0.002 -0.005 - 15 577.720 || 0.003 0.002 0.008 - 16 737.773 || 0.000 0.003 0.010 - 17 737.922 || 0.006 -0.015 -0.009 - 18 765.977 || -1.947 -2.596 -4.183 - 19 766.372 || 2.159 -4.494 1.787 - 20 766.397 || -4.426 -1.044 2.708 - 21 770.430 || -0.009 0.033 0.075 - 22 770.931 || -0.157 -0.026 0.076 - 23 771.301 || -0.037 -0.023 -0.066 - 24 869.313 || 0.010 0.009 -0.008 + 1 -4.742 || -0.001 0.001 0.021 + 2 -2.832 || 0.008 0.021 -0.000 + 3 10.152 || 0.023 -0.004 0.004 + 4 66.470 || -0.002 0.001 -0.001 + 5 67.080 || 0.002 -0.002 -0.004 + 6 67.366 || -0.001 -0.002 0.002 + 7 300.668 || -0.000 0.002 0.003 + 8 300.698 || 0.000 -0.005 0.007 + 9 324.174 || -0.549 0.336 0.131 + 10 324.321 || -0.012 -0.256 0.604 + 11 324.395 || 0.360 0.505 0.221 + 12 411.387 || -0.002 -0.001 -0.001 + 13 576.231 || 0.004 0.007 0.013 + 14 576.307 || -0.002 0.001 0.000 + 15 576.373 || -0.004 0.007 0.001 + 16 735.673 || -0.014 0.012 0.005 + 17 735.721 || -0.001 0.007 -0.004 + 18 764.872 || -3.131 -3.893 -1.196 + 19 764.926 || 0.274 1.314 -4.966 + 20 765.002 || 4.063 -3.098 -0.603 + 21 767.860 || -0.251 0.207 -0.024 + 22 767.986 || 0.056 0.098 -0.315 + 23 768.087 || -0.300 -0.256 -0.185 + 24 868.487 || -0.006 0.004 0.001 ---------------------------------------------------------------------------- @@ -16936,30 +31774,30 @@ task dft frequencies numerical Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -7.780 || 0.000001 0.000 0.001 0.000 - 2 -3.376 || 0.000000 0.000 0.000 0.000 - 3 7.698 || 0.000001 0.000 0.001 0.000 - 4 63.955 || 0.000001 0.000 0.001 0.000 - 5 64.076 || 0.000000 0.000 0.000 0.000 - 6 64.354 || 0.000000 0.000 0.000 0.000 - 7 300.301 || 0.000001 0.000 0.001 0.000 - 8 300.387 || 0.000000 0.000 0.000 0.000 - 9 324.160 || 0.026231 0.605 25.571 1.690 - 10 324.604 || 0.025794 0.595 25.145 1.662 - 11 324.706 || 0.025896 0.597 25.245 1.669 - 12 413.387 || 0.000003 0.000 0.003 0.000 - 13 577.471 || 0.000000 0.000 0.000 0.000 - 14 577.653 || 0.000001 0.000 0.001 0.000 - 15 577.720 || 0.000003 0.000 0.003 0.000 - 16 737.773 || 0.000004 0.000 0.004 0.000 - 17 737.922 || 0.000015 0.000 0.015 0.001 - 18 765.977 || 1.214898 28.029 1184.343 78.278 - 19 766.372 || 1.215821 28.050 1185.243 78.337 - 20 766.397 || 1.214288 28.015 1183.748 78.238 - 21 770.430 || 0.000297 0.007 0.290 0.019 - 22 770.931 || 0.001347 0.031 1.313 0.087 - 23 771.301 || 0.000272 0.006 0.265 0.018 - 24 869.313 || 0.000011 0.000 0.011 0.001 + 1 -4.742 || 0.000020 0.000 0.019 0.001 + 2 -2.832 || 0.000022 0.000 0.021 0.001 + 3 10.152 || 0.000025 0.001 0.024 0.002 + 4 66.470 || 0.000000 0.000 0.000 0.000 + 5 67.080 || 0.000001 0.000 0.001 0.000 + 6 67.366 || 0.000000 0.000 0.000 0.000 + 7 300.668 || 0.000001 0.000 0.001 0.000 + 8 300.698 || 0.000003 0.000 0.003 0.000 + 9 324.174 || 0.018699 0.431 18.228 1.278 + 10 324.321 || 0.018671 0.431 18.201 1.276 + 11 324.395 || 0.018797 0.434 18.324 1.285 + 12 411.387 || 0.000000 0.000 0.000 0.000 + 13 576.231 || 0.000010 0.000 0.010 0.001 + 14 576.307 || 0.000000 0.000 0.000 0.000 + 15 576.373 || 0.000003 0.000 0.003 0.000 + 16 735.673 || 0.000016 0.000 0.015 0.001 + 17 735.721 || 0.000003 0.000 0.003 0.000 + 18 764.872 || 1.143917 26.391 1115.147 78.170 + 19 764.926 || 1.147014 26.463 1118.166 78.382 + 20 765.002 || 1.147174 26.466 1118.322 78.393 + 21 767.860 || 0.004611 0.106 4.495 0.315 + 22 767.986 || 0.004862 0.112 4.740 0.332 + 23 768.087 || 0.008242 0.190 8.035 0.563 + 24 868.487 || 0.000002 0.000 0.002 0.000 ---------------------------------------------------------------------------- @@ -16969,7 +31807,7 @@ 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:4.0846D-35 + Projected Nuclear Hessian trans-rot subspace norm:3.2604D-35 (should be close to zero!) -------------------------------------------------------- @@ -16979,90 +31817,90 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.42356D+00 - 2 4.42370D-01 3.42384D+00 - 3 4.41750D-01 4.41962D-01 3.42249D+00 - 4 -1.64209D+00 1.57988D-01 -2.74014D-01 1.87985D+01 - 5 1.57505D-01 -1.64150D+00 -2.74046D-01 2.02582D+00 1.87987D+01 - 6 6.00961D-01 6.00316D-01 -3.84478D+00 -2.03070D+00 -2.03270D+00 1.88209D+01 - 7 -1.64234D+00 -2.74674D-01 1.60585D-01 2.45153D+00 -7.46083D-01 7.38759D-01 1.88037D+01 - 8 6.01560D-01 -3.84582D+00 5.99138D-01 7.49268D-01 -9.42412D-01 2.17989D+00 -2.03562D+00 1.88337D+01 - 9 1.57071D-01 -2.75403D-01 -1.64196D+00 -7.46721D-01 2.16002D+00 -9.45608D-01 2.03194D+00 -2.03624D+00 1.88031D+01 - 10 -3.84407D+00 6.03531D-01 6.01490D-01 -9.32182D-01 7.55790D-01 2.16592D+00 -9.39730D-01 2.16754D+00 7.53518D-01 1.88154D+01 - 11 -2.76582D-01 -1.64222D+00 1.60086D-01 -7.38903D-01 2.45121D+00 7.36339D-01 2.16153D+00 -9.44443D-01 -7.48189D-01 -2.03449D+00 - 12 -2.76853D-01 1.56496D-01 -1.64363D+00 2.15296D+00 -7.57552D-01 -9.30892D-01 -7.49493D-01 7.54787D-01 2.43650D+00 -2.02547D+00 - 13 -4.47088D-01 -7.10306D-01 8.27923D-02 -2.13199D-01 2.22452D-01 -2.21694D-01 -3.83661D+00 -2.82003D-01 2.79283D-01 -1.64986D+00 - 14 -7.09630D-01 -4.47331D-01 8.28643D-02 2.17468D-01 -2.14212D-01 -2.18675D-01 6.06108D-01 -1.64772D+00 -1.56586D-01 -2.80717D-01 - 15 -8.23385D-02 -8.24322D-02 2.54460D-01 -2.23403D-01 -2.23946D-01 -2.05752D-01 -6.11102D-01 -1.46510D-01 -1.64982D+00 -1.46622D-01 - 16 -4.45585D-01 8.42751D-02 -7.08137D-01 -3.83876D+00 2.79546D-01 -2.81381D-01 -2.13494D-01 -2.22191D-01 2.20449D-01 -1.64909D+00 - 17 -8.43516D-02 2.52147D-01 -8.44327D-02 -6.10580D-01 -1.64974D+00 -1.47640D-01 -2.23036D-01 -2.05950D-01 -2.22989D-01 -1.48321D-01 - 18 -7.08729D-01 8.39831D-02 -4.46115D-01 6.07344D-01 -1.53015D-01 -1.64999D+00 2.22794D-01 -2.24075D-01 -2.09267D-01 -2.81685D-01 - 19 2.51414D-01 -8.43012D-02 -8.41122D-02 -1.64948D+00 -6.09689D-01 -1.49197D-01 -1.64976D+00 -1.49443D-01 -6.09173D-01 -2.06118D-01 - 20 8.49103D-02 -4.45125D-01 -7.07391D-01 2.81965D-01 -3.83538D+00 -2.85702D-01 -1.54658D-01 -1.65153D+00 6.08839D-01 -2.25989D-01 - 21 8.42715D-02 -7.08407D-01 -4.45945D-01 -1.53606D-01 6.09535D-01 -1.65102D+00 2.81867D-01 -2.84288D-01 -3.83486D+00 -2.26173D-01 - 22 -2.12506D-01 2.20166D-01 2.18275D-01 -9.42092D-01 -2.16697D+00 -7.38592D-01 -9.43352D-01 -7.43779D-01 -2.16441D+00 2.44703D+00 - 23 2.21200D-01 -2.14728D-01 2.19286D-01 -2.15978D+00 -9.38966D-01 -7.47109D-01 7.42235D-01 2.44863D+00 7.46142D-01 -7.52965D-01 - 24 2.18138D-01 2.17507D-01 -2.17489D-01 7.39706D-01 7.39658D-01 2.45237D+00 -2.16406D+00 -7.51380D-01 -9.38412D-01 -7.54152D-01 + 1 3.40692D+00 + 2 4.38730D-01 3.40620D+00 + 3 4.38925D-01 4.38103D-01 3.40608D+00 + 4 -1.64479D+00 1.51497D-01 -2.81687D-01 1.86953D+01 + 5 1.52726D-01 -1.64422D+00 -2.79486D-01 2.02551D+00 1.87017D+01 + 6 6.08537D-01 6.09027D-01 -3.80483D+00 -2.03681D+00 -2.03649D+00 1.87138D+01 + 7 -1.64546D+00 -2.82668D-01 1.51047D-01 2.44972D+00 -7.40064D-01 7.31467D-01 1.86993D+01 + 8 6.07991D-01 -3.80568D+00 6.09595D-01 7.28223D-01 -9.35452D-01 2.14973D+00 -2.03414D+00 1.87169D+01 + 9 1.52064D-01 -2.79935D-01 -1.64472D+00 -7.35060D-01 2.14231D+00 -9.36979D-01 2.02438D+00 -2.03769D+00 1.87049D+01 + 10 -3.80594D+00 6.08277D-01 6.08955D-01 -9.29350D-01 7.31382D-01 2.14396D+00 -9.27348D-01 2.14405D+00 7.30847D-01 1.87055D+01 + 11 -2.81757D-01 -1.64577D+00 1.50675D-01 -7.32255D-01 2.46060D+00 7.19119D-01 2.14419D+00 -9.44890D-01 -7.27761D-01 -2.04395D+00 + 12 -2.81402D-01 1.52110D-01 -1.64656D+00 2.14427D+00 -7.31721D-01 -9.40910D-01 -7.32239D-01 7.20138D-01 2.46022D+00 -2.03845D+00 + 13 -4.43914D-01 -6.98534D-01 8.72109D-02 -2.15663D-01 2.15290D-01 -2.14309D-01 -3.80452D+00 -2.84734D-01 2.85350D-01 -1.64691D+00 + 14 -6.98883D-01 -4.44287D-01 8.74937D-02 2.15019D-01 -2.16537D-01 -2.13071D-01 6.05506D-01 -1.64487D+00 -1.51221D-01 -2.82917D-01 + 15 -9.10161D-02 -9.07995D-02 2.54423D-01 -2.17112D-01 -2.16188D-01 -2.13598D-01 -6.07425D-01 -1.44435D-01 -1.64903D+00 -1.44959D-01 + 16 -4.44560D-01 8.76903D-02 -6.98961D-01 -3.80411D+00 2.84031D-01 -2.83026D-01 -2.17277D-01 -2.11343D-01 2.13145D-01 -1.64617D+00 + 17 -9.08981D-02 2.54227D-01 -9.13489D-02 -6.06813D-01 -1.64715D+00 -1.46394D-01 -2.13984D-01 -2.14640D-01 -2.16223D-01 -1.45162D-01 + 18 -6.99440D-01 8.70251D-02 -4.44085D-01 6.06149D-01 -1.51389D-01 -1.64566D+00 2.13724D-01 -2.14516D-01 -2.14364D-01 -2.85740D-01 + 19 2.53130D-01 -9.17893D-02 -9.17792D-02 -1.63991D+00 -5.98379D-01 -1.55702D-01 -1.64039D+00 -1.55756D-01 -5.98710D-01 -2.24672D-01 + 20 8.72332D-02 -4.44151D-01 -6.99300D-01 2.87270D-01 -3.80477D+00 -2.86424D-01 -1.48741D-01 -1.64657D+00 6.04500D-01 -2.16009D-01 + 21 8.74645D-02 -6.99303D-01 -4.44402D-01 -1.48989D-01 6.04568D-01 -1.64667D+00 2.88190D-01 -2.87558D-01 -3.80508D+00 -2.16217D-01 + 22 -2.16518D-01 2.19193D-01 2.19839D-01 -9.43013D-01 -2.15843D+00 -7.21204D-01 -9.40676D-01 -7.22466D-01 -2.15697D+00 2.47457D+00 + 23 2.17116D-01 -2.18156D-01 2.18549D-01 -2.14541D+00 -9.32558D-01 -7.35096D-01 7.35249D-01 2.45528D+00 7.36275D-01 -7.36998D-01 + 24 2.17534D-01 2.17925D-01 -2.17778D-01 7.37460D-01 7.38021D-01 2.45333D+00 -2.14376D+00 -7.34777D-01 -9.32490D-01 -7.36201D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 1.88043D+01 - 12 2.03211D+00 1.87929D+01 - 13 6.08580D-01 -1.54106D-01 3.42182D+00 - 14 -3.83747D+00 2.78459D-01 4.41652D-01 3.42300D+00 - 15 -6.11799D-01 -1.65068D+00 -4.41805D-01 -4.41790D-01 3.42469D+00 - 16 -1.54731D-01 6.09138D-01 2.50894D-01 -8.49125D-02 8.45925D-02 3.42163D+00 - 17 -1.65137D+00 -6.11363D-01 8.56291D-02 -4.44272D-01 7.08012D-01 -4.40590D-01 3.42356D+00 - 18 2.80906D-01 -3.83565D+00 -8.52042D-02 7.07545D-01 -4.46221D-01 4.40408D-01 -4.40258D-01 3.42203D+00 - 19 -2.24601D-01 -2.23840D-01 -4.43638D-01 8.59523D-02 7.07830D-01 -4.44717D-01 7.07927D-01 8.53465D-02 3.42330D+00 - 20 -2.10141D-01 2.25362D-01 -8.57896D-02 2.50766D-01 8.48478D-02 7.06332D-01 -4.45165D-01 -8.59948D-02 -4.40796D-01 3.42086D+00 - 21 2.24749D-01 -2.08594D-01 7.07075D-01 -8.52498D-02 -4.46274D-01 -8.56701D-02 8.54013D-02 2.50874D-01 -4.40334D-01 4.39769D-01 - 22 7.36757D-01 7.42475D-01 -1.64052D+00 1.61448D-01 2.73281D-01 -1.63947D+00 2.73204D-01 1.59129D-01 -3.84636D+00 -5.99607D-01 - 23 -9.41555D-01 -2.15851D+00 1.60231D-01 -1.64126D+00 2.73463D-01 -6.02097D-01 -3.84442D+00 -6.03738D-01 2.74558D-01 -1.64143D+00 - 24 -2.16259D+00 -9.35891D-01 -5.97026D-01 -5.98091D-01 -3.84624D+00 1.61030D-01 2.72975D-01 -1.64155D+00 2.73173D-01 1.60639D-01 + 11 1.87178D+01 + 12 2.03799D+00 1.87094D+01 + 13 6.04925D-01 -1.52257D-01 3.40637D+00 + 14 -3.80633D+00 2.83516D-01 4.38789D-01 3.40655D+00 + 15 -6.07053D-01 -1.64797D+00 -4.38169D-01 -4.38037D-01 3.40799D+00 + 16 -1.50611D-01 6.02930D-01 2.53155D-01 -8.98640D-02 9.10564D-02 3.40760D+00 + 17 -1.64838D+00 -6.05217D-01 8.83163D-02 -4.43860D-01 6.99285D-01 -4.37598D-01 3.40680D+00 + 18 2.86029D-01 -3.80436D+00 -8.67934D-02 6.99678D-01 -4.44636D-01 4.38491D-01 -4.37460D-01 3.40587D+00 + 19 -2.04564D-01 -2.04085D-01 -4.43833D-01 8.76287D-02 6.99211D-01 -4.44107D-01 6.99602D-01 8.74158D-02 3.40542D+00 + 20 -2.15209D-01 2.14374D-01 -8.95917D-02 2.53014D-01 9.02557D-02 6.99820D-01 -4.44277D-01 -8.79264D-02 -4.37919D-01 3.40660D+00 + 21 2.14091D-01 -2.15127D-01 6.99809D-01 -8.74219D-02 -4.44897D-01 -9.00585D-02 9.01527D-02 2.53191D-01 -4.37721D-01 4.38182D-01 + 22 7.16463D-01 7.18273D-01 -1.64616D+00 1.54540D-01 2.80636D-01 -1.64651D+00 2.81483D-01 1.52730D-01 -3.80520D+00 -6.07316D-01 + 23 -9.31311D-01 -2.14456D+00 1.53211D-01 -1.64457D+00 2.79815D-01 -6.08206D-01 -3.80601D+00 -6.09599D-01 2.79234D-01 -1.64514D+00 + 24 -2.14476D+00 -9.30880D-01 -6.10217D-01 -6.09746D-01 -3.80557D+00 1.51562D-01 2.80175D-01 -1.64507D+00 2.80076D-01 1.50357D-01 21 22 23 24 ----- ----- ----- ----- ----- - 21 3.42134D+00 - 22 -6.02186D-01 1.88018D+01 - 23 1.58399D-01 2.02831D+00 1.88031D+01 - 24 -1.64046D+00 2.03256D+00 2.03439D+00 1.88034D+01 + 21 3.40752D+00 + 22 -6.07652D-01 1.87079D+01 + 23 1.50654D-01 2.03805D+00 1.87060D+01 + 24 -1.64542D+00 2.03971D+00 2.03937D+00 1.87074D+01 center of mass -------------- - x = -0.00000016 y = -0.00000021 z = -0.00000008 + x = -0.00000178 y = -0.00000137 z = -0.00000048 moments of inertia (a.u.) ------------------ - 218.653467998573 0.000035827994 -0.000002688883 - 0.000035827994 218.653474419490 -0.000004925156 - -0.000002688883 -0.000004925156 218.653491894439 + 219.038076754290 -0.000048883684 -0.000074506643 + -0.000048883684 219.038030270771 -0.000036205842 + -0.000074506643 -0.000036205842 219.037999948091 Rotational Constants -------------------- - A= 0.275322 cm-1 ( 0.396119 K) - B= 0.275322 cm-1 ( 0.396118 K) - C= 0.275322 cm-1 ( 0.396118 K) + A= 0.274839 cm-1 ( 0.395423 K) + B= 0.274839 cm-1 ( 0.395423 K) + C= 0.274839 cm-1 ( 0.395423 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 15.246 kcal/mol ( 0.024296 au) - Thermal correction to Energy = 19.290 kcal/mol ( 0.030740 au) - Thermal correction to Enthalpy = 19.882 kcal/mol ( 0.031684 au) + Zero-Point correction to Energy = 15.209 kcal/mol ( 0.024236 au) + Thermal correction to Energy = 19.259 kcal/mol ( 0.030692 au) + Thermal correction to Enthalpy = 19.852 kcal/mol ( 0.031636 au) - Total Entropy = 71.343 cal/mol-K + Total Entropy = 71.383 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - - Rotational = 23.851 cal/mol-K (symmetry # = 1) - - Vibrational = 11.178 cal/mol-K + - Rotational = 23.857 cal/mol-K (symmetry # = 1) + - Vibrational = 11.212 cal/mol-K - Cv (constant volume heat capacity) = 25.155 cal/mol-K + Cv (constant volume heat capacity) = 25.204 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 19.197 cal/mol-K + - Vibrational = 19.246 cal/mol-K @@ -17073,119 +31911,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.02958 0.02503 0.03749 -0.22531 0.06244 -0.06283 - 2 0.00135 -0.21897 0.03691 0.00688 -0.09174 0.06118 - 3 -0.06954 0.01193 -0.21901 0.04494 -0.00272 -0.08092 - 4 0.03077 0.03176 -0.01453 -0.08500 -0.06158 -0.23381 - 5 -0.20393 -0.15456 -0.01829 0.03182 0.02960 0.01241 - 6 -0.07920 0.01529 -0.22409 0.05276 -0.00285 -0.09132 - 7 -0.11441 -0.01921 0.03717 -0.19626 -0.07439 0.09464 - 8 0.00391 -0.22420 0.03939 0.00748 -0.10457 0.07091 - 9 0.12864 -0.05435 -0.16641 0.02841 -0.13702 -0.03282 - 10 0.03667 0.02690 0.04010 -0.23372 0.07539 -0.06216 - 11 0.15499 -0.17809 0.04231 -0.02998 0.04522 -0.08590 - 12 -0.07330 0.01043 -0.16946 -0.09597 0.13413 0.08033 - 13 -0.10785 -0.01691 0.03483 -0.19124 -0.07382 0.07980 - 14 0.13878 -0.17703 0.03957 -0.02719 0.04451 -0.08145 - 15 0.12488 -0.05584 -0.11686 -0.11250 -0.00017 0.12843 - 16 0.02421 0.02945 -0.01220 -0.09002 -0.06216 -0.21897 - 17 -0.05028 -0.11368 -0.01289 -0.00504 0.16655 -0.13467 - 18 -0.06418 0.00751 -0.16932 -0.09035 0.12188 0.07522 - 19 -0.11321 -0.01249 -0.01486 -0.05595 -0.19841 -0.07633 - 20 -0.18771 -0.15562 -0.01555 0.02903 0.03030 0.00797 - 21 0.11951 -0.05142 -0.16655 0.02279 -0.12476 -0.02770 - 22 -0.12031 -0.01435 -0.01746 -0.04754 -0.21137 -0.07701 - 23 -0.05284 -0.10845 -0.01536 -0.00564 0.17939 -0.14440 - 24 0.13454 -0.05921 -0.11178 -0.12032 -0.00004 0.13883 + 1 0.02944 -0.22527 0.06241 0.02499 0.03757 -0.06313 + 2 0.00119 0.00679 -0.09196 -0.21887 0.03694 0.06128 + 3 -0.06954 0.04509 -0.00262 0.01186 -0.21898 -0.08099 + 4 0.03056 -0.08471 -0.06154 0.03169 -0.01437 -0.23384 + 5 -0.20377 0.03195 0.02970 -0.15453 -0.01822 0.01249 + 6 -0.07909 0.05285 -0.00272 0.01519 -0.22399 -0.09127 + 7 -0.11462 -0.19621 -0.07437 -0.01901 0.03717 0.09423 + 8 0.00371 0.00737 -0.10466 -0.22403 0.03939 0.07091 + 9 0.12839 0.02827 -0.13708 -0.05431 -0.16639 -0.03285 + 10 0.03647 -0.23360 0.07522 0.02683 0.04015 -0.06247 + 11 0.15480 -0.03002 0.04492 -0.17819 0.04236 -0.08579 + 12 -0.07319 -0.09604 0.13403 0.01033 -0.16948 0.08010 + 13 -0.10813 -0.19122 -0.07379 -0.01674 0.03487 0.07955 + 14 0.13876 -0.02725 0.04424 -0.17713 0.03965 -0.08140 + 15 0.12475 -0.11286 -0.00043 -0.05585 -0.11690 0.12824 + 16 0.02407 -0.08970 -0.06211 0.02942 -0.01206 -0.21916 + 17 -0.05016 -0.00487 0.16658 -0.11385 -0.01280 -0.13459 + 18 -0.06417 -0.09048 0.12190 0.00744 -0.16934 0.07504 + 19 -0.11350 -0.05566 -0.19831 -0.01231 -0.01477 -0.07648 + 20 -0.18773 0.02917 0.03038 -0.15559 -0.01550 0.00809 + 21 0.11937 0.02270 -0.12495 -0.05142 -0.16653 -0.02780 + 22 -0.12053 -0.04733 -0.21112 -0.01415 -0.01734 -0.07714 + 23 -0.05268 -0.00544 0.17928 -0.10869 -0.01524 -0.14422 + 24 0.13429 -0.12062 -0.00033 -0.05917 -0.11188 0.13852 7 8 9 10 11 12 - P.Frequency 300.30 300.39 324.17 324.60 324.71 413.39 + P.Frequency 300.67 300.70 324.16 324.30 324.38 411.39 - 1 -0.14801 -0.03989 0.13971 0.08356 0.08972 -0.10957 - 2 0.10861 -0.10848 0.13241 -0.09685 0.08714 -0.10942 - 3 0.03969 0.14818 0.17485 -0.00610 -0.06289 -0.10932 - 4 0.03929 0.01046 -0.03597 -0.01853 0.07080 -0.01484 - 5 -0.02887 0.02870 -0.03452 0.01899 0.07141 -0.01520 - 6 0.01048 0.03922 0.06232 -0.00153 -0.05282 0.01518 - 7 0.03921 0.01074 -0.00005 0.05867 -0.05655 -0.01496 - 8 0.02868 -0.02875 0.03520 -0.05975 0.04330 0.01489 - 9 -0.01048 -0.03913 -0.00716 0.07724 -0.02500 -0.01495 - 10 -0.03923 -0.01055 0.03975 0.05589 0.04489 0.01517 - 11 -0.02876 0.02877 -0.00448 -0.05700 -0.05832 -0.01488 - 12 -0.01046 -0.03931 -0.01326 -0.07583 -0.02717 -0.01517 - 13 0.14820 0.03998 0.04646 0.09079 -0.15558 0.10905 - 14 -0.10847 0.10845 0.03959 -0.08961 -0.15813 0.10918 - 15 0.03938 0.14807 -0.17276 0.00565 0.06994 -0.10839 - 16 0.14804 0.03974 -0.04094 -0.09652 0.15417 0.10856 - 17 0.10841 -0.10828 -0.12779 0.10222 -0.08971 -0.10820 - 18 -0.03956 -0.14819 -0.00548 -0.18602 0.00124 0.10908 - 19 -0.14822 -0.03984 -0.13507 -0.08940 -0.09242 -0.10798 - 20 -0.10854 0.10832 -0.03320 0.09511 0.15689 0.10851 - 21 -0.03950 -0.14807 0.00910 0.18603 0.00654 0.10879 - 22 -0.03940 -0.01061 -0.07448 -0.01550 -0.03049 0.01423 - 23 0.02882 -0.02880 -0.07291 0.02208 -0.02983 0.01460 - 24 0.01040 0.03935 -0.08165 0.00314 0.00178 0.01381 + 1 0.14874 0.03913 -0.08697 0.06617 0.15030 -0.10899 + 2 -0.10757 0.10982 0.08404 0.11499 0.11960 -0.10890 + 3 -0.04058 -0.14857 0.04641 -0.05176 0.17225 -0.10888 + 4 -0.03897 -0.00960 -0.00707 0.07188 -0.03680 -0.01549 + 5 0.02848 -0.02807 -0.04294 0.06172 -0.03047 -0.01513 + 6 -0.01058 -0.03937 0.02447 -0.04732 0.05994 0.01537 + 7 -0.03927 -0.01096 -0.03885 -0.07006 0.00806 -0.01524 + 8 -0.02804 0.02939 0.04829 0.05831 0.02671 0.01540 + 9 0.01049 0.03829 -0.06725 -0.04557 0.00331 -0.01526 + 10 0.03948 0.01043 -0.05952 0.02787 0.04648 0.01563 + 11 0.02787 -0.02896 0.06933 -0.03955 -0.01140 -0.01510 + 12 0.01020 0.03878 0.07740 -0.00445 -0.02248 -0.01489 + 13 -0.14878 -0.04046 -0.03598 -0.17291 0.05685 0.10889 + 14 0.10739 -0.10993 0.13572 -0.12459 0.02548 0.10884 + 15 -0.04034 -0.14716 -0.04766 0.06143 -0.17000 -0.10885 + 16 -0.14787 -0.03742 0.04228 0.17436 -0.05253 0.10882 + 17 -0.10823 0.10814 -0.08832 -0.11933 -0.11315 -0.10872 + 18 0.04043 0.14861 0.17560 0.05228 -0.03035 0.10879 + 19 0.14790 0.03874 0.09389 -0.06802 -0.14632 -0.10874 + 20 0.10844 -0.10818 -0.13905 0.12264 -0.01989 0.10871 + 21 0.04057 0.14731 -0.17734 -0.04769 0.03366 0.10883 + 22 0.03884 0.01020 0.01346 -0.02692 -0.07549 0.01521 + 23 -0.02856 0.02862 -0.02166 -0.03663 -0.06864 0.01537 + 24 -0.01074 -0.03900 -0.01381 -0.00184 -0.07946 0.01553 13 14 15 16 17 18 - P.Frequency 575.20 575.24 575.35 737.77 737.92 766.07 + P.Frequency 573.32 573.34 573.50 735.67 735.72 764.37 - 1 -0.01520 0.00713 -0.07063 0.01001 -0.01142 0.02768 - 2 -0.05372 -0.01056 0.04771 0.00478 0.01432 0.01969 - 3 0.06871 0.00347 0.02293 -0.01499 -0.00324 0.02845 - 4 -0.29238 0.34109 0.09654 0.26966 -0.30240 -0.27542 - 5 -0.14347 -0.36396 -0.24267 0.12844 0.38420 -0.22970 - 6 -0.43518 -0.02161 -0.14464 0.39645 0.08378 -0.22430 - 7 0.29205 -0.34173 -0.09678 0.26916 -0.30281 -0.28480 - 8 0.34009 0.06712 -0.30159 -0.12613 -0.38101 -0.16729 - 9 0.04747 0.40818 -0.20592 -0.39630 -0.08352 -0.28816 - 10 0.09598 -0.04478 0.44772 -0.26623 0.30171 -0.21858 - 11 0.14346 0.36372 0.24159 0.12537 0.38755 -0.23012 - 12 -0.04811 -0.40865 0.20522 -0.39849 -0.07954 -0.27844 - 13 -0.04607 0.05390 0.01521 -0.01024 0.01160 0.04107 - 14 -0.02263 -0.05748 -0.03820 -0.00466 -0.01503 0.03302 - 15 -0.06887 -0.00343 -0.02288 -0.01492 -0.00320 0.05314 - 16 0.04617 -0.05393 -0.01533 -0.01041 0.01150 0.03874 - 17 0.05370 0.01063 -0.04768 0.00493 0.01434 0.04678 - 18 0.00762 0.06447 -0.03246 0.01530 0.00286 0.03939 - 19 0.01509 -0.00702 0.07075 0.01031 -0.01158 0.05253 - 20 0.02263 0.05744 0.03822 -0.00502 -0.01480 0.03280 - 21 -0.00747 -0.06452 0.03242 0.01515 0.00322 0.04162 - 22 -0.09554 0.04481 -0.44745 -0.27031 0.30285 -0.33523 - 23 -0.33992 -0.06709 0.30226 -0.12796 -0.38266 -0.29382 - 24 0.43591 0.02211 0.14524 0.39458 0.08178 -0.34103 + 1 -0.04528 -0.05662 0.00055 0.01484 -0.00316 0.03862 + 2 -0.02636 0.06739 0.00091 -0.00473 0.01458 0.02956 + 3 0.07149 -0.01093 -0.00152 -0.01017 -0.01147 0.01795 + 4 -0.20045 0.16331 0.38050 0.39661 -0.08245 -0.33121 + 5 -0.25532 -0.09512 -0.37115 -0.12608 0.38423 -0.26287 + 6 -0.45353 0.06991 0.00978 0.26899 0.30241 -0.19330 + 7 0.19908 -0.16445 -0.38031 0.39678 -0.08254 -0.32293 + 8 0.16768 -0.42706 -0.00539 0.12591 -0.38412 -0.26822 + 9 -0.03272 -0.26504 0.37450 -0.26895 -0.30191 -0.18838 + 10 0.28775 0.35982 -0.00363 -0.39482 0.08314 -0.31911 + 11 0.25394 0.09397 0.37072 -0.12852 0.38413 -0.27207 + 12 0.03194 0.26356 -0.37494 -0.27100 -0.30173 -0.20594 + 13 -0.03167 0.02594 0.05997 -0.01505 0.00305 0.04545 + 14 -0.04034 -0.01500 -0.05846 0.00495 -0.01453 0.03640 + 15 -0.07148 0.01107 0.00147 -0.01012 -0.01136 0.03845 + 16 0.03165 -0.02598 -0.05996 -0.01498 0.00313 0.04832 + 17 0.02656 -0.06736 -0.00093 -0.00468 0.01451 0.04708 + 18 -0.00515 -0.04184 0.05922 0.01030 0.01141 0.02775 + 19 0.04547 0.05678 -0.00063 0.01488 -0.00309 0.05495 + 20 0.04033 0.01494 0.05854 0.00486 -0.01452 0.04025 + 21 0.00509 0.04186 -0.05915 0.01023 0.01137 0.02871 + 22 -0.28762 -0.35954 0.00392 -0.39642 0.08235 -0.33094 + 23 -0.16764 0.42845 0.00544 0.12589 -0.38449 -0.26393 + 24 0.45462 -0.06945 -0.00939 0.26922 0.30157 -0.19805 19 20 21 22 23 24 - P.Frequency 766.31 766.34 770.43 770.93 771.39 869.31 + P.Frequency 764.72 764.93 767.86 767.99 768.10 868.49 - 1 -0.01547 -0.05882 -0.00336 -0.01662 0.02598 0.00552 - 2 -0.04645 0.04408 0.00272 0.00158 0.03067 0.00536 - 3 0.05846 0.01974 -0.01406 -0.00108 0.02507 0.00518 - 4 0.15232 0.34653 -0.44900 -0.11704 -0.15576 -0.28609 - 5 0.32008 -0.24147 -0.29473 0.39560 -0.02384 -0.28696 - 6 -0.38133 -0.13266 0.30308 0.00021 -0.38979 0.28941 - 7 0.05651 0.35412 0.49013 0.06590 0.05467 -0.28813 - 8 0.30221 -0.28679 -0.09774 -0.07409 -0.49319 0.28946 - 9 -0.36006 -0.08852 0.10625 0.47018 0.07522 -0.28643 - 10 0.09821 0.37727 0.02828 0.32893 -0.38873 0.28698 - 11 0.25910 -0.30457 0.36215 -0.33109 -0.04698 -0.28784 - 12 -0.32574 -0.15964 -0.17516 -0.43995 -0.15918 -0.28388 - 13 -0.00135 -0.05339 -0.02964 -0.00174 0.00114 -0.00558 - 14 -0.03231 0.04931 -0.02346 0.01617 0.00568 -0.00553 - 15 0.04024 0.01603 0.02390 -0.00290 -0.01400 0.00565 - 16 -0.02889 -0.04778 0.02358 0.00844 0.01338 -0.00562 - 17 -0.03717 0.03474 -0.01253 -0.01048 -0.02064 0.00578 - 18 0.04498 0.03069 0.01291 0.02380 0.01255 -0.00593 - 19 -0.01464 -0.04242 -0.00244 0.02329 -0.01193 0.00570 - 20 -0.05131 0.02917 0.01345 -0.02550 0.00475 -0.00572 - 21 0.05343 0.00487 -0.00327 -0.02814 -0.00074 -0.00585 - 22 0.11308 0.33117 0.01308 -0.37084 0.29094 0.28720 - 23 0.28280 -0.26224 0.16837 0.13645 0.42156 0.28611 - 24 -0.30516 -0.11572 -0.36981 0.02745 0.31446 0.28751 + 1 0.01222 0.05338 -0.01738 0.01412 0.02069 0.00563 + 2 0.03750 -0.04972 0.00704 0.01446 0.02025 0.00582 + 3 -0.06392 -0.01834 -0.00414 -0.00586 0.02501 0.00585 + 4 -0.08217 -0.31885 -0.23911 -0.42231 0.07384 -0.28498 + 5 -0.23459 0.29564 0.27075 -0.37324 0.18473 -0.28678 + 6 0.42148 0.14099 0.06882 0.12708 -0.45083 0.28743 + 7 -0.04545 -0.33029 0.22612 0.42202 -0.12108 -0.28489 + 8 -0.22124 0.33966 -0.14826 -0.26775 -0.35981 0.28773 + 9 0.40749 0.09649 0.48858 0.02087 0.09294 -0.28697 + 10 -0.06189 -0.31529 0.31152 -0.24180 -0.31191 0.28828 + 11 -0.20496 0.32248 -0.23208 0.39579 -0.16643 -0.28818 + 12 0.40056 0.13406 -0.47954 -0.05470 -0.06406 -0.28752 + 13 -0.00251 0.05009 -0.01249 -0.02421 0.00898 -0.00606 + 14 0.02270 -0.05283 0.01181 -0.02390 0.00836 -0.00568 + 15 -0.05228 -0.01520 0.00309 0.01049 -0.02935 0.00591 + 16 0.02071 0.04291 0.01424 0.02431 -0.00230 -0.00601 + 17 0.02565 -0.03938 -0.01250 -0.01776 -0.02286 0.00587 + 18 -0.05519 -0.02860 0.02735 0.00441 0.00197 -0.00577 + 19 0.00619 0.04000 0.01887 -0.01390 -0.01392 0.00520 + 20 0.04023 -0.03635 -0.01738 0.02066 -0.01089 -0.00589 + 21 -0.06087 -0.00505 -0.02858 0.00041 -0.00612 -0.00589 + 22 -0.06535 -0.33302 -0.32106 0.23992 0.26554 0.29019 + 23 -0.21692 0.28332 0.18638 0.29080 0.37728 0.28643 + 24 0.38744 0.09620 -0.06204 -0.15905 0.48097 0.28632 @@ -17193,30 +32031,30 @@ task dft frequencies numerical Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 0.003 0.000 0.000 - 2 -0.000 || 0.000 -0.002 -0.000 - 3 0.000 || 0.001 0.001 -0.002 - 4 0.000 || -0.003 0.000 -0.001 - 5 0.000 || 0.000 0.003 0.003 - 6 0.000 || 0.001 0.003 0.001 - 7 300.301 || 0.002 0.003 0.001 - 8 300.387 || 0.000 0.001 -0.000 - 9 324.171 || 0.491 0.534 0.278 - 10 324.605 || -0.562 0.528 -0.021 - 11 324.706 || -0.201 -0.186 0.723 - 12 413.387 || 0.000 0.002 0.005 - 13 575.195 || -0.000 -0.001 -0.000 - 14 575.238 || 0.001 0.000 -0.006 - 15 575.351 || 0.003 0.002 0.005 - 16 737.773 || 0.000 -0.000 0.015 - 17 737.922 || 0.001 -0.027 -0.009 - 18 766.066 || -3.210 -2.652 -3.260 - 19 766.308 || 1.205 3.345 -3.920 - 20 766.342 || -4.033 3.125 1.425 - 21 770.432 || -0.076 -0.009 0.010 - 22 770.931 || -0.117 0.004 0.045 - 23 771.386 || 0.186 0.212 0.089 - 24 869.313 || -0.004 -0.002 -0.015 + 1 -0.000 || -0.006 -0.000 0.005 + 2 0.000 || 0.018 0.001 0.006 + 3 0.000 || -0.007 0.005 0.003 + 4 0.000 || -0.001 0.018 0.002 + 5 0.000 || 0.000 -0.002 0.018 + 6 0.000 || -0.008 -0.005 0.003 + 7 300.668 || -0.000 0.001 0.003 + 8 300.698 || 0.000 -0.005 0.006 + 9 324.164 || -0.558 0.323 0.127 + 10 324.304 || -0.017 -0.265 0.601 + 11 324.380 || 0.348 0.509 0.235 + 12 411.387 || -0.000 -0.001 -0.002 + 13 573.324 || 0.004 0.007 0.007 + 14 573.342 || 0.006 0.005 0.011 + 15 573.499 || -0.005 0.006 -0.000 + 16 735.673 || -0.012 0.014 0.003 + 17 735.721 || -0.002 0.007 -0.005 + 18 764.367 || -3.591 -2.954 -2.171 + 19 764.718 || 0.717 2.438 -4.476 + 20 764.926 || 3.611 -3.425 -1.280 + 21 767.860 || -0.254 0.207 0.023 + 22 767.988 || 0.086 0.006 -0.317 + 23 768.098 || -0.147 -0.393 -0.310 + 24 868.489 || -0.024 0.006 0.001 ---------------------------------------------------------------------------- @@ -17227,37 +32065,37 @@ task dft frequencies numerical Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.000000 0.000 0.000 0.000 - 2 -0.000 || 0.000000 0.000 0.000 0.000 - 3 0.000 || 0.000000 0.000 0.000 0.000 - 4 0.000 || 0.000000 0.000 0.000 0.000 - 5 0.000 || 0.000001 0.000 0.001 0.000 - 6 0.000 || 0.000000 0.000 0.000 0.000 - 7 300.301 || 0.000001 0.000 0.001 0.000 - 8 300.387 || 0.000000 0.000 0.000 0.000 - 9 324.171 || 0.026185 0.604 25.527 1.687 - 10 324.605 || 0.025791 0.595 25.142 1.662 - 11 324.706 || 0.025896 0.597 25.245 1.669 - 12 413.387 || 0.000001 0.000 0.001 0.000 - 13 575.195 || 0.000000 0.000 0.000 0.000 - 14 575.238 || 0.000001 0.000 0.001 0.000 - 15 575.351 || 0.000002 0.000 0.002 0.000 - 16 737.773 || 0.000010 0.000 0.010 0.001 - 17 737.922 || 0.000035 0.001 0.034 0.002 - 18 766.066 || 1.212230 27.967 1181.742 78.106 - 19 766.308 || 1.213780 28.003 1183.253 78.206 - 20 766.342 || 1.216213 28.059 1185.625 78.362 - 21 770.432 || 0.000256 0.006 0.249 0.016 - 22 770.931 || 0.000682 0.016 0.665 0.044 - 23 771.386 || 0.003789 0.087 3.694 0.244 - 24 869.313 || 0.000010 0.000 0.010 0.001 + 1 -0.000 || 0.000003 0.000 0.003 0.000 + 2 0.000 || 0.000016 0.000 0.015 0.001 + 3 0.000 || 0.000004 0.000 0.003 0.000 + 4 0.000 || 0.000015 0.000 0.014 0.001 + 5 0.000 || 0.000015 0.000 0.014 0.001 + 6 0.000 || 0.000004 0.000 0.004 0.000 + 7 300.668 || 0.000000 0.000 0.000 0.000 + 8 300.698 || 0.000003 0.000 0.003 0.000 + 9 324.164 || 0.018734 0.432 18.263 1.280 + 10 324.304 || 0.018735 0.432 18.264 1.280 + 11 324.380 || 0.018864 0.435 18.390 1.289 + 12 411.387 || 0.000000 0.000 0.000 0.000 + 13 573.324 || 0.000005 0.000 0.005 0.000 + 14 573.342 || 0.000008 0.000 0.008 0.001 + 15 573.499 || 0.000003 0.000 0.003 0.000 + 16 735.673 || 0.000015 0.000 0.015 0.001 + 17 735.721 || 0.000003 0.000 0.003 0.000 + 18 764.367 || 1.141458 26.334 1112.750 78.002 + 19 764.718 || 1.148468 26.496 1119.584 78.481 + 20 764.926 || 1.144555 26.406 1115.768 78.214 + 21 767.860 || 0.004677 0.108 4.559 0.320 + 22 767.988 || 0.004666 0.108 4.549 0.319 + 23 768.098 || 0.011814 0.273 11.517 0.807 + 24 868.489 || 0.000028 0.001 0.027 0.002 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 1329.1s wall: 1333.4s + Task times cpu: 122.6s wall: 127.1s NWChem Input Module @@ -17274,11 +32112,11 @@ task dft frequencies numerical ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7498 7498 2.39e+06 7.70e+04 7.47e+05 0 0 5.81e+04 -number of processes/call 1.07e+00 1.54e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 1.27e+10 4.69e+08 3.24e+09 0.00e+00 0.00e+00 4.65e+05 -bytes remote: 8.54e+09 1.43e+08 2.16e+09 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2387456 bytes +calls: 8362 8362 2.54e+05 4.21e+04 8.20e+04 0 0 1.95e+04 +number of processes/call 1.72e+00 3.53e+00 1.82e+00 0.00e+00 0.00e+00 +bytes total: 2.46e+09 2.45e+08 1.01e+09 0.00e+00 0.00e+00 1.56e+05 +bytes remote: 1.73e+09 1.80e+08 6.95e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 790920 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -17288,11 +32126,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 54 + maximum number of blocks 25 55 current total bytes 0 0 - maximum total bytes 1797624 33547048 - maximum total K-bytes 1798 33548 - maximum total M-bytes 2 34 + maximum total bytes 50851104 33547096 + maximum total K-bytes 50852 33548 + maximum total M-bytes 51 34 CITATION @@ -17313,11 +32151,12 @@ 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, @@ -17328,4 +32167,4 @@ 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: 1682.3s wall: 1689.2s + Total times cpu: 167.4s wall: 175.8s