argument 1 = /storage/work/j/jbb5516/nwchemwork/DA-collab/testhessian/reactant1-geom-num.nw ============================== echo of input deck ============================== echo start memory stack 500 heap 1000 global 1000 mb geometry C 1.51623390 6.27144278 0.11344965 C 0.13637106 6.48034259 -0.04733745 C -0.75093417 5.41852700 -0.14671124 C -0.20731162 4.14042978 -0.07860938 C 1.17582138 3.91203627 0.08593880 C 2.05109859 4.99562060 0.18153726 H -0.24243554 7.49209228 -0.09524938 H -1.81234046 5.58533202 -0.27134951 H 3.11227441 4.83117348 0.30487083 H 2.17112812 7.12900654 0.18543129 N -0.76187857 2.87984410 -0.14074215 C 0.26612456 1.96850947 -0.00872545 N 1.43074647 2.55771709 0.12548886 H -1.74014295 2.66711456 -0.20672720 C 0.05844594 0.52098246 -0.01907809 C -1.17385652 -0.05819004 -0.33475323 C -1.33858274 -1.43411176 -0.33535795 C -0.26662292 -2.25982544 -0.00799055 C 0.96987916 -1.69730887 0.30826693 C 1.12862139 -0.32341592 0.29578668 H 2.08341056 0.11929482 0.53701764 H -2.02254035 0.55532884 -0.60556387 H -2.29708219 -1.86303555 -0.58182945 H 1.80509421 -2.33401338 0.55509019 N -0.43375333 -3.67248214 0.00434750 C -1.54156718 -4.35422264 0.54477382 C -1.27775405 -5.81186612 0.33487252 C -0.11068311 -5.95597679 -0.28126146 C 0.48325637 -4.60408428 -0.52303571 H -1.97765770 -6.56235292 0.66437765 H 0.39513515 -6.85533017 -0.59267168 O -2.50171650 -3.85338395 1.06984705 O 1.52828383 -4.35027849 -1.06182642 symmetry c1 end basis spherical * library "pcseg-2" end dft iterations 500 xc b3lyp grid fine convergence energy 1e-7 convergence density 1e-7 convergence gradient 1e-5 end task dft driver maxiter 500 redoautoz xyz reactant1 end task dft freq numerical ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = comp-sc-0005.acib.production.int.aci.ics.psu.edu program = /gpfs/group/lxj18/default/jeff-nwchem6.8.1/nwchem-6.8.1/bin/LINUX64/nwchem date = Fri Jul 27 12:54:37 2018 compiled = Tue_May_29_11:18:29_2018 source = /gpfs/group/lxj18/default/jeff-nwchem6.8.1/nwchem-6.8.1 nwchem branch = 6.8.1 nwchem revision = v6.8-132-gd33d0fa ga revision = 5.6.5 use scalapack = F input = /storage/work/j/jbb5516/nwchemwork/DA-collab/testhessian/reactant1-geom-num.nw prefix = reactant1-geom-num. data base = ./reactant1-geom-num.db status = startup nproc = 60 time left = -1s Memory information ------------------ heap = 131071998 doubles = 1000.0 Mbytes stack = 65535995 doubles = 500.0 Mbytes global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) total = 327679993 doubles = 2500.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.51593774 6.26648145 0.11097090 2 C 6.0000 0.13607490 6.47538126 -0.04981620 3 C 6.0000 -0.75123033 5.41356567 -0.14918999 4 C 6.0000 -0.20760778 4.13546845 -0.08108813 5 C 6.0000 1.17552522 3.90707494 0.08346005 6 C 6.0000 2.05080243 4.99065927 0.17905851 7 H 1.0000 -0.24273170 7.48713095 -0.09772813 8 H 1.0000 -1.81263662 5.58037069 -0.27382826 9 H 1.0000 3.11197825 4.82621215 0.30239208 10 H 1.0000 2.17083196 7.12404521 0.18295254 11 N 7.0000 -0.76217473 2.87488277 -0.14322090 12 C 6.0000 0.26582840 1.96354814 -0.01120420 13 N 7.0000 1.43045031 2.55275576 0.12301011 14 H 1.0000 -1.74043911 2.66215323 -0.20920595 15 C 6.0000 0.05814978 0.51602113 -0.02155684 16 C 6.0000 -1.17415268 -0.06315137 -0.33723198 17 C 6.0000 -1.33887890 -1.43907309 -0.33783670 18 C 6.0000 -0.26691908 -2.26478677 -0.01046930 19 C 6.0000 0.96958300 -1.70227020 0.30578818 20 C 6.0000 1.12832523 -0.32837725 0.29330793 21 H 1.0000 2.08311440 0.11433349 0.53453889 22 H 1.0000 -2.02283651 0.55036751 -0.60804262 23 H 1.0000 -2.29737835 -1.86799688 -0.58430820 24 H 1.0000 1.80479805 -2.33897471 0.55261144 25 N 7.0000 -0.43404949 -3.67744347 0.00186875 26 C 6.0000 -1.54186334 -4.35918397 0.54229507 27 C 6.0000 -1.27805021 -5.81682745 0.33239377 28 C 6.0000 -0.11097927 -5.96093812 -0.28374021 29 C 6.0000 0.48296021 -4.60904561 -0.52551446 30 H 1.0000 -1.97795386 -6.56731425 0.66189890 31 H 1.0000 0.39483899 -6.86029150 -0.59515043 32 O 8.0000 -2.50201266 -3.85834528 1.06736830 33 O 8.0000 1.52798767 -4.35523982 -1.06430517 Atomic Mass ----------- C 12.000000 H 1.007825 N 14.003070 O 15.994910 Effective nuclear repulsion energy (a.u.) 1556.5714297564 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 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 1.40482 2 Stretch 1 6 1.38508 3 Stretch 1 10 1.08143 4 Stretch 2 3 1.38731 5 Stretch 2 7 1.08140 6 Stretch 3 4 1.39057 7 Stretch 3 8 1.08164 8 Stretch 4 5 1.41149 9 Stretch 4 11 1.37858 10 Stretch 5 6 1.39621 11 Stretch 5 13 1.37867 12 Stretch 6 9 1.08090 13 Stretch 11 12 1.38013 14 Stretch 11 14 1.00330 15 Stretch 12 13 1.31207 16 Stretch 12 15 1.46239 17 Stretch 15 16 1.39773 18 Stretch 15 20 1.39908 19 Stretch 16 17 1.38575 20 Stretch 16 22 1.08167 21 Stretch 17 18 1.39215 22 Stretch 17 23 1.07863 23 Stretch 18 19 1.39477 24 Stretch 18 25 1.42256 25 Stretch 19 20 1.38309 26 Stretch 19 24 1.07884 27 Stretch 20 21 1.07973 28 Stretch 25 26 1.40857 29 Stretch 25 29 1.40958 30 Stretch 26 27 1.49612 31 Stretch 26 32 1.20351 32 Stretch 27 28 1.32757 33 Stretch 27 30 1.07781 34 Stretch 28 29 1.49627 35 Stretch 28 31 1.07781 36 Stretch 29 33 1.20283 37 Bend 1 2 3 121.50742 38 Bend 1 2 7 119.22666 39 Bend 1 6 5 117.99681 40 Bend 1 6 9 121.65898 41 Bend 2 1 6 121.45991 42 Bend 2 1 10 118.98132 43 Bend 2 3 4 116.73883 44 Bend 2 3 8 121.18770 45 Bend 3 2 7 119.26591 46 Bend 3 4 5 122.51446 47 Bend 3 4 11 132.92005 48 Bend 4 3 8 122.07346 49 Bend 4 5 6 119.78219 50 Bend 4 5 13 110.08958 51 Bend 4 11 12 107.44914 52 Bend 4 11 14 126.09195 53 Bend 5 4 11 104.56548 54 Bend 5 6 9 120.34421 55 Bend 5 13 12 105.90686 56 Bend 6 1 10 119.55877 57 Bend 6 5 13 130.12823 58 Bend 11 12 13 111.98781 59 Bend 11 12 15 123.17239 60 Bend 12 11 14 126.33869 61 Bend 12 15 16 122.47687 62 Bend 12 15 20 119.15571 63 Bend 13 12 15 124.83979 64 Bend 15 16 17 121.08628 65 Bend 15 16 22 120.88120 66 Bend 15 20 19 120.91488 67 Bend 15 20 21 118.63458 68 Bend 16 15 20 118.36735 69 Bend 16 17 18 119.82040 70 Bend 16 17 23 120.03761 71 Bend 17 16 22 118.02119 72 Bend 17 18 19 119.78470 73 Bend 17 18 25 120.03758 74 Bend 18 17 23 120.14045 75 Bend 18 19 20 120.02162 76 Bend 18 19 24 120.01234 77 Bend 18 25 26 125.19426 78 Bend 18 25 29 125.21378 79 Bend 19 18 25 120.17771 80 Bend 19 20 21 120.44906 81 Bend 20 19 24 119.96424 82 Bend 25 26 27 106.20275 83 Bend 25 26 32 126.40031 84 Bend 25 29 28 106.16731 85 Bend 25 29 33 126.39457 86 Bend 26 25 29 109.59195 87 Bend 26 27 28 109.01929 88 Bend 26 27 30 121.39960 89 Bend 27 26 32 127.39686 90 Bend 27 28 29 109.01835 91 Bend 27 28 31 129.58629 92 Bend 28 27 30 129.58105 93 Bend 28 29 33 127.43756 94 Bend 29 28 31 121.39522 95 Torsion 1 2 3 4 0.03389 96 Torsion 1 2 3 8 -179.94228 97 Torsion 1 6 5 4 0.17648 98 Torsion 1 6 5 13 -179.81776 99 Torsion 2 1 6 5 -0.02432 100 Torsion 2 1 6 9 179.97914 101 Torsion 2 3 4 5 0.12403 102 Torsion 2 3 4 11 -179.87269 103 Torsion 3 2 1 6 -0.08425 104 Torsion 3 2 1 10 179.93291 105 Torsion 3 4 5 6 -0.23421 106 Torsion 3 4 5 13 179.76110 107 Torsion 3 4 11 12 -179.67399 108 Torsion 3 4 11 14 -3.46716 109 Torsion 4 3 2 7 179.99977 110 Torsion 4 5 6 9 -179.82694 111 Torsion 4 5 13 12 0.05205 112 Torsion 4 11 12 13 -0.32430 113 Torsion 4 11 12 15 179.63498 114 Torsion 5 4 3 8 -179.90003 115 Torsion 5 4 11 12 0.32887 116 Torsion 5 4 11 14 176.53570 117 Torsion 5 6 1 10 179.95842 118 Torsion 5 13 12 11 0.16586 119 Torsion 5 13 12 15 -179.79262 120 Torsion 6 1 2 7 179.94986 121 Torsion 6 5 4 11 179.76331 122 Torsion 6 5 13 12 -179.95327 123 Torsion 7 2 1 10 -0.03298 124 Torsion 7 2 3 8 0.02360 125 Torsion 8 3 4 11 0.10325 126 Torsion 9 6 1 10 -0.03811 127 Torsion 9 6 5 13 0.17882 128 Torsion 11 4 5 13 -0.24138 129 Torsion 11 12 15 16 8.43180 130 Torsion 11 12 15 20 -171.66074 131 Torsion 12 15 16 17 -179.98244 132 Torsion 12 15 16 22 1.26665 133 Torsion 12 15 20 19 179.44216 134 Torsion 12 15 20 21 -0.11761 135 Torsion 13 12 11 14 -176.51914 136 Torsion 13 12 15 16 -171.61419 137 Torsion 13 12 15 20 8.29326 138 Torsion 14 11 12 15 3.44015 139 Torsion 15 16 17 18 0.46587 140 Torsion 15 16 17 23 -179.98550 141 Torsion 15 20 19 18 0.60438 142 Torsion 15 20 19 24 -179.88338 143 Torsion 16 15 20 19 -0.64657 144 Torsion 16 15 20 21 179.79367 145 Torsion 16 17 18 19 -0.51279 146 Torsion 16 17 18 25 179.44468 147 Torsion 17 16 15 20 0.10941 148 Torsion 17 18 19 20 -0.01663 149 Torsion 17 18 19 24 -179.52864 150 Torsion 17 18 25 26 -43.06994 151 Torsion 17 18 25 29 136.88546 152 Torsion 18 17 16 22 179.25152 153 Torsion 18 19 20 21 -179.84383 154 Torsion 18 25 26 27 -179.84540 155 Torsion 18 25 26 32 0.05187 156 Torsion 18 25 29 28 179.86889 157 Torsion 18 25 29 33 -0.38938 158 Torsion 19 18 17 23 179.93905 159 Torsion 19 18 25 26 136.88737 160 Torsion 19 18 25 29 -43.15723 161 Torsion 20 15 16 22 -178.64150 162 Torsion 20 19 18 25 -179.97405 163 Torsion 21 20 19 24 -0.33159 164 Torsion 22 16 17 23 -1.19986 165 Torsion 23 17 18 25 -0.10347 166 Torsion 24 19 18 25 0.51395 167 Torsion 25 26 27 28 -0.14473 168 Torsion 25 26 27 30 179.77359 169 Torsion 25 29 28 27 0.07667 170 Torsion 25 29 28 31 179.95419 171 Torsion 26 25 29 28 -0.16980 172 Torsion 26 25 29 33 179.57194 173 Torsion 26 27 28 29 0.04130 174 Torsion 26 27 28 31 -179.82305 175 Torsion 27 26 25 29 0.19327 176 Torsion 27 28 29 33 -179.66151 177 Torsion 28 27 26 32 179.95935 178 Torsion 29 25 26 32 -179.90946 179 Torsion 29 28 27 30 -179.86824 180 Torsion 30 27 26 32 -0.12233 181 Torsion 30 27 28 31 0.26741 182 Torsion 31 28 29 33 0.21602 XYZ format geometry ------------------- 33 geometry C 1.51593774 6.26648145 0.11097090 C 0.13607490 6.47538126 -0.04981620 C -0.75123033 5.41356567 -0.14918999 C -0.20760778 4.13546845 -0.08108813 C 1.17552522 3.90707494 0.08346005 C 2.05080243 4.99065927 0.17905851 H -0.24273170 7.48713095 -0.09772813 H -1.81263662 5.58037069 -0.27382826 H 3.11197825 4.82621215 0.30239208 H 2.17083196 7.12404521 0.18295254 N -0.76217473 2.87488277 -0.14322090 C 0.26582840 1.96354814 -0.01120420 N 1.43045031 2.55275576 0.12301011 H -1.74043911 2.66215323 -0.20920595 C 0.05814978 0.51602113 -0.02155684 C -1.17415268 -0.06315137 -0.33723198 C -1.33887890 -1.43907309 -0.33783670 C -0.26691908 -2.26478677 -0.01046930 C 0.96958300 -1.70227020 0.30578818 C 1.12832523 -0.32837725 0.29330793 H 2.08311440 0.11433349 0.53453889 H -2.02283651 0.55036751 -0.60804262 H -2.29737835 -1.86799688 -0.58430820 H 1.80479805 -2.33897471 0.55261144 N -0.43404949 -3.67744347 0.00186875 C -1.54186334 -4.35918397 0.54229507 C -1.27805021 -5.81682745 0.33239377 C -0.11097927 -5.96093812 -0.28374021 C 0.48296021 -4.60904561 -0.52551446 H -1.97795386 -6.56731425 0.66189890 H 0.39483899 -6.86029150 -0.59515043 O -2.50201266 -3.85834528 1.06736830 O 1.52798767 -4.35523982 -1.06430517 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.65472 | 1.40482 3 C | 2 C | 2.62164 | 1.38731 4 C | 3 C | 2.62780 | 1.39057 5 C | 4 C | 2.66732 | 1.41149 6 C | 1 C | 2.61742 | 1.38508 6 C | 5 C | 2.63846 | 1.39621 7 H | 2 C | 2.04355 | 1.08140 8 H | 3 C | 2.04400 | 1.08164 9 H | 6 C | 2.04261 | 1.08090 10 H | 1 C | 2.04360 | 1.08143 11 N | 4 C | 2.60514 | 1.37858 12 C | 11 N | 2.60806 | 1.38013 13 N | 5 C | 2.60531 | 1.37867 13 N | 12 C | 2.47945 | 1.31207 14 H | 11 N | 1.89596 | 1.00330 15 C | 12 C | 2.76351 | 1.46239 16 C | 15 C | 2.64133 | 1.39773 17 C | 16 C | 2.61868 | 1.38575 18 C | 17 C | 2.63077 | 1.39215 19 C | 18 C | 2.63573 | 1.39477 20 C | 15 C | 2.64388 | 1.39908 20 C | 19 C | 2.61366 | 1.38309 21 H | 20 C | 2.04039 | 1.07973 22 H | 16 C | 2.04406 | 1.08167 23 H | 17 C | 2.03832 | 1.07863 24 H | 19 C | 2.03871 | 1.07884 25 N | 18 C | 2.68825 | 1.42256 26 C | 25 N | 2.66182 | 1.40857 27 C | 26 C | 2.82726 | 1.49612 28 C | 27 C | 2.50874 | 1.32757 29 C | 25 N | 2.66372 | 1.40958 29 C | 28 C | 2.82755 | 1.49627 30 H | 27 C | 2.03676 | 1.07781 31 H | 28 C | 2.03676 | 1.07781 32 O | 26 C | 2.27430 | 1.20351 33 O | 29 C | 2.27302 | 1.20283 ------------------------------------------------------------------------------ number of included internuclear distances: 36 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 6 C | 121.46 2 C | 1 C | 10 H | 118.98 6 C | 1 C | 10 H | 119.56 1 C | 2 C | 3 C | 121.51 1 C | 2 C | 7 H | 119.23 3 C | 2 C | 7 H | 119.27 2 C | 3 C | 4 C | 116.74 2 C | 3 C | 8 H | 121.19 4 C | 3 C | 8 H | 122.07 3 C | 4 C | 5 C | 122.51 3 C | 4 C | 11 N | 132.92 5 C | 4 C | 11 N | 104.57 4 C | 5 C | 6 C | 119.78 4 C | 5 C | 13 N | 110.09 6 C | 5 C | 13 N | 130.13 1 C | 6 C | 5 C | 118.00 1 C | 6 C | 9 H | 121.66 5 C | 6 C | 9 H | 120.34 4 C | 11 N | 12 C | 107.45 4 C | 11 N | 14 H | 126.09 12 C | 11 N | 14 H | 126.34 11 N | 12 C | 13 N | 111.99 11 N | 12 C | 15 C | 123.17 13 N | 12 C | 15 C | 124.84 5 C | 13 N | 12 C | 105.91 12 C | 15 C | 16 C | 122.48 12 C | 15 C | 20 C | 119.16 16 C | 15 C | 20 C | 118.37 15 C | 16 C | 17 C | 121.09 15 C | 16 C | 22 H | 120.88 17 C | 16 C | 22 H | 118.02 16 C | 17 C | 18 C | 119.82 16 C | 17 C | 23 H | 120.04 18 C | 17 C | 23 H | 120.14 17 C | 18 C | 19 C | 119.78 17 C | 18 C | 25 N | 120.04 19 C | 18 C | 25 N | 120.18 18 C | 19 C | 20 C | 120.02 18 C | 19 C | 24 H | 120.01 20 C | 19 C | 24 H | 119.96 15 C | 20 C | 19 C | 120.91 15 C | 20 C | 21 H | 118.63 19 C | 20 C | 21 H | 120.45 18 C | 25 N | 26 C | 125.19 18 C | 25 N | 29 C | 125.21 26 C | 25 N | 29 C | 109.59 25 N | 26 C | 27 C | 106.20 25 N | 26 C | 32 O | 126.40 27 C | 26 C | 32 O | 127.40 26 C | 27 C | 28 C | 109.02 26 C | 27 C | 30 H | 121.40 28 C | 27 C | 30 H | 129.58 27 C | 28 C | 29 C | 109.02 27 C | 28 C | 31 H | 129.59 29 C | 28 C | 31 H | 121.40 25 N | 29 C | 28 C | 106.17 25 N | 29 C | 33 O | 126.39 28 C | 29 C | 33 O | 127.44 ------------------------------------------------------------------------------ number of included internuclear angles: 58 ============================================================================== Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * pcseg-2 on all atoms NWChem DFT Module ----------------- Basis "ao basis" -> "ao basis" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 7.31999000E+03 0.000695 1 S 1.09818000E+03 0.005371 1 S 2.50014000E+02 0.027473 1 S 7.07586000E+01 0.105078 1 S 2.28595000E+01 0.291262 1 S 8.03936000E+00 0.500000 1 S 2.89309000E+00 0.362224 2 S 5.21640000E+00 -0.095784 2 S 5.56124000E-01 0.500000 3 S 2.28813000E-01 1.000000 4 S 9.36338000E-02 1.000000 5 P 3.39855000E+01 0.008184 5 P 7.72957000E+00 0.058692 5 P 2.24954000E+00 0.222514 5 P 7.67681000E-01 0.500000 6 P 2.63283000E-01 1.000000 7 P 8.48744000E-02 1.000000 8 D 1.40000000E+00 1.000000 9 D 4.50000000E-01 1.000000 10 F 9.50000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 7.54732000E+01 0.004278 1 S 1.13575000E+01 0.032867 1 S 2.60081000E+00 0.159578 1 S 7.35503000E-01 0.500000 2 S 2.31761000E-01 1.000000 3 S 7.41675000E-02 1.000000 4 P 1.60000000E+00 1.000000 5 P 4.50000000E-01 1.000000 6 D 1.25000000E+00 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.01643000E+04 0.000683 1 S 1.52481000E+03 0.005275 1 S 3.47119000E+02 0.027004 1 S 9.82389000E+01 0.103673 1 S 3.17799000E+01 0.289575 1 S 1.12240000E+01 0.500000 1 S 4.06611000E+00 0.364621 2 S 7.47898000E+00 -0.097568 2 S 8.05040000E-01 0.500000 3 S 3.24626000E-01 1.000000 4 S 1.28132000E-01 1.000000 5 P 4.82704000E+01 0.008295 5 P 1.10815000E+01 0.059622 5 P 3.26643000E+00 0.227889 5 P 1.11680000E+00 0.500000 6 P 3.82049000E-01 1.000000 7 P 1.21222000E-01 1.000000 8 D 1.80000000E+00 1.000000 9 D 5.50000000E-01 1.000000 10 F 1.02000000E+00 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.35887000E+04 0.000665 1 S 2.03847000E+03 0.005142 1 S 4.64041000E+02 0.026347 1 S 1.31339000E+02 0.101500 1 S 4.25340000E+01 0.285877 1 S 1.50429000E+01 0.500000 1 S 5.46616000E+00 0.368211 2 S 1.00915000E+01 -0.100084 2 S 1.10429000E+00 0.500000 3 S 4.48082000E-01 1.000000 4 S 1.75325000E-01 1.000000 5 P 6.08220000E+01 0.009083 5 P 1.40332000E+01 0.064588 5 P 4.18244000E+00 0.241502 5 P 1.42490000E+00 0.500000 6 P 4.78741000E-01 1.000000 7 P 1.46257000E-01 1.000000 8 D 2.20000000E+00 1.000000 9 D 6.50000000E-01 1.000000 10 F 1.10000000E+00 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C pcseg-2 10 30 4s3p2d1f H pcseg-2 6 14 3s2p1d N pcseg-2 10 30 4s3p2d1f O pcseg-2 10 30 4s3p2d1f Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C pcseg-2 10 30 4s3p2d1f H pcseg-2 6 14 3s2p1d N pcseg-2 10 30 4s3p2d1f O pcseg-2 10 30 4s3p2d1f Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 33 No. of electrons : 150 Alpha electrons : 75 Beta electrons : 75 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 500 AO basis - number of functions: 814 number of shells: 286 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-07 Convergence on gradient requested: 1.00D-05 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 70 21.0 590 H 0.35 60 20.0 590 N 0.65 70 20.0 590 O 0.60 70 20.0 590 Grid pruning is: on Number of quadrature shells: 2200 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 500 iters 500 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 16 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -958.34306449 Non-variational initial energy ------------------------------ Total energy = -974.044268 1-e energy = -4390.490478 2-e energy = 1859.874781 HOMO = -0.235724 LUMO = -0.107317 Time after variat. SCF: 7.8 Time prior to 1st pass: 7.8 Integral file = ./reactant1-geom-num.aoints.00 Record size in doubles = 65536 No. of integs per rec = 32766 Max. records in memory = 0 Max. records in file = ******** No. of bits per label = 16 No. of bits per value = 64 #quartets = 2.275D+08 #integrals = 8.724D+09 #direct = 0.0% #cached =100.0% File balance: exchanges= 327 moved= 4110 time= 2.7 Grid_pts file = ./reactant1-geom-num.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 9 Max. recs in file = 869286832 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 130.94 130941598 Stack Space remaining (MW): 65.53 65530596 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -969.0827372650 -2.53D+03 5.30D-03 4.15D+00 75.7 d= 0,ls=0.0,diis 2 -968.2032425194 8.79D-01 3.87D-03 1.34D+01 156.9 d= 0,ls=0.0,diis 3 -969.4683409091 -1.27D+00 9.05D-04 6.07D-01 236.0 d= 0,ls=0.0,diis 4 -969.5120610968 -4.37D-02 4.38D-04 1.28D-01 312.9 d= 0,ls=0.0,diis 5 -969.5230141006 -1.10D-02 1.90D-04 1.94D-02 390.4 Resetting Diis d= 0,ls=0.0,diis 6 -969.5250155511 -2.00D-03 8.38D-05 2.65D-03 466.5 d= 0,ls=0.0,diis 7 -969.5253410546 -3.26D-04 4.18D-05 1.10D-04 548.0 d= 0,ls=0.0,diis 8 -969.5253036727 3.74D-05 2.15D-05 4.10D-04 629.9 d= 0,ls=0.0,diis 9 -969.5253539264 -5.03D-05 4.01D-06 8.35D-06 709.3 d= 0,ls=0.0,diis 10 -969.5253547471 -8.21D-07 1.09D-06 4.59D-07 789.2 d= 0,ls=0.0,diis 11 -969.5253547955 -4.84D-08 3.05D-07 3.06D-08 869.2 d= 0,ls=0.0,diis 12 -969.5253547982 -2.74D-09 1.27D-07 8.41D-09 948.2 d= 0,ls=0.0,diis 13 -969.5253547991 -8.44D-10 4.76D-08 1.35D-09 1026.9 Total DFT energy = -969.525354799082 One electron energy = -4405.862629648114 Coulomb energy = 2014.306973657793 Exchange-Corr. energy = -134.541128565143 Nuclear repulsion energy = 1556.571429756383 Numeric. integr. density = 150.000011342809 Total iterative time = 1019.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.914220D+01 MO Center= -2.5D+00, -3.9D+00, 1.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 755 0.996150 32 O s Vector 2 Occ=2.000000D+00 E=-1.914181D+01 MO Center= 1.5D+00, -4.4D+00, -1.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 785 0.996150 33 O s Vector 3 Occ=2.000000D+00 E=-1.438681D+01 MO Center= -4.3D-01, -3.7D+00, 1.9D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 577 0.996054 25 N s Vector 4 Occ=2.000000D+00 E=-1.437416D+01 MO Center= -7.6D-01, 2.9D+00, -1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 237 0.996055 11 N s Vector 5 Occ=2.000000D+00 E=-1.430077D+01 MO Center= 1.4D+00, 2.6D+00, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.996272 13 N s Vector 6 Occ=2.000000D+00 E=-1.031775D+01 MO Center= -1.5D+00, -4.4D+00, 5.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 607 0.996077 26 C s Vector 7 Occ=2.000000D+00 E=-1.031734D+01 MO Center= 4.8D-01, -4.6D+00, -5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 697 0.996076 29 C s Vector 8 Occ=2.000000D+00 E=-1.025134D+01 MO Center= 2.7D-01, 2.0D+00, -1.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.996059 12 C s Vector 9 Occ=2.000000D+00 E=-1.023890D+01 MO Center= -2.7D-01, -2.3D+00, -1.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 0.996043 18 C s Vector 10 Occ=2.000000D+00 E=-1.022928D+01 MO Center= -7.0D-01, -5.9D+00, 2.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 637 0.709220 27 C s 667 0.699301 28 C s Vector 11 Occ=2.000000D+00 E=-1.022832D+01 MO Center= -6.9D-01, -5.9D+00, 2.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 667 -0.709352 28 C s 637 0.699435 27 C s Vector 12 Occ=2.000000D+00 E=-1.021546D+01 MO Center= -2.1D-01, 4.1D+00, -8.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.995856 4 C s Vector 13 Occ=2.000000D+00 E=-1.020432D+01 MO Center= 5.6D-02, 5.1D-01, -2.2D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 341 0.994996 15 C s 371 0.043582 16 C s 344 0.037985 15 C s Vector 14 Occ=2.000000D+00 E=-1.019780D+01 MO Center= -1.2D+00, -7.3D-02, -3.4D-01, r^2= 4.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 0.991114 16 C s 401 0.090222 17 C s 341 -0.043377 15 C s 374 0.027523 16 C s Vector 15 Occ=2.000000D+00 E=-1.019746D+01 MO Center= 1.2D+00, 3.9D+00, 8.3D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.995825 5 C s Vector 16 Occ=2.000000D+00 E=-1.019435D+01 MO Center= -1.3D+00, -1.4D+00, -3.4D-01, r^2= 4.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 0.992025 17 C s 371 -0.090117 16 C s Vector 17 Occ=2.000000D+00 E=-1.019125D+01 MO Center= 9.7D-01, -1.7D+00, 3.1D-01, r^2= 4.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 461 0.991697 19 C s 491 0.093881 20 C s Vector 18 Occ=2.000000D+00 E=-1.018787D+01 MO Center= 1.1D+00, -3.4D-01, 2.9D-01, r^2= 4.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 491 0.991572 20 C s 461 -0.093838 19 C s 494 0.027946 20 C s Vector 19 Occ=2.000000D+00 E=-1.018282D+01 MO Center= -7.5D-01, 5.4D+00, -1.5D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.994947 3 C s 31 0.047807 2 C s 64 0.028110 3 C s Vector 20 Occ=2.000000D+00 E=-1.017642D+01 MO Center= 1.4D-01, 6.5D+00, -5.0D-02, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.993386 2 C s 1 0.056771 1 C s 61 -0.047742 3 C s Vector 21 Occ=2.000000D+00 E=-1.017360D+01 MO Center= 2.0D+00, 5.0D+00, 1.8D-01, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.983771 6 C s 1 0.155424 1 C s 154 0.029874 6 C s Vector 22 Occ=2.000000D+00 E=-1.017158D+01 MO Center= 1.5D+00, 6.2D+00, 1.1D-01, r^2= 8.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.982323 1 C s 151 -0.155952 6 C s 31 -0.055000 2 C s Vector 23 Occ=2.000000D+00 E=-1.098626D+00 MO Center= -5.2D-01, -4.2D+00, 1.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 757 0.217846 32 O s 787 0.214106 33 O s 756 0.180319 32 O s 786 0.177313 33 O s 608 0.152153 26 C s 698 0.150186 29 C s 579 0.142881 25 N s 755 -0.127619 32 O s 785 -0.125477 33 O s 578 0.118188 25 N s Vector 24 Occ=2.000000D+00 E=-1.081177D+00 MO Center= -4.8D-01, -4.2D+00, -8.0D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 787 -0.254295 33 O s 757 0.251276 32 O s 786 -0.211169 33 O s 756 0.208558 32 O s 785 0.148750 33 O s 755 -0.146927 32 O s 698 -0.134867 29 C s 608 0.132531 26 C s 788 -0.097445 33 O s 758 0.096613 32 O s Vector 25 Occ=2.000000D+00 E=-1.027255D+00 MO Center= 4.9D-02, 2.9D+00, -4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.246886 11 N s 238 0.215593 11 N s 299 0.163969 13 N s 268 0.160660 12 C s 237 -0.153872 11 N s 298 0.132463 13 N s 92 0.116377 4 C s 267 -0.111039 12 C s 297 -0.097828 13 N s 269 0.096739 12 C s Vector 26 Occ=2.000000D+00 E=-9.895719D-01 MO Center= -4.7D-01, -3.9D+00, 3.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 579 0.292402 25 N s 578 0.240406 25 N s 577 -0.170805 25 N s 757 -0.149897 32 O s 787 -0.149599 33 O s 756 -0.126154 32 O s 786 -0.125971 33 O s 611 0.122460 26 C px 701 -0.120684 29 C px 432 0.095972 18 C s Vector 27 Occ=2.000000D+00 E=-8.902980D-01 MO Center= -3.4D-02, 7.1D-02, -1.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.151193 11 N s 299 -0.147244 13 N s 238 0.139288 11 N s 298 -0.132191 13 N s 432 -0.114623 18 C s 342 -0.105891 15 C s 270 0.099720 12 C s 352 -0.096391 15 C py 433 -0.095099 18 C s 492 -0.095492 20 C s Vector 28 Occ=2.000000D+00 E=-8.871926D-01 MO Center= 1.4D-01, 1.1D+00, -1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 0.198738 13 N s 298 0.176486 13 N s 239 -0.167882 11 N s 238 -0.160046 11 N s 297 -0.123588 13 N s 270 0.112319 12 C s 122 0.111441 5 C s 237 0.108108 11 N s 271 0.104884 12 C px 432 -0.096193 18 C s Vector 29 Occ=2.000000D+00 E=-8.565603D-01 MO Center= 1.3D-01, 1.5D+00, 1.6D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.121638 12 C py 62 0.113265 3 C s 638 -0.109616 27 C s 668 -0.109542 28 C s 92 0.107898 4 C s 32 0.107212 2 C s 2 0.101606 1 C s 152 0.098521 6 C s 122 0.090498 5 C s 342 -0.090881 15 C s Vector 30 Occ=2.000000D+00 E=-8.439892D-01 MO Center= -4.7D-02, -3.5D-02, -7.7D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 638 0.133513 27 C s 668 0.133455 28 C s 270 -0.113472 12 C s 579 -0.109997 25 N s 32 0.102604 2 C s 639 0.100964 27 C s 669 0.100928 28 C s 62 0.098474 3 C s 2 0.095990 1 C s 637 -0.092715 27 C s Vector 31 Occ=2.000000D+00 E=-7.829417D-01 MO Center= -4.0D-02, -2.0D-01, -6.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 342 0.155269 15 C s 432 -0.134319 18 C s 343 0.110748 15 C s 341 -0.106180 15 C s 268 0.102717 12 C s 462 -0.102557 19 C s 433 -0.100264 18 C s 402 -0.097672 17 C s 638 -0.091197 27 C s 668 -0.091237 28 C s Vector 32 Occ=2.000000D+00 E=-7.705869D-01 MO Center= -1.0D-01, -8.3D-01, -2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 402 0.177508 17 C s 462 -0.177367 19 C s 492 -0.173450 20 C s 372 0.169389 16 C s 463 -0.121915 19 C s 401 -0.121192 17 C s 403 0.121757 17 C s 461 0.121161 19 C s 493 -0.120166 20 C s 491 0.118505 20 C s Vector 33 Occ=2.000000D+00 E=-7.494432D-01 MO Center= 6.4D-01, 4.9D+00, 1.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 -0.200052 6 C s 62 0.194121 3 C s 154 -0.141016 6 C s 2 -0.136452 1 C s 151 0.136016 6 C s 153 -0.135399 6 C s 61 -0.131482 3 C s 64 0.131946 3 C s 63 0.126722 3 C s 92 0.105420 4 C s Vector 34 Occ=2.000000D+00 E=-7.338596D-01 MO Center= 2.6D-01, 2.5D+00, -2.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.154985 2 C s 122 -0.135142 5 C s 92 -0.129040 4 C s 270 0.128637 12 C s 33 0.112125 2 C s 268 0.109825 12 C s 432 0.107679 18 C s 2 0.105894 1 C s 31 -0.105458 2 C s 123 -0.097323 5 C s Vector 35 Occ=2.000000D+00 E=-6.983154D-01 MO Center= -5.8D-01, -4.9D+00, 1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 608 0.163134 26 C s 698 -0.162741 29 C s 609 0.153931 26 C s 699 -0.153630 29 C s 638 0.142297 27 C s 668 -0.142656 28 C s 581 -0.138509 25 N px 584 -0.125524 25 N px 757 -0.123953 32 O s 787 0.123719 33 O s Vector 36 Occ=2.000000D+00 E=-6.738604D-01 MO Center= -3.9D-02, -3.4D-01, -7.8D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 582 0.162075 25 N py 585 0.148097 25 N py 342 0.110665 15 C s 434 0.105899 18 C s 432 0.101095 18 C s 272 -0.096246 12 C py 436 -0.094914 18 C py 32 -0.084050 2 C s 343 0.082048 15 C s 496 0.075947 20 C py Vector 37 Occ=2.000000D+00 E=-6.476890D-01 MO Center= -2.3D-01, -1.8D+00, -1.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 435 0.140451 18 C px 374 0.131983 16 C s 581 0.131932 25 N px 372 0.115818 16 C s 345 -0.114425 15 C px 492 -0.112952 20 C s 494 -0.113379 20 C s 584 0.109052 25 N px 404 -0.102792 17 C s 464 0.100533 19 C s Vector 38 Occ=2.000000D+00 E=-6.351183D-01 MO Center= -5.5D-02, 3.4D+00, -4.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.219026 11 N px 327 -0.166258 14 H s 244 0.158393 11 N px 125 -0.145315 5 C px 328 -0.125977 14 H s 62 -0.107577 3 C s 92 0.105076 4 C s 154 -0.101969 6 C s 299 -0.101430 13 N s 96 -0.098051 4 C py Vector 39 Occ=2.000000D+00 E=-6.181682D-01 MO Center= -2.1D-01, -1.4D+00, 6.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 581 0.155250 25 N px 584 0.131133 25 N px 702 0.123449 29 C py 464 -0.109527 19 C s 494 0.104960 20 C s 612 -0.103584 26 C py 583 -0.101971 25 N pz 271 0.099997 12 C px 242 0.089606 11 N py 640 0.090007 27 C s Vector 40 Occ=2.000000D+00 E=-6.162968D-01 MO Center= -5.8D-02, 5.9D-01, -3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 0.151138 12 C s 374 -0.150419 16 C s 404 0.140591 17 C s 464 0.118375 19 C s 436 0.117073 18 C py 269 0.115090 12 C s 582 -0.115294 25 N py 494 -0.113012 20 C s 241 0.107993 11 N px 585 -0.102298 25 N py Vector 41 Occ=2.000000D+00 E=-6.001726D-01 MO Center= 2.7D-01, 2.4D+00, -5.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.122475 5 C s 271 -0.118816 12 C px 95 0.113672 4 C px 32 0.112167 2 C s 66 0.111444 3 C py 156 -0.111745 6 C py 242 -0.105545 11 N py 2 -0.099234 1 C s 123 0.095386 5 C s 4 -0.093378 1 C s Vector 42 Occ=2.000000D+00 E=-5.848188D-01 MO Center= -1.9D-01, -1.3D+00, -1.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 -0.136920 19 C px 375 0.128073 16 C px 405 0.128647 17 C px 436 0.113095 18 C py 495 -0.110022 20 C px 432 0.103355 18 C s 494 -0.095816 20 C s 342 0.094027 15 C s 433 0.091793 18 C s 642 0.090894 27 C py Vector 43 Occ=2.000000D+00 E=-5.561431D-01 MO Center= 1.4D-01, 3.5D+00, -3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.172222 11 N px 244 0.128444 11 N px 272 0.116503 12 C py 35 -0.110861 2 C px 327 -0.108797 14 H s 155 0.106889 6 C px 195 0.106547 8 H s 209 0.105301 9 H s 65 -0.104373 3 C px 346 -0.102303 15 C py Vector 44 Occ=2.000000D+00 E=-5.283343D-01 MO Center= -4.3D-01, -2.9D+00, 7.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 671 0.151390 28 C px 641 -0.130257 27 C px 702 -0.120250 29 C py 582 0.116643 25 N py 760 -0.116552 32 O py 757 -0.106725 32 O s 787 -0.102836 33 O s 585 0.101540 25 N py 612 -0.101973 26 C py 674 0.095333 28 C px Vector 45 Occ=2.000000D+00 E=-5.207697D-01 MO Center= -1.8D-02, 1.1D-01, -1.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 0.158612 11 N py 245 0.134604 11 N py 641 0.126243 27 C px 96 -0.122304 4 C py 272 -0.108814 12 C py 466 -0.107562 19 C py 34 0.099562 2 C s 181 0.095011 7 H s 671 -0.093384 28 C px 4 -0.092562 1 C s Vector 46 Occ=2.000000D+00 E=-5.129781D-01 MO Center= -4.5D-02, -3.9D-01, -6.9D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 406 -0.125742 17 C py 302 0.123081 13 N py 376 0.122453 16 C py 126 -0.103724 5 C py 672 0.103379 28 C py 305 0.101561 13 N py 271 -0.099230 12 C px 583 -0.093511 25 N pz 223 0.089384 10 H s 741 -0.086685 31 H s Vector 47 Occ=2.000000D+00 E=-4.990961D-01 MO Center= -2.5D-01, -2.7D+00, 3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 0.127501 20 C s 672 0.121769 28 C py 583 0.118547 25 N pz 582 0.114516 25 N py 641 0.106229 27 C px 586 0.105124 25 N pz 613 0.103009 26 C pz 761 0.101582 32 O pz 585 0.099619 25 N py 741 -0.094595 31 H s Vector 48 Occ=2.000000D+00 E=-4.965525D-01 MO Center= -9.8D-02, -7.4D-01, -1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 583 0.117970 25 N pz 302 0.109781 13 N py 374 -0.108268 16 C s 6 0.106260 1 C py 586 0.104044 25 N pz 791 0.101657 33 O pz 271 -0.100346 12 C px 703 0.099122 29 C pz 582 -0.091376 25 N py 223 0.089173 10 H s Vector 49 Occ=2.000000D+00 E=-4.844769D-01 MO Center= -4.5D-01, -3.6D+00, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 0.175172 27 C s 670 -0.174444 28 C s 760 0.141893 32 O py 789 -0.132331 33 O px 610 -0.116566 26 C s 700 0.115948 29 C s 727 0.114081 30 H s 728 0.112701 30 H s 763 0.112004 32 O py 790 -0.112096 33 O py Vector 50 Occ=2.000000D+00 E=-4.679432D-01 MO Center= -5.8D-01, -4.7D+00, 2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 759 0.217862 32 O px 789 -0.210244 33 O px 671 -0.167101 28 C px 641 0.166242 27 C px 762 0.165819 32 O px 792 -0.158356 33 O px 757 -0.125681 32 O s 787 -0.123883 33 O s 612 0.121049 26 C py 758 -0.117469 32 O s Vector 51 Occ=2.000000D+00 E=-4.645675D-01 MO Center= -2.5D-02, -3.3D-01, -3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 -0.155996 19 C px 435 0.149954 18 C px 375 -0.148848 16 C px 345 0.136250 15 C px 406 0.109017 17 C py 438 0.104990 18 C px 789 -0.104805 33 O px 703 -0.098845 29 C pz 378 -0.096504 16 C px 374 -0.095131 16 C s Vector 52 Occ=2.000000D+00 E=-4.613496D-01 MO Center= 5.3D-03, 9.2D-01, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 0.129533 18 C s 405 0.128018 17 C px 495 0.108370 20 C px 243 -0.106974 11 N pz 563 -0.105407 24 H s 536 0.101154 22 H s 36 0.100217 2 C py 344 -0.100711 15 C s 549 -0.099894 23 H s 535 0.097079 22 H s Vector 53 Occ=2.000000D+00 E=-4.582886D-01 MO Center= 3.6D-02, 1.9D+00, -1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.193637 11 N pz 246 0.171266 11 N pz 273 0.156664 12 C pz 276 0.130648 12 C pz 97 0.128302 4 C pz 303 0.121259 13 N pz 127 0.109646 5 C pz 100 0.105468 4 C pz 306 0.105337 13 N pz 405 0.098735 17 C px Vector 54 Occ=2.000000D+00 E=-4.512087D-01 MO Center= 1.4D-01, 3.7D+00, -4.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 -0.175770 5 C px 95 0.172922 4 C px 66 0.164648 3 C py 35 -0.149724 2 C px 5 0.148066 1 C px 156 0.136211 6 C py 98 0.121971 4 C px 128 -0.115807 5 C px 96 -0.106063 4 C py 241 -0.105514 11 N px Vector 55 Occ=2.000000D+00 E=-4.469815D-01 MO Center= -5.3D-01, -4.9D+00, -1.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 789 0.192636 33 O px 759 0.187630 32 O px 672 0.167337 28 C py 612 0.157047 26 C py 642 -0.155198 27 C py 701 -0.150559 29 C px 792 0.145513 33 O px 762 0.143191 32 O px 702 -0.131827 29 C py 741 -0.120401 31 H s Vector 56 Occ=2.000000D+00 E=-4.437290D-01 MO Center= 2.4D-01, 2.7D+00, -3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 0.190367 6 C px 65 0.187895 3 C px 195 -0.136746 8 H s 196 -0.132934 8 H s 209 0.131010 9 H s 210 0.121555 9 H s 158 0.118984 6 C px 68 0.114830 3 C px 376 0.111550 16 C py 126 -0.104965 5 C py Vector 57 Occ=2.000000D+00 E=-4.400400D-01 MO Center= 2.4D-01, 2.9D+00, -5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 0.136201 16 C py 155 -0.122697 6 C px 95 -0.114570 4 C px 6 -0.112052 1 C py 125 0.112356 5 C px 5 -0.111448 1 C px 406 -0.110463 17 C py 36 -0.108092 2 C py 242 0.103439 11 N py 96 -0.102823 4 C py Vector 58 Occ=2.000000D+00 E=-4.374243D-01 MO Center= 5.2D-01, 9.8D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 0.169324 19 C py 496 -0.169299 20 C py 495 -0.154256 20 C px 521 -0.141470 21 H s 522 -0.127685 21 H s 36 0.124353 2 C py 405 -0.121582 17 C px 126 0.118882 5 C py 469 0.110395 19 C py 499 -0.110286 20 C py Vector 59 Occ=2.000000D+00 E=-4.244421D-01 MO Center= -4.7D-01, -4.1D+00, -1.2D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 761 0.230725 32 O pz 791 -0.231359 33 O pz 764 0.191149 32 O pz 794 -0.191609 33 O pz 613 0.180996 26 C pz 703 -0.181353 29 C pz 616 0.149250 26 C pz 706 -0.149585 29 C pz 789 -0.120243 33 O px 759 0.118402 32 O px Vector 60 Occ=2.000000D+00 E=-3.982986D-01 MO Center= -1.3D-01, -6.6D-01, -1.8D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 437 0.165135 18 C pz 377 0.148521 16 C pz 407 0.144386 17 C pz 440 0.140487 18 C pz 497 0.140498 20 C pz 347 0.138203 15 C pz 467 0.136733 19 C pz 380 0.125960 16 C pz 410 0.123104 17 C pz 350 0.121396 15 C pz Vector 61 Occ=2.000000D+00 E=-3.937673D-01 MO Center= 1.1D-01, 2.8D-01, 4.4D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.201488 12 C py 346 -0.197029 15 C py 496 0.187437 20 C py 466 -0.181236 19 C py 376 0.158626 16 C py 406 -0.159366 17 C py 349 -0.136234 15 C py 275 0.134574 12 C py 499 0.124117 20 C py 469 -0.117561 19 C py Vector 62 Occ=2.000000D+00 E=-3.757449D-01 MO Center= 4.3D-01, 2.7D+00, 2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.162727 1 C py 36 -0.157589 2 C py 156 -0.151233 6 C py 182 -0.138025 7 H s 181 -0.134067 7 H s 495 -0.130783 20 C px 435 -0.122891 18 C px 345 0.116373 15 C px 375 -0.114097 16 C px 66 0.111071 3 C py Vector 63 Occ=2.000000D+00 E=-3.695455D-01 MO Center= 5.4D-01, 2.8D+00, 3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.166509 1 C py 156 -0.151927 6 C py 224 0.135494 10 H s 345 -0.135963 15 C px 36 -0.131586 2 C py 223 0.130412 10 H s 374 0.126903 16 C s 375 0.125102 16 C px 495 0.120480 20 C px 66 0.119003 3 C py Vector 64 Occ=2.000000D+00 E=-3.625445D-01 MO Center= 8.7D-01, 4.8D+00, 5.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.206766 1 C px 35 -0.197103 2 C px 155 -0.176555 6 C px 125 0.149035 5 C px 210 -0.146057 9 H s 209 -0.145043 9 H s 65 0.137914 3 C px 8 0.135397 1 C px 38 -0.128762 2 C px 196 -0.124489 8 H s Vector 65 Occ=2.000000D+00 E=-3.556188D-01 MO Center= 3.7D-01, 3.3D+00, 1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.160658 2 C pz 7 0.159111 1 C pz 67 0.143242 3 C pz 40 0.139046 2 C pz 10 0.137091 1 C pz 157 0.135060 6 C pz 273 -0.132348 12 C pz 70 0.123717 3 C pz 160 0.117487 6 C pz 276 -0.114672 12 C pz Vector 66 Occ=2.000000D+00 E=-3.299160D-01 MO Center= -6.0D-01, -5.1D+00, 1.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 0.240689 17 C s 464 -0.240749 19 C s 643 -0.234078 27 C pz 673 -0.233447 28 C pz 646 -0.215099 27 C pz 676 -0.214574 28 C pz 441 0.188762 18 C px 374 -0.158007 16 C s 761 0.156269 32 O pz 791 0.155731 33 O pz Vector 67 Occ=2.000000D+00 E=-3.287600D-01 MO Center= -5.7D-02, -3.4D-01, -7.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 583 0.188823 25 N pz 243 0.181260 11 N pz 586 0.174719 25 N pz 246 0.163913 11 N pz 441 -0.151090 18 C px 589 0.134322 25 N pz 761 -0.133299 32 O pz 791 -0.133309 33 O pz 464 0.124529 19 C s 347 -0.114749 15 C pz Vector 68 Occ=2.000000D+00 E=-3.201684D-01 MO Center= -5.5D-01, -4.0D+00, 3.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 760 0.297086 32 O py 790 0.296260 33 O py 763 0.246181 32 O py 793 0.246681 33 O py 766 0.149172 32 O py 796 0.148715 33 O py 580 -0.142809 25 N s 579 -0.124381 25 N s 671 0.110159 28 C px 642 0.107334 27 C py Vector 69 Occ=2.000000D+00 E=-3.165909D-01 MO Center= 3.4D-01, 1.9D+00, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 0.232889 13 N pz 306 0.207785 13 N pz 243 -0.167790 11 N pz 246 -0.152452 11 N pz 127 0.147546 5 C pz 130 0.134439 5 C pz 67 -0.131181 3 C pz 583 0.130996 25 N pz 586 0.121999 25 N pz 249 -0.115853 11 N pz Vector 70 Occ=2.000000D+00 E=-2.930087D-01 MO Center= -4.6D-01, -4.2D+00, -8.2D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 790 -0.308137 33 O py 760 0.282926 32 O py 793 -0.258194 33 O py 763 0.236697 32 O py 670 -0.224714 28 C s 640 0.223116 27 C s 581 0.177418 25 N px 584 0.170262 25 N px 796 -0.168332 33 O py 766 0.154780 32 O py Vector 71 Occ=2.000000D+00 E=-2.830494D-01 MO Center= 1.3D+00, 2.6D+00, 1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.324341 13 N px 94 0.319913 4 C s 270 -0.303319 12 C s 304 0.278208 13 N px 300 0.240247 13 N s 124 -0.217639 5 C s 352 0.212564 15 C py 299 0.182558 13 N s 302 -0.179558 13 N py 305 -0.156862 13 N py Vector 72 Occ=2.000000D+00 E=-2.755817D-01 MO Center= -1.7D-02, -9.2D-01, 1.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 -0.227777 19 C pz 377 0.212824 16 C pz 470 -0.208271 19 C pz 497 -0.208056 20 C pz 380 0.193337 16 C pz 407 0.190720 17 C pz 500 -0.188956 20 C pz 410 0.174813 17 C pz 383 0.106443 16 C pz 473 -0.100660 19 C pz Vector 73 Occ=2.000000D+00 E=-2.724988D-01 MO Center= -3.6D-02, 5.3D-02, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 583 0.179429 25 N pz 347 0.167499 15 C pz 586 0.168254 25 N pz 437 -0.161660 18 C pz 350 0.155627 15 C pz 440 -0.149599 18 C pz 37 0.132708 2 C pz 407 -0.133215 17 C pz 127 -0.126761 5 C pz 410 -0.123572 17 C pz Vector 74 Occ=2.000000D+00 E=-2.389664D-01 MO Center= 5.5D-01, 4.7D+00, 3.6D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.222701 3 C pz 70 0.206635 3 C pz 157 -0.204673 6 C pz 243 -0.205180 11 N pz 7 -0.202152 1 C pz 246 -0.190392 11 N pz 160 -0.188464 6 C pz 10 -0.183727 1 C pz 249 -0.162005 11 N pz 303 0.137013 13 N pz Vector 75 Occ=2.000000D+00 E=-2.232054D-01 MO Center= 4.0D-01, 2.7D+00, 7.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.186580 2 C pz 40 0.171239 2 C pz 273 0.171879 12 C pz 97 -0.165066 4 C pz 127 -0.164414 5 C pz 276 0.159794 12 C pz 100 -0.156697 4 C pz 130 -0.153695 5 C pz 303 0.142204 13 N pz 437 0.134489 18 C pz Vector 76 Occ=0.000000D+00 E=-1.158749D-01 MO Center= -5.9D-01, -5.0D+00, 1.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 649 0.232986 27 C pz 679 -0.233331 28 C pz 646 0.204760 27 C pz 676 -0.205128 28 C pz 643 0.192972 27 C pz 673 -0.193484 28 C pz 761 -0.186704 32 O pz 791 0.186376 33 O pz 344 0.178397 15 C s 616 0.176625 26 C pz Vector 77 Occ=0.000000D+00 E=-6.388470D-02 MO Center= 1.5D-01, 8.1D-01, -2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 443 0.310810 18 C pz 353 0.304221 15 C pz 440 0.214772 18 C pz 437 0.207085 18 C pz 503 -0.187052 20 C pz 350 0.185210 15 C pz 381 0.184365 16 C px 347 0.179287 15 C pz 383 -0.178325 16 C pz 276 0.176832 12 C pz Vector 78 Occ=0.000000D+00 E=-3.002628D-02 MO Center= -1.5D-01, -8.1D-01, -2.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 0.887564 18 C s 411 -0.547064 17 C px 381 0.408911 16 C px 442 0.405007 18 C py 383 -0.364722 16 C pz 471 0.362428 19 C px 374 0.355690 16 C s 503 0.350003 20 C pz 404 -0.336692 17 C s 413 0.318486 17 C pz Vector 79 Occ=0.000000D+00 E=-1.061577D-02 MO Center= 3.7D-01, 3.4D+00, -5.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.489995 3 C pz 163 0.433076 6 C pz 381 -0.296960 16 C px 353 -0.280969 15 C pz 103 -0.257786 4 C pz 43 -0.255283 2 C pz 443 -0.246849 18 C pz 67 0.225811 3 C pz 537 -0.226010 22 H s 157 0.224138 6 C pz Vector 80 Occ=0.000000D+00 E=-3.600685D-03 MO Center= -2.4D+00, 2.1D+00, -4.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.694703 12 C s 352 -3.463625 15 C py 94 2.196968 4 C s 494 -2.147996 20 C s 537 -2.082035 22 H s 382 1.716257 16 C py 404 1.616425 17 C s 381 -1.506643 16 C px 71 -1.276119 3 C px 197 -1.194234 8 H s Vector 81 Occ=0.000000D+00 E= 8.185239D-03 MO Center= 6.0D-01, 4.6D+00, 2.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.549003 1 C pz 43 -0.467552 2 C pz 434 -0.456340 18 C s 103 0.434497 4 C pz 494 -0.410303 20 C s 464 0.402111 19 C s 351 0.330511 15 C px 133 -0.327667 5 C pz 442 -0.310300 18 C py 471 -0.310930 19 C px Vector 82 Occ=0.000000D+00 E= 1.485919D-02 MO Center= -8.5D-01, -6.7D+00, 4.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 2.563810 18 C s 442 2.228399 18 C py 729 -2.010730 30 H s 743 -1.951292 31 H s 670 1.810974 28 C s 640 1.766566 27 C s 404 -1.602679 17 C s 464 -1.599678 19 C s 411 -1.431763 17 C px 471 1.210430 19 C px Vector 83 Occ=0.000000D+00 E= 2.321817D-02 MO Center= -5.6D-01, 4.8D+00, -1.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.973276 2 C s 197 -1.752756 8 H s 344 1.677949 15 C s 278 1.656332 12 C py 434 -1.515669 18 C s 71 -1.445437 3 C px 183 -1.285744 7 H s 352 1.265537 15 C py 442 -1.257722 18 C py 102 1.225777 4 C py Vector 84 Occ=0.000000D+00 E= 2.824502D-02 MO Center= -3.4D-01, -1.6D+00, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 1.519507 20 C s 464 -1.322049 19 C s 434 1.243644 18 C s 442 1.149123 18 C py 551 -0.924497 23 H s 472 -0.797265 19 C py 270 0.733220 12 C s 411 -0.723917 17 C px 471 0.654527 19 C px 565 -0.622851 24 H s Vector 85 Occ=0.000000D+00 E= 3.028283D-02 MO Center= 4.3D-01, -9.0D-01, -3.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 3.268192 18 C s 442 2.712562 18 C py 404 -2.544689 17 C s 494 1.984915 20 C s 411 -1.929600 17 C px 565 -1.934260 24 H s 374 1.806343 16 C s 471 1.676561 19 C px 551 -1.663420 23 H s 464 -1.635260 19 C s Vector 86 Occ=0.000000D+00 E= 3.767601D-02 MO Center= -4.1D-01, -4.2D+00, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 1.420236 18 C s 94 -0.930540 4 C s 4 0.890647 1 C s 649 -0.671118 27 C pz 124 0.649456 5 C s 442 0.636550 18 C py 679 0.615754 28 C pz 270 0.602999 12 C s 565 -0.584568 24 H s 471 0.568675 19 C px Vector 87 Occ=0.000000D+00 E= 4.239574D-02 MO Center= -4.3D-01, -4.2D+00, 2.9D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 2.803331 27 C s 670 -2.769777 28 C s 743 -2.748263 31 H s 729 2.704657 30 H s 678 -2.626056 28 C py 610 -2.285335 26 C s 700 2.272455 29 C s 648 2.204352 27 C py 647 1.966999 27 C px 374 -1.777520 16 C s Vector 88 Occ=0.000000D+00 E= 4.672440D-02 MO Center= 8.0D-01, 3.9D+00, 5.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 3.599896 18 C s 404 -2.870989 17 C s 374 2.533221 16 C s 4 -2.242996 1 C s 464 -2.076092 19 C s 197 -1.996548 8 H s 352 1.956401 15 C py 494 1.953985 20 C s 94 1.918378 4 C s 344 -1.911159 15 C s Vector 89 Occ=0.000000D+00 E= 4.922746D-02 MO Center= -1.4D-01, -2.5D+00, 6.1D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 2.807726 19 C s 640 -2.794858 27 C s 670 2.741631 28 C s 374 -2.455101 16 C s 678 2.464949 28 C py 729 -2.358198 30 H s 743 2.322765 31 H s 610 2.211678 26 C s 648 -2.171623 27 C py 700 -2.091813 29 C s Vector 90 Occ=0.000000D+00 E= 6.019245D-02 MO Center= 2.2D-02, 1.8D-01, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 1.007488 16 C px 351 0.926850 15 C px 501 0.904510 20 C px 471 -0.887904 19 C px 411 -0.878597 17 C px 537 0.848920 22 H s 412 0.792151 17 C py 211 -0.779667 9 H s 124 0.766017 5 C s 161 0.762705 6 C px Vector 91 Occ=0.000000D+00 E= 6.505408D-02 MO Center= 1.5D-01, 1.7D+00, -4.7D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 4.929744 18 C s 464 -3.464587 19 C s 404 -3.164370 17 C s 352 3.134388 15 C py 374 3.068479 16 C s 64 -2.746766 3 C s 270 -2.723385 12 C s 94 2.678400 4 C s 183 2.452668 7 H s 411 -2.300829 17 C px Vector 92 Occ=0.000000D+00 E= 6.932706D-02 MO Center= 6.4D-01, 2.2D+00, 1.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 3.573644 15 C py 270 -3.161130 12 C s 434 3.144262 18 C s 404 -2.380586 17 C s 501 -2.373871 20 C px 161 -2.350500 6 C px 494 2.360792 20 C s 211 2.141767 9 H s 278 2.112611 12 C py 225 -2.096696 10 H s Vector 93 Occ=0.000000D+00 E= 8.331966D-02 MO Center= 8.6D-02, 1.8D+00, 1.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 7.575708 15 C s 154 -6.511018 6 C s 124 4.101767 5 C s 132 3.819780 5 C py 278 3.437369 12 C py 4 3.319285 1 C s 161 3.125054 6 C px 94 -2.868855 4 C s 374 -2.697790 16 C s 42 2.670649 2 C py Vector 94 Occ=0.000000D+00 E= 9.257242D-02 MO Center= 1.4D+00, 3.4D+00, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.911423 3 C s 94 -4.993761 4 C s 34 -4.361649 2 C s 344 -4.193944 15 C s 4 3.696636 1 C s 124 3.550508 5 C s 102 -3.521291 4 C py 225 3.219832 10 H s 71 3.169763 3 C px 42 3.024593 2 C py Vector 95 Occ=0.000000D+00 E= 9.974703D-02 MO Center= -5.4D-01, 5.0D-01, -4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.766722 15 C s 381 -4.505507 16 C px 64 -4.019259 3 C s 124 -3.793696 5 C s 537 -3.512326 22 H s 34 3.302768 2 C s 71 -3.287240 3 C px 434 -3.242127 18 C s 102 3.158151 4 C py 94 2.957582 4 C s Vector 96 Occ=0.000000D+00 E= 1.017883D-01 MO Center= 4.7D-02, 1.2D+00, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 15.402021 15 C s 278 12.902339 12 C py 270 -9.765462 12 C s 352 8.008317 15 C py 434 -4.429304 18 C s 132 3.800194 5 C py 154 -3.335769 6 C s 64 -2.600572 3 C s 101 -2.510319 4 C px 102 2.481836 4 C py Vector 97 Occ=0.000000D+00 E= 1.053673D-01 MO Center= -7.8D-01, -5.8D+00, 4.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 610 4.248023 26 C s 700 3.741770 29 C s 640 -2.737793 27 C s 374 2.343847 16 C s 404 -2.326337 17 C s 670 -2.177046 28 C s 648 -1.994379 27 C py 580 -1.886388 25 N s 494 1.838962 20 C s 464 -1.782497 19 C s Vector 98 Occ=0.000000D+00 E= 1.097499D-01 MO Center= -4.6D-01, -3.7D+00, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 3.409314 16 C s 464 3.294377 19 C s 494 -3.294887 20 C s 404 -3.223443 17 C s 670 2.950391 28 C s 441 -2.657688 18 C px 700 -2.660746 29 C s 640 -2.343143 27 C s 708 2.195101 29 C py 618 -2.117551 26 C py Vector 99 Occ=0.000000D+00 E= 1.235567D-01 MO Center= 1.4D-01, -5.8D-01, 2.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 4.138258 6 C s 352 -3.905387 15 C py 278 -3.778320 12 C py 270 3.637400 12 C s 464 3.256053 19 C s 494 -2.972215 20 C s 502 2.616021 20 C py 472 2.463483 19 C py 344 -2.417940 15 C s 523 -2.281916 21 H s Vector 100 Occ=0.000000D+00 E= 1.326027D-01 MO Center= -4.2D-01, 7.3D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 2.938425 12 C py 270 -2.555623 12 C s 154 -2.487612 6 C s 352 2.417427 15 C py 34 -2.221646 2 C s 344 2.072957 15 C s 124 2.010308 5 C s 537 1.914952 22 H s 94 1.691081 4 C s 404 -1.665702 17 C s Vector 101 Occ=0.000000D+00 E= 1.433669D-01 MO Center= -1.5D-01, -1.7D+00, -3.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 6.022752 20 C s 351 -5.282031 15 C px 374 -4.620321 16 C s 124 -3.075720 5 C s 381 -2.798500 16 C px 464 -2.649461 19 C s 277 2.288866 12 C px 501 -2.199129 20 C px 101 1.889546 4 C px 344 1.884410 15 C s Vector 102 Occ=0.000000D+00 E= 1.468879D-01 MO Center= -1.6D-01, 2.7D+00, -8.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.094322 12 C s 494 -2.007441 20 C s 34 -1.846910 2 C s 352 -1.811760 15 C py 94 1.683056 4 C s 344 -1.549153 15 C s 72 1.335532 3 C py 464 1.292492 19 C s 277 -1.273858 12 C px 382 1.252007 16 C py Vector 103 Occ=0.000000D+00 E= 1.484246D-01 MO Center= -3.0D-01, 2.5D-01, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.801760 15 C s 270 -9.802099 12 C s 278 7.756817 12 C py 352 6.537979 15 C py 124 3.567477 5 C s 64 -3.479280 3 C s 101 -3.002250 4 C px 102 2.977923 4 C py 132 2.690790 5 C py 154 -2.550589 6 C s Vector 104 Occ=0.000000D+00 E= 1.549276D-01 MO Center= 2.9D-01, 1.2D-01, 2.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 1.952272 20 C s 374 -1.468381 16 C s 640 1.226979 27 C s 472 -1.115466 19 C py 670 -1.037809 28 C s 351 -0.915843 15 C px 610 0.915991 26 C s 700 -0.909957 29 C s 64 -0.870132 3 C s 163 0.796474 6 C pz Vector 105 Occ=0.000000D+00 E= 1.587958D-01 MO Center= -8.0D-01, -4.2D-01, -3.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 5.706205 17 C s 494 -4.626990 20 C s 124 3.754291 5 C s 94 3.350636 4 C s 154 -3.286974 6 C s 351 3.034333 15 C px 382 3.041880 16 C py 64 -2.792827 3 C s 72 2.662759 3 C py 700 -2.477166 29 C s Vector 106 Occ=0.000000D+00 E= 1.637153D-01 MO Center= -3.7D-01, -2.1D+00, -8.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 3.415614 16 C s 124 2.345682 5 C s 434 -2.212014 18 C s 580 -2.088840 25 N s 617 1.810869 26 C px 707 -1.767965 29 C px 464 -1.750350 19 C s 412 -1.697444 17 C py 442 1.537384 18 C py 64 -1.434641 3 C s Vector 107 Occ=0.000000D+00 E= 1.669673D-01 MO Center= 5.6D-01, 1.6D+00, 2.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 6.710578 5 C s 101 -4.060123 4 C px 270 3.384375 12 C s 64 -3.315117 3 C s 344 -3.030683 15 C s 131 -2.801708 5 C px 434 2.480194 18 C s 42 -2.154606 2 C py 352 -2.132861 15 C py 94 -2.102006 4 C s Vector 108 Occ=0.000000D+00 E= 1.690724D-01 MO Center= 3.6D-01, 2.4D+00, 8.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.759048 5 C s 64 -2.784686 3 C s 351 2.702786 15 C px 101 -2.460872 4 C px 131 -2.125511 5 C px 374 1.880044 16 C s 640 1.846926 27 C s 472 -1.575619 19 C py 277 -1.530745 12 C px 670 -1.483417 28 C s Vector 109 Occ=0.000000D+00 E= 1.771550D-01 MO Center= 6.8D-01, -1.2D+00, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 6.279205 20 C s 351 -4.508961 15 C px 374 -4.520901 16 C s 472 -3.979351 19 C py 270 3.618704 12 C s 700 2.996478 29 C s 352 -2.919260 15 C py 344 -2.797122 15 C s 278 -2.686597 12 C py 404 -2.618848 17 C s Vector 110 Occ=0.000000D+00 E= 1.832415D-01 MO Center= 7.9D-01, 3.4D+00, 1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 6.318954 4 C py 131 -5.970425 5 C px 34 -4.857697 2 C s 154 4.641689 6 C s 101 -4.534495 4 C px 4 4.460536 1 C s 162 -4.294472 6 C py 132 -4.212999 5 C py 64 -3.908525 3 C s 72 3.729964 3 C py Vector 111 Occ=0.000000D+00 E= 1.840161D-01 MO Center= 2.9D-01, 2.5D+00, -2.2D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 8.282442 12 C py 154 -6.764978 6 C s 352 6.171023 15 C py 344 5.562482 15 C s 64 -5.428500 3 C s 132 4.655169 5 C py 71 -3.730387 3 C px 94 3.528113 4 C s 34 3.350512 2 C s 131 3.166556 5 C px Vector 112 Occ=0.000000D+00 E= 1.877939D-01 MO Center= 3.9D-02, 7.4D-01, 1.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -5.041369 6 C s 131 4.765330 5 C px 374 -4.172510 16 C s 94 3.654620 4 C s 464 3.608900 19 C s 344 2.982339 15 C s 132 2.938686 5 C py 351 -2.900685 15 C px 610 -2.728563 26 C s 162 2.555253 6 C py Vector 113 Occ=0.000000D+00 E= 1.935226D-01 MO Center= -2.3D-01, 3.6D-01, -6.3D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 5.483439 16 C s 412 -4.003865 17 C py 404 -3.922648 17 C s 464 -3.694318 19 C s 64 3.567964 3 C s 442 3.150882 18 C py 434 3.093914 18 C s 551 -2.388846 23 H s 124 -2.209273 5 C s 154 2.217050 6 C s Vector 114 Occ=0.000000D+00 E= 1.998875D-01 MO Center= 2.9D-01, 5.2D-01, -5.9D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.122535 12 C s 352 -3.842703 15 C py 94 3.568880 4 C s 4 3.258484 1 C s 434 3.245789 18 C s 64 -2.826724 3 C s 71 -2.619044 3 C px 124 -2.594970 5 C s 464 -2.580636 19 C s 351 -2.498752 15 C px Vector 115 Occ=0.000000D+00 E= 2.063041D-01 MO Center= 2.7D-01, 1.4D+00, -4.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 5.377453 16 C s 351 4.725161 15 C px 102 4.342008 4 C py 270 -4.261236 12 C s 64 -4.227967 3 C s 352 3.687840 15 C py 381 3.536666 16 C px 610 -3.539362 26 C s 101 -3.493535 4 C px 124 3.296985 5 C s Vector 116 Occ=0.000000D+00 E= 2.090627D-01 MO Center= -1.4D-01, 1.1D+00, -2.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 -4.438344 15 C px 131 4.261998 5 C px 700 -3.800420 29 C s 494 3.775192 20 C s 154 -3.741815 6 C s 374 -3.665023 16 C s 132 3.436189 5 C py 94 3.104875 4 C s 640 -3.096558 27 C s 101 2.854207 4 C px Vector 117 Occ=0.000000D+00 E= 2.098257D-01 MO Center= 1.3D-01, 2.3D+00, 3.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.052478 12 C s 102 -3.923655 4 C py 64 3.791455 3 C s 101 3.655292 4 C px 352 -3.621973 15 C py 374 -3.478935 16 C s 124 -3.166317 5 C s 131 2.925991 5 C px 381 -2.301934 16 C px 278 -2.161323 12 C py Vector 118 Occ=0.000000D+00 E= 2.131044D-01 MO Center= 2.1D-01, 9.6D-01, -6.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.675405 5 C px 154 -5.541030 6 C s 132 5.384522 5 C py 374 -4.973457 16 C s 101 4.481806 4 C px 102 -4.419258 4 C py 64 4.173057 3 C s 344 4.116284 15 C s 278 3.724400 12 C py 412 3.574504 17 C py Vector 119 Occ=0.000000D+00 E= 2.183520D-01 MO Center= -3.9D-01, 4.8D-01, 6.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 10.929295 17 C s 374 -8.820255 16 C s 352 -7.995536 15 C py 270 7.924105 12 C s 124 -6.018302 5 C s 441 5.761074 18 C px 94 4.821409 4 C s 4 -4.741355 1 C s 34 4.452627 2 C s 494 -4.461342 20 C s Vector 120 Occ=0.000000D+00 E= 2.205901D-01 MO Center= 2.1D-01, 2.4D+00, -7.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 5.821953 12 C py 102 4.307064 4 C py 464 -4.213214 19 C s 352 3.805513 15 C py 494 3.560712 20 C s 64 -3.390523 3 C s 374 2.932440 16 C s 72 2.896483 3 C py 94 2.890068 4 C s 132 2.512584 5 C py Vector 121 Occ=0.000000D+00 E= 2.208534D-01 MO Center= -4.3D-01, -7.1D-01, -2.0D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.855987 3 C s 270 -3.757294 12 C s 382 2.888072 16 C py 351 2.863135 15 C px 700 2.842076 29 C s 412 2.775621 17 C py 71 2.632939 3 C px 102 -2.623650 4 C py 94 -2.199759 4 C s 34 -2.157083 2 C s Vector 122 Occ=0.000000D+00 E= 2.319441D-01 MO Center= -1.8D-01, -6.4D-01, 3.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 8.639081 15 C s 270 -6.200864 12 C s 278 5.343345 12 C py 640 4.952540 27 C s 404 4.842087 17 C s 154 -4.706366 6 C s 670 -4.690483 28 C s 132 4.512193 5 C py 434 -4.392691 18 C s 610 -4.271855 26 C s Vector 123 Occ=0.000000D+00 E= 2.342560D-01 MO Center= 6.0D-02, -9.3D-01, -2.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 14.178389 12 C s 352 -12.207395 15 C py 640 10.040510 27 C s 670 -9.331360 28 C s 278 -7.981044 12 C py 344 -5.212342 15 C s 647 4.701829 27 C px 64 4.562620 3 C s 700 4.280645 29 C s 374 -4.221226 16 C s Vector 124 Occ=0.000000D+00 E= 2.413344D-01 MO Center= -5.5D-01, -1.6D+00, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 10.337049 12 C s 670 10.366779 28 C s 352 -9.620773 15 C py 640 -9.256207 27 C s 647 -5.393230 27 C px 64 5.048523 3 C s 382 4.757922 16 C py 494 -4.531370 20 C s 374 -4.434226 16 C s 677 -4.019285 28 C px Vector 125 Occ=0.000000D+00 E= 2.482776D-01 MO Center= -1.9D-01, -1.7D+00, 2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 8.521343 18 C s 464 -7.977860 19 C s 442 6.229139 18 C py 494 5.582814 20 C s 344 -5.315358 15 C s 404 -5.245139 17 C s 374 4.550546 16 C s 471 4.453552 19 C px 411 -4.188920 17 C px 34 4.072569 2 C s Vector 126 Occ=0.000000D+00 E= 2.513747D-01 MO Center= -1.3D-01, -3.8D-01, 1.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 6.724046 27 C s 670 -6.151910 28 C s 154 4.970246 6 C s 677 3.980479 28 C px 132 -3.848548 5 C py 700 3.683595 29 C s 4 -3.640995 1 C s 647 3.635617 27 C px 610 -3.557711 26 C s 649 -2.602934 27 C pz Vector 127 Occ=0.000000D+00 E= 2.533722D-01 MO Center= -4.0D-01, 2.0D-01, -7.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 7.432797 20 C s 464 -7.288569 19 C s 404 -6.705667 17 C s 434 6.272798 18 C s 102 -5.104884 4 C py 34 -4.937933 2 C s 352 4.930632 15 C py 64 4.899210 3 C s 382 -4.544683 16 C py 131 4.275616 5 C px Vector 128 Occ=0.000000D+00 E= 2.564221D-01 MO Center= -1.9D-01, 6.1D-01, 2.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 13.972966 19 C s 494 -13.086943 20 C s 374 -11.183489 16 C s 352 -8.943747 15 C py 270 8.503752 12 C s 344 8.473732 15 C s 404 8.400671 17 C s 382 7.884284 16 C py 412 7.133768 17 C py 501 7.048211 20 C px Vector 129 Occ=0.000000D+00 E= 2.615909D-01 MO Center= 2.0D-01, -2.3D+00, 1.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 9.858673 19 C s 494 -9.540515 20 C s 640 6.161286 27 C s 344 5.605597 15 C s 670 -5.463324 28 C s 472 5.425831 19 C py 502 4.921519 20 C py 501 3.526829 20 C px 434 -3.506111 18 C s 374 -3.318964 16 C s Vector 130 Occ=0.000000D+00 E= 2.657311D-01 MO Center= -4.4D-01, -8.6D-01, -1.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 5.351588 6 C s 34 5.285830 2 C s 352 -4.024268 15 C py 270 3.799937 12 C s 124 -3.396486 5 C s 4 -3.352876 1 C s 64 -3.343215 3 C s 494 -3.324940 20 C s 670 -3.181719 28 C s 132 -3.091235 5 C py Vector 131 Occ=0.000000D+00 E= 2.713353D-01 MO Center= 2.8D-01, -1.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 7.289466 15 C s 374 -5.080569 16 C s 434 -4.808750 18 C s 404 4.642904 17 C s 464 3.752391 19 C s 411 3.428309 17 C px 472 3.292234 19 C py 381 -3.243429 16 C px 351 -3.200019 15 C px 101 2.875832 4 C px Vector 132 Occ=0.000000D+00 E= 2.741055D-01 MO Center= -2.2D-01, -1.3D+00, 2.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.852593 4 C px 404 -3.388692 17 C s 131 3.295714 5 C px 411 -3.296066 17 C px 72 -3.213959 3 C py 670 3.173391 28 C s 374 3.068913 16 C s 124 -2.638514 5 C s 640 -2.637446 27 C s 41 -2.559252 2 C px Vector 133 Occ=0.000000D+00 E= 2.781473D-01 MO Center= 2.1D-01, 1.9D+00, 3.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 13.585786 3 C s 4 10.767831 1 C s 154 -10.516008 6 C s 34 -10.432168 2 C s 94 -9.187516 4 C s 102 -7.996725 4 C py 374 -7.984409 16 C s 71 6.938084 3 C px 132 6.880497 5 C py 42 5.974524 2 C py Vector 134 Occ=0.000000D+00 E= 2.783757D-01 MO Center= -8.5D-02, -8.8D-01, -6.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 5.640238 16 C s 441 -5.134425 18 C px 404 -4.566417 17 C s 270 -4.039566 12 C s 351 3.861519 15 C px 381 3.766093 16 C px 352 3.720620 15 C py 4 -3.593705 1 C s 64 -3.532528 3 C s 502 -3.534518 20 C py Vector 135 Occ=0.000000D+00 E= 2.813644D-01 MO Center= 1.2D-01, 1.7D+00, 6.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.441448 3 C s 154 -9.983776 6 C s 4 9.824048 1 C s 34 -9.471234 2 C s 94 -8.663970 4 C s 102 -6.831073 4 C py 132 6.395005 5 C py 124 6.073447 5 C s 71 5.917107 3 C px 161 5.575212 6 C px Vector 136 Occ=0.000000D+00 E= 2.884564D-01 MO Center= -2.0D-01, -6.7D-01, 8.8D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.748942 1 C s 154 -3.563759 6 C s 472 2.883408 19 C py 442 -2.755268 18 C py 502 2.561450 20 C py 404 2.474887 17 C s 351 -2.437247 15 C px 441 2.257566 18 C px 161 2.046692 6 C px 700 1.908265 29 C s Vector 137 Occ=0.000000D+00 E= 2.924491D-01 MO Center= -8.5D-02, 1.6D+00, -4.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 12.225741 3 C s 374 -11.761501 16 C s 94 -11.365319 4 C s 154 -11.110510 6 C s 404 11.140999 17 C s 4 9.149592 1 C s 34 -8.700554 2 C s 124 8.234059 5 C s 71 7.292920 3 C px 434 -6.685318 18 C s Vector 138 Occ=0.000000D+00 E= 2.965333D-01 MO Center= 9.7D-02, 1.5D-01, 7.7D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 14.353320 19 C s 494 -14.422384 20 C s 434 -10.732342 18 C s 374 -9.038639 16 C s 404 8.840124 17 C s 344 7.973834 15 C s 352 -8.006157 15 C py 442 -7.634364 18 C py 472 6.619028 19 C py 501 6.033018 20 C px Vector 139 Occ=0.000000D+00 E= 2.994944D-01 MO Center= 1.2D-01, -5.0D-01, 6.9D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 7.089850 6 C s 4 -5.256241 1 C s 132 -4.291047 5 C py 278 -4.252890 12 C py 161 -4.217450 6 C px 124 -3.931386 5 C s 374 3.027744 16 C s 404 -2.837106 17 C s 610 2.677667 26 C s 352 -2.451821 15 C py Vector 140 Occ=0.000000D+00 E= 3.048169D-01 MO Center= -2.2D-01, 6.6D-01, 5.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 8.723814 4 C s 131 6.278921 5 C px 374 -6.198388 16 C s 12 5.442724 1 C py 162 5.330399 6 C py 124 -5.257995 5 C s 351 -4.353188 15 C px 71 -4.170396 3 C px 42 -4.083430 2 C py 101 4.055095 4 C px Vector 141 Occ=0.000000D+00 E= 3.076261D-01 MO Center= 1.6D-01, 1.2D-01, 2.9D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 7.339543 6 C s 278 -4.944815 12 C py 124 -4.906904 5 C s 34 4.393234 2 C s 4 -4.286326 1 C s 161 -3.949528 6 C px 132 -3.924085 5 C py 344 -3.091551 15 C s 352 -2.960675 15 C py 270 2.694375 12 C s Vector 142 Occ=0.000000D+00 E= 3.107709D-01 MO Center= -2.0D-01, 1.9D-01, -4.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -6.965412 4 C py 64 6.572612 3 C s 154 -6.025451 6 C s 404 -5.546930 17 C s 434 5.520782 18 C s 132 4.803151 5 C py 411 -4.646753 17 C px 344 -4.613329 15 C s 551 -4.073399 23 H s 71 3.449306 3 C px Vector 143 Occ=0.000000D+00 E= 3.136205D-01 MO Center= 4.3D-01, 3.4D+00, -1.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.384089 1 C s 34 -9.249510 2 C s 42 8.594715 2 C py 64 8.327409 3 C s 94 -7.453523 4 C s 154 -7.191758 6 C s 12 -6.935085 1 C py 124 6.630021 5 C s 404 -5.725793 17 C s 374 5.366492 16 C s Vector 144 Occ=0.000000D+00 E= 3.150195D-01 MO Center= 6.8D-01, 2.1D-01, 3.7D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 8.245542 6 C s 124 -7.320618 5 C s 161 -6.324917 6 C px 344 -5.308253 15 C s 404 -4.716289 17 C s 278 -4.610953 12 C py 374 4.628398 16 C s 12 4.513103 1 C py 211 3.997515 9 H s 270 3.923075 12 C s Vector 145 Occ=0.000000D+00 E= 3.206510D-01 MO Center= 7.2D-02, 5.7D-01, 8.1D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 8.216405 20 C s 132 6.668709 5 C py 374 6.627319 16 C s 154 -6.541020 6 C s 464 -6.426466 19 C s 472 -6.438287 19 C py 404 -5.765919 17 C s 502 -5.502962 20 C py 411 -4.618031 17 C px 352 4.458263 15 C py Vector 146 Occ=0.000000D+00 E= 3.249507D-01 MO Center= -1.2D-02, -3.4D-01, -2.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -6.075806 20 C s 464 5.840450 19 C s 618 -3.424614 26 C py 11 3.325696 1 C px 472 3.261531 19 C py 648 -2.975897 27 C py 442 -2.810137 18 C py 434 2.695269 18 C s 94 2.622175 4 C s 374 2.629683 16 C s Vector 147 Occ=0.000000D+00 E= 3.272620D-01 MO Center= 1.2D-01, 2.4D+00, 5.2D-03, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.764203 4 C py 278 5.778993 12 C py 124 5.679106 5 C s 42 5.290779 2 C py 94 -4.776214 4 C s 183 -4.354346 7 H s 404 4.258768 17 C s 344 4.129232 15 C s 442 -4.030725 18 C py 472 3.858388 19 C py Vector 148 Occ=0.000000D+00 E= 3.312544D-01 MO Center= 1.3D-02, 3.8D-01, 1.3D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 5.680342 18 C py 94 -4.840496 4 C s 344 -4.775726 15 C s 11 -4.618530 1 C px 34 -4.538831 2 C s 412 -4.321128 17 C py 464 -4.310432 19 C s 270 4.256584 12 C s 374 4.197416 16 C s 64 4.078433 3 C s Vector 149 Occ=0.000000D+00 E= 3.333347D-01 MO Center= 3.5D-01, 3.5D-02, 2.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 9.716446 18 C s 464 -7.633326 19 C s 494 7.408977 20 C s 472 -5.112965 19 C py 502 -4.934772 20 C py 344 -4.856814 15 C s 11 -4.782299 1 C px 102 -4.173212 4 C py 72 -3.703592 3 C py 4 3.658732 1 C s Vector 150 Occ=0.000000D+00 E= 3.386212D-01 MO Center= -2.9D-01, -2.6D+00, 1.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 678 7.562398 28 C py 700 -7.356377 29 C s 610 7.034422 26 C s 648 -6.869822 27 C py 708 4.428515 29 C py 374 -3.859168 16 C s 618 -3.809065 26 C py 270 -3.735917 12 C s 404 3.686000 17 C s 743 3.117257 31 H s Vector 151 Occ=0.000000D+00 E= 3.401497D-01 MO Center= -3.8D-01, -2.6D-01, 6.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 8.765004 5 C s 434 6.488521 18 C s 374 6.261224 16 C s 404 -5.336806 17 C s 344 -4.440240 15 C s 270 4.265556 12 C s 102 3.883614 4 C py 411 -3.873009 17 C px 34 -3.753822 2 C s 412 -3.772398 17 C py Vector 152 Occ=0.000000D+00 E= 3.478309D-01 MO Center= -1.0D-01, 1.5D+00, -1.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 7.226621 5 C py 154 -7.010365 6 C s 352 5.802720 15 C py 494 5.409151 20 C s 278 5.235875 12 C py 94 4.723251 4 C s 464 -4.720686 19 C s 277 4.300955 12 C px 471 4.216034 19 C px 101 -4.083368 4 C px Vector 153 Occ=0.000000D+00 E= 3.517633D-01 MO Center= 5.0D-02, 5.1D-01, -2.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 6.564636 18 C py 471 5.711772 19 C px 412 -4.056165 17 C py 464 -3.843269 19 C s 441 3.752201 18 C px 670 3.595192 28 C s 494 3.537002 20 C s 565 -3.434925 24 H s 640 3.399886 27 C s 381 -3.163992 16 C px Vector 154 Occ=0.000000D+00 E= 3.548448D-01 MO Center= 3.2D-02, 1.2D+00, 1.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 9.770718 12 C s 381 -9.560801 16 C px 352 -8.359181 15 C py 351 -7.738657 15 C px 374 -6.628577 16 C s 404 6.508548 17 C s 502 5.760244 20 C py 94 5.722804 4 C s 471 5.595376 19 C px 537 -5.593621 22 H s Vector 155 Occ=0.000000D+00 E= 3.590146D-01 MO Center= 3.7D-01, 3.8D-01, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 9.489257 12 C s 352 -9.022755 15 C py 501 6.978046 20 C px 523 -4.739506 21 H s 411 -4.002932 17 C px 464 4.004055 19 C s 494 -3.520103 20 C s 278 -3.409704 12 C py 132 -3.326666 5 C py 154 3.306068 6 C s Vector 156 Occ=0.000000D+00 E= 3.637162D-01 MO Center= 5.2D-01, 2.9D+00, 9.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.274991 15 C s 278 9.756014 12 C py 102 6.713952 4 C py 64 -5.697309 3 C s 270 -5.441242 12 C s 71 -4.882013 3 C px 352 4.617817 15 C py 94 4.004801 4 C s 161 3.946519 6 C px 124 3.588232 5 C s Vector 157 Occ=0.000000D+00 E= 3.692132D-01 MO Center= 3.6D-01, 1.7D+00, -4.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 10.163608 15 C px 277 -6.383775 12 C px 374 6.358071 16 C s 441 -5.330498 18 C px 502 -5.175231 20 C py 124 5.127485 5 C s 381 4.939749 16 C px 412 3.876279 17 C py 270 -3.768300 12 C s 64 -3.738885 3 C s Vector 158 Occ=0.000000D+00 E= 3.782855D-01 MO Center= 1.1D-01, -7.9D-02, 1.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 14.201094 12 C s 352 -13.187305 15 C py 374 -7.286803 16 C s 344 -7.148214 15 C s 278 -7.019174 12 C py 464 6.926968 19 C s 404 6.686564 17 C s 442 -6.693798 18 C py 494 -6.145180 20 C s 502 4.888552 20 C py Vector 159 Occ=0.000000D+00 E= 3.802700D-01 MO Center= -3.7D-01, -1.8D+00, 8.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 6.573524 15 C py 270 -5.588810 12 C s 278 5.046973 12 C py 404 -4.787936 17 C s 434 4.491036 18 C s 678 4.502277 28 C py 381 4.397629 16 C px 351 4.140496 15 C px 374 4.055485 16 C s 441 -3.701001 18 C px Vector 160 Occ=0.000000D+00 E= 3.829247D-01 MO Center= -2.0D-01, 6.8D-03, -8.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 7.793243 18 C s 352 7.685472 15 C py 270 -5.512778 12 C s 132 4.984581 5 C py 72 -4.313761 3 C py 464 -4.114962 19 C s 278 4.070701 12 C py 42 -3.877168 2 C py 101 3.833586 4 C px 124 -3.757022 5 C s Vector 161 Occ=0.000000D+00 E= 4.000576D-01 MO Center= -1.1D-01, -5.7D-01, -1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 5.426262 28 C s 434 4.999148 18 C s 471 4.825408 19 C px 501 -4.208964 20 C px 344 -3.837847 15 C s 610 -3.831767 26 C s 502 3.773120 20 C py 131 -3.381154 5 C px 162 -3.295485 6 C py 472 3.173708 19 C py Vector 162 Occ=0.000000D+00 E= 4.042701D-01 MO Center= 3.0D-01, 4.5D-01, 9.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 7.326683 6 C s 270 6.591858 12 C s 344 -6.587931 15 C s 131 -6.503459 5 C px 278 -6.367279 12 C py 352 -5.378194 15 C py 132 -3.759012 5 C py 700 -3.735573 29 C s 162 -3.533633 6 C py 102 3.473226 4 C py Vector 163 Occ=0.000000D+00 E= 4.060522D-01 MO Center= 2.6D-02, -1.7D-01, -1.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.155354 15 C s 708 5.871818 29 C py 472 5.285600 19 C py 502 4.938833 20 C py 441 4.802463 18 C px 670 4.722480 28 C s 494 -4.437474 20 C s 640 4.372697 27 C s 442 4.327343 18 C py 381 -4.272994 16 C px Vector 164 Occ=0.000000D+00 E= 4.120229D-01 MO Center= 1.9D-01, 3.9D-01, 1.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 7.717874 17 C py 464 7.382808 19 C s 441 -6.841178 18 C px 374 -6.399818 16 C s 640 6.048818 27 C s 382 5.939806 16 C py 501 5.945199 20 C px 352 -5.456517 15 C py 42 5.259709 2 C py 494 -5.170559 20 C s Vector 165 Occ=0.000000D+00 E= 4.178491D-01 MO Center= -2.8D-03, 2.4D+00, -1.9D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.824934 3 C py 41 13.608746 2 C px 101 -13.071124 4 C px 131 -12.504388 5 C px 162 -12.088465 6 C py 12 -10.328369 1 C py 102 10.314604 4 C py 11 8.360375 1 C px 42 5.421750 2 C py 132 -4.755897 5 C py Vector 166 Occ=0.000000D+00 E= 4.196813D-01 MO Center= -1.9D-01, -1.4D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 618 5.953527 26 C py 351 5.178929 15 C px 382 5.168534 16 C py 412 4.558115 17 C py 610 -4.399122 26 C s 640 4.040247 27 C s 72 -3.415054 3 C py 502 -3.257958 20 C py 41 -3.019071 2 C px 404 3.026682 17 C s Vector 167 Occ=0.000000D+00 E= 4.270204D-01 MO Center= 3.2D-01, 1.6D+00, -1.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -8.366448 17 C py 102 -8.180786 4 C py 132 8.023665 5 C py 64 7.815671 3 C s 351 -7.267600 15 C px 441 7.144247 18 C px 72 -7.064737 3 C py 94 -6.506442 4 C s 161 6.013381 6 C px 41 -5.866573 2 C px Vector 168 Occ=0.000000D+00 E= 4.340610D-01 MO Center= 4.7D-01, -2.5D-01, 4.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 -12.818038 15 C px 131 11.783230 5 C px 162 10.813096 6 C py 502 9.732049 20 C py 441 9.461917 18 C px 374 -9.126325 16 C s 11 -9.012384 1 C px 102 -8.741305 4 C py 132 8.400872 5 C py 472 7.797275 19 C py Vector 169 Occ=0.000000D+00 E= 4.366953D-01 MO Center= -4.6D-02, -8.0D-01, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -8.761819 20 C s 131 8.247732 5 C px 464 8.221592 19 C s 442 -7.558576 18 C py 94 7.081164 4 C s 162 6.735956 6 C py 472 5.312558 19 C py 700 -5.295777 29 C s 102 -5.264222 4 C py 374 -4.699453 16 C s Vector 170 Occ=0.000000D+00 E= 4.449795D-01 MO Center= -3.4D-01, -4.0D+00, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 6.856352 18 C px 404 5.790556 17 C s 351 -5.318768 15 C px 502 4.220948 20 C py 472 4.036108 19 C py 412 -3.829159 17 C py 411 3.556295 17 C px 381 -3.402885 16 C px 610 -3.243098 26 C s 640 3.044743 27 C s Vector 171 Occ=0.000000D+00 E= 4.498441D-01 MO Center= 1.7D-01, 1.3D+00, -6.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 -9.616117 15 C py 41 9.551612 2 C px 494 -9.397153 20 C s 404 9.321093 17 C s 270 8.632172 12 C s 11 8.575399 1 C px 434 -8.119278 18 C s 162 -7.276493 6 C py 131 -7.188853 5 C px 442 -6.698813 18 C py Vector 172 Occ=0.000000D+00 E= 4.551649D-01 MO Center= 3.4D-01, 5.9D-01, -8.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 13.898974 18 C s 162 -11.896259 6 C py 131 -10.437434 5 C px 11 8.288754 1 C px 464 -7.666567 19 C s 34 6.462151 2 C s 94 -6.359028 4 C s 4 6.312729 1 C s 12 -5.828873 1 C py 471 5.449045 19 C px Vector 173 Occ=0.000000D+00 E= 4.597244D-01 MO Center= 3.6D-01, 2.1D+00, 7.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.387529 1 C s 124 -9.028216 5 C s 34 8.527956 2 C s 72 -7.729731 3 C py 374 -7.359185 16 C s 101 7.166233 4 C px 270 7.145015 12 C s 352 -6.401205 15 C py 41 -6.235752 2 C px 610 -5.570194 26 C s Vector 174 Occ=0.000000D+00 E= 4.630346D-01 MO Center= 3.7D-01, 1.4D+00, 8.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.524489 1 C s 124 -7.383710 5 C s 708 7.327336 29 C py 94 -6.808655 4 C s 434 -6.706346 18 C s 670 5.970848 28 C s 162 -5.919586 6 C py 131 -5.678747 5 C px 700 -5.601124 29 C s 72 -5.353808 3 C py Vector 175 Occ=0.000000D+00 E= 4.707044D-01 MO Center= 1.7D-01, 1.3D-01, -1.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 11.908103 18 C s 404 -8.070376 17 C s 154 -7.728711 6 C s 124 6.164137 5 C s 131 5.323722 5 C px 102 -4.902161 4 C py 132 4.481219 5 C py 162 4.080026 6 C py 441 -4.024012 18 C px 494 4.035503 20 C s Vector 176 Occ=0.000000D+00 E= 4.759633D-01 MO Center= 3.4D-01, 2.6D+00, -6.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 14.052332 2 C s 4 -9.081216 1 C s 11 7.322972 1 C px 101 6.473189 4 C px 124 -6.282053 5 C s 441 -5.982786 18 C px 64 5.882040 3 C s 404 -5.904438 17 C s 344 -5.598118 15 C s 41 5.320829 2 C px Vector 177 Occ=0.000000D+00 E= 4.823316D-01 MO Center= -1.6D-01, 6.4D-01, 6.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 12.834328 12 C s 352 -12.619113 15 C py 494 -12.659180 20 C s 4 -8.250739 1 C s 464 8.243620 19 C s 442 -7.386748 18 C py 434 6.686744 18 C s 278 -6.529077 12 C py 374 -6.405152 16 C s 700 -6.166278 29 C s Vector 178 Occ=0.000000D+00 E= 4.893731D-01 MO Center= -2.9D-02, -9.8D-01, -2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.688497 15 C s 351 11.275452 15 C px 494 -10.410993 20 C s 434 -7.818626 18 C s 610 7.520048 26 C s 374 7.118601 16 C s 102 6.860144 4 C py 382 6.438400 16 C py 64 -6.403113 3 C s 501 6.319554 20 C px Vector 179 Occ=0.000000D+00 E= 4.957312D-01 MO Center= 1.2D-01, -1.3D+00, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 16.012798 18 C px 374 11.777537 16 C s 472 11.694000 19 C py 494 -11.603170 20 C s 412 -11.258531 17 C py 464 -9.085269 19 C s 344 -8.179614 15 C s 471 8.200974 19 C px 434 6.363733 18 C s 404 5.585685 17 C s Vector 180 Occ=0.000000D+00 E= 5.042231D-01 MO Center= -9.4D-02, -8.7D-01, 1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 14.042280 3 C s 124 -13.608938 5 C s 344 -13.412950 15 C s 102 -10.337155 4 C py 442 -8.955739 18 C py 434 -8.876717 18 C s 101 8.814342 4 C px 404 7.991913 17 C s 72 -7.094190 3 C py 154 6.422460 6 C s Vector 181 Occ=0.000000D+00 E= 5.119786D-01 MO Center= 2.0D-01, 1.8D+00, -6.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 29.995770 15 C s 64 -17.738144 3 C s 154 -17.406793 6 C s 278 14.408604 12 C py 434 -14.227164 18 C s 124 12.120127 5 C s 102 10.861934 4 C py 94 9.392440 4 C s 132 8.426218 5 C py 101 -8.079595 4 C px Vector 182 Occ=0.000000D+00 E= 5.187837D-01 MO Center= -4.7D-02, -5.7D-01, 6.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 17.942396 12 C py 270 -13.169540 12 C s 344 13.025851 15 C s 352 13.051263 15 C py 64 -12.200990 3 C s 102 10.752336 4 C py 124 10.175767 5 C s 351 9.259413 15 C px 101 -8.681013 4 C px 154 -8.135762 6 C s Vector 183 Occ=0.000000D+00 E= 5.203628D-01 MO Center= -5.3D-01, -9.7D-01, -9.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 17.019019 15 C s 351 -16.920090 15 C px 441 16.286184 18 C px 381 -14.814622 16 C px 374 -11.968809 16 C s 124 -11.770790 5 C s 412 -11.620596 17 C py 382 -9.331978 16 C py 502 8.665462 20 C py 94 8.608723 4 C s Vector 184 Occ=0.000000D+00 E= 5.283112D-01 MO Center= -4.8D-01, 5.3D-01, -9.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 36.535385 12 C py 270 -31.772779 12 C s 344 31.502057 15 C s 352 28.607823 15 C py 374 16.613622 16 C s 351 16.290147 15 C px 102 14.389305 4 C py 404 12.509368 17 C s 64 -10.931779 3 C s 94 -10.391785 4 C s Vector 185 Occ=0.000000D+00 E= 5.319092D-01 MO Center= -1.5D-02, -3.5D-01, 4.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 30.125399 15 C s 124 -18.137632 5 C s 278 16.527864 12 C py 464 14.548363 19 C s 131 12.489617 5 C px 101 12.306939 4 C px 270 -12.011842 12 C s 404 -11.368265 17 C s 351 -11.245061 15 C px 352 10.580012 15 C py Vector 186 Occ=0.000000D+00 E= 5.419396D-01 MO Center= 1.4D-01, 2.8D-01, 2.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 25.761518 5 C px 101 22.712160 4 C px 94 17.890721 4 C s 124 -15.065840 5 C s 162 14.325508 6 C py 102 -14.017201 4 C py 72 -13.875336 3 C py 494 -12.505305 20 C s 441 10.492861 18 C px 154 -9.737948 6 C s Vector 187 Occ=0.000000D+00 E= 5.524160D-01 MO Center= -2.1D-01, -1.7D+00, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -14.313638 6 C s 132 13.406312 5 C py 131 12.576287 5 C px 412 11.927679 17 C py 102 -11.604088 4 C py 374 -11.328352 16 C s 494 10.844689 20 C s 382 8.416259 16 C py 101 7.652981 4 C px 404 7.642623 17 C s Vector 188 Occ=0.000000D+00 E= 5.554332D-01 MO Center= -3.1D-01, -1.1D+00, 3.8D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 18.865261 5 C s 101 -15.054767 4 C px 132 -13.721942 5 C py 154 13.453129 6 C s 131 -13.047409 5 C px 102 12.427535 4 C py 374 12.081978 16 C s 64 -11.808299 3 C s 640 10.979665 27 C s 94 -10.853280 4 C s Vector 189 Occ=0.000000D+00 E= 5.617149D-01 MO Center= -3.2D-01, -1.7D+00, -1.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 15.650995 15 C s 270 -12.878861 12 C s 102 -9.594175 4 C py 670 9.545876 28 C s 131 7.878349 5 C px 64 7.836651 3 C s 464 -7.509459 19 C s 434 -7.042445 18 C s 374 6.784082 16 C s 352 6.464835 15 C py Vector 190 Occ=0.000000D+00 E= 5.663975D-01 MO Center= 2.4D-01, 1.0D+00, 5.4D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 -21.655686 15 C py 278 -20.665288 12 C py 154 20.254679 6 C s 94 -17.421973 4 C s 131 -15.745620 5 C px 132 -15.172770 5 C py 270 15.247697 12 C s 494 -12.725459 20 C s 501 9.705461 20 C px 351 7.990873 15 C px Vector 191 Occ=0.000000D+00 E= 5.719345D-01 MO Center= 3.1D-01, 8.7D-01, 2.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 14.649399 15 C s 277 12.086306 12 C px 374 -10.988386 16 C s 64 10.375296 3 C s 494 8.771168 20 C s 472 -7.733947 19 C py 502 -7.734005 20 C py 124 -7.105930 5 C s 4 6.646351 1 C s 132 6.413856 5 C py Vector 192 Occ=0.000000D+00 E= 5.843003D-01 MO Center= 9.5D-02, 1.0D+00, 8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 502 7.844949 20 C py 580 6.702943 25 N s 434 6.068618 18 C s 494 -6.093136 20 C s 352 -5.266006 15 C py 351 -4.988047 15 C px 471 4.907585 19 C px 412 -4.637331 17 C py 64 -4.268908 3 C s 162 -4.040732 6 C py Vector 193 Occ=0.000000D+00 E= 5.960930D-01 MO Center= 3.6D-02, 1.5D+00, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 13.434454 4 C py 351 11.996702 15 C px 441 -10.320492 18 C px 382 9.935538 16 C py 64 -8.637656 3 C s 278 8.193314 12 C py 442 7.771859 18 C py 277 -7.479745 12 C px 344 7.434620 15 C s 472 -7.100343 19 C py Vector 194 Occ=0.000000D+00 E= 5.977542D-01 MO Center= -1.1D-01, 9.5D-01, -4.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 13.028572 18 C py 132 8.198550 5 C py 434 7.444240 18 C s 580 7.209127 25 N s 102 -6.756215 4 C py 670 6.558926 28 C s 154 -6.370247 6 C s 278 6.081090 12 C py 464 -6.059142 19 C s 382 5.307439 16 C py Vector 195 Occ=0.000000D+00 E= 6.041889D-01 MO Center= 6.8D-02, 5.1D-01, -1.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 15.415244 4 C py 640 13.566733 27 C s 64 -12.078396 3 C s 270 11.274009 12 C s 670 -10.873244 28 C s 131 -10.716824 5 C px 464 -10.679885 19 C s 441 9.799078 18 C px 404 9.061903 17 C s 278 8.523028 12 C py Vector 196 Occ=0.000000D+00 E= 6.093073D-01 MO Center= 3.8D-02, -9.1D-01, 5.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 15.900154 27 C s 670 -15.962824 28 C s 647 9.245536 27 C px 610 -8.784062 26 C s 700 8.809567 29 C s 270 -8.272350 12 C s 677 7.738108 28 C px 678 -7.324561 28 C py 501 -6.661423 20 C px 441 6.413562 18 C px Vector 197 Occ=0.000000D+00 E= 6.137215D-01 MO Center= 9.9D-02, 1.1D+00, 9.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 18.436875 3 C s 102 -16.697346 4 C py 404 12.047223 17 C s 374 -10.354432 16 C s 442 -9.511416 18 C py 278 -8.523220 12 C py 502 -8.163413 20 C py 277 7.740209 12 C px 434 -7.144575 18 C s 344 6.569800 15 C s Vector 198 Occ=0.000000D+00 E= 6.214625D-01 MO Center= 1.6D-01, 1.1D+00, 2.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 17.201020 3 C s 464 -16.588932 19 C s 442 12.867035 18 C py 102 -12.393329 4 C py 404 -12.085987 17 C s 494 10.916769 20 C s 71 8.942665 3 C px 278 -8.301283 12 C py 472 -7.203161 19 C py 412 -6.966844 17 C py Vector 199 Occ=0.000000D+00 E= 6.284549D-01 MO Center= 2.1D-01, 3.0D-01, -6.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 10.763632 16 C s 404 -10.487259 17 C s 94 9.524927 4 C s 124 -8.937921 5 C s 102 7.284485 4 C py 352 6.745950 15 C py 411 -6.699060 17 C px 670 6.447560 28 C s 412 -5.954391 17 C py 382 -5.733406 16 C py Vector 200 Occ=0.000000D+00 E= 6.296843D-01 MO Center= 9.1D-02, 1.5D+00, -4.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 13.008632 6 C s 640 10.728256 27 C s 670 -10.605769 28 C s 132 -10.492945 5 C py 374 9.786281 16 C s 494 -8.516774 20 C s 412 -8.134479 17 C py 64 -7.798464 3 C s 441 7.637682 18 C px 277 -7.567815 12 C px Vector 201 Occ=0.000000D+00 E= 6.367266D-01 MO Center= 1.3D-01, 1.8D-01, -5.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 14.685837 5 C py 494 -12.420083 20 C s 102 -12.157414 4 C py 670 -10.858748 28 C s 270 10.428608 12 C s 700 9.514075 29 C s 124 -9.394377 5 C s 464 9.423736 19 C s 640 8.929614 27 C s 441 -8.691376 18 C px Vector 202 Occ=0.000000D+00 E= 6.424116D-01 MO Center= -4.6D-01, -9.8D-01, 2.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 19.529140 15 C px 441 -14.464986 18 C px 154 -13.532765 6 C s 502 -12.973709 20 C py 412 11.893864 17 C py 374 10.452566 16 C s 381 10.292395 16 C px 472 -10.049510 19 C py 382 9.059290 16 C py 124 7.634653 5 C s Vector 203 Occ=0.000000D+00 E= 6.463058D-01 MO Center= 9.1D-01, 1.4D+00, -1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 29.452764 15 C px 132 -24.795363 5 C py 494 -23.102853 20 C s 441 -20.771985 18 C px 154 19.814542 6 C s 277 -16.628228 12 C px 102 15.641985 4 C py 501 14.810694 20 C px 352 -13.911371 15 C py 412 13.934934 17 C py Vector 204 Occ=0.000000D+00 E= 6.485560D-01 MO Center= 2.5D-01, 1.2D+00, 1.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 12.544409 4 C py 404 10.734430 17 C s 132 -9.560438 5 C py 94 -9.248603 4 C s 374 -9.270515 16 C s 124 8.995643 5 C s 277 -8.082933 12 C px 670 6.678384 28 C s 270 -6.554692 12 C s 640 -6.479022 27 C s Vector 205 Occ=0.000000D+00 E= 6.656029D-01 MO Center= 1.5D-01, 2.7D+00, -5.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -26.559070 6 C s 64 24.577390 3 C s 34 -21.050888 2 C s 102 -17.879647 4 C py 4 16.144966 1 C s 124 13.876481 5 C s 132 13.835420 5 C py 131 11.957560 5 C px 270 11.769474 12 C s 640 -10.706848 27 C s Vector 206 Occ=0.000000D+00 E= 6.731316D-01 MO Center= -7.5D-02, -2.2D-01, -5.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 21.189423 27 C s 670 -21.075382 28 C s 374 16.514789 16 C s 610 -14.196706 26 C s 404 -12.116018 17 C s 700 11.392145 29 C s 381 9.296722 16 C px 352 9.111368 15 C py 464 8.256909 19 C s 471 -8.126193 19 C px Vector 207 Occ=0.000000D+00 E= 6.826909D-01 MO Center= -5.5D-01, -1.8D+00, 9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 12.970915 15 C py 434 -12.645305 18 C s 700 -11.211790 29 C s 670 10.076201 28 C s 640 -9.806472 27 C s 270 -9.011410 12 C s 580 8.210211 25 N s 411 7.632906 17 C px 442 -7.528061 18 C py 374 6.524108 16 C s Vector 208 Occ=0.000000D+00 E= 6.905198D-01 MO Center= 2.5D-01, 2.1D+00, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 13.098482 19 C s 344 12.755437 15 C s 374 -11.165176 16 C s 412 10.771805 17 C py 404 10.327740 17 C s 434 -10.267209 18 C s 441 -9.824721 18 C px 94 -9.212591 4 C s 382 9.228275 16 C py 494 -8.524156 20 C s Vector 209 Occ=0.000000D+00 E= 6.947579D-01 MO Center= 5.7D-01, 3.9D+00, -5.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 13.876295 4 C py 502 12.317997 20 C py 374 -10.636057 16 C s 132 -10.443758 5 C py 381 -8.674431 16 C px 34 -8.471860 2 C s 352 -8.043112 15 C py 404 8.036389 17 C s 270 7.679557 12 C s 64 -7.095381 3 C s Vector 210 Occ=0.000000D+00 E= 6.956469D-01 MO Center= -1.5D-01, -3.1D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 25.390291 16 C s 404 -22.941558 17 C s 351 18.130615 15 C px 381 12.394889 16 C px 441 -11.712579 18 C px 411 -10.654620 17 C px 494 -10.487970 20 C s 640 -10.129241 27 C s 154 9.753628 6 C s 670 9.772214 28 C s Vector 211 Occ=0.000000D+00 E= 7.019593D-01 MO Center= 1.4D-01, -7.4D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -35.055978 20 C s 464 34.112548 19 C s 434 -24.491637 18 C s 404 23.380599 17 C s 374 -22.298510 16 C s 352 -20.258439 15 C py 344 19.226053 15 C s 270 18.508580 12 C s 501 14.986463 20 C px 442 -13.794872 18 C py Vector 212 Occ=0.000000D+00 E= 7.075615D-01 MO Center= 7.3D-01, 3.0D+00, 5.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 26.843931 1 C s 154 -26.359044 6 C s 64 25.837852 3 C s 34 -20.274749 2 C s 161 13.330376 6 C px 94 -13.250823 4 C s 124 13.180271 5 C s 12 -11.899654 1 C py 102 -11.835907 4 C py 42 10.008808 2 C py Vector 213 Occ=0.000000D+00 E= 7.156546D-01 MO Center= 2.4D-01, 1.1D+00, -9.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -17.856961 17 C s 374 17.159790 16 C s 132 -15.129278 5 C py 270 -15.037302 12 C s 464 -14.641506 19 C s 494 13.367597 20 C s 94 12.823912 4 C s 154 12.404934 6 C s 278 -11.333858 12 C py 502 -11.086830 20 C py Vector 214 Occ=0.000000D+00 E= 7.299291D-01 MO Center= -1.9D-01, -1.8D+00, -6.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -21.984948 28 C s 640 21.477156 27 C s 494 17.648930 20 C s 464 -17.237353 19 C s 700 15.346994 29 C s 441 14.980481 18 C px 610 -14.936189 26 C s 94 -14.626983 4 C s 351 -13.982922 15 C px 64 12.897897 3 C s Vector 215 Occ=0.000000D+00 E= 7.368362D-01 MO Center= 2.5D-01, 2.8D+00, 3.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 30.980772 1 C s 64 29.139907 3 C s 154 -28.800585 6 C s 34 -28.072734 2 C s 94 -24.307555 4 C s 374 17.020286 16 C s 124 16.730941 5 C s 352 16.212124 15 C py 494 15.528300 20 C s 404 -14.970966 17 C s Vector 216 Occ=0.000000D+00 E= 7.481393D-01 MO Center= -3.1D-01, -4.2D-01, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 19.431237 16 C s 64 -14.861302 3 C s 464 -13.662704 19 C s 352 13.523971 15 C py 494 12.245315 20 C s 344 -11.411235 15 C s 34 10.620666 2 C s 4 -10.513284 1 C s 351 10.371599 15 C px 154 10.274640 6 C s Vector 217 Occ=0.000000D+00 E= 7.518808D-01 MO Center= -3.6D-02, -1.6D+00, -2.1D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 9.766689 18 C s 94 -8.311367 4 C s 344 7.019738 15 C s 351 4.854885 15 C px 588 -4.797065 25 N py 464 -4.452926 19 C s 700 -4.460590 29 C s 670 4.144261 28 C s 640 -4.106201 27 C s 278 3.978248 12 C py Vector 218 Occ=0.000000D+00 E= 7.565245D-01 MO Center= 2.2D-01, -7.4D-02, -8.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 24.967409 16 C s 404 -22.237126 17 C s 352 14.338250 15 C py 270 -13.431230 12 C s 351 13.175025 15 C px 502 -13.064559 20 C py 124 -12.580545 5 C s 441 -12.517868 18 C px 494 11.334985 20 C s 4 -10.521000 1 C s Vector 219 Occ=0.000000D+00 E= 7.648327D-01 MO Center= -1.2D-01, -6.0D-02, -3.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 28.595243 20 C s 374 27.267716 16 C s 464 -26.857860 19 C s 434 24.092525 18 C s 404 -22.071157 17 C s 352 21.158588 15 C py 270 -20.401916 12 C s 94 -17.557847 4 C s 502 -12.519191 20 C py 472 -10.872706 19 C py Vector 220 Occ=0.000000D+00 E= 7.729956D-01 MO Center= -6.0D-02, 4.7D-03, -1.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 22.597970 17 C s 374 -20.015719 16 C s 464 -17.944940 19 C s 351 -17.097265 15 C px 441 16.271897 18 C px 494 15.781214 20 C s 277 8.778564 12 C px 132 6.812429 5 C py 381 -6.624214 16 C px 411 6.070417 17 C px Vector 221 Occ=0.000000D+00 E= 7.756262D-01 MO Center= 3.9D-01, 3.2D+00, 5.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 19.805119 19 C s 494 -18.565279 20 C s 344 10.411500 15 C s 434 -6.814696 18 C s 501 6.158733 20 C px 441 -5.908763 18 C px 351 5.421369 15 C px 352 -5.347657 15 C py 374 -5.007112 16 C s 382 4.539897 16 C py Vector 222 Occ=0.000000D+00 E= 7.959989D-01 MO Center= 2.0D-01, 1.2D+00, -4.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -14.952467 17 C s 344 -14.794821 15 C s 270 13.698060 12 C s 434 12.964525 18 C s 374 11.918262 16 C s 411 -7.422153 17 C px 464 -7.383316 19 C s 352 -7.020592 15 C py 381 5.552456 16 C px 472 -5.537368 19 C py Vector 223 Occ=0.000000D+00 E= 8.033431D-01 MO Center= 1.0D-01, -2.6D-01, -8.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 27.771488 20 C s 464 -24.804911 19 C s 351 -22.431068 15 C px 441 15.141696 18 C px 374 -14.221052 16 C s 471 11.474044 19 C px 501 -11.434010 20 C px 404 9.949224 17 C s 381 -9.209367 16 C px 412 -9.017665 17 C py Vector 224 Occ=0.000000D+00 E= 8.091105D-01 MO Center= 3.9D-01, 3.6D+00, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 21.108759 12 C s 344 -18.339052 15 C s 434 14.887379 18 C s 404 -11.655656 17 C s 352 -11.278695 15 C py 464 -9.292293 19 C s 374 6.869185 16 C s 124 6.541375 5 C s 411 -6.285622 17 C px 494 6.129778 20 C s Vector 225 Occ=0.000000D+00 E= 8.205909D-01 MO Center= -7.3D-02, -3.8D-01, 1.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -22.265122 17 C s 94 20.786432 4 C s 344 -20.334163 15 C s 270 19.531586 12 C s 374 18.738806 16 C s 124 -17.429681 5 C s 434 17.084094 18 C s 154 12.316858 6 C s 4 -12.004503 1 C s 64 -11.941238 3 C s Vector 226 Occ=0.000000D+00 E= 8.244299D-01 MO Center= -2.3D-02, -1.4D+00, -3.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 25.957524 12 C s 344 -22.583737 15 C s 464 -15.776429 19 C s 434 15.630681 18 C s 124 14.804783 5 C s 352 -13.786053 15 C py 494 10.461645 20 C s 300 -8.237995 13 N s 278 -8.187559 12 C py 154 -7.967790 6 C s Vector 227 Occ=0.000000D+00 E= 8.356233D-01 MO Center= -6.1D-01, -9.0D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 -18.911286 5 C s 94 17.928332 4 C s 154 11.809383 6 C s 64 -11.290814 3 C s 34 10.527008 2 C s 4 -10.451886 1 C s 441 10.490030 18 C px 351 -9.663574 15 C px 374 -8.549788 16 C s 502 8.272464 20 C py Vector 228 Occ=0.000000D+00 E= 8.389625D-01 MO Center= -2.3D-01, -2.7D+00, -2.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 9.070728 18 C s 278 6.728854 12 C py 94 -5.545758 4 C s 154 -4.227227 6 C s 132 4.074328 5 C py 610 3.803916 26 C s 580 -3.724170 25 N s 494 -3.382434 20 C s 382 3.253650 16 C py 411 -3.207738 17 C px Vector 229 Occ=0.000000D+00 E= 8.437460D-01 MO Center= 2.8D-01, -1.1D+00, -1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 21.686401 5 C s 494 -15.045732 20 C s 94 -13.110903 4 C s 464 12.737227 19 C s 154 -10.925118 6 C s 441 -10.574562 18 C px 34 -9.729772 2 C s 4 9.435885 1 C s 351 9.306667 15 C px 270 8.987054 12 C s Vector 230 Occ=0.000000D+00 E= 8.538315D-01 MO Center= -2.0D-01, -2.2D+00, 4.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 22.829055 5 C s 94 -19.196545 4 C s 464 -15.766241 19 C s 404 14.708476 17 C s 154 -13.947207 6 C s 374 -13.922898 16 C s 494 13.432250 20 C s 64 11.588566 3 C s 34 -10.026277 2 C s 4 9.720501 1 C s Vector 231 Occ=0.000000D+00 E= 8.623187D-01 MO Center= -1.9D-01, -1.3D+00, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 25.048117 12 C s 434 18.405112 18 C s 352 -17.499265 15 C py 344 -12.545461 15 C s 442 -9.247501 18 C py 580 -7.003795 25 N s 588 -6.821366 25 N py 124 6.714411 5 C s 154 -5.279457 6 C s 300 -5.056355 13 N s Vector 232 Occ=0.000000D+00 E= 8.757750D-01 MO Center= 4.0D-02, 3.0D+00, -3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 8.223516 12 C s 94 6.045955 4 C s 352 -5.709324 15 C py 502 4.937528 20 C py 434 4.202841 18 C s 64 -3.795076 3 C s 441 3.623692 18 C px 351 -3.586171 15 C px 344 -3.527682 15 C s 471 3.049176 19 C px Vector 233 Occ=0.000000D+00 E= 8.835374D-01 MO Center= -2.1D-01, -1.8D+00, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 -9.056960 5 C s 94 8.395430 4 C s 494 -7.775321 20 C s 154 7.001043 6 C s 277 -6.756505 12 C px 64 -6.222425 3 C s 374 5.729228 16 C s 132 -5.649443 5 C py 441 5.086315 18 C px 102 4.164369 4 C py Vector 234 Occ=0.000000D+00 E= 8.856278D-01 MO Center= -2.6D-01, -2.6D+00, 4.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 11.688100 18 C py 270 11.200701 12 C s 352 -7.185804 15 C py 404 -6.354106 17 C s 472 -5.987689 19 C py 374 5.328294 16 C s 580 5.290290 25 N s 124 4.964598 5 C s 412 -4.706600 17 C py 464 -4.581341 19 C s Vector 235 Occ=0.000000D+00 E= 9.053461D-01 MO Center= 4.8D-01, 3.6D+00, 1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 10.764976 5 C s 270 9.512403 12 C s 344 -9.125252 15 C s 464 -7.121676 19 C s 494 6.302421 20 C s 94 6.249864 4 C s 404 -4.876279 17 C s 154 -4.807908 6 C s 434 4.790347 18 C s 64 -4.450325 3 C s Vector 236 Occ=0.000000D+00 E= 9.120486D-01 MO Center= -7.5D-02, 1.4D+00, -2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -4.043443 6 C s 132 3.736103 5 C py 94 2.977937 4 C s 270 2.555208 12 C s 374 -2.477785 16 C s 277 2.395297 12 C px 64 -2.359110 3 C s 494 2.104580 20 C s 404 2.010483 17 C s 670 -1.927228 28 C s Vector 237 Occ=0.000000D+00 E= 9.199219D-01 MO Center= 2.3D-01, 1.5D+00, 1.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 15.765033 12 C s 154 -8.931615 6 C s 124 8.321124 5 C s 344 -7.798031 15 C s 352 -7.756906 15 C py 494 -6.982840 20 C s 64 -6.648629 3 C s 94 6.205750 4 C s 464 4.858343 19 C s 442 -4.761529 18 C py Vector 238 Occ=0.000000D+00 E= 9.238781D-01 MO Center= 3.8D-01, 2.1D+00, 2.2D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 7.237158 12 C s 352 -4.539604 15 C py 374 -3.973117 16 C s 464 3.946950 19 C s 154 -3.629685 6 C s 494 -3.626695 20 C s 94 3.199958 4 C s 502 3.092502 20 C py 132 2.634845 5 C py 404 2.611951 17 C s Vector 239 Occ=0.000000D+00 E= 9.282069D-01 MO Center= -9.8D-02, -1.1D+00, 2.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 6.390467 20 C s 464 -6.060316 19 C s 278 -5.646344 12 C py 154 4.569311 6 C s 344 -3.695484 15 C s 132 -3.676994 5 C py 382 -3.112838 16 C py 404 -3.110902 17 C s 351 -3.058737 15 C px 102 -2.756939 4 C py Vector 240 Occ=0.000000D+00 E= 9.450645D-01 MO Center= -1.6D-01, 2.4D+00, -8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.901309 12 C s 278 -4.336584 12 C py 344 -4.268622 15 C s 352 -4.047147 15 C py 124 3.655316 5 C s 464 -2.759285 19 C s 300 -2.672791 13 N s 494 2.517357 20 C s 64 2.334653 3 C s 472 -2.114709 19 C py Vector 241 Occ=0.000000D+00 E= 9.572488D-01 MO Center= -5.6D-01, -4.0D+00, -8.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 7.697747 12 C s 352 -7.165845 15 C py 278 -4.910566 12 C py 494 -2.689659 20 C s 344 -2.653679 15 C s 132 -2.528754 5 C py 154 2.069113 6 C s 434 -1.843969 18 C s 240 -1.824075 11 N s 381 -1.701381 16 C px Vector 242 Occ=0.000000D+00 E= 9.831055D-01 MO Center= 1.8D-01, 2.2D+00, -3.6D-03, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 -7.796210 15 C py 270 7.147522 12 C s 442 -5.263005 18 C py 494 -4.371455 20 C s 374 -4.088065 16 C s 404 3.831099 17 C s 278 -3.672678 12 C py 94 3.554349 4 C s 382 3.458838 16 C py 640 -2.964406 27 C s Vector 243 Occ=0.000000D+00 E= 9.877151D-01 MO Center= -5.2D-01, -7.8D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 12.082914 12 C s 434 12.059722 18 C s 352 -6.632190 15 C py 442 -5.718409 18 C py 374 5.444238 16 C s 344 -5.089022 15 C s 404 -4.730836 17 C s 580 -4.392342 25 N s 277 -4.232927 12 C px 102 4.150257 4 C py Vector 244 Occ=0.000000D+00 E= 9.963837D-01 MO Center= -5.8D-01, -5.5D+00, 1.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 677 4.901412 28 C px 648 -4.227382 27 C py 351 4.047853 15 C px 708 4.066268 29 C py 610 3.916647 26 C s 647 3.732215 27 C px 700 -3.693311 29 C s 494 -3.577454 20 C s 678 3.280951 28 C py 441 -3.190748 18 C px Vector 245 Occ=0.000000D+00 E= 9.995042D-01 MO Center= -2.9D-01, -9.2D-01, -5.1D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 12.568477 20 C s 344 -9.474025 15 C s 464 -8.707163 19 C s 434 7.967863 18 C s 442 -6.545607 18 C py 404 -5.998251 17 C s 374 5.444199 16 C s 670 -5.267925 28 C s 124 5.213679 5 C s 708 -5.057839 29 C py Vector 246 Occ=0.000000D+00 E= 1.007784D+00 MO Center= 1.4D-01, -2.4D-01, 4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 -4.239529 19 C s 441 3.982928 18 C px 640 -3.910146 27 C s 443 3.667517 18 C pz 700 -3.210580 29 C s 670 3.106498 28 C s 404 2.881636 17 C s 610 2.817200 26 C s 618 -2.712134 26 C py 471 2.453179 19 C px Vector 247 Occ=0.000000D+00 E= 1.024477D+00 MO Center= -2.9D-01, 7.7D-01, -8.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -9.934220 6 C s 64 9.878497 3 C s 102 -7.314802 4 C py 494 -6.390409 20 C s 34 -6.300196 2 C s 124 6.145266 5 C s 404 -6.105042 17 C s 132 5.551346 5 C py 374 5.466222 16 C s 351 5.093711 15 C px Vector 248 Occ=0.000000D+00 E= 1.033001D+00 MO Center= 3.7D-01, 3.5D+00, -7.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 8.597794 5 C s 64 -7.511713 3 C s 270 7.255873 12 C s 344 -5.545620 15 C s 101 -4.894717 4 C px 102 4.565482 4 C py 352 -4.361950 15 C py 94 4.327573 4 C s 434 4.065294 18 C s 300 -4.040762 13 N s Vector 249 Occ=0.000000D+00 E= 1.040176D+00 MO Center= -7.8D-03, -1.3D+00, 5.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 13.263449 16 C s 351 10.232658 15 C px 277 -8.147094 12 C px 404 -7.652842 17 C s 580 5.311618 25 N s 472 -4.277690 19 C py 494 -4.274437 20 C s 132 -3.909358 5 C py 700 -3.534070 29 C s 471 -3.447382 19 C px Vector 250 Occ=0.000000D+00 E= 1.047397D+00 MO Center= -5.7D-02, 1.1D+00, -8.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.785355 12 C s 404 -3.596697 17 C s 610 -3.540161 26 C s 441 -2.961897 18 C px 670 -2.868922 28 C s 352 -2.776629 15 C py 640 2.762061 27 C s 472 -2.542943 19 C py 580 2.285330 25 N s 471 -2.270437 19 C px Vector 251 Occ=0.000000D+00 E= 1.058029D+00 MO Center= 2.2D-01, 2.1D+00, 7.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 12.693908 15 C px 494 -11.557926 20 C s 64 -8.541243 3 C s 277 -7.851755 12 C px 102 7.646956 4 C py 374 7.251317 16 C s 464 6.397613 19 C s 132 -5.912247 5 C py 154 5.453719 6 C s 381 4.516693 16 C px Vector 252 Occ=0.000000D+00 E= 1.070228D+00 MO Center= 3.9D-01, 2.5D+00, 2.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 -5.652418 15 C px 344 5.367203 15 C s 464 -5.238825 19 C s 441 4.854928 18 C px 374 -4.810370 16 C s 277 4.633849 12 C px 404 3.749254 17 C s 102 -3.272266 4 C py 381 -3.172330 16 C px 494 2.978408 20 C s Vector 253 Occ=0.000000D+00 E= 1.076500D+00 MO Center= 3.6D-01, 2.4D+00, 2.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 8.640179 12 C s 344 -8.210221 15 C s 404 -7.658828 17 C s 382 -5.636014 16 C py 64 5.353977 3 C s 162 -5.213639 6 C py 11 4.763013 1 C px 278 -4.595849 12 C py 351 -4.498787 15 C px 240 -4.195793 11 N s Vector 254 Occ=0.000000D+00 E= 1.080495D+00 MO Center= -1.4D-01, -3.0D-01, -3.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 -10.766207 15 C px 64 9.937166 3 C s 154 -7.464912 6 C s 102 -7.412074 4 C py 494 6.857827 20 C s 382 -6.192234 16 C py 434 -5.754625 18 C s 132 5.060523 5 C py 412 -4.822191 17 C py 502 4.586757 20 C py Vector 255 Occ=0.000000D+00 E= 1.094487D+00 MO Center= -3.9D-01, -2.7D+00, -1.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 700 5.750984 29 C s 102 5.634291 4 C py 678 -5.587141 28 C py 132 -4.846833 5 C py 277 -4.846170 12 C px 648 4.702996 27 C py 270 -4.437628 12 C s 670 -4.299331 28 C s 728 4.286468 30 H s 610 -4.162664 26 C s Vector 256 Occ=0.000000D+00 E= 1.095750D+00 MO Center= -3.1D-01, -1.7D+00, -4.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 9.768073 12 C s 464 -8.679254 19 C s 102 -7.241725 4 C py 441 6.780407 18 C px 352 -6.645483 15 C py 351 -5.975080 15 C px 277 5.648443 12 C px 610 -5.378972 26 C s 64 4.993383 3 C s 640 4.986311 27 C s Vector 257 Occ=0.000000D+00 E= 1.100705D+00 MO Center= 3.3D-01, 3.5D+00, -3.4D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 14.380468 4 C py 132 -14.328310 5 C py 351 12.950596 15 C px 494 -11.601828 20 C s 374 10.912081 16 C s 154 10.559390 6 C s 4 -10.119583 1 C s 64 -9.242234 3 C s 41 9.067861 2 C px 72 8.581478 3 C py Vector 258 Occ=0.000000D+00 E= 1.106023D+00 MO Center= 9.1D-02, 2.6D+00, -2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 10.881237 5 C s 34 -8.615494 2 C s 344 5.013794 15 C s 270 -4.886832 12 C s 72 4.862281 3 C py 101 -4.801179 4 C px 352 3.962104 15 C py 278 3.733214 12 C py 404 -3.451249 17 C s 94 -3.400928 4 C s Vector 259 Occ=0.000000D+00 E= 1.115344D+00 MO Center= 1.3D-01, -1.5D+00, 3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 10.764011 18 C px 404 9.477478 17 C s 434 -8.945968 18 C s 412 -7.675069 17 C py 464 -7.272918 19 C s 374 5.975283 16 C s 494 -5.773695 20 C s 270 5.550344 12 C s 278 -5.108038 12 C py 472 4.836046 19 C py Vector 260 Occ=0.000000D+00 E= 1.122475D+00 MO Center= 9.3D-02, 1.3D+00, -2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -12.024665 6 C s 132 11.371841 5 C py 278 9.370632 12 C py 270 -7.286791 12 C s 404 6.256289 17 C s 124 -5.937897 5 C s 352 5.640251 15 C py 434 5.651391 18 C s 441 5.367006 18 C px 300 5.270189 13 N s Vector 261 Occ=0.000000D+00 E= 1.126525D+00 MO Center= 1.2D-01, 1.8D+00, 2.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 15.170547 5 C py 154 -14.275762 6 C s 102 -8.350799 4 C py 278 7.875787 12 C py 277 7.252134 12 C px 64 6.812257 3 C s 344 6.798638 15 C s 131 6.215073 5 C px 404 5.547387 17 C s 124 -4.599559 5 C s Vector 262 Occ=0.000000D+00 E= 1.130126D+00 MO Center= -3.8D-02, 1.3D+00, -2.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 -7.420358 18 C s 344 7.197184 15 C s 464 3.051928 19 C s 381 -2.999646 16 C px 411 2.762662 17 C px 471 -2.584366 19 C px 278 2.404528 12 C py 374 -2.201581 16 C s 124 -2.160622 5 C s 277 2.058177 12 C px Vector 263 Occ=0.000000D+00 E= 1.132206D+00 MO Center= -1.4D-01, -4.1D-02, 4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 610 4.726159 26 C s 640 -4.416656 27 C s 344 4.364635 15 C s 670 4.030970 28 C s 124 -3.436787 5 C s 434 -3.136696 18 C s 700 -2.823029 29 C s 648 -2.468939 27 C py 381 -2.366279 16 C px 94 2.279174 4 C s Vector 264 Occ=0.000000D+00 E= 1.135197D+00 MO Center= -2.7D-01, -2.5D+00, 3.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.251422 15 C s 434 -2.884823 18 C s 270 -2.312456 12 C s 464 2.199718 19 C s 471 -2.130127 19 C px 278 2.052165 12 C py 441 -2.001818 18 C px 102 1.906483 4 C py 124 -1.859490 5 C s 64 -1.782107 3 C s Vector 265 Occ=0.000000D+00 E= 1.138802D+00 MO Center= 1.8D-02, -1.7D+00, -4.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 8.320742 15 C s 442 7.235480 18 C py 434 -4.788995 18 C s 278 4.642272 12 C py 124 -4.469417 5 C s 472 -4.324229 19 C py 700 4.059482 29 C s 404 -3.176111 17 C s 588 2.638050 25 N py 580 2.328991 25 N s Vector 266 Occ=0.000000D+00 E= 1.148000D+00 MO Center= 7.8D-02, 2.2D+00, -1.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 6.376108 5 C py 278 5.623181 12 C py 94 5.561043 4 C s 131 4.730565 5 C px 162 4.726855 6 C py 352 4.400274 15 C py 11 -4.243846 1 C px 71 -4.223252 3 C px 351 -4.240589 15 C px 101 3.655472 4 C px Vector 267 Occ=0.000000D+00 E= 1.152449D+00 MO Center= -3.1D-02, 4.6D-01, 3.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 -10.374155 15 C py 270 9.895773 12 C s 278 -7.626361 12 C py 344 -6.305713 15 C s 94 5.448611 4 C s 102 -3.458389 4 C py 374 -3.309961 16 C s 71 -2.617469 3 C px 382 2.548992 16 C py 196 -2.535830 8 H s Vector 268 Occ=0.000000D+00 E= 1.159106D+00 MO Center= 6.6D-01, 3.4D+00, 6.5D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 15.318317 5 C px 101 13.709483 4 C px 162 11.582846 6 C py 72 -10.972347 3 C py 64 9.177289 3 C s 11 -8.991746 1 C px 102 -8.870595 4 C py 41 -8.597614 2 C px 154 -6.741770 6 C s 441 6.275693 18 C px Vector 269 Occ=0.000000D+00 E= 1.164506D+00 MO Center= -7.1D-01, -2.1D+00, -4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 7.843389 16 C px 494 7.411018 20 C s 411 -6.920072 17 C px 502 -6.129666 20 C py 472 -6.022391 19 C py 64 -5.774458 3 C s 434 5.652671 18 C s 412 5.510641 17 C py 464 -5.478108 19 C s 670 5.467730 28 C s Vector 270 Occ=0.000000D+00 E= 1.168699D+00 MO Center= 5.9D-01, -2.2D-01, 2.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 11.731919 18 C s 374 11.456425 16 C s 270 -11.064604 12 C s 102 10.664415 4 C py 352 10.416138 15 C py 64 -9.393168 3 C s 471 8.637655 19 C px 278 7.759604 12 C py 404 -7.551013 17 C s 501 -7.330194 20 C px Vector 271 Occ=0.000000D+00 E= 1.175562D+00 MO Center= 3.8D-02, 2.3D-01, -3.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 610 5.954198 26 C s 700 -5.857183 29 C s 640 -5.290121 27 C s 374 -4.728327 16 C s 670 4.430436 28 C s 464 4.288469 19 C s 434 -4.244176 18 C s 154 3.872550 6 C s 441 -3.796577 18 C px 278 -3.453940 12 C py Vector 272 Occ=0.000000D+00 E= 1.180102D+00 MO Center= -9.4D-02, 5.0D-01, -1.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 -9.685698 19 C s 434 9.280307 18 C s 352 9.143447 15 C py 374 8.094785 16 C s 441 7.689986 18 C px 700 6.305968 29 C s 494 5.917626 20 C s 471 5.596398 19 C px 610 -5.512644 26 C s 270 -5.456334 12 C s Vector 273 Occ=0.000000D+00 E= 1.189848D+00 MO Center= -1.6D-01, -1.7D+00, 2.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.547328 5 C py 154 -8.347508 6 C s 381 7.827654 16 C px 412 7.375105 17 C py 434 7.101526 18 C s 441 -6.427864 18 C px 278 6.153060 12 C py 352 6.079753 15 C py 494 6.003612 20 C s 502 -5.579039 20 C py Vector 274 Occ=0.000000D+00 E= 1.197385D+00 MO Center= 1.3D-01, 1.0D+00, -6.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 10.764150 12 C py 132 9.412493 5 C py 344 8.445383 15 C s 154 -7.898917 6 C s 374 -6.599234 16 C s 404 5.883564 17 C s 277 5.850429 12 C px 442 -4.973126 18 C py 464 4.931492 19 C s 124 -4.614534 5 C s Vector 275 Occ=0.000000D+00 E= 1.204787D+00 MO Center= -2.9D-01, -2.6D+00, -6.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 6.473819 19 C s 472 5.241926 19 C py 352 5.039646 15 C py 442 -4.507406 18 C py 154 -3.995960 6 C s 270 -3.952914 12 C s 502 3.891493 20 C py 411 3.657238 17 C px 382 -3.319324 16 C py 501 -2.936984 20 C px Vector 276 Occ=0.000000D+00 E= 1.207841D+00 MO Center= 8.9D-02, -1.3D+00, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.348099 15 C s 404 10.947266 17 C s 442 -8.978764 18 C py 434 -8.214303 18 C s 374 -7.260515 16 C s 270 -6.990915 12 C s 464 6.659336 19 C s 494 -6.531402 20 C s 471 -5.349753 19 C px 412 4.842068 17 C py Vector 277 Occ=0.000000D+00 E= 1.217315D+00 MO Center= 5.6D-01, 4.1D+00, 3.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 24.561849 4 C s 124 -24.405828 5 C s 4 -19.192804 1 C s 34 18.138244 2 C s 154 13.465748 6 C s 101 11.835562 4 C px 131 11.780989 5 C px 64 -11.660884 3 C s 42 -10.807360 2 C py 12 10.565024 1 C py Vector 278 Occ=0.000000D+00 E= 1.232236D+00 MO Center= 2.2D-01, 7.0D-01, 4.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 9.032269 18 C py 94 -6.983079 4 C s 124 5.783094 5 C s 374 4.657243 16 C s 412 -4.643225 17 C py 278 4.605566 12 C py 404 -4.490324 17 C s 4 4.317826 1 C s 34 -3.928225 2 C s 464 -3.796981 19 C s Vector 279 Occ=0.000000D+00 E= 1.239852D+00 MO Center= -2.5D-01, -2.6D+00, 1.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 6.119224 18 C s 278 5.909414 12 C py 374 4.678010 16 C s 494 4.011821 20 C s 154 -3.971201 6 C s 132 3.897417 5 C py 404 -3.484343 17 C s 464 -3.264697 19 C s 124 2.500717 5 C s 411 -2.481071 17 C px Vector 280 Occ=0.000000D+00 E= 1.241638D+00 MO Center= -1.4D-01, 3.2D+00, 2.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.074678 15 C s 278 4.228050 12 C py 131 3.728898 5 C px 132 3.582386 5 C py 154 -2.690671 6 C s 670 2.475340 28 C s 270 -2.402373 12 C s 352 2.080732 15 C py 411 2.069108 17 C px 374 -1.992173 16 C s Vector 281 Occ=0.000000D+00 E= 1.246885D+00 MO Center= 1.1D-01, 8.2D-01, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 19.580097 15 C s 278 14.387722 12 C py 464 7.521046 19 C s 132 6.873059 5 C py 494 -6.746750 20 C s 94 -6.485778 4 C s 154 -5.845521 6 C s 102 5.783622 4 C py 404 5.752291 17 C s 434 -4.922838 18 C s Vector 282 Occ=0.000000D+00 E= 1.252520D+00 MO Center= -8.1D-02, 9.4D-02, 1.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 8.507699 17 C s 442 -8.497124 18 C py 374 -8.002964 16 C s 94 -7.442589 4 C s 351 -6.500681 15 C px 344 6.362950 15 C s 131 -5.961327 5 C px 472 5.978571 19 C py 411 5.147458 17 C px 277 4.288837 12 C px Vector 283 Occ=0.000000D+00 E= 1.257652D+00 MO Center= -5.8D-03, -6.1D-01, -1.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 6.920270 19 C s 344 6.187654 15 C s 442 -5.521789 18 C py 472 5.315530 19 C py 102 5.231527 4 C py 670 -5.239225 28 C s 94 -4.354633 4 C s 640 4.159618 27 C s 131 -3.944143 5 C px 502 3.766051 20 C py Vector 284 Occ=0.000000D+00 E= 1.263347D+00 MO Center= 1.0D-01, 1.7D+00, -2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 9.955556 4 C s 351 9.191997 15 C px 131 7.692610 5 C px 441 -7.549188 18 C px 101 7.244933 4 C px 124 -6.725762 5 C s 494 -6.385147 20 C s 12 5.854290 1 C py 34 5.844023 2 C s 64 -5.565640 3 C s Vector 285 Occ=0.000000D+00 E= 1.267155D+00 MO Center= 6.8D-01, 4.6D+00, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 3.156633 4 C s 124 -2.763031 5 C s 101 2.657920 4 C px 154 2.284422 6 C s 344 -2.274174 15 C s 277 -2.255365 12 C px 4 -2.209590 1 C s 351 2.097565 15 C px 34 2.057099 2 C s 404 -1.987973 17 C s Vector 286 Occ=0.000000D+00 E= 1.279076D+00 MO Center= -1.0D-01, -1.0D+00, 5.1D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 7.142617 18 C px 351 -5.845414 15 C px 344 -5.712581 15 C s 494 5.464345 20 C s 464 -5.240999 19 C s 404 4.239427 17 C s 64 4.204141 3 C s 102 -4.078433 4 C py 501 -3.409854 20 C px 472 3.301717 19 C py Vector 287 Occ=0.000000D+00 E= 1.282692D+00 MO Center= -3.1D-01, -2.4D+00, -4.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 3.050202 12 C py 102 2.697843 4 C py 344 2.202493 15 C s 441 -2.170135 18 C px 670 -2.021910 28 C s 94 -1.849619 4 C s 352 1.781615 15 C py 64 -1.562298 3 C s 381 1.528177 16 C px 412 1.488129 17 C py Vector 288 Occ=0.000000D+00 E= 1.287343D+00 MO Center= 2.7D-01, 1.7D+00, -8.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 9.840946 15 C s 124 9.607141 5 C s 374 -8.448828 16 C s 351 -7.384760 15 C px 404 7.311544 17 C s 434 -7.139312 18 C s 101 -6.636416 4 C px 441 6.656198 18 C px 381 -5.580375 16 C px 94 -5.143776 4 C s Vector 289 Occ=0.000000D+00 E= 1.292673D+00 MO Center= 3.8D-01, 2.0D+00, 2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.906563 15 C s 270 -5.049794 12 C s 404 4.806815 17 C s 374 -4.126915 16 C s 94 -4.067499 4 C s 124 3.733279 5 C s 434 -3.725128 18 C s 464 3.239587 19 C s 101 -3.092781 4 C px 34 -2.872929 2 C s Vector 290 Occ=0.000000D+00 E= 1.294482D+00 MO Center= 2.5D-01, 9.7D-01, -1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 -9.010979 18 C px 351 8.412439 15 C px 494 -6.631833 20 C s 412 6.208669 17 C py 464 6.092598 19 C s 270 5.601253 12 C s 352 -5.561817 15 C py 344 -5.458060 15 C s 382 5.233992 16 C py 124 -4.627565 5 C s Vector 291 Occ=0.000000D+00 E= 1.300293D+00 MO Center= -1.4D-01, -1.3D+00, -2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 16.996823 12 C s 352 -12.269656 15 C py 344 -9.103546 15 C s 278 -7.580220 12 C py 434 -6.771241 18 C s 351 -6.681041 15 C px 374 -6.385405 16 C s 580 3.997175 25 N s 588 3.726312 25 N py 277 3.631454 12 C px Vector 292 Occ=0.000000D+00 E= 1.305565D+00 MO Center= -1.9D-01, 1.6D+00, -2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 9.134257 15 C px 441 -6.572028 18 C px 374 6.193663 16 C s 270 -5.575321 12 C s 102 -5.452230 4 C py 64 4.939114 3 C s 131 4.667132 5 C px 240 -4.501526 11 N s 502 -4.360129 20 C py 434 -4.222117 18 C s Vector 293 Occ=0.000000D+00 E= 1.310551D+00 MO Center= -1.5D-01, -4.6D-01, -3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 11.116927 15 C px 270 -8.782679 12 C s 441 -8.635095 18 C px 412 6.846449 17 C py 502 -6.686717 20 C py 472 -6.594878 19 C py 381 6.541072 16 C px 374 6.096535 16 C s 404 -4.105066 17 C s 471 -3.953616 19 C px Vector 294 Occ=0.000000D+00 E= 1.329285D+00 MO Center= -4.5D-02, 8.4D-02, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 7.083957 15 C s 278 4.709794 12 C py 434 -4.316704 18 C s 131 3.783584 5 C px 124 -3.198744 5 C s 101 2.610454 4 C px 700 2.362382 29 C s 381 -2.131605 16 C px 162 1.927532 6 C py 352 1.844239 15 C py Vector 295 Occ=0.000000D+00 E= 1.331517D+00 MO Center= -4.3D-01, -3.1D+00, -1.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 5.900556 18 C s 640 4.985516 27 C s 442 -4.419609 18 C py 374 -4.203512 16 C s 588 -4.024120 25 N py 404 3.996236 17 C s 494 3.728561 20 C s 270 3.685798 12 C s 344 -3.599089 15 C s 580 -3.173093 25 N s Vector 296 Occ=0.000000D+00 E= 1.333114D+00 MO Center= -3.6D-01, -3.5D+00, 9.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 5.096449 18 C s 670 4.323178 28 C s 442 -4.128452 18 C py 464 3.989794 19 C s 374 3.927191 16 C s 588 -3.829165 25 N py 494 -3.806657 20 C s 404 -3.114225 17 C s 344 -2.912621 15 C s 580 -2.818948 25 N s Vector 297 Occ=0.000000D+00 E= 1.354517D+00 MO Center= -6.6D-02, 8.5D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 9.949844 15 C s 278 6.725491 12 C py 102 5.505138 4 C py 64 -5.188815 3 C s 94 -4.392982 4 C s 270 3.384805 12 C s 434 -2.907463 18 C s 442 2.579375 18 C py 618 2.166059 26 C py 501 2.022054 20 C px Vector 298 Occ=0.000000D+00 E= 1.360070D+00 MO Center= 1.3D-01, 1.6D+00, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 7.786066 15 C s 64 -5.464510 3 C s 102 4.380397 4 C py 351 4.294153 15 C px 278 4.079512 12 C py 494 -3.276260 20 C s 277 -3.221549 12 C px 404 -3.190677 17 C s 442 3.037638 18 C py 34 2.945569 2 C s Vector 299 Occ=0.000000D+00 E= 1.361931D+00 MO Center= -5.5D-01, -3.8D+00, 3.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.527700 15 C s 610 -5.472585 26 C s 700 -5.419092 29 C s 270 5.210783 12 C s 64 -4.031289 3 C s 352 -3.659813 15 C py 670 3.601369 28 C s 102 3.315471 4 C py 434 -3.191072 18 C s 640 3.038150 27 C s Vector 300 Occ=0.000000D+00 E= 1.375333D+00 MO Center= -6.6D-02, -1.6D+00, -1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.444719 4 C px 344 4.266984 15 C s 124 -4.079981 5 C s 131 3.819927 5 C px 154 -3.622998 6 C s 94 2.835778 4 C s 704 2.769288 29 C px 614 2.625055 26 C px 64 2.118578 3 C s 677 2.119309 28 C px Vector 301 Occ=0.000000D+00 E= 1.378481D+00 MO Center= 5.4D-01, 3.3D+00, 3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.921259 3 C s 154 -4.513528 6 C s 464 -3.993755 19 C s 131 3.933291 5 C px 344 3.625020 15 C s 441 3.045792 18 C px 412 -2.917687 17 C py 102 -2.798279 4 C py 101 2.627242 4 C px 94 2.612944 4 C s Vector 302 Occ=0.000000D+00 E= 1.385340D+00 MO Center= 2.4D-01, 1.4D+00, 1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 6.719193 19 C s 64 -6.030584 3 C s 441 -5.399545 18 C px 351 4.523471 15 C px 154 4.273994 6 C s 412 3.974120 17 C py 494 -3.641250 20 C s 382 3.508006 16 C py 102 3.323930 4 C py 471 -2.764640 19 C px Vector 303 Occ=0.000000D+00 E= 1.399937D+00 MO Center= -2.8D-01, -1.7D+00, -4.4D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 13.116138 15 C s 270 -7.402772 12 C s 278 5.457107 12 C py 124 -5.426093 5 C s 464 5.144695 19 C s 494 -4.644159 20 C s 154 4.487004 6 C s 434 -4.470222 18 C s 404 3.578667 17 C s 352 3.474706 15 C py Vector 304 Occ=0.000000D+00 E= 1.403738D+00 MO Center= -8.2D-02, 1.2D+00, -7.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 9.287054 12 C py 102 7.268818 4 C py 494 -6.606799 20 C s 154 -6.433555 6 C s 404 6.273177 17 C s 270 5.442539 12 C s 94 -5.236318 4 C s 248 5.100677 11 N py 344 4.801035 15 C s 464 4.749366 19 C s Vector 305 Occ=0.000000D+00 E= 1.410424D+00 MO Center= 2.1D-02, 4.2D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 6.331265 19 C s 404 -5.547991 17 C s 374 -5.376685 16 C s 441 -5.390854 18 C px 344 3.976474 15 C s 494 3.063354 20 C s 154 2.920469 6 C s 471 -2.916159 19 C px 443 -2.605874 18 C pz 131 -2.477318 5 C px Vector 306 Occ=0.000000D+00 E= 1.419738D+00 MO Center= -3.8D-02, 1.9D-01, 4.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 7.149632 6 C s 464 -5.074693 19 C s 441 4.839442 18 C px 374 4.484288 16 C s 131 -4.367840 5 C px 404 4.367168 17 C s 494 -3.905235 20 C s 270 -3.680212 12 C s 132 -3.592237 5 C py 64 -3.332234 3 C s Vector 307 Occ=0.000000D+00 E= 1.424113D+00 MO Center= -7.3D-02, 1.1D+00, 1.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -6.159403 15 C s 94 5.977773 4 C s 278 -5.247728 12 C py 494 3.928686 20 C s 64 -3.791311 3 C s 351 -3.610653 15 C px 132 -3.548104 5 C py 464 -3.510763 19 C s 382 -3.394314 16 C py 154 3.326363 6 C s Vector 308 Occ=0.000000D+00 E= 1.429031D+00 MO Center= 3.4D-02, 1.1D+00, 5.9D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -4.510292 20 C s 464 4.314550 19 C s 344 3.535272 15 C s 278 2.835507 12 C py 124 -2.341516 5 C s 502 2.251706 20 C py 270 2.189342 12 C s 102 1.930966 4 C py 472 1.925567 19 C py 404 -1.799175 17 C s Vector 309 Occ=0.000000D+00 E= 1.434626D+00 MO Center= -3.0D-01, -1.3D+00, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 10.520283 16 C s 64 -6.380421 3 C s 494 -5.968303 20 C s 102 5.228339 4 C py 270 -5.121781 12 C s 351 4.788631 15 C px 352 4.345509 15 C py 278 4.011873 12 C py 464 3.586013 19 C s 404 -3.513066 17 C s Vector 310 Occ=0.000000D+00 E= 1.436705D+00 MO Center= -2.3D-01, -2.7D+00, -3.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 7.689875 16 C s 64 -6.087080 3 C s 404 -5.915590 17 C s 442 4.648134 18 C py 434 4.373527 18 C s 102 4.199859 4 C py 344 -3.612992 15 C s 94 3.587493 4 C s 412 -3.507021 17 C py 124 3.096156 5 C s Vector 311 Occ=0.000000D+00 E= 1.445099D+00 MO Center= -5.6D-02, 1.6D+00, -8.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -12.441774 4 C py 64 11.666541 3 C s 278 -8.022911 12 C py 344 -6.113053 15 C s 277 5.018954 12 C px 71 4.848484 3 C px 248 -3.736620 11 N py 471 -3.232889 19 C px 374 3.192256 16 C s 404 -3.187902 17 C s Vector 312 Occ=0.000000D+00 E= 1.453091D+00 MO Center= 5.5D-01, 3.7D+00, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 15.643004 12 C s 352 -14.635446 15 C py 278 -12.234468 12 C py 344 -11.856824 15 C s 494 -6.507582 20 C s 102 -5.308717 4 C py 4 4.855861 1 C s 374 -4.260975 16 C s 501 3.356684 20 C px 34 3.292723 2 C s Vector 313 Occ=0.000000D+00 E= 1.456409D+00 MO Center= 1.4D-01, 6.9D-01, 4.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 9.759581 20 C s 374 7.986049 16 C s 352 6.977109 15 C py 270 -6.011522 12 C s 154 5.662982 6 C s 344 -5.183346 15 C s 464 -4.963334 19 C s 502 -4.657880 20 C py 132 -4.521256 5 C py 131 -3.929818 5 C px Vector 314 Occ=0.000000D+00 E= 1.479204D+00 MO Center= 7.7D-02, 1.4D+00, -6.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 11.999112 12 C s 494 -11.655341 20 C s 352 -10.674124 15 C py 102 8.647972 4 C py 277 -8.582888 12 C px 132 -7.944042 5 C py 154 7.260663 6 C s 404 7.145112 17 C s 374 -7.073626 16 C s 94 -5.855956 4 C s Vector 315 Occ=0.000000D+00 E= 1.481623D+00 MO Center= 2.1D-01, 2.5D+00, -8.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 5.841576 6 C s 132 -5.082584 5 C py 404 -3.749321 17 C s 374 3.529869 16 C s 352 -3.300797 15 C py 277 -3.106575 12 C px 442 2.991439 18 C py 124 -2.919027 5 C s 580 2.676871 25 N s 412 -2.434307 17 C py Vector 316 Occ=0.000000D+00 E= 1.487565D+00 MO Center= -7.3D-02, -3.1D-01, -5.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.900363 15 C s 277 4.322372 12 C px 102 -4.034801 4 C py 94 3.878079 4 C s 154 -3.301840 6 C s 434 3.252629 18 C s 248 -3.000252 11 N py 494 -2.995935 20 C s 502 -2.997362 20 C py 132 2.880654 5 C py Vector 317 Occ=0.000000D+00 E= 1.495809D+00 MO Center= -3.5D-02, -7.0D-01, 6.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 8.062812 15 C s 352 -6.922242 15 C py 442 5.369379 18 C py 464 -5.372493 19 C s 270 4.122059 12 C s 472 -3.987430 19 C py 404 -3.945518 17 C s 580 3.739877 25 N s 412 -3.387489 17 C py 381 -3.255107 16 C px Vector 318 Occ=0.000000D+00 E= 1.500671D+00 MO Center= -1.9D-01, -2.2D+00, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 4.412479 19 C s 472 4.120503 19 C py 502 4.037505 20 C py 494 -3.751164 20 C s 374 3.390636 16 C s 4 -3.062044 1 C s 412 -2.928005 17 C py 382 -2.642730 16 C py 344 -2.449005 15 C s 154 2.170584 6 C s Vector 319 Occ=0.000000D+00 E= 1.511049D+00 MO Center= 2.8D-01, 3.2D+00, -2.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 13.852765 4 C py 132 -11.824041 5 C py 351 11.088061 15 C px 374 10.296626 16 C s 64 -9.203511 3 C s 4 7.805201 1 C s 277 -7.477204 12 C px 34 -6.918439 2 C s 270 -6.735163 12 C s 154 6.179720 6 C s Vector 320 Occ=0.000000D+00 E= 1.516249D+00 MO Center= -2.1D-01, -2.0D+00, 3.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 8.133967 19 C s 102 6.224598 4 C py 434 -5.118839 18 C s 494 -4.917477 20 C s 132 -4.542447 5 C py 154 4.304495 6 C s 351 4.259314 15 C px 277 -4.053082 12 C px 270 -3.484069 12 C s 352 3.388111 15 C py Vector 321 Occ=0.000000D+00 E= 1.521967D+00 MO Center= 4.7D-01, 3.3D+00, 4.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -6.009611 20 C s 464 5.786382 19 C s 102 4.255558 4 C py 344 4.219766 15 C s 64 -3.893976 3 C s 351 3.017377 15 C px 132 -2.723836 5 C py 270 -2.359125 12 C s 471 -2.221154 19 C px 501 2.078329 20 C px Vector 322 Occ=0.000000D+00 E= 1.546767D+00 MO Center= 1.6D-01, 2.7D+00, -5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 7.075349 17 C s 270 -5.676169 12 C s 494 4.627277 20 C s 352 4.580964 15 C py 154 -3.997828 6 C s 464 -3.544203 19 C s 374 -3.414471 16 C s 412 3.413797 17 C py 277 2.995266 12 C px 382 2.853038 16 C py Vector 323 Occ=0.000000D+00 E= 1.551719D+00 MO Center= 1.8D-01, 1.7D+00, -1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 6.588958 16 C s 351 5.849113 15 C px 404 -5.283378 17 C s 670 4.888386 28 C s 640 -4.800130 27 C s 132 -4.147467 5 C py 102 3.835488 4 C py 154 3.469558 6 C s 277 -3.273118 12 C px 441 -3.252393 18 C px Vector 324 Occ=0.000000D+00 E= 1.557773D+00 MO Center= 6.7D-02, 2.8D+00, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.834113 12 C s 404 -4.669517 17 C s 154 4.538010 6 C s 352 -4.558990 15 C py 494 -3.289743 20 C s 412 -2.959759 17 C py 132 -2.938155 5 C py 381 -2.732829 16 C px 328 -2.587665 14 H s 102 2.570533 4 C py Vector 325 Occ=0.000000D+00 E= 1.560247D+00 MO Center= -5.2D-01, -4.5D+00, 2.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 12.516765 27 C s 670 -12.476637 28 C s 700 6.860670 29 C s 610 -6.676632 26 C s 678 -6.098652 28 C py 647 5.583328 27 C px 648 4.976833 27 C py 677 4.267225 28 C px 669 3.821104 28 C s 639 -3.677620 27 C s Vector 326 Occ=0.000000D+00 E= 1.568645D+00 MO Center= 4.7D-01, 2.5D+00, 6.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 9.259416 3 C s 270 8.581453 12 C s 34 -7.897424 2 C s 464 -7.655045 19 C s 154 7.106959 6 C s 352 -6.499280 15 C py 278 -6.010897 12 C py 42 5.359166 2 C py 71 4.870116 3 C px 132 -4.715274 5 C py Vector 327 Occ=0.000000D+00 E= 1.574669D+00 MO Center= -2.5D-01, -1.2D+00, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 6.384786 4 C py 132 -5.308676 5 C py 64 -4.830052 3 C s 344 4.765679 15 C s 154 4.603271 6 C s 277 -3.364291 12 C px 404 -3.277465 17 C s 669 2.772046 28 C s 131 -2.703223 5 C px 374 2.530988 16 C s Vector 328 Occ=0.000000D+00 E= 1.579615D+00 MO Center= 7.7D-03, 3.3D-02, -1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 14.924448 12 C s 344 -11.886168 15 C s 352 -11.358729 15 C py 278 -7.671712 12 C py 64 5.135909 3 C s 154 4.834216 6 C s 34 -4.602830 2 C s 434 3.979500 18 C s 494 -3.889006 20 C s 71 3.431960 3 C px Vector 329 Occ=0.000000D+00 E= 1.586838D+00 MO Center= 3.8D-01, 2.4D+00, -3.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 4.789690 19 C s 34 3.651008 2 C s 64 -2.836363 3 C s 434 -2.722648 18 C s 502 2.714640 20 C py 344 -2.435944 15 C s 4 -2.272762 1 C s 42 -2.205866 2 C py 270 1.939147 12 C s 494 -1.913107 20 C s Vector 330 Occ=0.000000D+00 E= 1.596527D+00 MO Center= 4.5D-01, 3.0D+00, 5.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 9.788950 5 C s 154 -7.988803 6 C s 4 6.011449 1 C s 34 -5.383218 2 C s 64 -5.286301 3 C s 161 4.878809 6 C px 12 -4.463494 1 C py 374 -4.396124 16 C s 404 4.342698 17 C s 102 4.260944 4 C py Vector 331 Occ=0.000000D+00 E= 1.605454D+00 MO Center= 3.4D-01, 1.8D+00, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 6.979858 6 C s 94 -6.222507 4 C s 494 4.270783 20 C s 131 -3.854695 5 C px 11 3.643388 1 C px 4 -3.579656 1 C s 344 -3.508911 15 C s 464 -3.363067 19 C s 124 -3.262614 5 C s 64 3.240371 3 C s Vector 332 Occ=0.000000D+00 E= 1.618304D+00 MO Center= 1.1D-01, 8.3D-01, -1.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 4.479988 18 C s 278 2.543030 12 C py 344 2.509442 15 C s 588 -2.168480 25 N py 704 1.686930 29 C px 154 -1.603524 6 C s 270 -1.566205 12 C s 614 -1.465240 26 C px 102 1.294475 4 C py 352 1.263171 15 C py Vector 333 Occ=0.000000D+00 E= 1.622302D+00 MO Center= -2.0D-01, 2.3D+00, -7.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 10.699444 15 C s 494 -8.941611 20 C s 124 -7.446601 5 C s 374 -6.421896 16 C s 404 6.395720 17 C s 4 5.443303 1 C s 441 4.739859 18 C px 352 -4.475873 15 C py 381 -4.426047 16 C px 102 3.542509 4 C py Vector 334 Occ=0.000000D+00 E= 1.629188D+00 MO Center= 1.1D-02, 2.5D+00, -6.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 -8.968014 5 C s 101 8.373552 4 C px 131 7.307062 5 C px 270 -7.088033 12 C s 404 -7.002543 17 C s 64 6.845845 3 C s 94 5.737101 4 C s 154 -5.524977 6 C s 300 4.961324 13 N s 464 4.581826 19 C s Vector 335 Occ=0.000000D+00 E= 1.635676D+00 MO Center= -3.2D-01, -2.0D+00, 7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 6.033998 16 C s 441 3.686957 18 C px 464 -3.532771 19 C s 670 3.534875 28 C s 270 -3.187474 12 C s 94 3.080283 4 C s 640 -2.985949 27 C s 352 2.704279 15 C py 102 -2.563449 4 C py 644 -2.561426 27 C px Vector 336 Occ=0.000000D+00 E= 1.645397D+00 MO Center= -2.2D-01, -1.0D+00, -6.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 9.408340 16 C s 124 -8.829885 5 C s 640 8.824438 27 C s 94 8.379004 4 C s 670 -8.148161 28 C s 441 7.410325 18 C px 610 -5.685013 26 C s 64 -5.602612 3 C s 34 5.338749 2 C s 270 -5.177515 12 C s Vector 337 Occ=0.000000D+00 E= 1.657489D+00 MO Center= -6.6D-02, 2.6D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 8.331907 15 C s 34 3.630927 2 C s 64 -3.551830 3 C s 270 -3.451949 12 C s 4 -3.357907 1 C s 442 3.349697 18 C py 494 -2.620606 20 C s 124 2.348532 5 C s 434 2.287016 18 C s 42 -2.140480 2 C py Vector 338 Occ=0.000000D+00 E= 1.667532D+00 MO Center= -7.4D-02, -8.0D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 10.814542 15 C s 352 -7.892340 15 C py 494 -6.430004 20 C s 442 5.907409 18 C py 501 4.848174 20 C px 374 -4.492227 16 C s 154 4.319100 6 C s 4 -3.686602 1 C s 132 -3.129346 5 C py 381 -3.117460 16 C px Vector 339 Occ=0.000000D+00 E= 1.674227D+00 MO Center= -5.2D-01, -3.4D+00, 1.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 7.024582 20 C s 374 -6.223876 16 C s 472 -4.484195 19 C py 464 -3.879390 19 C s 502 -3.158524 20 C py 412 3.018156 17 C py 441 -2.860871 18 C px 382 2.513843 16 C py 277 2.417782 12 C px 501 -1.893747 20 C px Vector 340 Occ=0.000000D+00 E= 1.688204D+00 MO Center= -4.0D-01, -1.7D+00, 1.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -14.282925 28 C s 640 14.095019 27 C s 700 8.788366 29 C s 610 -7.155442 26 C s 678 -5.242183 28 C py 648 4.405692 27 C py 494 -4.270708 20 C s 644 3.800371 27 C px 647 3.726259 27 C px 434 3.445030 18 C s Vector 341 Occ=0.000000D+00 E= 1.689412D+00 MO Center= 2.2D-01, -4.3D-01, 1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 8.728629 18 C s 640 -6.786874 27 C s 4 -6.267431 1 C s 154 6.200440 6 C s 64 -5.982564 3 C s 670 5.742530 28 C s 344 -4.995778 15 C s 610 4.670820 26 C s 471 4.384542 19 C px 34 4.295654 2 C s Vector 342 Occ=0.000000D+00 E= 1.692200D+00 MO Center= 2.5D-01, -2.2D+00, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 8.318163 18 C s 670 -6.644282 28 C s 344 -5.984746 15 C s 640 5.134461 27 C s 610 -4.096165 26 C s 404 -4.031708 17 C s 374 3.532358 16 C s 411 -3.430356 17 C px 270 2.666539 12 C s 588 -2.662628 25 N py Vector 343 Occ=0.000000D+00 E= 1.700200D+00 MO Center= -4.2D-01, -4.6D-01, 2.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 5.533437 27 C s 94 -4.372128 4 C s 670 -4.213435 28 C s 434 -3.761359 18 C s 374 -3.722836 16 C s 124 3.566317 5 C s 404 3.531357 17 C s 700 3.422363 29 C s 588 3.114145 25 N py 34 -2.558725 2 C s Vector 344 Occ=0.000000D+00 E= 1.707421D+00 MO Center= 1.0D-01, 6.4D-01, 1.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 10.849773 16 C s 404 -10.455406 17 C s 494 -9.087026 20 C s 4 7.192028 1 C s 34 -6.650100 2 C s 411 -6.438523 17 C px 351 5.962627 15 C px 464 5.930844 19 C s 381 5.759173 16 C px 344 -4.654472 15 C s Vector 345 Occ=0.000000D+00 E= 1.713086D+00 MO Center= 3.8D-01, 1.9D+00, 2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -9.999875 20 C s 464 9.749100 19 C s 4 -7.242500 1 C s 34 6.792553 2 C s 434 -6.462092 18 C s 471 -6.424151 19 C px 501 6.153644 20 C px 351 5.958618 15 C px 344 5.465993 15 C s 441 -4.536954 18 C px Vector 346 Occ=0.000000D+00 E= 1.717263D+00 MO Center= 8.4D-02, 2.7D+00, -6.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 3.735518 4 C s 278 -2.942773 12 C py 71 -2.840163 3 C px 434 -2.611519 18 C s 381 -2.562832 16 C px 34 2.538311 2 C s 101 2.357184 4 C px 344 2.233923 15 C s 374 -2.061119 16 C s 352 -1.711799 15 C py Vector 347 Occ=0.000000D+00 E= 1.719552D+00 MO Center= 7.9D-01, 3.1D+00, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.026847 1 C s 278 -4.085537 12 C py 161 3.502839 6 C px 131 -3.258068 5 C px 124 3.112243 5 C s 351 -3.085919 15 C px 381 -2.829411 16 C px 412 -2.665680 17 C py 382 -2.551164 16 C py 210 -2.470041 9 H s Vector 348 Occ=0.000000D+00 E= 1.734022D+00 MO Center= 2.5D-01, 1.6D+00, -7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 8.790815 17 C s 494 7.173835 20 C s 374 -6.891322 16 C s 464 -5.961754 19 C s 411 4.152382 17 C px 434 -3.876817 18 C s 64 -3.707668 3 C s 344 3.628114 15 C s 502 -3.452619 20 C py 132 3.188670 5 C py Vector 349 Occ=0.000000D+00 E= 1.741235D+00 MO Center= 4.4D-01, 1.9D+00, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 11.882896 15 C px 494 -10.746915 20 C s 464 10.000087 19 C s 374 9.488655 16 C s 441 -9.117944 18 C px 381 7.127537 16 C px 501 7.144040 20 C px 471 -6.969480 19 C px 404 -6.723978 17 C s 411 -5.593238 17 C px Vector 350 Occ=0.000000D+00 E= 1.752392D+00 MO Center= -8.5D-02, -1.6D-01, -6.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 10.453424 16 C s 344 -9.075564 15 C s 404 -7.180336 17 C s 434 6.722947 18 C s 351 6.550375 15 C px 381 6.164548 16 C px 124 5.611083 5 C s 464 -4.454283 19 C s 411 -4.358394 17 C px 101 -3.583663 4 C px Vector 351 Occ=0.000000D+00 E= 1.761350D+00 MO Center= 1.9D-01, 1.6D+00, -9.9D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 15.839211 15 C s 434 -14.898978 18 C s 494 -13.539067 20 C s 464 11.878644 19 C s 404 9.648496 17 C s 124 8.274210 5 C s 471 -7.736263 19 C px 351 7.589561 15 C px 501 7.435297 20 C px 101 -6.602597 4 C px Vector 352 Occ=0.000000D+00 E= 1.768390D+00 MO Center= -3.2D-01, -2.9D+00, 1.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -7.974384 28 C s 640 7.660122 27 C s 464 5.526826 19 C s 404 -4.827619 17 C s 610 -4.814803 26 C s 700 4.577095 29 C s 494 -3.190879 20 C s 618 2.704308 26 C py 502 2.690216 20 C py 708 -2.663449 29 C py Vector 353 Occ=0.000000D+00 E= 1.780091D+00 MO Center= -3.6D-02, -8.5D-01, 8.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 9.184359 5 C s 434 -8.422330 18 C s 404 6.633331 17 C s 494 -5.473204 20 C s 64 -5.035563 3 C s 131 -4.833314 5 C px 278 -4.808338 12 C py 670 -4.720257 28 C s 464 4.314588 19 C s 442 -4.194415 18 C py Vector 354 Occ=0.000000D+00 E= 1.780627D+00 MO Center= -1.9D-01, -1.9D+00, 1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 9.169589 5 C s 464 8.980308 19 C s 494 -7.843751 20 C s 434 -7.482948 18 C s 131 -6.378008 5 C px 64 -6.114279 3 C s 471 -5.654663 19 C px 640 -5.680840 27 C s 154 5.612733 6 C s 132 -5.411630 5 C py Vector 355 Occ=0.000000D+00 E= 1.790509D+00 MO Center= -2.5D-01, -4.5D-01, 1.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 7.495644 5 C s 270 -6.682167 12 C s 434 5.250555 18 C s 101 -5.110055 4 C px 94 -4.004559 4 C s 374 4.012938 16 C s 352 3.573589 15 C py 464 -3.511566 19 C s 494 3.083076 20 C s 344 2.990934 15 C s Vector 356 Occ=0.000000D+00 E= 1.795697D+00 MO Center= -2.4D-02, -8.3D-01, -6.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 11.442877 15 C s 154 -8.005399 6 C s 270 -7.492116 12 C s 278 6.448741 12 C py 132 6.189347 5 C py 404 6.019282 17 C s 64 5.072267 3 C s 374 -4.639626 16 C s 352 4.604404 15 C py 131 3.993603 5 C px Vector 357 Occ=0.000000D+00 E= 1.801733D+00 MO Center= -3.2D-01, -1.7D+00, -3.7D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 5.128362 17 C s 640 -4.763018 27 C s 102 -3.705603 4 C py 442 -3.483827 18 C py 64 3.375254 3 C s 374 -3.163919 16 C s 101 3.142756 4 C px 728 2.753200 30 H s 270 2.687748 12 C s 742 2.632202 31 H s Vector 358 Occ=0.000000D+00 E= 1.810700D+00 MO Center= -1.6D-01, -5.4D-01, 2.3D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 10.381400 12 C s 344 -6.608282 15 C s 352 -6.385340 15 C py 34 5.862539 2 C s 124 -5.684870 5 C s 101 5.283759 4 C px 278 -4.278792 12 C py 4 -3.590176 1 C s 71 -3.273066 3 C px 154 3.159582 6 C s Vector 359 Occ=0.000000D+00 E= 1.821255D+00 MO Center= -1.5D-01, 1.2D-01, -3.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 12.793194 16 C s 404 -11.718862 17 C s 464 -11.625562 19 C s 494 10.328832 20 C s 344 -9.260991 15 C s 64 -8.971100 3 C s 434 8.516160 18 C s 154 6.678596 6 C s 34 6.462185 2 C s 102 5.198876 4 C py Vector 360 Occ=0.000000D+00 E= 1.831099D+00 MO Center= -2.7D-01, -2.5D+00, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 7.525063 16 C s 494 -7.173929 20 C s 404 -4.813993 17 C s 464 4.030738 19 C s 351 2.739123 15 C px 344 -2.524742 15 C s 270 2.311950 12 C s 124 -2.285137 5 C s 501 2.144814 20 C px 94 2.096030 4 C s Vector 361 Occ=0.000000D+00 E= 1.841785D+00 MO Center= 6.0D-01, 2.7D+00, 4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.843856 3 C s 102 -4.648899 4 C py 344 4.572317 15 C s 277 4.347476 12 C px 494 -4.217449 20 C s 154 -3.759422 6 C s 132 3.711628 5 C py 464 3.685949 19 C s 34 -3.601114 2 C s 248 -2.701768 11 N py Vector 362 Occ=0.000000D+00 E= 1.849972D+00 MO Center= 8.8D-02, 1.8D-01, 6.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 8.517443 5 C s 154 -6.591225 6 C s 101 -4.509770 4 C px 270 4.371765 12 C s 344 -4.367725 15 C s 34 -4.298992 2 C s 4 3.817075 1 C s 132 3.493672 5 C py 64 3.027597 3 C s 71 2.839174 3 C px Vector 363 Occ=0.000000D+00 E= 1.861534D+00 MO Center= 5.2D-03, 2.0D-01, 4.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 12.131084 17 C s 434 -11.517720 18 C s 494 -10.621425 20 C s 374 -10.362625 16 C s 464 9.761926 19 C s 344 8.910796 15 C s 154 -6.950566 6 C s 442 -5.071134 18 C py 411 4.999484 17 C px 124 4.782484 5 C s Vector 364 Occ=0.000000D+00 E= 1.872387D+00 MO Center= -2.0D-01, 3.2D+00, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 8.804822 5 C s 434 -7.265510 18 C s 374 -6.797063 16 C s 344 6.512384 15 C s 404 6.062693 17 C s 34 -5.036412 2 C s 464 3.530051 19 C s 101 -3.408445 4 C px 494 -3.056965 20 C s 196 3.018495 8 H s Vector 365 Occ=0.000000D+00 E= 1.880906D+00 MO Center= -1.6D-01, -3.9D-01, -3.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 7.037830 17 C s 344 5.684235 15 C s 441 5.006487 18 C px 374 -4.955664 16 C s 640 4.972193 27 C s 670 -4.909273 28 C s 472 4.253484 19 C py 494 -4.144714 20 C s 502 4.085435 20 C py 610 -3.265217 26 C s Vector 366 Occ=0.000000D+00 E= 1.889722D+00 MO Center= 2.5D-01, 1.5D+00, 3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 11.999616 5 C s 344 -10.597154 15 C s 4 8.935898 1 C s 34 -8.253031 2 C s 154 -8.120023 6 C s 374 8.119015 16 C s 94 -7.925358 4 C s 64 7.664501 3 C s 464 -7.341931 19 C s 494 6.473687 20 C s Vector 367 Occ=0.000000D+00 E= 1.893679D+00 MO Center= -7.0D-03, -1.6D+00, -1.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 9.313967 1 C s 64 9.323135 3 C s 94 -8.959066 4 C s 154 -8.899774 6 C s 640 -8.937861 27 C s 670 8.376192 28 C s 34 -8.065303 2 C s 494 7.402952 20 C s 124 7.216256 5 C s 464 -5.089521 19 C s Vector 368 Occ=0.000000D+00 E= 1.900188D+00 MO Center= 2.0D-01, 1.9D+00, -4.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 12.256150 3 C s 4 10.193276 1 C s 94 -9.782019 4 C s 154 -9.677543 6 C s 34 -9.148659 2 C s 124 6.394463 5 C s 404 5.342182 17 C s 102 -4.652679 4 C py 161 4.152230 6 C px 42 3.755821 2 C py Vector 369 Occ=0.000000D+00 E= 1.904390D+00 MO Center= 3.0D-01, 4.7D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 16.013374 19 C s 344 14.884129 15 C s 374 -12.690008 16 C s 434 -11.294670 18 C s 494 -10.892584 20 C s 124 -9.155368 5 C s 404 7.803492 17 C s 154 7.562291 6 C s 64 -6.569512 3 C s 4 -6.262762 1 C s Vector 370 Occ=0.000000D+00 E= 1.919355D+00 MO Center= -1.6D-01, 1.1D+00, -7.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 14.076635 3 C s 154 -11.603260 6 C s 404 11.243665 17 C s 494 -10.209950 20 C s 344 9.792781 15 C s 4 9.190725 1 C s 374 -8.771262 16 C s 94 -8.647359 4 C s 34 -7.843037 2 C s 464 7.745310 19 C s Vector 371 Occ=0.000000D+00 E= 1.925274D+00 MO Center= 6.1D-01, 2.7D+00, 6.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 14.595015 4 C s 124 -8.877422 5 C s 4 -8.720994 1 C s 34 6.856510 2 C s 270 -6.528338 12 C s 494 5.334819 20 C s 464 -5.180442 19 C s 64 -5.120915 3 C s 352 4.827429 15 C py 131 4.677275 5 C px Vector 372 Occ=0.000000D+00 E= 1.931918D+00 MO Center= 9.5D-02, 1.8D+00, 1.9D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 15.817769 3 C s 154 -13.866319 6 C s 4 10.849151 1 C s 34 -10.564277 2 C s 270 -10.483056 12 C s 94 -8.653272 4 C s 124 7.914947 5 C s 352 7.424356 15 C py 102 -7.051455 4 C py 494 4.917670 20 C s Vector 373 Occ=0.000000D+00 E= 1.947258D+00 MO Center= 1.5D-01, 1.7D+00, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 11.355466 12 C s 374 -11.037547 16 C s 352 -9.575049 15 C py 154 -7.361658 6 C s 64 7.016591 3 C s 351 -5.620952 15 C px 102 -5.075993 4 C py 404 4.858307 17 C s 124 4.711916 5 C s 34 -4.409814 2 C s Vector 374 Occ=0.000000D+00 E= 1.953342D+00 MO Center= 2.0D-01, -2.4D-01, 3.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 11.037783 18 C s 464 -8.556049 19 C s 94 -7.107039 4 C s 131 -6.901939 5 C px 494 6.630362 20 C s 154 6.543763 6 C s 374 6.205513 16 C s 270 -6.120659 12 C s 352 6.143288 15 C py 404 -5.657883 17 C s Vector 375 Occ=0.000000D+00 E= 1.961004D+00 MO Center= 5.9D-02, 6.8D-01, 3.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 -12.170282 5 C s 94 11.997711 4 C s 64 -10.345063 3 C s 4 -9.536141 1 C s 34 9.583386 2 C s 154 9.127195 6 C s 300 4.203610 13 N s 161 -3.636347 6 C px 42 -3.616442 2 C py 12 3.324910 1 C py Vector 376 Occ=0.000000D+00 E= 1.962816D+00 MO Center= 5.0D-01, 1.9D+00, 5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -19.114501 20 C s 464 18.160817 19 C s 374 -15.664623 16 C s 404 14.932704 17 C s 434 -13.475917 18 C s 352 -10.647431 15 C py 154 10.490046 6 C s 278 -6.624893 12 C py 502 6.445759 20 C py 124 -6.140613 5 C s Vector 377 Occ=0.000000D+00 E= 1.988546D+00 MO Center= -3.3D-02, 1.2D-02, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 14.252129 12 C s 344 -11.603439 15 C s 352 -8.948012 15 C py 278 -7.181660 12 C py 580 5.603396 25 N s 494 -4.382254 20 C s 434 -3.589345 18 C s 374 -3.483671 16 C s 404 2.193634 17 C s 463 2.116426 19 C s Vector 378 Occ=0.000000D+00 E= 1.993910D+00 MO Center= 6.5D-02, 1.5D+00, 7.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 8.635346 17 C s 441 8.071385 18 C px 351 -6.625772 15 C px 374 -5.876694 16 C s 344 5.647227 15 C s 502 5.351109 20 C py 278 4.608521 12 C py 472 4.581493 19 C py 64 -4.349238 3 C s 270 -4.339034 12 C s Vector 379 Occ=0.000000D+00 E= 2.001564D+00 MO Center= -4.1D-02, 2.5D-01, -3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 11.836695 18 C px 404 9.333118 17 C s 351 -7.761199 15 C px 464 -7.759609 19 C s 472 5.564013 19 C py 502 5.569857 20 C py 374 -5.528477 16 C s 412 -5.459242 17 C py 270 4.774445 12 C s 344 -4.508102 15 C s Vector 380 Occ=0.000000D+00 E= 2.006591D+00 MO Center= 2.1D-01, 1.8D+00, 3.0D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 10.326302 5 C s 270 10.332488 12 C s 344 -7.855515 15 C s 154 -7.511446 6 C s 94 -6.962576 4 C s 382 5.651030 16 C py 441 -5.576486 18 C px 352 -5.368037 15 C py 434 5.026863 18 C s 412 4.998153 17 C py Vector 381 Occ=0.000000D+00 E= 2.016214D+00 MO Center= -2.9D-01, -2.6D+00, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -10.632228 20 C s 351 10.513097 15 C px 374 9.079071 16 C s 124 6.060462 5 C s 277 -4.630305 12 C px 102 4.384628 4 C py 94 -3.891950 4 C s 464 3.526292 19 C s 381 3.011905 16 C px 132 -2.933043 5 C py Vector 382 Occ=0.000000D+00 E= 2.024505D+00 MO Center= -1.2D-01, -1.5D+00, 4.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 9.845842 5 C s 94 -8.090745 4 C s 240 5.380666 11 N s 351 4.302782 15 C px 300 -4.225335 13 N s 34 -4.046255 2 C s 4 4.022049 1 C s 382 3.860819 16 C py 102 3.626325 4 C py 412 3.415200 17 C py Vector 383 Occ=0.000000D+00 E= 2.027126D+00 MO Center= -1.0D-02, 5.3D-01, 5.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 7.833611 15 C s 278 6.719948 12 C py 404 6.705872 17 C s 374 -5.844386 16 C s 270 -5.098709 12 C s 102 4.328010 4 C py 64 -4.303480 3 C s 464 3.517693 19 C s 352 3.251195 15 C py 240 2.880719 11 N s Vector 384 Occ=0.000000D+00 E= 2.036532D+00 MO Center= 5.1D-02, 4.1D-01, -3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 15.529324 16 C s 351 13.680998 15 C px 494 -12.578741 20 C s 404 -9.922359 17 C s 240 -7.262204 11 N s 464 7.159626 19 C s 277 -6.930568 12 C px 441 -5.852746 18 C px 154 -5.296746 6 C s 300 4.083721 13 N s Vector 385 Occ=0.000000D+00 E= 2.043840D+00 MO Center= 1.2D-01, 2.9D-01, 2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 -8.720974 19 C s 124 8.010100 5 C s 494 7.725096 20 C s 270 7.223488 12 C s 580 6.174015 25 N s 344 -5.700644 15 C s 300 -5.411182 13 N s 154 -4.908130 6 C s 442 4.512106 18 C py 278 -4.391462 12 C py Vector 386 Occ=0.000000D+00 E= 2.049599D+00 MO Center= 3.8D-02, -3.8D-01, -9.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 10.839562 4 C s 124 -8.733427 5 C s 4 -6.843029 1 C s 64 -6.732946 3 C s 34 6.668427 2 C s 154 6.419199 6 C s 494 4.897862 20 C s 610 -4.231302 26 C s 438 3.977692 18 C px 587 -3.850415 25 N px Vector 387 Occ=0.000000D+00 E= 2.070523D+00 MO Center= -4.3D-01, -3.2D+00, 9.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 7.334549 12 C s 344 -4.848555 15 C s 352 -4.590285 15 C py 439 2.435864 18 C py 278 -2.072907 12 C py 374 -1.808806 16 C s 494 -1.790428 20 C s 588 1.625407 25 N py 639 1.575008 27 C s 502 1.412788 20 C py Vector 388 Occ=0.000000D+00 E= 2.080226D+00 MO Center= -1.3D-01, 3.3D-01, 2.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 8.071556 6 C s 132 -6.821594 5 C py 270 -6.383942 12 C s 102 4.713312 4 C py 240 4.596402 11 N s 438 -4.149056 18 C px 409 4.021183 17 C py 580 3.786791 25 N s 64 -3.705630 3 C s 34 3.381143 2 C s Vector 389 Occ=0.000000D+00 E= 2.082204D+00 MO Center= 7.7D-02, 3.9D-01, -5.9D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.222251 3 C s 580 6.211483 25 N s 270 -5.426333 12 C s 94 -4.878271 4 C s 102 -4.431222 4 C py 434 -2.934179 18 C s 34 -2.751818 2 C s 349 2.477147 15 C py 71 2.371584 3 C px 4 2.322939 1 C s Vector 390 Occ=0.000000D+00 E= 2.090466D+00 MO Center= 1.4D-02, 5.2D-01, -4.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 12.326526 6 C s 132 -11.098055 5 C py 64 -10.325926 3 C s 102 10.054535 4 C py 351 8.839422 15 C px 374 8.842033 16 C s 494 -7.561839 20 C s 277 -6.995964 12 C px 4 -5.526604 1 C s 34 5.495401 2 C s Vector 391 Occ=0.000000D+00 E= 2.099750D+00 MO Center= 1.5D-02, 1.5D+00, -8.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 15.427388 4 C s 240 -11.365024 11 N s 124 -8.564262 5 C s 131 7.339185 5 C px 270 6.124486 12 C s 4 -5.811821 1 C s 374 5.633570 16 C s 64 -5.560044 3 C s 128 -5.288656 5 C px 34 5.114574 2 C s Vector 392 Occ=0.000000D+00 E= 2.119936D+00 MO Center= 3.1D-01, 1.5D+00, -6.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 14.595337 12 C py 344 13.497296 15 C s 352 13.093657 15 C py 270 -10.593001 12 C s 132 6.934750 5 C py 494 5.695298 20 C s 277 5.508862 12 C px 64 -5.275786 3 C s 124 -5.294889 5 C s 154 -4.642155 6 C s Vector 393 Occ=0.000000D+00 E= 2.133561D+00 MO Center= -4.9D-01, -3.3D+00, 6.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 10.097853 17 C s 464 9.368545 19 C s 374 -8.230493 16 C s 580 -8.043203 25 N s 494 -7.911073 20 C s 442 -7.541671 18 C py 472 5.518591 19 C py 344 5.020848 15 C s 412 5.004532 17 C py 439 -4.783134 18 C py Vector 394 Occ=0.000000D+00 E= 2.137774D+00 MO Center= -2.2D-01, -2.7D+00, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 5.899569 15 C px 494 -5.461528 20 C s 464 4.679620 19 C s 441 -3.601130 18 C px 124 3.343047 5 C s 277 -3.344453 12 C px 374 3.062357 16 C s 640 -2.949480 27 C s 670 2.784472 28 C s 438 2.723042 18 C px Vector 395 Occ=0.000000D+00 E= 2.156946D+00 MO Center= -3.4D-01, -2.2D+00, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 588 6.353095 25 N py 700 5.467500 29 C s 434 -5.295608 18 C s 270 5.135228 12 C s 610 4.950517 26 C s 352 -4.780534 15 C py 278 -4.372988 12 C py 344 -4.051528 15 C s 580 -3.300173 25 N s 704 -2.650697 29 C px Vector 396 Occ=0.000000D+00 E= 2.171285D+00 MO Center= 1.5D-01, 6.6D-01, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 7.146194 12 C s 94 6.556476 4 C s 132 -5.917076 5 C py 344 -5.916402 15 C s 277 -5.081392 12 C px 352 -4.589050 15 C py 64 -4.423607 3 C s 351 4.389710 15 C px 374 3.958718 16 C s 494 -3.752773 20 C s Vector 397 Occ=0.000000D+00 E= 2.174112D+00 MO Center= 3.3D-01, 1.8D+00, -4.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 3.714766 15 C px 124 3.685848 5 C s 64 -2.979106 3 C s 159 -2.976114 6 C py 434 2.874766 18 C s 494 -2.690962 20 C s 8 2.585808 1 C px 128 -2.500817 5 C px 588 -2.483136 25 N py 610 -2.489907 26 C s Vector 398 Occ=0.000000D+00 E= 2.187089D+00 MO Center= 5.4D-02, 1.2D+00, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.297060 12 C s 98 4.221841 4 C px 128 3.733461 5 C px 300 -3.364849 13 N s 69 -3.245533 3 C py 38 -3.079302 2 C px 102 2.985322 4 C py 344 -2.860932 15 C s 94 2.637502 4 C s 99 -2.496387 4 C py Vector 399 Occ=0.000000D+00 E= 2.194664D+00 MO Center= -3.2D-01, -2.4D+00, -3.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 7.619961 18 C s 404 -4.909649 17 C s 374 4.827044 16 C s 464 -4.546975 19 C s 64 -3.863751 3 C s 278 3.675070 12 C py 102 3.495169 4 C py 588 -3.455932 25 N py 494 3.295989 20 C s 700 -3.104771 29 C s Vector 400 Occ=0.000000D+00 E= 2.199391D+00 MO Center= -4.7D-01, -2.6D+00, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 4.415891 15 C py 610 -3.482347 26 C s 270 -3.412760 12 C s 669 -3.378568 28 C s 494 3.344355 20 C s 434 3.315559 18 C s 674 2.954564 28 C px 348 2.677459 15 C px 159 2.659763 6 C py 382 -2.531042 16 C py Vector 401 Occ=0.000000D+00 E= 2.205173D+00 MO Center= 2.7D-01, 3.0D+00, -7.9D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 5.552313 6 C s 69 5.144220 3 C py 132 -4.938399 5 C py 351 4.540558 15 C px 33 -4.139310 2 C s 270 -4.081743 12 C s 34 3.438519 2 C s 64 -3.389759 3 C s 39 3.193400 2 C py 124 -2.939408 5 C s Vector 402 Occ=0.000000D+00 E= 2.208647D+00 MO Center= -6.0D-02, 5.4D-01, 3.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.407660 12 C s 352 -3.708227 15 C py 348 3.454398 15 C px 404 3.254603 17 C s 494 -2.842399 20 C s 441 2.720261 18 C px 499 -2.715118 20 C py 374 -2.564621 16 C s 472 2.481352 19 C py 502 2.366500 20 C py Vector 403 Occ=0.000000D+00 E= 2.214767D+00 MO Center= -3.7D-01, -1.4D+00, -6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 4.360109 4 C s 124 -4.364495 5 C s 270 4.328674 12 C s 240 -3.360634 11 N s 408 -2.864635 17 C px 438 -2.618338 18 C px 352 -2.202890 15 C py 247 -2.187060 11 N px 610 -2.168235 26 C s 38 -2.054190 2 C px Vector 404 Occ=0.000000D+00 E= 2.217884D+00 MO Center= 8.3D-01, 3.6D+00, 1.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 9.846187 15 C s 278 9.198806 12 C py 352 8.716285 15 C py 270 -7.573477 12 C s 132 7.094352 5 C py 154 -7.069583 6 C s 434 -6.264343 18 C s 277 4.650895 12 C px 494 4.489424 20 C s 588 4.343566 25 N py Vector 405 Occ=0.000000D+00 E= 2.220612D+00 MO Center= 3.6D-01, 1.3D+00, 6.8D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 -8.548984 12 C s 64 8.065234 3 C s 102 -8.080828 4 C py 352 5.280302 15 C py 94 -4.616190 4 C s 277 4.553579 12 C px 494 4.481442 20 C s 351 -3.583070 15 C px 132 3.326007 5 C py 38 3.167720 2 C px Vector 406 Occ=0.000000D+00 E= 2.224464D+00 MO Center= -3.6D-01, -3.6D+00, 4.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 9.136037 18 C py 580 8.190549 25 N s 270 -3.702850 12 C s 670 3.252160 28 C s 102 3.171649 4 C py 154 3.082029 6 C s 344 3.056834 15 C s 640 3.055938 27 C s 374 3.023556 16 C s 404 -2.957925 17 C s Vector 407 Occ=0.000000D+00 E= 2.230534D+00 MO Center= 1.5D-01, 2.8D+00, -7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 16.896530 12 C s 102 -9.894465 4 C py 344 -9.817926 15 C s 352 -9.630276 15 C py 154 -9.234637 6 C s 64 7.839818 3 C s 132 7.546307 5 C py 434 6.797369 18 C s 240 -6.366604 11 N s 351 -6.228290 15 C px Vector 408 Occ=0.000000D+00 E= 2.238664D+00 MO Center= 5.3D-02, 6.2D-01, -9.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -7.272110 20 C s 464 6.781432 19 C s 64 -5.759493 3 C s 351 5.665603 15 C px 102 4.520196 4 C py 132 -4.105623 5 C py 348 -4.055741 15 C px 277 -4.004882 12 C px 154 3.889489 6 C s 441 -3.874613 18 C px Vector 409 Occ=0.000000D+00 E= 2.248277D+00 MO Center= 5.3D-01, 1.2D+00, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.302552 5 C py 154 -7.732597 6 C s 374 -6.559970 16 C s 351 -6.270712 15 C px 102 -6.136674 4 C py 404 5.971738 17 C s 64 5.536335 3 C s 277 5.368201 12 C px 348 3.691499 15 C px 441 3.207382 18 C px Vector 410 Occ=0.000000D+00 E= 2.292494D+00 MO Center= 1.8D-01, -4.1D-01, 7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 7.433204 12 C s 499 6.521038 20 C py 344 -6.133455 15 C s 464 -6.100568 19 C s 278 -6.001913 12 C py 352 -5.910052 15 C py 374 -5.905403 16 C s 502 -5.702716 20 C py 382 5.302111 16 C py 102 -5.169282 4 C py Vector 411 Occ=0.000000D+00 E= 2.321590D+00 MO Center= -3.2D-01, -6.2D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 20.066444 12 C s 352 -16.687039 15 C py 278 -12.437011 12 C py 344 -11.131508 15 C s 494 -6.791264 20 C s 277 -5.132056 12 C px 580 -4.977644 25 N s 132 -4.698270 5 C py 379 4.665408 16 C py 433 4.171754 18 C s Vector 412 Occ=0.000000D+00 E= 2.329627D+00 MO Center= -2.5D-01, -2.7D+00, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -9.568491 28 C s 640 8.831222 27 C s 700 7.553031 29 C s 610 -6.778751 26 C s 351 -6.100469 15 C px 441 5.904859 18 C px 412 -5.469512 17 C py 154 -5.229039 6 C s 132 4.435584 5 C py 382 -3.788670 16 C py Vector 413 Occ=0.000000D+00 E= 2.340364D+00 MO Center= 4.1D-01, 2.8D+00, 5.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.993556 3 C s 102 -4.748685 4 C py 374 -4.750627 16 C s 300 4.682652 13 N s 404 4.264310 17 C s 123 -4.153131 5 C s 124 -4.168996 5 C s 270 -4.042627 12 C s 159 -3.396319 6 C py 580 -3.345151 25 N s Vector 414 Occ=0.000000D+00 E= 2.354671D+00 MO Center= 4.4D-01, 3.8D+00, -3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 9.365688 12 C s 278 -9.331756 12 C py 344 -9.256410 15 C s 352 -7.046146 15 C py 41 5.880701 2 C px 131 -5.621712 5 C px 351 -5.412553 15 C px 38 -5.319139 2 C px 72 5.228330 3 C py 64 5.126769 3 C s Vector 415 Occ=0.000000D+00 E= 2.368395D+00 MO Center= -4.4D-01, -3.2D+00, 2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.248225 15 C s 278 5.153949 12 C py 352 4.337183 15 C py 270 -4.214910 12 C s 434 -3.546423 18 C s 670 -3.125009 28 C s 64 -3.042800 3 C s 647 2.734454 27 C px 640 2.712940 27 C s 374 2.651979 16 C s Vector 416 Occ=0.000000D+00 E= 2.372413D+00 MO Center= 2.6D-01, 6.5D-01, 8.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 16.934758 15 C s 278 13.289958 12 C py 434 -9.985330 18 C s 352 9.724438 15 C py 270 -9.168849 12 C s 102 7.806524 4 C py 64 -7.763476 3 C s 588 4.794004 25 N py 494 3.944876 20 C s 277 3.894353 12 C px Vector 417 Occ=0.000000D+00 E= 2.388001D+00 MO Center= 1.5D-01, 5.8D-02, -8.9D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 11.527609 3 C s 102 -7.535435 4 C py 278 -5.798854 12 C py 494 5.450838 20 C s 344 -4.874185 15 C s 464 -4.375615 19 C s 154 -4.294685 6 C s 404 -3.831562 17 C s 270 3.748871 12 C s 300 3.651345 13 N s Vector 418 Occ=0.000000D+00 E= 2.398878D+00 MO Center= 4.8D-01, 2.1D+00, -3.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 17.138322 12 C s 344 -16.579791 15 C s 154 16.388774 6 C s 278 -13.811666 12 C py 352 -12.738275 15 C py 132 -11.561560 5 C py 64 -7.093587 3 C s 4 -6.600802 1 C s 94 5.717867 4 C s 300 -5.721350 13 N s Vector 419 Occ=0.000000D+00 E= 2.429877D+00 MO Center= 1.8D-01, 1.4D+00, 2.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 10.628834 5 C s 34 -9.238595 2 C s 154 -8.553692 6 C s 4 8.042953 1 C s 64 7.881144 3 C s 94 -7.014073 4 C s 344 -4.263036 15 C s 71 4.129041 3 C px 42 3.875699 2 C py 161 3.744599 6 C px Vector 420 Occ=0.000000D+00 E= 2.433252D+00 MO Center= -5.1D-03, -7.7D-01, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 6.987907 5 C s 34 -5.894689 2 C s 154 -5.166667 6 C s 4 4.840167 1 C s 64 4.701167 3 C s 94 -4.376066 4 C s 670 -3.189517 28 C s 374 -2.998952 16 C s 300 -2.842727 13 N s 42 2.781968 2 C py Vector 421 Occ=0.000000D+00 E= 2.475286D+00 MO Center= -3.2D-02, -5.2D-01, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 14.453744 20 C s 464 -14.327212 19 C s 374 14.178494 16 C s 404 -13.604677 17 C s 442 10.121902 18 C py 352 9.494379 15 C py 344 -9.357178 15 C s 270 -9.208257 12 C s 434 7.105170 18 C s 472 -5.009791 19 C py Vector 422 Occ=0.000000D+00 E= 2.506963D+00 MO Center= 1.6D-01, -4.8D-01, -7.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.915451 5 C py 154 -5.585979 6 C s 640 -4.242687 27 C s 270 4.168605 12 C s 131 4.021402 5 C px 670 4.026497 28 C s 277 3.521535 12 C px 102 -3.469502 4 C py 463 3.121235 19 C s 403 -3.062881 17 C s Vector 423 Occ=0.000000D+00 E= 2.519816D+00 MO Center= -9.6D-01, -2.9D+00, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.048576 15 C s 670 -3.298592 28 C s 278 3.244407 12 C py 132 3.227706 5 C py 640 3.008694 27 C s 131 2.745111 5 C px 438 2.708153 18 C px 471 -2.254612 19 C px 154 -2.199999 6 C s 468 2.130130 19 C px Vector 424 Occ=0.000000D+00 E= 2.528215D+00 MO Center= 3.4D-01, -1.4D+00, -2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.792215 5 C px 270 4.190014 12 C s 101 4.011332 4 C px 102 -3.818799 4 C py 162 3.506932 6 C py 72 -3.394570 3 C py 132 3.112037 5 C py 128 -2.982086 5 C px 154 -2.707782 6 C s 98 -2.646679 4 C px Vector 425 Occ=0.000000D+00 E= 2.546985D+00 MO Center= -2.2D-01, -7.2D-01, 1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 12.828655 15 C s 270 -9.883497 12 C s 278 7.912998 12 C py 352 6.765438 15 C py 434 -6.593521 18 C s 102 4.473298 4 C py 101 -4.015396 4 C px 64 -3.614291 3 C s 588 3.299018 25 N py 580 3.272281 25 N s Vector 426 Occ=0.000000D+00 E= 2.571893D+00 MO Center= -2.6D-01, -1.4D+00, 2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 6.285578 18 C s 270 6.170228 12 C s 344 -4.721984 15 C s 94 4.074370 4 C s 442 -4.020605 18 C py 580 -3.792948 25 N s 64 -3.480933 3 C s 4 -3.347382 1 C s 404 -3.169762 17 C s 588 -3.102189 25 N py Vector 427 Occ=0.000000D+00 E= 2.589922D+00 MO Center= 5.5D-01, 3.1D+00, 4.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 8.763984 1 C s 34 -7.889944 2 C s 124 7.717121 5 C s 154 -7.138989 6 C s 94 -6.856428 4 C s 464 -5.310267 19 C s 494 5.317777 20 C s 64 4.071358 3 C s 42 3.863983 2 C py 12 -3.695822 1 C py Vector 428 Occ=0.000000D+00 E= 2.619284D+00 MO Center= 4.9D-01, 3.2D+00, 9.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 12.626108 12 C s 352 -10.405901 15 C py 374 -8.126587 16 C s 300 -7.460581 13 N s 494 -6.575236 20 C s 404 6.115228 17 C s 382 4.499308 16 C py 240 -4.084497 11 N s 464 3.539877 19 C s 269 3.479609 12 C s Vector 429 Occ=0.000000D+00 E= 2.639891D+00 MO Center= 2.0D-01, 1.6D+00, 5.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.904172 3 C s 154 -6.896487 6 C s 464 4.762240 19 C s 4 4.698899 1 C s 348 4.711682 15 C px 34 -4.286454 2 C s 351 -4.296889 15 C px 502 4.168424 20 C py 101 4.115975 4 C px 131 4.130479 5 C px Vector 430 Occ=0.000000D+00 E= 2.674514D+00 MO Center= -2.2D-01, -2.8D+00, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 5.542647 17 C s 403 -4.678868 17 C s 154 3.861670 6 C s 441 3.818411 18 C px 438 -3.675597 18 C px 463 3.328747 19 C s 494 -3.316584 20 C s 493 2.650636 20 C s 373 -2.621732 16 C s 132 -2.496093 5 C py Vector 431 Occ=0.000000D+00 E= 2.686084D+00 MO Center= -8.0D-03, 6.6D-01, 1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 8.224285 18 C s 464 -7.633186 19 C s 404 -6.440736 17 C s 494 5.853617 20 C s 64 -5.197860 3 C s 270 4.763865 12 C s 102 4.685725 4 C py 269 -3.731473 12 C s 588 -3.662089 25 N py 343 -3.419851 15 C s Vector 432 Occ=0.000000D+00 E= 2.748629D+00 MO Center= -6.3D-02, -3.4D-01, 3.9D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.004075 13 N s 240 3.854197 11 N s 434 -3.366696 18 C s 352 3.230898 15 C py 270 -3.102012 12 C s 404 2.924947 17 C s 669 -2.874617 28 C s 585 -2.699837 25 N py 588 2.650899 25 N py 102 2.489613 4 C py Vector 433 Occ=0.000000D+00 E= 2.780961D+00 MO Center= 2.1D-02, 2.4D-01, -2.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 16.171182 12 C s 352 -14.665307 15 C py 374 -8.925810 16 C s 494 -7.726405 20 C s 278 -7.188814 12 C py 300 -5.557711 13 N s 442 -5.501801 18 C py 464 5.156465 19 C s 240 -5.071938 11 N s 580 -4.239474 25 N s Vector 434 Occ=0.000000D+00 E= 2.798440D+00 MO Center= -2.4D-02, -2.9D-01, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -5.765317 28 C s 640 5.624012 27 C s 64 -4.169710 3 C s 154 3.332203 6 C s 669 3.189405 28 C s 647 2.921506 27 C px 677 2.817384 28 C px 131 -2.581701 5 C px 639 -2.566615 27 C s 102 2.421424 4 C py Vector 435 Occ=0.000000D+00 E= 2.810505D+00 MO Center= 3.4D-01, 2.6D+00, 6.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 1.938683 5 C px 270 -1.650414 12 C s 101 1.504995 4 C px 63 -1.389617 3 C s 154 -1.288984 6 C s 3 1.219786 1 C s 153 1.218624 6 C s 639 1.191163 27 C s 618 1.158400 26 C py 64 1.090761 3 C s Vector 436 Occ=0.000000D+00 E= 2.831466D+00 MO Center= -2.6D-01, -2.3D+00, 1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.430928 3 C s 640 4.406036 27 C s 670 -4.300406 28 C s 154 -4.080455 6 C s 131 3.272151 5 C px 102 -3.237348 4 C py 132 2.551505 5 C py 101 2.523027 4 C px 647 2.453360 27 C px 441 2.436974 18 C px Vector 437 Occ=0.000000D+00 E= 2.850797D+00 MO Center= -4.1D-01, -2.3D+00, 2.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 7.881912 18 C py 580 5.326996 25 N s 278 -3.488684 12 C py 374 -3.323753 16 C s 433 -3.104968 18 C s 373 3.069046 16 C s 439 -2.641319 18 C py 588 2.654207 25 N py 585 -2.608523 25 N py 434 -2.221295 18 C s Vector 438 Occ=0.000000D+00 E= 2.861684D+00 MO Center= -7.0D-02, -1.8D+00, -2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.682275 20 C s 493 -3.538928 20 C s 374 -3.105333 16 C s 64 -2.892532 3 C s 708 -2.740871 29 C py 373 2.642711 16 C s 463 -2.486119 19 C s 403 2.352558 17 C s 438 2.264769 18 C px 640 -2.169030 27 C s Vector 439 Occ=0.000000D+00 E= 2.876280D+00 MO Center= -1.7D-01, -8.2D-01, -2.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 2.929706 18 C py 154 2.343478 6 C s 580 1.744709 25 N s 132 -1.654945 5 C py 131 -1.508652 5 C px 102 1.327529 4 C py 64 -1.314429 3 C s 373 1.283994 16 C s 344 -1.242127 15 C s 618 1.239117 26 C py Vector 440 Occ=0.000000D+00 E= 2.911408D+00 MO Center= 2.8D-01, 2.9D+00, -2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 3.538408 6 C s 132 -2.444956 5 C py 131 -2.374539 5 C px 94 -2.277642 4 C s 102 2.154960 4 C py 153 -1.667577 6 C s 670 1.615867 28 C s 33 1.484531 2 C s 245 -1.422570 11 N py 640 -1.429317 27 C s Vector 441 Occ=0.000000D+00 E= 2.914183D+00 MO Center= 1.5D-01, 3.0D+00, -1.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 6.949132 6 C s 132 -4.396844 5 C py 94 -4.125171 4 C s 131 -3.771013 5 C px 102 3.733758 4 C py 245 -3.191588 11 N py 33 3.093793 2 C s 464 3.058228 19 C s 99 -2.840115 4 C py 153 -2.712226 6 C s Vector 442 Occ=0.000000D+00 E= 2.954390D+00 MO Center= 1.1D-01, 1.2D+00, -1.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.818564 18 C px 464 -2.475373 19 C s 404 2.180661 17 C s 640 -2.082048 27 C s 670 2.048062 28 C s 412 -1.541267 17 C py 584 1.438770 25 N px 471 1.354259 19 C px 443 1.284983 18 C pz 351 -1.195331 15 C px Vector 443 Occ=0.000000D+00 E= 2.972778D+00 MO Center= -5.5D-01, -2.8D+00, 8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 3.923690 19 C s 404 -3.666314 17 C s 344 3.421778 15 C s 493 -2.904402 20 C s 403 2.439605 17 C s 441 -2.185868 18 C px 587 2.180459 25 N px 373 1.980062 16 C s 278 1.816021 12 C py 381 -1.808306 16 C px Vector 444 Occ=0.000000D+00 E= 2.979728D+00 MO Center= 8.7D-02, -4.4D-01, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 8.343333 15 C s 278 4.709133 12 C py 154 -3.959831 6 C s 343 -3.639835 15 C s 433 3.001654 18 C s 442 -2.949256 18 C py 463 2.515118 19 C s 464 -2.483145 19 C s 270 2.391575 12 C s 373 -2.339085 16 C s Vector 445 Occ=0.000000D+00 E= 2.985782D+00 MO Center= 8.6D-02, 4.5D-01, 1.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.249569 3 C s 102 -3.570438 4 C py 132 3.342105 5 C py 124 -3.140422 5 C s 277 2.793891 12 C px 374 -2.752790 16 C s 131 2.664895 5 C px 101 2.574514 4 C px 494 2.533044 20 C s 154 -2.430366 6 C s Vector 446 Occ=0.000000D+00 E= 2.999834D+00 MO Center= -5.3D-01, -4.2D+00, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 2.709329 17 C s 464 -2.557258 19 C s 441 2.273669 18 C px 64 1.994072 3 C s 640 1.976385 27 C s 610 -1.915028 26 C s 102 -1.793839 4 C py 670 -1.740602 28 C s 277 1.725302 12 C px 132 1.703988 5 C py Vector 447 Occ=0.000000D+00 E= 3.014524D+00 MO Center= -2.1D-01, -2.1D+00, -3.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 2.330733 15 C px 494 -2.247061 20 C s 374 2.214959 16 C s 404 -2.099146 17 C s 584 -1.984449 25 N px 441 -1.946453 18 C px 614 -1.905299 26 C px 670 -1.899628 28 C s 464 1.848819 19 C s 758 -1.804644 32 O s Vector 448 Occ=0.000000D+00 E= 3.045232D+00 MO Center= 3.1D-01, 2.3D+00, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 4.563529 5 C s 154 -2.870387 6 C s 4 2.713697 1 C s 34 -2.604443 2 C s 274 2.491565 12 C px 94 -2.212374 4 C s 305 2.134505 13 N py 351 -1.709855 15 C px 129 1.583420 5 C py 494 1.564070 20 C s Vector 449 Occ=0.000000D+00 E= 3.053468D+00 MO Center= 9.7D-04, 5.6D-02, -6.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 4.344340 18 C s 124 4.228422 5 C s 464 -3.695944 19 C s 34 -3.196695 2 C s 154 -2.856291 6 C s 4 2.771554 1 C s 788 -2.711206 33 O s 494 2.249078 20 C s 442 2.117380 18 C py 270 2.053540 12 C s Vector 450 Occ=0.000000D+00 E= 3.057499D+00 MO Center= -3.4D-01, -2.4D+00, 4.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 758 -3.731819 32 O s 434 3.543212 18 C s 788 -3.467141 33 O s 278 2.839415 12 C py 124 -2.724176 5 C s 609 2.358115 26 C s 699 2.226416 29 C s 374 2.071845 16 C s 614 -1.944307 26 C px 64 -1.929005 3 C s Vector 451 Occ=0.000000D+00 E= 3.067025D+00 MO Center= -1.5D-01, -2.0D+00, -6.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.525753 5 C s 270 -3.213686 12 C s 154 -2.997000 6 C s 404 2.782901 17 C s 94 -2.715568 4 C s 64 2.685515 3 C s 374 -2.618727 16 C s 352 2.576670 15 C py 274 2.433593 12 C px 34 -2.388100 2 C s Vector 452 Occ=0.000000D+00 E= 3.095909D+00 MO Center= -6.6D-01, -3.5D+00, 8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 758 -1.852387 32 O s 344 1.758620 15 C s 609 1.595076 26 C s 699 -1.476875 29 C s 441 1.468347 18 C px 244 1.438643 11 N px 33 -1.398710 2 C s 270 -1.399890 12 C s 404 1.267628 17 C s 69 1.220568 3 C py Vector 453 Occ=0.000000D+00 E= 3.101770D+00 MO Center= -7.5D-02, 4.6D-01, -6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 -2.753009 16 C s 344 2.624911 15 C s 33 -2.375533 2 C s 153 1.946578 6 C s 244 1.741953 11 N px 442 1.654568 18 C py 277 1.622135 12 C px 788 -1.601700 33 O s 132 1.536551 5 C py 154 -1.531481 6 C s Vector 454 Occ=0.000000D+00 E= 3.108500D+00 MO Center= -2.0D-01, 5.1D-01, -8.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.094921 12 C s 352 -3.353526 15 C py 404 -3.347473 17 C s 94 3.208477 4 C s 244 -3.217218 11 N px 494 -3.054694 20 C s 274 -2.960108 12 C px 374 2.959004 16 C s 434 2.970621 18 C s 277 -2.623422 12 C px Vector 455 Occ=0.000000D+00 E= 3.122996D+00 MO Center= 9.1D-02, 8.6D-01, -8.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 8.273949 12 C s 352 -5.621649 15 C py 374 -4.310312 16 C s 494 -3.961753 20 C s 269 -2.698504 12 C s 344 2.148401 15 C s 33 -2.128966 2 C s 501 2.043657 20 C px 381 -1.965066 16 C px 442 1.952120 18 C py Vector 456 Occ=0.000000D+00 E= 3.152970D+00 MO Center= -1.3D-01, -1.2D+00, -3.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 699 -3.806376 29 C s 609 3.514019 26 C s 788 3.063255 33 O s 758 -2.906261 32 O s 441 -2.592869 18 C px 640 -2.184470 27 C s 670 2.075805 28 C s 639 1.853842 27 C s 669 -1.683738 28 C s 374 -1.642624 16 C s Vector 457 Occ=0.000000D+00 E= 3.166830D+00 MO Center= 1.2D-01, -5.4D-01, -1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 699 3.084232 29 C s 788 -2.889970 33 O s 609 -2.829972 26 C s 441 2.641683 18 C px 758 2.565118 32 O s 640 2.124851 27 C s 670 -1.924019 28 C s 270 1.706164 12 C s 471 1.649636 19 C px 639 -1.579730 27 C s Vector 458 Occ=0.000000D+00 E= 3.168452D+00 MO Center= -1.8D-02, 1.5D+00, 2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 1.750551 12 C s 609 1.691814 26 C s 758 -1.622717 32 O s 3 -1.375506 1 C s 344 -1.217872 15 C s 404 -1.195743 17 C s 278 -1.101706 12 C py 670 1.102271 28 C s 441 -1.057864 18 C px 4 1.044903 1 C s Vector 459 Occ=0.000000D+00 E= 3.198179D+00 MO Center= -2.4D-02, 8.5D-01, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 3.597228 18 C s 464 -3.437570 19 C s 494 2.919348 20 C s 404 -1.799546 17 C s 270 1.647231 12 C s 275 -1.643536 12 C py 4 -1.613932 1 C s 463 1.588439 19 C s 128 -1.547825 5 C px 244 1.539191 11 N px Vector 460 Occ=0.000000D+00 E= 3.202793D+00 MO Center= -2.0D-02, 4.3D-01, -6.5D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 4.720265 18 C s 344 -4.286956 15 C s 464 -2.983077 19 C s 494 2.844674 20 C s 374 2.531857 16 C s 404 -1.922609 17 C s 154 -1.694630 6 C s 381 1.592185 16 C px 411 -1.466883 17 C px 501 -1.404877 20 C px Vector 461 Occ=0.000000D+00 E= 3.205810D+00 MO Center= 3.2D-01, 2.8D+00, 5.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.158471 12 C s 352 -1.934597 15 C py 344 1.545949 15 C s 374 -1.472684 16 C s 464 -1.363531 19 C s 463 1.293890 19 C s 343 -1.281185 15 C s 4 -1.254443 1 C s 3 1.205393 1 C s 351 -1.183363 15 C px Vector 462 Occ=0.000000D+00 E= 3.219612D+00 MO Center= 2.2D-01, 8.3D-01, 3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 1.762874 28 C s 270 1.292707 12 C s 700 -1.252741 29 C s 640 -1.172600 27 C s 434 1.165628 18 C s 404 -0.936135 17 C s 758 -0.929079 32 O s 352 -0.893798 15 C py 244 -0.873123 11 N px 344 -0.854210 15 C s Vector 463 Occ=0.000000D+00 E= 3.222836D+00 MO Center= -1.3D-01, -2.0D-01, -5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 3.825577 18 C s 640 2.610090 27 C s 464 -2.306461 19 C s 344 -2.095232 15 C s 610 -1.935528 26 C s 404 -1.810724 17 C s 270 1.750284 12 C s 494 1.731182 20 C s 758 -1.588143 32 O s 670 -1.486090 28 C s Vector 464 Occ=0.000000D+00 E= 3.235117D+00 MO Center= -4.9D-01, -3.5D+00, 1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.979097 3 C s 129 0.955936 5 C py 94 0.895410 4 C s 99 -0.860152 4 C py 374 0.826967 16 C s 270 -0.737606 12 C s 305 0.667548 13 N py 351 0.653382 15 C px 93 -0.647030 4 C s 153 -0.607749 6 C s Vector 465 Occ=0.000000D+00 E= 3.238259D+00 MO Center= 6.5D-02, 1.1D+00, 2.2D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -3.642873 28 C s 640 3.471623 27 C s 700 2.522574 29 C s 610 -2.365198 26 C s 678 -1.631464 28 C py 648 1.324865 27 C py 647 1.092631 27 C px 464 0.964963 19 C s 707 -0.910635 29 C px 742 -0.881553 31 H s Vector 466 Occ=0.000000D+00 E= 3.245260D+00 MO Center= -2.4D-03, 7.2D-01, -4.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 2.174806 5 C py 270 -2.012165 12 C s 99 -1.896947 4 C py 93 -1.801993 4 C s 63 1.767289 3 C s 305 1.725100 13 N py 131 1.459885 5 C px 245 -1.412537 11 N py 153 -1.328285 6 C s 494 -1.232546 20 C s Vector 467 Occ=0.000000D+00 E= 3.260767D+00 MO Center= -1.1D-01, -6.8D-01, 6.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 6.901644 12 C s 352 -5.423987 15 C py 494 -5.345408 20 C s 374 -4.880897 16 C s 344 3.134498 15 C s 580 2.544020 25 N s 501 2.429271 20 C px 464 2.251681 19 C s 442 2.201082 18 C py 381 -2.161278 16 C px Vector 468 Occ=0.000000D+00 E= 3.262741D+00 MO Center= -1.8D-01, -5.3D-01, -6.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 4.104305 28 C s 640 -4.006088 27 C s 494 3.763922 20 C s 700 -2.897113 29 C s 610 2.561191 26 C s 464 -2.522109 19 C s 270 -2.346175 12 C s 352 2.039701 15 C py 678 1.988978 28 C py 648 -1.649773 27 C py Vector 469 Occ=0.000000D+00 E= 3.278377D+00 MO Center= 6.7D-01, 2.8D+00, 5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 1.882455 12 C s 494 -1.722519 20 C s 352 -1.421580 15 C py 382 1.104797 16 C py 351 1.086879 15 C px 442 0.756990 18 C py 434 0.743476 18 C s 501 0.733155 20 C px 412 0.690916 17 C py 154 -0.643087 6 C s Vector 470 Occ=0.000000D+00 E= 3.282953D+00 MO Center= -3.5D-02, 4.9D-01, 5.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 4.220152 16 C s 351 3.365073 15 C px 494 -2.768094 20 C s 640 2.432920 27 C s 670 -2.221731 28 C s 4 2.202358 1 C s 277 -2.114349 12 C px 344 -1.945867 15 C s 124 1.678913 5 C s 102 1.559061 4 C py Vector 471 Occ=0.000000D+00 E= 3.291001D+00 MO Center= 1.0D-01, 1.9D-01, 9.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 2.959987 15 C px 374 2.681688 16 C s 277 -1.638992 12 C px 4 1.363064 1 C s 494 -1.348156 20 C s 640 -1.340935 27 C s 502 -1.195873 20 C py 700 -1.189378 29 C s 124 1.175728 5 C s 132 -1.162177 5 C py Vector 472 Occ=0.000000D+00 E= 3.293917D+00 MO Center= 7.1D-02, -3.1D-02, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.133210 15 C s 670 -3.001675 28 C s 640 2.754614 27 C s 154 2.142058 6 C s 610 -1.770040 26 C s 494 -1.715175 20 C s 700 1.654833 29 C s 678 -1.340987 28 C py 647 1.239195 27 C px 669 1.215961 28 C s Vector 473 Occ=0.000000D+00 E= 3.306119D+00 MO Center= 8.0D-01, 4.2D+00, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 1.692211 12 C s 494 -1.491815 20 C s 640 1.094449 27 C s 344 -0.949757 15 C s 64 -0.943646 3 C s 670 -0.919769 28 C s 352 -0.912495 15 C py 700 0.743819 29 C s 102 0.592190 4 C py 351 0.580432 15 C px Vector 474 Occ=0.000000D+00 E= 3.309010D+00 MO Center= -1.2D-01, -1.1D+00, 3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.097290 12 C s 64 -2.455909 3 C s 352 -2.204383 15 C py 374 -2.143953 16 C s 154 -1.786076 6 C s 494 -1.706334 20 C s 102 1.603600 4 C py 132 1.490530 5 C py 434 1.443755 18 C s 153 1.388007 6 C s Vector 475 Occ=0.000000D+00 E= 3.318190D+00 MO Center= -1.9D-01, -1.4D+00, -6.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.630362 15 C s 278 3.378528 12 C py 434 2.091868 18 C s 4 -2.043809 1 C s 403 1.759200 17 C s 94 -1.742675 4 C s 439 -1.657614 18 C py 463 1.635699 19 C s 63 -1.507286 3 C s 154 1.486551 6 C s Vector 476 Occ=0.000000D+00 E= 3.328872D+00 MO Center= -1.3D-01, -7.9D-01, 2.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 2.282508 12 C py 344 2.106681 15 C s 34 -1.410949 2 C s 434 1.370521 18 C s 351 1.195194 15 C px 463 1.189356 19 C s 494 -1.194511 20 C s 670 1.190723 28 C s 63 -1.166999 3 C s 640 -1.125456 27 C s Vector 477 Occ=0.000000D+00 E= 3.346443D+00 MO Center= -1.4D-01, -1.4D+00, -3.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 2.385049 20 C s 94 -2.149074 4 C s 374 -1.852985 16 C s 64 1.812737 3 C s 34 -1.552648 2 C s 124 1.165109 5 C s 71 1.113272 3 C px 464 -1.060837 19 C s 240 0.926322 11 N s 300 -0.854617 13 N s Vector 478 Occ=0.000000D+00 E= 3.355969D+00 MO Center= 3.5D-01, 2.3D+00, 1.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 6.150629 12 C s 344 -4.039637 15 C s 352 -3.595063 15 C py 374 -3.004219 16 C s 278 -2.981488 12 C py 102 -2.434149 4 C py 4 -2.336877 1 C s 64 2.161417 3 C s 124 -2.039147 5 C s 404 1.905843 17 C s Vector 479 Occ=0.000000D+00 E= 3.380234D+00 MO Center= 1.8D-01, 2.0D+00, 3.0D-05, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.034423 12 C s 352 -2.745484 15 C py 494 -1.699305 20 C s 278 -1.624988 12 C py 94 1.588350 4 C s 344 -1.108411 15 C s 240 -1.063885 11 N s 154 1.025877 6 C s 132 -0.874654 5 C py 4 -0.832571 1 C s Vector 480 Occ=0.000000D+00 E= 3.386572D+00 MO Center= -7.4D-02, -4.4D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 3.409862 4 C s 124 -2.617899 5 C s 64 -2.363477 3 C s 464 -1.889486 19 C s 441 1.683628 18 C px 71 -1.617588 3 C px 34 1.514940 2 C s 404 1.480504 17 C s 63 1.281391 3 C s 154 -1.281941 6 C s Vector 481 Occ=0.000000D+00 E= 3.400394D+00 MO Center= -4.9D-02, 5.5D-01, -8.6D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.689734 12 C s 352 -3.394460 15 C py 154 -3.110015 6 C s 4 2.357039 1 C s 344 -2.200069 15 C s 34 -1.852072 2 C s 278 -1.827928 12 C py 374 -1.828091 16 C s 300 -1.811967 13 N s 585 1.636880 25 N py Vector 482 Occ=0.000000D+00 E= 3.411088D+00 MO Center= 2.6D-01, 2.7D+00, 1.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.693461 2 C s 278 3.459735 12 C py 124 -3.256299 5 C s 352 2.935474 15 C py 270 -2.900641 12 C s 300 2.637362 13 N s 344 2.412911 15 C s 132 2.282413 5 C py 64 -2.078043 3 C s 71 -1.806407 3 C px Vector 483 Occ=0.000000D+00 E= 3.422458D+00 MO Center= 5.8D-02, 2.1D+00, -3.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 -4.234594 12 C s 154 3.903474 6 C s 344 3.690907 15 C s 94 -2.139245 4 C s 404 2.144876 17 C s 4 -2.076382 1 C s 434 -1.846597 18 C s 352 1.815407 15 C py 278 1.721773 12 C py 161 -1.477214 6 C px Vector 484 Occ=0.000000D+00 E= 3.428835D+00 MO Center= 5.0D-01, 4.3D+00, 7.4D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.339191 1 C s 34 -10.148755 2 C s 154 -7.018357 6 C s 64 6.401480 3 C s 42 4.746811 2 C py 12 -3.674221 1 C py 240 3.671760 11 N s 11 -3.637097 1 C px 3 -3.532485 1 C s 33 3.341512 2 C s Vector 485 Occ=0.000000D+00 E= 3.447992D+00 MO Center= 1.2D-01, 1.9D+00, -2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.184815 15 C s 94 -4.217277 4 C s 154 4.090768 6 C s 494 -3.892867 20 C s 374 -3.441028 16 C s 352 -3.145248 15 C py 64 2.857369 3 C s 63 -2.317881 3 C s 34 -2.167876 2 C s 71 2.034533 3 C px Vector 486 Occ=0.000000D+00 E= 3.466863D+00 MO Center= -1.8D-01, -7.1D-01, -3.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.798246 15 C s 374 -3.586055 16 C s 270 3.254334 12 C s 352 -3.197447 15 C py 434 3.185187 18 C s 494 -2.858301 20 C s 154 2.565867 6 C s 94 -2.518199 4 C s 404 1.775170 17 C s 471 1.681405 19 C px Vector 487 Occ=0.000000D+00 E= 3.486788D+00 MO Center= -5.5D-02, -7.5D-01, -1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 5.106697 18 C s 404 -3.761621 17 C s 374 2.260870 16 C s 411 -1.996272 17 C px 580 -1.776667 25 N s 381 1.398283 16 C px 442 1.109914 18 C py 579 0.976756 25 N s 278 0.832713 12 C py 154 -0.810708 6 C s Vector 488 Occ=0.000000D+00 E= 3.502280D+00 MO Center= -4.8D-01, -3.8D+00, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 2.140395 19 C s 640 2.066725 27 C s 610 -1.981332 26 C s 700 -1.794890 29 C s 434 -1.387727 18 C s 670 1.334809 28 C s 699 1.263725 29 C s 494 -1.134631 20 C s 580 1.097525 25 N s 609 1.024606 26 C s Vector 489 Occ=0.000000D+00 E= 3.509995D+00 MO Center= -8.6D-02, -1.2D+00, -1.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -10.619700 20 C s 464 10.515508 19 C s 374 9.715012 16 C s 404 -9.706466 17 C s 351 5.155239 15 C px 501 4.987942 20 C px 471 -4.833523 19 C px 441 -4.802674 18 C px 411 -4.719325 17 C px 381 4.623925 16 C px Vector 490 Occ=0.000000D+00 E= 3.526180D+00 MO Center= 1.3D-01, 3.1D+00, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 8.549396 5 C s 94 -5.099242 4 C s 101 -4.438714 4 C px 352 2.881784 15 C py 404 2.794718 17 C s 131 -2.724172 5 C px 270 -2.570422 12 C s 102 2.283961 4 C py 34 -2.068424 2 C s 72 2.070937 3 C py Vector 491 Occ=0.000000D+00 E= 3.535196D+00 MO Center= -4.2D-01, -1.3D+00, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 3.658320 17 C s 270 3.406966 12 C s 464 2.517122 19 C s 442 -2.348180 18 C py 278 2.208008 12 C py 434 -2.119256 18 C s 132 2.056196 5 C py 124 -2.020722 5 C s 131 1.570278 5 C px 154 -1.563282 6 C s Vector 492 Occ=0.000000D+00 E= 3.554193D+00 MO Center= -2.7D-01, -2.2D+00, 6.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 5.452666 27 C s 670 -5.378900 28 C s 464 -4.879144 19 C s 404 3.444342 17 C s 639 -2.767252 27 C s 669 2.654729 28 C s 441 1.972742 18 C px 678 -1.779042 28 C py 64 1.731506 3 C s 647 1.704309 27 C px Vector 493 Occ=0.000000D+00 E= 3.556491D+00 MO Center= -1.0D-01, -1.0D+00, 6.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 2.761794 27 C s 124 2.395197 5 C s 670 -2.382454 28 C s 270 -1.638491 12 C s 64 -1.608779 3 C s 344 1.579138 15 C s 102 1.492934 4 C py 101 -1.449360 4 C px 610 -1.445659 26 C s 700 1.308066 29 C s Vector 494 Occ=0.000000D+00 E= 3.563191D+00 MO Center= -3.1D-01, -3.0D+00, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -7.780546 28 C s 640 7.616852 27 C s 494 5.119545 20 C s 374 -4.853424 16 C s 351 -3.958202 15 C px 700 3.191211 29 C s 669 3.133849 28 C s 610 -3.069402 26 C s 639 -3.021735 27 C s 678 -2.669973 28 C py Vector 495 Occ=0.000000D+00 E= 3.567611D+00 MO Center= -2.1D-01, -1.4D+00, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.352179 15 C s 374 -3.200838 16 C s 351 -3.022450 15 C px 381 -2.424742 16 C px 102 2.095530 4 C py 434 -2.096548 18 C s 494 2.001991 20 C s 278 1.821533 12 C py 270 1.699254 12 C s 502 1.678120 20 C py Vector 496 Occ=0.000000D+00 E= 3.577583D+00 MO Center= 2.1D-01, 2.7D+00, 7.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 5.532569 4 C s 344 3.990033 15 C s 64 -3.272112 3 C s 270 -2.846990 12 C s 132 -2.293441 5 C py 102 2.046002 4 C py 277 -1.944853 12 C px 374 -1.484343 16 C s 71 -1.433503 3 C px 670 1.352631 28 C s Vector 497 Occ=0.000000D+00 E= 3.587917D+00 MO Center= 3.7D-02, 3.0D+00, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.101654 15 C s 381 -2.103364 16 C px 34 1.960805 2 C s 374 -1.906107 16 C s 101 1.876066 4 C px 196 -1.757342 8 H s 71 -1.703067 3 C px 68 -1.585790 3 C px 270 -1.584480 12 C s 154 -1.530892 6 C s Vector 498 Occ=0.000000D+00 E= 3.598655D+00 MO Center= 7.0D-01, 2.8D+00, 3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.210142 12 C s 64 2.900315 3 C s 344 -2.440374 15 C s 154 -2.278090 6 C s 434 1.976033 18 C s 132 1.884261 5 C py 102 -1.725483 4 C py 210 1.618663 9 H s 71 1.493738 3 C px 158 -1.483050 6 C px Vector 499 Occ=0.000000D+00 E= 3.605810D+00 MO Center= 2.6D-01, 1.8D+00, 1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 2.488091 18 C s 494 2.358202 20 C s 344 -2.146849 15 C s 464 -1.901532 19 C s 374 1.261137 16 C s 94 -1.223719 4 C s 352 1.197473 15 C py 404 -1.136033 17 C s 442 1.073890 18 C py 501 -0.898079 20 C px Vector 500 Occ=0.000000D+00 E= 3.620838D+00 MO Center= 3.9D-01, 2.7D+00, 1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.860193 1 C s 94 -4.267023 4 C s 34 -3.675443 2 C s 124 3.520271 5 C s 131 -3.063854 5 C px 99 -1.927775 4 C py 101 -1.826209 4 C px 670 1.677833 28 C s 344 -1.667813 15 C s 274 1.635713 12 C px Vector 501 Occ=0.000000D+00 E= 3.638911D+00 MO Center= 2.3D-01, 3.3D+00, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.619994 15 C s 124 3.663192 5 C s 94 -2.515353 4 C s 4 2.149803 1 C s 240 2.148068 11 N s 374 -1.913056 16 C s 154 -1.899999 6 C s 270 -1.697653 12 C s 101 -1.429448 4 C px 247 1.372440 11 N px Vector 502 Occ=0.000000D+00 E= 3.645930D+00 MO Center= 4.3D-01, 4.1D+00, -3.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.468463 15 C s 124 2.667625 5 C s 374 -1.962875 16 C s 434 -1.854111 18 C s 94 -1.766749 4 C s 240 1.558339 11 N s 404 1.553698 17 C s 4 1.507472 1 C s 154 -1.171172 6 C s 494 -1.131051 20 C s Vector 503 Occ=0.000000D+00 E= 3.658253D+00 MO Center= -7.5D-02, -4.4D-01, -8.5D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -2.608049 28 C s 640 2.498248 27 C s 154 2.381214 6 C s 270 -2.276864 12 C s 34 1.906218 2 C s 700 1.827764 29 C s 610 -1.757979 26 C s 124 -1.701132 5 C s 64 -1.683011 3 C s 132 -1.585185 5 C py Vector 504 Occ=0.000000D+00 E= 3.676770D+00 MO Center= 1.0D-02, 6.6D-01, -6.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 1.738441 12 C s 374 -1.330217 16 C s 434 -0.960871 18 C s 352 -0.942589 15 C py 670 0.946544 28 C s 640 0.920918 27 C s 124 -0.895934 5 C s 154 0.874181 6 C s 344 0.871624 15 C s 404 0.855255 17 C s Vector 505 Occ=0.000000D+00 E= 3.679435D+00 MO Center= -6.8D-02, -8.7D-01, 1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 7.641665 12 C s 352 -6.079972 15 C py 374 -5.516996 16 C s 434 -5.417422 18 C s 494 -3.919386 20 C s 404 3.476530 17 C s 464 3.121556 19 C s 278 -2.663017 12 C py 442 -2.496931 18 C py 381 -2.181161 16 C px Vector 506 Occ=0.000000D+00 E= 3.693023D+00 MO Center= -1.5D-01, 5.0D-01, -4.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 5.380926 18 C s 154 -3.701860 6 C s 124 2.973773 5 C s 464 -2.713815 19 C s 34 -2.542491 2 C s 278 2.415921 12 C py 494 2.351287 20 C s 270 2.296379 12 C s 132 2.237105 5 C py 670 -2.143332 28 C s Vector 507 Occ=0.000000D+00 E= 3.697416D+00 MO Center= -3.9D-01, -3.3D+00, 2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 6.255105 18 C s 374 6.161924 16 C s 404 -6.178093 17 C s 344 -5.570222 15 C s 464 -5.156338 19 C s 442 4.690450 18 C py 494 3.937149 20 C s 411 -3.278434 17 C px 381 2.703637 16 C px 352 2.379393 15 C py Vector 508 Occ=0.000000D+00 E= 3.709557D+00 MO Center= 3.5D-01, 2.4D+00, -1.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -7.671311 4 C s 4 7.402545 1 C s 34 -7.339052 2 C s 64 6.992018 3 C s 494 5.802017 20 C s 154 -4.882018 6 C s 124 4.669133 5 C s 270 -4.056834 12 C s 352 4.049664 15 C py 351 -3.418425 15 C px Vector 509 Occ=0.000000D+00 E= 3.719287D+00 MO Center= -2.4D-01, -1.4D+00, -2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.079780 20 C s 64 -2.953187 3 C s 640 -2.829958 27 C s 352 2.748535 15 C py 670 2.682080 28 C s 4 -2.356783 1 C s 102 2.062524 4 C py 278 2.055152 12 C py 464 -2.008484 19 C s 404 -1.975378 17 C s Vector 510 Occ=0.000000D+00 E= 3.733932D+00 MO Center= 1.4D-02, 1.5D+00, -2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 7.691186 3 C s 4 6.625103 1 C s 278 -5.949285 12 C py 352 -5.293397 15 C py 34 -4.926918 2 C s 102 -4.812252 4 C py 124 4.251068 5 C s 94 -4.195928 4 C s 154 -3.733445 6 C s 344 -3.665480 15 C s Vector 511 Occ=0.000000D+00 E= 3.738843D+00 MO Center= -2.1D-01, -1.9D+00, 3.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.206181 15 C s 374 -3.549355 16 C s 580 2.533347 25 N s 442 2.475233 18 C py 154 2.399019 6 C s 433 -1.965552 18 C s 381 -1.923537 16 C px 124 -1.691432 5 C s 351 -1.570173 15 C px 441 1.557834 18 C px Vector 512 Occ=0.000000D+00 E= 3.763421D+00 MO Center= -6.3D-02, 3.6D-01, -5.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 16.673235 15 C s 278 13.260575 12 C py 464 9.740417 19 C s 270 -8.894509 12 C s 352 7.352615 15 C py 154 -7.126908 6 C s 434 -6.266703 18 C s 494 -6.272381 20 C s 132 5.036322 5 C py 404 4.980098 17 C s Vector 513 Occ=0.000000D+00 E= 3.781252D+00 MO Center= 4.1D-01, 2.1D+00, 4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.443471 15 C s 64 -4.899390 3 C s 404 4.889614 17 C s 278 4.813478 12 C py 270 -4.445881 12 C s 352 4.367009 15 C py 374 -4.016634 16 C s 351 -3.640483 15 C px 441 3.073791 18 C px 502 2.866610 20 C py Vector 514 Occ=0.000000D+00 E= 3.795549D+00 MO Center= 6.2D-01, 3.5D+00, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -10.932270 6 C s 64 10.061762 3 C s 34 -7.703499 2 C s 4 5.947982 1 C s 124 5.319072 5 C s 132 4.170779 5 C py 161 4.113292 6 C px 102 -3.422761 4 C py 464 -3.427485 19 C s 42 3.390461 2 C py Vector 515 Occ=0.000000D+00 E= 3.818766D+00 MO Center= -3.5D-01, 2.6D-01, -1.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 4.793841 12 C py 344 4.588280 15 C s 374 3.324393 16 C s 270 -3.301633 12 C s 352 3.169805 15 C py 64 -2.601454 3 C s 351 2.309599 15 C px 441 -2.205554 18 C px 404 -1.892316 17 C s 102 1.809177 4 C py Vector 516 Occ=0.000000D+00 E= 3.823822D+00 MO Center= -3.4D-01, -2.1D+00, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 4.893556 16 C s 278 4.861936 12 C py 344 4.259788 15 C s 352 4.094881 15 C py 270 -3.784196 12 C s 494 3.523816 20 C s 64 -3.076565 3 C s 102 2.730367 4 C py 640 2.586472 27 C s 670 -2.443740 28 C s Vector 517 Occ=0.000000D+00 E= 3.834933D+00 MO Center= -9.0D-03, -5.1D-01, -3.0D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 2.816089 17 C s 154 -2.513964 6 C s 270 -2.453746 12 C s 494 2.430718 20 C s 278 2.156095 12 C py 344 1.978016 15 C s 352 1.940012 15 C py 442 -1.916472 18 C py 153 1.898841 6 C s 33 -1.595927 2 C s Vector 518 Occ=0.000000D+00 E= 3.837762D+00 MO Center= -3.0D-01, -2.7D+00, 2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 5.116322 15 C s 434 -4.259505 18 C s 270 -4.001571 12 C s 278 3.839306 12 C py 404 3.327192 17 C s 352 3.171860 15 C py 580 2.796700 25 N s 374 -2.759946 16 C s 154 -2.242401 6 C s 442 2.098070 18 C py Vector 519 Occ=0.000000D+00 E= 3.854846D+00 MO Center= 1.2D-01, 8.4D-01, 6.8D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.284026 12 C s 352 -3.696386 15 C py 34 -3.501306 2 C s 494 -2.685893 20 C s 153 -2.265468 6 C s 33 2.226339 2 C s 670 2.164558 28 C s 4 1.797368 1 C s 640 -1.778401 27 C s 3 -1.664410 1 C s Vector 520 Occ=0.000000D+00 E= 3.861749D+00 MO Center= 2.5D-01, 1.1D+00, 1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 6.195557 6 C s 374 6.113074 16 C s 4 -5.532644 1 C s 404 -5.028612 17 C s 344 -4.618430 15 C s 132 -4.429854 5 C py 94 3.783215 4 C s 34 3.533419 2 C s 64 -3.401861 3 C s 351 3.413118 15 C px Vector 521 Occ=0.000000D+00 E= 3.867382D+00 MO Center= -2.4D-01, -2.0D+00, -1.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 6.558612 16 C s 494 6.104881 20 C s 278 5.493072 12 C py 352 5.150456 15 C py 270 -4.452781 12 C s 404 -4.016796 17 C s 464 -3.971925 19 C s 344 3.951989 15 C s 64 -3.334066 3 C s 102 2.895271 4 C py Vector 522 Occ=0.000000D+00 E= 3.873842D+00 MO Center= 2.7D-02, 2.7D-02, 1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 7.562478 19 C s 494 -6.237236 20 C s 434 -3.737407 18 C s 404 2.735239 17 C s 441 -2.142506 18 C px 351 2.031901 15 C px 412 2.035766 17 C py 154 -1.971004 6 C s 471 -1.936387 19 C px 382 1.879396 16 C py Vector 523 Occ=0.000000D+00 E= 3.879515D+00 MO Center= 9.3D-02, 6.2D-01, -1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.110056 15 C s 278 3.612137 12 C py 494 -3.050885 20 C s 404 2.873972 17 C s 464 -2.547460 19 C s 94 -2.397227 4 C s 463 2.388456 19 C s 441 2.315049 18 C px 154 -2.000352 6 C s 373 -1.872362 16 C s Vector 524 Occ=0.000000D+00 E= 3.885222D+00 MO Center= 9.5D-02, -1.1D+00, 5.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 7.702947 17 C s 441 3.623991 18 C px 434 -3.578103 18 C s 411 2.501987 17 C px 494 -2.417777 20 C s 403 -2.384511 17 C s 131 -2.311600 5 C px 154 2.161135 6 C s 374 -2.117338 16 C s 101 -2.004489 4 C px Vector 525 Occ=0.000000D+00 E= 3.895247D+00 MO Center= 5.7D-01, 2.8D+00, 2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 3.749956 19 C s 64 3.451249 3 C s 34 -2.930084 2 C s 3 2.616749 1 C s 374 -2.594294 16 C s 270 -2.560815 12 C s 33 2.488941 2 C s 153 -2.127947 6 C s 441 -2.010166 18 C px 63 -1.902477 3 C s Vector 526 Occ=0.000000D+00 E= 3.900438D+00 MO Center= -4.0D-01, -1.9D+00, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.305775 15 C s 404 -3.797187 17 C s 278 2.941028 12 C py 270 2.753499 12 C s 154 -2.738673 6 C s 464 2.534974 19 C s 441 -2.497155 18 C px 403 2.411013 17 C s 493 -1.785252 20 C s 343 -1.525041 15 C s Vector 527 Occ=0.000000D+00 E= 3.906020D+00 MO Center= -3.5D-01, -4.5D+00, -7.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 1.924412 18 C s 270 -1.736561 12 C s 344 -1.679203 15 C s 352 1.362837 15 C py 464 -1.112998 19 C s 381 0.958951 16 C px 403 -0.831031 17 C s 374 0.824587 16 C s 501 -0.776757 20 C px 442 -0.741817 18 C py Vector 528 Occ=0.000000D+00 E= 3.909882D+00 MO Center= 2.7D-01, 3.2D+00, 1.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 2.913088 15 C s 124 -2.588964 5 C s 102 -2.186412 4 C py 131 2.104843 5 C px 132 2.045455 5 C py 4 -1.855347 1 C s 128 -1.636329 5 C px 98 -1.581954 4 C px 34 1.520511 2 C s 278 1.494745 12 C py Vector 529 Occ=0.000000D+00 E= 3.911918D+00 MO Center= 9.8D-02, 9.6D-01, -2.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.899949 1 C s 64 -1.515824 3 C s 3 -1.386728 1 C s 102 1.271436 4 C py 63 1.114983 3 C s 131 -0.901289 5 C px 403 -0.887896 17 C s 124 0.874811 5 C s 351 0.836479 15 C px 132 -0.806026 5 C py Vector 530 Occ=0.000000D+00 E= 3.924758D+00 MO Center= -9.9D-02, -3.2D-01, 1.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.666534 12 C s 94 -2.347155 4 C s 102 2.255145 4 C py 124 2.044964 5 C s 464 1.992512 19 C s 374 -1.617409 16 C s 670 -1.612452 28 C s 131 -1.538606 5 C px 640 1.522267 27 C s 64 -1.397587 3 C s Vector 531 Occ=0.000000D+00 E= 3.946451D+00 MO Center= -3.1D-01, -2.8D+00, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.223646 12 C s 344 -2.983010 15 C s 352 -2.515804 15 C py 434 2.268394 18 C s 278 -1.761827 12 C py 404 -1.652459 17 C s 669 -1.227459 28 C s 579 1.194159 25 N s 411 -1.105747 17 C px 615 -0.958704 26 C py Vector 532 Occ=0.000000D+00 E= 3.958560D+00 MO Center= -4.9D-01, -3.4D+00, 5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 6.940899 27 C s 670 -6.790752 28 C s 639 -4.229209 27 C s 669 3.934688 28 C s 464 -3.156803 19 C s 610 -2.996868 26 C s 700 2.978707 29 C s 441 2.686805 18 C px 674 -2.237844 28 C px 647 2.203746 27 C px Vector 533 Occ=0.000000D+00 E= 3.965655D+00 MO Center= -1.9D-01, -2.9D+00, -4.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.837111 3 C s 434 1.581934 18 C s 102 -1.537280 4 C py 670 1.371704 28 C s 640 -1.356846 27 C s 494 1.312882 20 C s 374 -1.234531 16 C s 124 -1.129617 5 C s 277 1.120598 12 C px 464 -1.106237 19 C s Vector 534 Occ=0.000000D+00 E= 3.969436D+00 MO Center= -5.5D-02, -1.1D-01, 6.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 2.922453 5 C s 434 -2.714582 18 C s 670 -2.279163 28 C s 640 2.219513 27 C s 404 1.732614 17 C s 349 -1.689834 15 C py 669 1.436885 28 C s 433 1.364340 18 C s 639 -1.319037 27 C s 154 -1.295848 6 C s Vector 535 Occ=0.000000D+00 E= 3.975344D+00 MO Center= 7.7D-02, 2.5D+00, 7.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 2.196817 20 C s 344 -1.704219 15 C s 270 -1.578219 12 C s 670 1.574316 28 C s 434 -1.537886 18 C s 640 -1.459485 27 C s 102 -1.400781 4 C py 433 1.277062 18 C s 64 1.189510 3 C s 343 1.173671 15 C s Vector 536 Occ=0.000000D+00 E= 3.979078D+00 MO Center= 8.2D-01, 5.4D+00, 3.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.806371 4 C py 64 -0.720300 3 C s 464 0.664833 19 C s 270 0.607219 12 C s 494 -0.589185 20 C s 167 0.501746 6 C d 1 344 0.490525 15 C s 277 -0.469899 12 C px 17 0.450240 1 C d 1 4 -0.445642 1 C s Vector 537 Occ=0.000000D+00 E= 3.982752D+00 MO Center= -1.9D-01, -4.9D-01, 7.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 2.228058 4 C py 344 2.185242 15 C s 64 -1.932629 3 C s 4 -1.580220 1 C s 34 1.438294 2 C s 343 -1.330002 15 C s 3 1.235970 1 C s 434 1.225957 18 C s 404 -1.157743 17 C s 494 -1.140463 20 C s Vector 538 Occ=0.000000D+00 E= 3.990571D+00 MO Center= 2.6D-01, -8.1D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 1.987062 12 C s 434 1.331980 18 C s 64 -1.062584 3 C s 102 1.008965 4 C py 352 -0.991317 15 C py 374 -0.850120 16 C s 132 -0.833854 5 C py 433 -0.818458 18 C s 154 0.810533 6 C s 34 0.736287 2 C s Vector 539 Occ=0.000000D+00 E= 3.995354D+00 MO Center= -5.7D-01, -3.1D+00, 8.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 1.835132 5 C s 705 1.040028 29 C py 584 -1.010874 25 N px 344 0.986460 15 C s 102 0.941284 4 C py 64 -0.916638 3 C s 674 0.805472 28 C px 94 -0.797173 4 C s 615 -0.773015 26 C py 434 0.760131 18 C s Vector 540 Occ=0.000000D+00 E= 4.000345D+00 MO Center= -9.7D-02, 5.8D-01, -2.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -1.517367 28 C s 64 1.434097 3 C s 640 1.057061 27 C s 102 -1.014462 4 C py 4 0.786411 1 C s 94 -0.741433 4 C s 647 0.744795 27 C px 34 -0.715702 2 C s 669 0.697643 28 C s 618 -0.690849 26 C py Vector 541 Occ=0.000000D+00 E= 4.008762D+00 MO Center= -8.8D-02, -2.2D+00, -7.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 3.294282 20 C s 464 -2.735615 19 C s 102 -2.590457 4 C py 64 2.019249 3 C s 351 -1.965485 15 C px 154 -1.897420 6 C s 94 1.764814 4 C s 277 1.770751 12 C px 441 1.743050 18 C px 132 1.668598 5 C py Vector 542 Occ=0.000000D+00 E= 4.016958D+00 MO Center= -3.0D-01, -2.8D-01, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.871765 3 C s 670 1.520326 28 C s 700 -1.508121 29 C s 640 -1.469512 27 C s 610 1.398137 26 C s 102 -1.389321 4 C py 404 -1.354602 17 C s 154 -1.088834 6 C s 34 -1.058412 2 C s 494 0.980137 20 C s Vector 543 Occ=0.000000D+00 E= 4.020733D+00 MO Center= -5.1D-02, -2.4D-01, 2.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -1.813060 28 C s 640 1.768945 27 C s 154 1.573885 6 C s 132 -1.158078 5 C py 4 -0.998543 1 C s 610 -0.990965 26 C s 277 -0.928706 12 C px 700 0.914211 29 C s 404 -0.861418 17 C s 64 -0.820801 3 C s Vector 544 Occ=0.000000D+00 E= 4.022587D+00 MO Center= 4.1D-02, -1.2D+00, 5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 1.996451 6 C s 404 -1.712287 17 C s 374 1.609804 16 C s 132 -1.577692 5 C py 351 1.460143 15 C px 277 -1.206410 12 C px 434 0.958960 18 C s 441 -0.947065 18 C px 4 -0.804084 1 C s 102 0.785234 4 C py Vector 545 Occ=0.000000D+00 E= 4.038713D+00 MO Center= 5.7D-02, 7.2D-01, 5.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 2.969803 19 C s 441 -2.466379 18 C px 404 -2.306964 17 C s 374 2.293799 16 C s 351 1.601226 15 C px 471 -1.402383 19 C px 494 -1.272724 20 C s 381 1.230571 16 C px 344 -1.209470 15 C s 343 1.056894 15 C s Vector 546 Occ=0.000000D+00 E= 4.046541D+00 MO Center= -3.9D-03, -4.7D-01, 2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 3.192942 17 C s 464 -2.704559 19 C s 441 2.631942 18 C px 374 -2.405518 16 C s 670 -2.162554 28 C s 640 1.910984 27 C s 494 1.850890 20 C s 610 -1.847147 26 C s 351 -1.751689 15 C px 700 1.710361 29 C s Vector 547 Occ=0.000000D+00 E= 4.052131D+00 MO Center= -9.8D-02, -1.5D-01, -6.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 2.988920 15 C py 404 2.614784 17 C s 344 2.547391 15 C s 434 -2.349927 18 C s 270 -2.311601 12 C s 154 -2.271451 6 C s 442 -2.183404 18 C py 132 2.098861 5 C py 411 1.946824 17 C px 277 1.909566 12 C px Vector 548 Occ=0.000000D+00 E= 4.069921D+00 MO Center= -9.5D-03, -4.4D-01, 4.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 3.915293 27 C s 670 -3.710492 28 C s 344 -2.610978 15 C s 610 -2.065422 26 C s 464 1.955662 19 C s 647 1.681175 27 C px 494 -1.652433 20 C s 278 -1.621407 12 C py 351 1.549964 15 C px 434 -1.523742 18 C s Vector 549 Occ=0.000000D+00 E= 4.074609D+00 MO Center= 2.0D-01, 2.9D+00, -1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 1.927582 19 C s 124 -1.547123 5 C s 344 1.442496 15 C s 132 1.412676 5 C py 441 -1.373515 18 C px 278 1.334688 12 C py 434 -1.298035 18 C s 352 1.271955 15 C py 471 -1.179149 19 C px 154 -1.076210 6 C s Vector 550 Occ=0.000000D+00 E= 4.079139D+00 MO Center= 3.3D-01, 2.7D+00, -1.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.892873 15 C s 278 6.181803 12 C py 132 3.880944 5 C py 352 3.835152 15 C py 404 -3.514740 17 C s 154 -3.250252 6 C s 124 -2.975575 5 C s 64 -2.384352 3 C s 374 2.337547 16 C s 270 -2.280799 12 C s Vector 551 Occ=0.000000D+00 E= 4.092908D+00 MO Center= 1.8D-01, 2.4D+00, -4.2D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 1.892177 28 C s 270 1.648391 12 C s 669 -1.555952 28 C s 700 -1.513577 29 C s 64 1.463320 3 C s 352 -1.420046 15 C py 434 -1.170555 18 C s 102 -1.052179 4 C py 640 -1.012898 27 C s 34 -0.968255 2 C s Vector 552 Occ=0.000000D+00 E= 4.093530D+00 MO Center= -3.2D-01, -1.7D+00, -5.4D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 2.737074 12 C py 352 2.453292 15 C py 639 2.175701 27 C s 669 2.142219 28 C s 434 1.735551 18 C s 742 -1.682443 31 H s 728 -1.608834 30 H s 124 -1.521549 5 C s 132 1.449765 5 C py 412 1.361239 17 C py Vector 553 Occ=0.000000D+00 E= 4.104773D+00 MO Center= 1.7D-01, 2.7D+00, 6.9D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.509285 12 C s 102 1.896490 4 C py 33 1.739452 2 C s 153 -1.723315 6 C s 352 -1.706870 15 C py 3 1.682351 1 C s 278 1.579455 12 C py 63 -1.566914 3 C s 154 1.548226 6 C s 374 -1.526714 16 C s Vector 554 Occ=0.000000D+00 E= 4.105630D+00 MO Center= 9.7D-02, 8.4D-01, 7.0D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 3.253017 16 C s 102 2.451739 4 C py 154 2.322691 6 C s 270 2.254387 12 C s 278 2.245752 12 C py 640 2.176904 27 C s 3 2.033835 1 C s 93 1.755807 4 C s 94 -1.702250 4 C s 610 -1.489538 26 C s Vector 555 Occ=0.000000D+00 E= 4.111600D+00 MO Center= -2.7D-01, -2.2D+00, -4.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.379159 20 C s 464 -3.732043 19 C s 344 -3.192511 15 C s 278 -2.602298 12 C py 472 -2.088147 19 C py 442 1.895979 18 C py 493 -1.743134 20 C s 580 1.735325 25 N s 102 -1.304056 4 C py 270 1.270213 12 C s Vector 556 Occ=0.000000D+00 E= 4.116704D+00 MO Center= -1.4D-01, -9.3D-01, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 4.086678 16 C s 404 -2.847920 17 C s 344 -2.133559 15 C s 64 2.115444 3 C s 640 -1.911209 27 C s 373 -1.759273 16 C s 442 1.731569 18 C py 412 -1.672477 17 C py 94 -1.648272 4 C s 463 -1.520270 19 C s Vector 557 Occ=0.000000D+00 E= 4.120762D+00 MO Center= -1.6D-01, 7.3D-01, -5.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 5.161479 19 C s 494 -4.193158 20 C s 154 -3.351941 6 C s 94 3.285164 4 C s 270 2.866773 12 C s 131 2.640981 5 C px 93 -2.503118 4 C s 352 -2.432212 15 C py 132 1.951223 5 C py 404 -1.899320 17 C s Vector 558 Occ=0.000000D+00 E= 4.126450D+00 MO Center= -1.1D-01, -4.8D-01, -3.9D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 2.043959 17 C s 270 1.671920 12 C s 132 1.340687 5 C py 153 1.246400 6 C s 3 1.210548 1 C s 344 -1.202286 15 C s 154 -1.192767 6 C s 374 -1.059410 16 C s 433 1.055752 18 C s 33 1.035503 2 C s Vector 559 Occ=0.000000D+00 E= 4.129229D+00 MO Center= -3.0D-01, 5.5D-02, -7.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 3.299959 6 C s 94 -2.890972 4 C s 102 2.846740 4 C py 670 2.779935 28 C s 64 -2.681439 3 C s 3 2.340484 1 C s 640 -2.325590 27 C s 131 -2.276202 5 C px 93 2.127776 4 C s 700 -1.930192 29 C s Vector 560 Occ=0.000000D+00 E= 4.131701D+00 MO Center= -3.9D-01, -1.6D+00, -5.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.109646 3 C s 102 -2.001711 4 C py 154 -1.591916 6 C s 3 -1.193640 1 C s 434 1.127868 18 C s 277 1.069668 12 C px 132 1.051063 5 C py 4 0.917549 1 C s 34 -0.916420 2 C s 159 0.885208 6 C py Vector 561 Occ=0.000000D+00 E= 4.139065D+00 MO Center= -3.1D-01, -1.7D+00, 6.9D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.268549 12 C s 344 -3.982669 15 C s 352 -1.921687 15 C py 94 1.897499 4 C s 434 1.814816 18 C s 33 1.588794 2 C s 404 -1.424231 17 C s 278 -1.345511 12 C py 442 -1.322141 18 C py 610 -1.249803 26 C s Vector 562 Occ=0.000000D+00 E= 4.143282D+00 MO Center= 3.7D-01, 3.3D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.181501 2 C s 3 1.139026 1 C s 278 0.955156 12 C py 124 -0.915900 5 C s 159 -0.821334 6 C py 404 -0.747763 17 C s 344 0.725756 15 C s 69 -0.705734 3 C py 374 0.702461 16 C s 102 0.622558 4 C py Vector 563 Occ=0.000000D+00 E= 4.152429D+00 MO Center= -5.0D-01, -4.0D+00, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 4.708920 27 C s 670 -4.726065 28 C s 700 3.439407 29 C s 610 -3.383023 26 C s 374 2.647370 16 C s 678 -1.898707 28 C py 94 -1.881429 4 C s 494 -1.799803 20 C s 648 1.756877 27 C py 404 -1.501428 17 C s Vector 564 Occ=0.000000D+00 E= 4.165914D+00 MO Center= -7.4D-02, -6.9D-01, -1.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.934742 12 C s 344 -4.370725 15 C s 124 3.664299 5 C s 352 -3.665082 15 C py 374 -3.627212 16 C s 404 3.062135 17 C s 278 -2.652488 12 C py 153 1.564655 6 C s 33 -1.549927 2 C s 94 -1.514556 4 C s Vector 565 Occ=0.000000D+00 E= 4.170233D+00 MO Center= -3.0D-01, -1.0D+00, 2.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.291066 12 C s 344 -4.794157 15 C s 352 -4.049248 15 C py 494 -2.802431 20 C s 124 2.649047 5 C s 278 -2.384512 12 C py 382 1.741396 16 C py 434 1.605917 18 C s 609 1.555069 26 C s 33 -1.507726 2 C s Vector 566 Occ=0.000000D+00 E= 4.181755D+00 MO Center= 4.6D-01, 3.4D+00, 8.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.813736 3 C s 344 4.784168 15 C s 94 -3.766320 4 C s 154 -3.467903 6 C s 34 -3.442469 2 C s 63 -3.057403 3 C s 270 -2.608209 12 C s 153 2.412862 6 C s 124 2.301688 5 C s 132 2.242932 5 C py Vector 567 Occ=0.000000D+00 E= 4.194769D+00 MO Center= 3.4D-01, 2.5D+00, 9.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 -2.013990 5 C s 64 1.980336 3 C s 270 1.914499 12 C s 102 -1.876282 4 C py 94 1.841397 4 C s 154 -1.808709 6 C s 131 1.640532 5 C px 132 1.542805 5 C py 494 -1.367438 20 C s 374 1.292626 16 C s Vector 568 Occ=0.000000D+00 E= 4.199066D+00 MO Center= -1.9D-02, -2.7D-01, -4.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.153264 3 C s 132 2.454023 5 C py 154 -2.411199 6 C s 102 -2.386044 4 C py 124 -2.207596 5 C s 344 1.888868 15 C s 442 -1.473967 18 C py 277 1.272758 12 C px 409 1.201416 17 C py 441 1.142001 18 C px Vector 569 Occ=0.000000D+00 E= 4.202329D+00 MO Center= -3.2D-01, -2.9D+00, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 3.502948 18 C s 588 -2.525319 25 N py 580 -2.143018 25 N s 349 -1.776034 15 C py 442 -1.624413 18 C py 343 1.463611 15 C s 615 1.413156 26 C py 499 -1.404628 20 C py 275 -1.358076 12 C py 378 -1.304987 16 C px Vector 570 Occ=0.000000D+00 E= 4.205273D+00 MO Center= 2.6D-01, 3.9D+00, -4.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 2.697344 4 C s 102 -2.446858 4 C py 124 -2.268605 5 C s 64 1.958980 3 C s 494 1.913556 20 C s 131 1.858134 5 C px 270 1.725935 12 C s 98 1.692372 4 C px 240 -1.698195 11 N s 464 -1.680148 19 C s Vector 571 Occ=0.000000D+00 E= 4.210099D+00 MO Center= -1.2D-01, -1.2D+00, 6.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.097518 15 C s 464 2.744730 19 C s 270 -2.643594 12 C s 434 -2.266128 18 C s 441 -2.271201 18 C px 442 -2.188959 18 C py 351 2.130387 15 C px 343 -1.943503 15 C s 471 -1.909043 19 C px 278 1.867939 12 C py Vector 572 Occ=0.000000D+00 E= 4.218536D+00 MO Center= 2.9D-01, 2.9D+00, -1.9D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.099057 12 C s 434 2.901583 18 C s 344 -2.707370 15 C s 154 -2.517938 6 C s 132 2.246512 5 C py 373 2.254659 16 C s 404 -2.003074 17 C s 403 1.832154 17 C s 463 -1.815863 19 C s 94 1.740784 4 C s Vector 573 Occ=0.000000D+00 E= 4.222928D+00 MO Center= 2.1D-01, 1.5D+00, 2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.650000 12 C s 352 -2.166730 15 C py 344 -2.060027 15 C s 494 -1.756666 20 C s 464 1.231755 19 C s 278 -0.968148 12 C py 124 -0.940124 5 C s 382 0.920241 16 C py 349 -0.801281 15 C py 300 0.779206 13 N s Vector 574 Occ=0.000000D+00 E= 4.229535D+00 MO Center= -8.4D-02, 9.5D-01, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -4.316501 17 C s 374 4.070865 16 C s 270 -3.220645 12 C s 494 -2.522054 20 C s 351 2.474450 15 C px 434 2.265211 18 C s 403 2.185534 17 C s 463 -2.063578 19 C s 352 1.899133 15 C py 344 1.805401 15 C s Vector 575 Occ=0.000000D+00 E= 4.230658D+00 MO Center= 2.5D-01, 6.6D-01, -1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 5.518330 19 C s 494 -4.956653 20 C s 351 3.471632 15 C px 374 3.313889 16 C s 277 -2.407264 12 C px 94 -2.270686 4 C s 434 -2.183633 18 C s 132 -2.116016 5 C py 441 -2.098234 18 C px 463 -1.919882 19 C s Vector 576 Occ=0.000000D+00 E= 4.239333D+00 MO Center= -3.9D-02, -1.4D+00, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 3.361862 4 C s 374 -3.364808 16 C s 351 -3.022980 15 C px 493 -2.910109 20 C s 434 -2.850644 18 C s 404 2.820131 17 C s 270 2.388855 12 C s 124 -2.272516 5 C s 463 -2.191853 19 C s 442 -2.179259 18 C py Vector 577 Occ=0.000000D+00 E= 4.243949D+00 MO Center= -5.8D-01, -2.7D+00, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -2.798968 17 C s 351 2.679857 15 C px 270 -2.287150 12 C s 441 -2.214004 18 C px 374 2.140826 16 C s 94 -1.962076 4 C s 728 -1.720309 30 H s 344 1.602612 15 C s 403 1.610112 17 C s 411 -1.586244 17 C px Vector 578 Occ=0.000000D+00 E= 4.249615D+00 MO Center= -6.7D-02, -1.5D+00, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 5.016081 16 C s 352 3.128785 15 C py 270 -2.970991 12 C s 351 2.982465 15 C px 404 -2.595711 17 C s 278 2.202243 12 C py 381 2.166990 16 C px 441 -1.700222 18 C px 124 1.530711 5 C s 373 -1.465897 16 C s Vector 579 Occ=0.000000D+00 E= 4.250802D+00 MO Center= 8.4D-02, 1.3D+00, 5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.326672 12 C s 352 -4.500311 15 C py 344 -3.698023 15 C s 278 -3.539226 12 C py 404 -3.361108 17 C s 494 -2.720932 20 C s 374 1.984041 16 C s 94 1.860832 4 C s 132 -1.702955 5 C py 277 -1.617150 12 C px Vector 580 Occ=0.000000D+00 E= 4.257206D+00 MO Center= 1.6D-01, 1.7D+00, 3.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 6.464631 12 C s 352 -5.011461 15 C py 344 -4.645374 15 C s 278 -3.965170 12 C py 494 -2.633423 20 C s 124 2.376981 5 C s 132 -1.993413 5 C py 404 -1.832785 17 C s 277 -1.809357 12 C px 374 1.699470 16 C s Vector 581 Occ=0.000000D+00 E= 4.261979D+00 MO Center= 1.3D-01, 1.9D+00, -4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.757398 15 C s 270 -3.311467 12 C s 404 3.264260 17 C s 434 -3.142759 18 C s 464 2.969279 19 C s 374 -2.644120 16 C s 494 -2.174793 20 C s 124 -2.034432 5 C s 38 1.745471 2 C px 278 1.622513 12 C py Vector 582 Occ=0.000000D+00 E= 4.266039D+00 MO Center= -1.3D-01, 6.2D-01, -7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 -3.151563 16 C s 94 3.074911 4 C s 351 -3.090089 15 C px 441 2.325884 18 C px 404 2.281896 17 C s 278 -2.180992 12 C py 381 -1.811684 16 C px 102 -1.693029 4 C py 270 1.695361 12 C s 434 -1.581948 18 C s Vector 583 Occ=0.000000D+00 E= 4.269671D+00 MO Center= 1.2D-01, 8.1D-01, 1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.416655 3 C s 154 -4.428705 6 C s 94 -3.278627 4 C s 270 -3.217697 12 C s 34 -3.148950 2 C s 132 2.963865 5 C py 344 2.812135 15 C s 63 -2.548517 3 C s 102 -2.535080 4 C py 274 -2.497299 12 C px Vector 584 Occ=0.000000D+00 E= 4.275612D+00 MO Center= 3.0D-04, 4.2D-01, -1.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 3.986097 15 C py 278 3.702371 12 C py 494 3.598830 20 C s 270 -3.067883 12 C s 132 2.967775 5 C py 131 2.365839 5 C px 351 -2.369321 15 C px 153 -2.352404 6 C s 501 -2.234389 20 C px 441 2.130003 18 C px Vector 585 Occ=0.000000D+00 E= 4.285378D+00 MO Center= 3.8D-01, 1.8D+00, 2.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.355899 6 C py 494 -3.245227 20 C s 38 3.068748 2 C px 8 2.479880 1 C px 9 -2.483988 1 C py 128 -2.426652 5 C px 69 2.319274 3 C py 63 2.183818 3 C s 493 2.072068 20 C s 469 -2.052784 19 C py Vector 586 Occ=0.000000D+00 E= 4.296482D+00 MO Center= 1.9D-01, 1.9D+00, 1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -4.785739 17 C s 124 4.520670 5 C s 374 3.593346 16 C s 270 3.509229 12 C s 494 -3.195395 20 C s 94 -3.127502 4 C s 64 3.089862 3 C s 352 -2.956892 15 C py 348 2.853043 15 C px 154 -2.755807 6 C s Vector 587 Occ=0.000000D+00 E= 4.303078D+00 MO Center= 2.0D-01, 2.7D+00, -1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 2.264221 17 C s 64 -2.028320 3 C s 154 1.921582 6 C s 494 1.843389 20 C s 441 1.763720 18 C px 464 -1.690292 19 C s 270 -1.596146 12 C s 124 -1.456311 5 C s 4 -1.432936 1 C s 352 1.431553 15 C py Vector 588 Occ=0.000000D+00 E= 4.304176D+00 MO Center= -7.9D-02, -6.9D-01, -1.4D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -2.657035 3 C s 34 2.523455 2 C s 494 2.293242 20 C s 4 -2.139473 1 C s 464 -2.051475 19 C s 441 1.983011 18 C px 404 1.953723 17 C s 154 1.908956 6 C s 351 -1.881762 15 C px 131 -1.801662 5 C px Vector 589 Occ=0.000000D+00 E= 4.307801D+00 MO Center= 2.5D-02, 1.5D+00, -3.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.948552 12 C s 34 2.893893 2 C s 4 -2.531490 1 C s 98 -2.176386 4 C px 63 -2.134085 3 C s 438 -1.982350 18 C px 344 -1.889247 15 C s 352 -1.774473 15 C py 64 -1.734976 3 C s 128 -1.741538 5 C px Vector 590 Occ=0.000000D+00 E= 4.310816D+00 MO Center= -5.0D-02, -7.6D-01, -1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 2.067152 19 C s 494 -1.927341 20 C s 64 -1.499821 3 C s 374 1.345715 16 C s 499 -1.215210 20 C py 34 1.075549 2 C s 153 1.041859 6 C s 351 1.019702 15 C px 468 -1.019375 19 C px 469 -0.902223 19 C py Vector 591 Occ=0.000000D+00 E= 4.313596D+00 MO Center= 3.8D-02, -3.6D-01, 3.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 -4.899104 19 C s 270 4.813090 12 C s 352 -3.636662 15 C py 434 2.630282 18 C s 442 2.578340 18 C py 64 2.479486 3 C s 494 2.198421 20 C s 463 1.933897 19 C s 472 -1.924169 19 C py 499 1.665932 20 C py Vector 592 Occ=0.000000D+00 E= 4.317699D+00 MO Center= 2.0D-01, 1.7D+00, 2.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.674393 12 C s 464 -2.145995 19 C s 352 -2.065530 15 C py 434 1.487746 18 C s 374 -1.330663 16 C s 499 1.132734 20 C py 351 -0.998335 15 C px 463 0.977926 19 C s 442 0.971069 18 C py 468 0.936650 19 C px Vector 593 Occ=0.000000D+00 E= 4.319042D+00 MO Center= -2.6D-01, -2.3D+00, 5.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 2.838144 19 C s 270 -2.574650 12 C s 494 -2.294271 20 C s 344 1.942341 15 C s 404 1.888489 17 C s 442 -1.691202 18 C py 34 -1.634162 2 C s 352 1.387174 15 C py 4 1.359898 1 C s 154 -1.348968 6 C s Vector 594 Occ=0.000000D+00 E= 4.331382D+00 MO Center= -5.2D-03, -4.0D-01, 8.8D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 5.179093 15 C px 494 -4.557008 20 C s 441 -4.058614 18 C px 102 -4.002080 4 C py 131 3.954032 5 C px 154 -3.946939 6 C s 374 3.913436 16 C s 270 3.545893 12 C s 64 3.459866 3 C s 404 -3.232136 17 C s Vector 595 Occ=0.000000D+00 E= 4.338012D+00 MO Center= 1.0D-01, 1.3D+00, -3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 3.808916 19 C s 94 3.487629 4 C s 124 -3.155576 5 C s 494 -2.869530 20 C s 64 -2.846721 3 C s 98 2.604669 4 C px 128 2.419494 5 C px 434 -2.174562 18 C s 351 2.102738 15 C px 71 -1.986291 3 C px Vector 596 Occ=0.000000D+00 E= 4.340677D+00 MO Center= 2.0D-01, 1.8D+00, 4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.255703 15 C s 404 4.138459 17 C s 270 -3.876755 12 C s 94 -3.688415 4 C s 374 -3.254532 16 C s 98 -2.953760 4 C px 128 -2.954503 5 C px 351 -2.754153 15 C px 124 2.705292 5 C s 441 2.663291 18 C px Vector 597 Occ=0.000000D+00 E= 4.344390D+00 MO Center= 2.5D-01, 1.7D+00, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -4.206535 6 C s 124 3.983035 5 C s 348 -3.504807 15 C px 102 -3.164334 4 C py 379 -3.137810 16 C py 64 3.070451 3 C s 132 3.065961 5 C py 502 -3.063727 20 C py 94 -2.955873 4 C s 128 -2.851474 5 C px Vector 598 Occ=0.000000D+00 E= 4.354778D+00 MO Center= -4.4D-01, 1.4D-01, -3.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.335158 20 C s 351 -3.537024 15 C px 464 -3.514071 19 C s 438 -3.107847 18 C px 441 3.006210 18 C px 131 -2.496735 5 C px 352 2.399069 15 C py 382 -2.293806 16 C py 270 -2.193865 12 C s 101 -1.949254 4 C px Vector 599 Occ=0.000000D+00 E= 4.357607D+00 MO Center= 3.3D-02, 5.0D-02, -3.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 5.441249 16 C s 344 -4.587363 15 C s 404 -4.179947 17 C s 438 2.555866 18 C px 463 -2.346051 19 C s 352 2.280136 15 C py 351 2.252242 15 C px 494 2.222715 20 C s 468 2.015743 19 C px 522 1.985039 21 H s Vector 600 Occ=0.000000D+00 E= 4.361387D+00 MO Center= 4.7D-01, 2.5D+00, 5.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 3.673305 20 C s 344 -3.163364 15 C s 464 -2.584304 19 C s 352 2.372312 15 C py 382 -2.238191 16 C py 374 2.158195 16 C s 501 -1.989993 20 C px 441 1.889514 18 C px 64 -1.857464 3 C s 412 -1.864619 17 C py Vector 601 Occ=0.000000D+00 E= 4.365863D+00 MO Center= 2.5D-01, 1.5D+00, 1.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.595727 15 C s 494 -4.689143 20 C s 374 -4.178680 16 C s 464 3.861854 19 C s 404 2.871573 17 C s 434 -2.709983 18 C s 382 2.198940 16 C py 501 2.083849 20 C px 64 2.048994 3 C s 34 -1.975931 2 C s Vector 602 Occ=0.000000D+00 E= 4.369484D+00 MO Center= -3.1D-01, -2.5D-01, -4.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -3.009506 28 C s 640 2.994453 27 C s 464 -1.722576 19 C s 494 1.683517 20 C s 728 1.575835 30 H s 154 -1.547034 6 C s 678 -1.523035 28 C py 742 -1.462553 31 H s 648 1.352076 27 C py 610 -1.291760 26 C s Vector 603 Occ=0.000000D+00 E= 4.378735D+00 MO Center= -3.6D-01, -2.2D+00, 7.1D-04, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.773934 16 C s 404 -2.756499 17 C s 270 -1.901708 12 C s 352 1.789804 15 C py 154 1.469533 6 C s 102 1.366769 4 C py 64 -1.301211 3 C s 131 -1.283978 5 C px 132 -1.178187 5 C py 344 -1.077910 15 C s Vector 604 Occ=0.000000D+00 E= 4.381051D+00 MO Center= -8.5D-02, 4.0D-01, -2.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -1.516831 20 C s 270 1.388393 12 C s 404 -1.319771 17 C s 352 -1.270104 15 C py 154 1.114947 6 C s 640 0.985797 27 C s 374 0.950841 16 C s 344 -0.915644 15 C s 670 -0.913362 28 C s 434 0.894656 18 C s Vector 605 Occ=0.000000D+00 E= 4.384432D+00 MO Center= -6.2D-01, -5.2D+00, 1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 1.606011 15 C s 404 1.420877 17 C s 442 -1.390390 18 C py 464 1.371576 19 C s 374 -1.150015 16 C s 639 1.068632 27 C s 669 1.004580 28 C s 588 -0.928514 25 N py 580 -0.918431 25 N s 687 0.922633 28 C d 0 Vector 606 Occ=0.000000D+00 E= 4.387284D+00 MO Center= -4.4D-01, -3.1D+00, -6.8D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 -1.821970 18 C py 580 -1.795084 25 N s 639 1.788040 27 C s 434 1.680827 18 C s 588 -1.592282 25 N py 669 1.563951 28 C s 352 1.177543 15 C py 615 1.111211 26 C py 494 1.028369 20 C s 705 1.001689 29 C py Vector 607 Occ=0.000000D+00 E= 4.391225D+00 MO Center= 9.8D-03, 1.2D+00, 1.7D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.637272 12 C s 154 -3.181468 6 C s 64 -2.383941 3 C s 132 2.336426 5 C py 352 -1.975686 15 C py 34 1.886816 2 C s 374 -1.868531 16 C s 63 1.830863 3 C s 351 -1.773942 15 C px 94 1.710546 4 C s Vector 608 Occ=0.000000D+00 E= 4.397922D+00 MO Center= -4.0D-01, -1.2D+00, -3.5D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.868946 12 C s 352 -2.672299 15 C py 34 1.434598 2 C s 64 -1.307981 3 C s 499 1.227920 20 C py 439 -1.207532 18 C py 434 1.187222 18 C s 348 -1.068755 15 C px 240 -0.983214 11 N s 154 0.955690 6 C s Vector 609 Occ=0.000000D+00 E= 4.408071D+00 MO Center= 1.2D-01, 1.2D+00, -4.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 3.840372 6 C s 434 -2.298909 18 C s 132 -2.234116 5 C py 4 -2.099263 1 C s 63 -1.794067 3 C s 161 -1.690854 6 C px 64 1.603672 3 C s 158 -1.402984 6 C px 210 1.393863 9 H s 277 -1.371646 12 C px Vector 610 Occ=0.000000D+00 E= 4.409542D+00 MO Center= 3.3D-01, 3.6D+00, 3.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 3.365046 6 C s 64 2.490087 3 C s 132 -2.384134 5 C py 63 -1.996746 3 C s 34 -1.984449 2 C s 494 -1.945941 20 C s 270 -1.830000 12 C s 464 1.828508 19 C s 71 1.668604 3 C px 153 -1.521625 6 C s Vector 611 Occ=0.000000D+00 E= 4.416235D+00 MO Center= -7.6D-02, -1.6D+00, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 674 2.605779 28 C px 644 2.311828 27 C px 670 -2.305420 28 C s 700 2.244135 29 C s 270 2.075650 12 C s 154 -2.018039 6 C s 705 1.948597 29 C py 610 -1.905620 26 C s 640 1.811694 27 C s 404 1.666136 17 C s Vector 612 Occ=0.000000D+00 E= 4.420367D+00 MO Center= 2.6D-01, 1.5D+00, 3.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -4.707929 6 C s 4 4.474348 1 C s 34 -3.396504 2 C s 270 3.089270 12 C s 64 2.619245 3 C s 464 2.439504 19 C s 494 -2.371631 20 C s 161 2.048604 6 C px 498 2.011010 20 C px 274 -1.880628 12 C px Vector 613 Occ=0.000000D+00 E= 4.427496D+00 MO Center= 1.9D-01, 4.6D-01, 2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 1.708263 16 C s 381 1.503704 16 C px 404 -1.440438 17 C s 441 -1.199308 18 C px 270 -1.100730 12 C s 502 -1.101779 20 C py 411 -1.067742 17 C px 277 0.957175 12 C px 536 0.950597 22 H s 639 -0.916535 27 C s Vector 614 Occ=0.000000D+00 E= 4.430752D+00 MO Center= -4.0D-02, -2.2D-01, -3.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.214540 3 C s 640 1.994126 27 C s 102 -1.743601 4 C py 348 1.709185 15 C px 610 -1.664679 26 C s 275 1.578944 12 C py 669 -1.586767 28 C s 615 -1.415823 26 C py 63 -1.371255 3 C s 644 1.373105 27 C px Vector 615 Occ=0.000000D+00 E= 4.432315D+00 MO Center= 8.5D-02, -2.7D-02, -7.7D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 3.411710 16 C s 4 2.879558 1 C s 34 -2.889488 2 C s 351 2.862256 15 C px 344 -2.710094 15 C s 381 2.681114 16 C px 404 -2.445181 17 C s 441 -2.292950 18 C px 411 -2.173457 17 C px 154 -2.083999 6 C s Vector 616 Occ=0.000000D+00 E= 4.438381D+00 MO Center= -3.7D-01, -4.8D-01, -4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.919657 15 C s 494 -3.722420 20 C s 94 -2.853350 4 C s 102 2.856257 4 C py 464 2.830449 19 C s 378 -2.580742 16 C px 275 -2.460339 12 C py 349 -2.455635 15 C py 501 2.378241 20 C px 434 -2.190882 18 C s Vector 617 Occ=0.000000D+00 E= 4.448006D+00 MO Center= -1.6D-01, -1.4D+00, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -2.696205 17 C s 374 2.501396 16 C s 344 -1.762173 15 C s 502 -1.179890 20 C py 278 -1.160103 12 C py 699 1.138810 29 C s 349 1.061346 15 C py 411 -1.063827 17 C px 639 -1.057768 27 C s 441 -1.041355 18 C px Vector 618 Occ=0.000000D+00 E= 4.455690D+00 MO Center= -6.1D-02, -8.9D-01, -7.8D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 2.738793 15 C s 270 -2.458028 12 C s 64 -1.718915 3 C s 278 1.645296 12 C py 352 1.634909 15 C py 154 1.498608 6 C s 434 -1.335639 18 C s 585 -1.318354 25 N py 102 1.280406 4 C py 639 -1.273575 27 C s Vector 619 Occ=0.000000D+00 E= 4.460915D+00 MO Center= -1.3D-02, -1.2D+00, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.935354 16 C s 464 2.732950 19 C s 351 2.624799 15 C px 441 -2.439934 18 C px 404 -2.195628 17 C s 494 -2.169665 20 C s 4 1.962446 1 C s 124 1.873721 5 C s 348 -1.803565 15 C px 34 -1.690788 2 C s Vector 620 Occ=0.000000D+00 E= 4.462781D+00 MO Center= 5.5D-02, -6.1D-01, 3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 348 1.841067 15 C px 669 -1.665442 28 C s 438 -1.552297 18 C px 468 -1.534596 19 C px 274 -1.511982 12 C px 64 1.489882 3 C s 670 1.384440 28 C s 378 1.352220 16 C px 705 -1.331432 29 C py 585 -1.285918 25 N py Vector 621 Occ=0.000000D+00 E= 4.475965D+00 MO Center= 3.0D-01, 2.2D+00, -5.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 1.902888 6 C s 670 -1.856853 28 C s 640 1.796076 27 C s 64 -1.700993 3 C s 4 -1.499949 1 C s 124 -1.482525 5 C s 610 -1.462959 26 C s 34 1.425494 2 C s 382 -1.404370 16 C py 344 1.209313 15 C s Vector 622 Occ=0.000000D+00 E= 4.484176D+00 MO Center= 2.1D-01, 3.1D+00, 2.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.778961 1 C s 124 1.596230 5 C s 154 -1.554409 6 C s 34 -1.322464 2 C s 344 -1.130900 15 C s 404 1.030952 17 C s 348 -1.005386 15 C px 382 0.995695 16 C py 270 0.936780 12 C s 378 -0.921638 16 C px Vector 623 Occ=0.000000D+00 E= 4.492958D+00 MO Center= 2.9D-01, 2.5D+00, -3.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 3.346485 20 C s 404 2.722148 17 C s 277 2.394011 12 C px 154 -2.271951 6 C s 132 2.253037 5 C py 464 -2.165416 19 C s 344 -1.930993 15 C s 501 -1.908938 20 C px 374 -1.891849 16 C s 64 1.809153 3 C s Vector 624 Occ=0.000000D+00 E= 4.502567D+00 MO Center= 6.2D-01, 3.2D+00, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.561979 1 C s 34 1.540519 2 C s 4 -1.399618 1 C s 123 -1.331043 5 C s 94 1.283633 4 C s 351 -1.163074 15 C px 224 -1.093055 10 H s 374 -1.005950 16 C s 69 -0.955778 3 C py 300 0.959693 13 N s Vector 625 Occ=0.000000D+00 E= 4.513329D+00 MO Center= 5.3D-02, 2.9D-01, -3.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 -3.018267 15 C py 494 -2.977907 20 C s 270 2.898095 12 C s 404 -2.619848 17 C s 278 -2.178459 12 C py 501 2.180002 20 C px 439 -2.157867 18 C py 433 -2.134180 18 C s 468 -2.126128 19 C px 154 2.059817 6 C s Vector 626 Occ=0.000000D+00 E= 4.520488D+00 MO Center= 8.1D-02, -5.4D-01, -8.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 2.511571 15 C s 439 2.179222 18 C py 278 1.907327 12 C py 349 -1.757804 15 C py 275 -1.600487 12 C py 270 -1.483357 12 C s 585 1.468876 25 N py 705 1.437408 29 C py 408 -1.421095 17 C px 502 1.382682 20 C py Vector 627 Occ=0.000000D+00 E= 4.525612D+00 MO Center= -2.6D-01, 2.2D+00, -9.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.822515 12 C s 352 -2.094755 15 C py 94 -2.038098 4 C s 348 -1.915555 15 C px 3 -1.605831 1 C s 124 1.604491 5 C s 378 -1.538878 16 C px 674 1.499415 28 C px 4 1.357469 1 C s 34 -1.360202 2 C s Vector 628 Occ=0.000000D+00 E= 4.526801D+00 MO Center= -6.8D-01, -2.9D+00, 3.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.166625 15 C s 640 2.650164 27 C s 669 2.622159 28 C s 670 -2.506550 28 C s 615 2.422047 26 C py 278 2.186400 12 C py 678 -1.957974 28 C py 275 -1.921831 12 C py 700 1.909602 29 C s 102 1.885822 4 C py Vector 629 Occ=0.000000D+00 E= 4.531470D+00 MO Center= -1.3D-01, 8.0D-01, -8.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 3.260346 12 C s 464 -2.889908 19 C s 352 -2.006619 15 C py 610 -1.972641 26 C s 374 -1.868262 16 C s 670 -1.795225 28 C s 640 1.767319 27 C s 34 -1.644868 2 C s 463 1.512237 19 C s 64 1.477413 3 C s Vector 630 Occ=0.000000D+00 E= 4.539099D+00 MO Center= -3.5D-02, 2.3D+00, -5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 1.942706 12 C s 404 -1.739361 17 C s 352 -1.604863 15 C py 494 -1.433876 20 C s 434 1.178867 18 C s 640 -1.127057 27 C s 670 1.107015 28 C s 639 1.089928 27 C s 501 0.863271 20 C px 705 0.860684 29 C py Vector 631 Occ=0.000000D+00 E= 4.549038D+00 MO Center= 3.9D-01, 2.0D+00, 2.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.516500 20 C s 374 -3.724086 16 C s 464 -3.458245 19 C s 404 2.862257 17 C s 351 -2.722819 15 C px 277 2.059040 12 C px 674 -1.761774 28 C px 700 -1.671354 29 C s 705 -1.581607 29 C py 381 -1.408630 16 C px Vector 632 Occ=0.000000D+00 E= 4.554357D+00 MO Center= 3.3D-01, 1.6D+00, 1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.311501 20 C s 464 -2.335711 19 C s 277 2.222675 12 C px 349 -2.025044 15 C py 352 2.035117 15 C py 275 -1.984703 12 C py 351 -1.939454 15 C px 270 -1.762421 12 C s 132 1.744871 5 C py 493 -1.718247 20 C s Vector 633 Occ=0.000000D+00 E= 4.557777D+00 MO Center= -2.5D-01, 3.7D-01, -4.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 6.492499 12 C s 352 -4.623071 15 C py 374 -3.744100 16 C s 275 2.840038 12 C py 349 2.747598 15 C py 278 -2.643131 12 C py 344 -2.485196 15 C s 404 2.013958 17 C s 34 1.979864 2 C s 132 -1.916796 5 C py Vector 634 Occ=0.000000D+00 E= 4.575969D+00 MO Center= -2.7D-01, -3.0D+00, 3.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 2.223546 15 C py 270 -1.983908 12 C s 64 -1.633412 3 C s 585 -1.347207 25 N py 639 -1.313649 27 C s 351 1.306892 15 C px 412 1.264156 17 C py 278 1.239687 12 C py 439 -1.226518 18 C py 275 1.193193 12 C py Vector 635 Occ=0.000000D+00 E= 4.585593D+00 MO Center= -2.9D-01, -2.0D+00, 1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.632377 12 C s 374 -2.508344 16 C s 351 -2.263147 15 C px 352 -2.258342 15 C py 381 -1.751702 16 C px 442 -1.515554 18 C py 434 1.452775 18 C s 588 -1.313702 25 N py 472 1.254843 19 C py 700 -1.092814 29 C s Vector 636 Occ=0.000000D+00 E= 4.590204D+00 MO Center= -1.3D-01, 1.3D-01, -5.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.836349 3 C s 34 -2.413442 2 C s 275 -2.019514 12 C py 102 -1.982306 4 C py 344 1.926080 15 C s 277 1.868426 12 C px 374 -1.679322 16 C s 349 -1.659130 15 C py 132 1.634923 5 C py 71 1.416365 3 C px Vector 637 Occ=0.000000D+00 E= 4.614411D+00 MO Center= -1.9D-01, -7.9D-01, 1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.444494 5 C s 351 3.370399 15 C px 132 -3.149139 5 C py 464 3.082359 19 C s 277 -3.060248 12 C px 102 3.029446 4 C py 494 -2.878116 20 C s 441 -2.847045 18 C px 64 -2.799601 3 C s 344 -2.413187 15 C s Vector 638 Occ=0.000000D+00 E= 4.620009D+00 MO Center= 3.3D-02, 7.8D-01, -9.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 3.577477 20 C s 34 -3.541930 2 C s 640 -3.416522 27 C s 4 3.386239 1 C s 64 3.333284 3 C s 464 -3.288646 19 C s 154 -3.228368 6 C s 670 3.180035 28 C s 610 2.751554 26 C s 69 -2.643046 3 C py Vector 639 Occ=0.000000D+00 E= 4.625348D+00 MO Center= 4.7D-01, 3.3D+00, 3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.220416 12 C s 352 -3.022323 15 C py 154 -2.837426 6 C s 442 -2.602636 18 C py 159 2.321339 6 C py 4 2.175340 1 C s 8 -2.142614 1 C px 38 -2.129528 2 C px 34 -2.057153 2 C s 64 1.957774 3 C s Vector 640 Occ=0.000000D+00 E= 4.629930D+00 MO Center= 5.5D-01, 3.3D+00, 3.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 -2.364924 12 C s 154 2.231980 6 C s 64 -1.948514 3 C s 38 1.875175 2 C px 159 -1.837758 6 C py 4 -1.797483 1 C s 8 1.792833 1 C px 352 1.765365 15 C py 34 1.706518 2 C s 102 1.519280 4 C py Vector 641 Occ=0.000000D+00 E= 4.657211D+00 MO Center= -3.8D-02, -2.6D-01, -1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.496774 12 C s 403 3.910949 17 C s 124 -3.684868 5 C s 344 3.328915 15 C s 379 3.148290 16 C py 348 2.993306 15 C px 4 -2.903454 1 C s 34 2.905906 2 C s 352 -2.871718 15 C py 343 -2.656696 15 C s Vector 642 Occ=0.000000D+00 E= 4.669293D+00 MO Center= 1.0D-01, 1.6D+00, 1.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.961826 12 C s 344 5.391060 15 C s 278 4.936121 12 C py 343 -4.662167 15 C s 275 -4.279627 12 C py 102 3.324401 4 C py 434 3.274176 18 C s 463 3.265651 19 C s 352 -3.185047 15 C py 63 2.508870 3 C s Vector 643 Occ=0.000000D+00 E= 4.673970D+00 MO Center= 3.5D-02, 6.3D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.511253 15 C s 124 -2.589261 5 C s 374 -2.537628 16 C s 278 2.452560 12 C py 275 -2.009962 12 C py 270 1.763916 12 C s 670 1.591439 28 C s 404 1.524869 17 C s 349 -1.516905 15 C py 343 -1.368058 15 C s Vector 644 Occ=0.000000D+00 E= 4.685610D+00 MO Center= -2.2D-01, -1.4D+00, -6.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 1.960498 5 C s 494 1.952917 20 C s 409 -1.602175 17 C py 4 1.489293 1 C s 438 1.480219 18 C px 640 -1.435993 27 C s 351 -1.421285 15 C px 464 -1.389856 19 C s 34 -1.352685 2 C s 670 1.340591 28 C s Vector 645 Occ=0.000000D+00 E= 4.697395D+00 MO Center= 1.7D-01, 1.4D+00, -8.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 5.716211 18 C s 270 5.132730 12 C s 404 -3.862185 17 C s 464 -3.682478 19 C s 343 -2.661303 15 C s 154 -2.449581 6 C s 129 -2.422054 5 C py 403 2.404933 17 C s 463 2.241907 19 C s 153 2.119982 6 C s Vector 646 Occ=0.000000D+00 E= 4.708232D+00 MO Center= 4.7D-01, 3.8D+00, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 1.227694 5 C s 110 -0.992565 4 C d -1 154 -0.934760 6 C s 4 0.898842 1 C s 101 -0.847994 4 C px 34 -0.812172 2 C s 140 0.793399 5 C d -1 22 0.764457 1 C d 1 639 -0.687557 27 C s 82 -0.682146 3 C d 1 Vector 647 Occ=0.000000D+00 E= 4.716486D+00 MO Center= 4.5D-01, 2.7D+00, 2.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.144937 12 C s 94 -2.352251 4 C s 153 2.319606 6 C s 670 2.127046 28 C s 278 1.884560 12 C py 640 -1.876119 27 C s 494 -1.862011 20 C s 348 -1.816356 15 C px 102 1.731661 4 C py 352 -1.713342 15 C py Vector 648 Occ=0.000000D+00 E= 4.719488D+00 MO Center= -6.1D-02, 1.4D-01, 7.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.965828 2 C s 270 1.884805 12 C s 124 -1.730342 5 C s 38 -1.708152 2 C px 3 1.603364 1 C s 4 -1.576492 1 C s 101 1.545587 4 C px 9 1.474863 1 C py 12 1.399298 1 C py 640 1.392074 27 C s Vector 649 Occ=0.000000D+00 E= 4.726888D+00 MO Center= -1.2D-01, 3.0D-01, -4.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 1.930001 17 C s 374 -1.632011 16 C s 442 -1.526888 18 C py 700 -1.368661 29 C s 464 1.062664 19 C s 787 -1.055238 33 O s 434 -1.007143 18 C s 588 -0.944904 25 N py 403 -0.937881 17 C s 640 -0.930444 27 C s Vector 650 Occ=0.000000D+00 E= 4.736368D+00 MO Center= 1.6D-01, 1.5D-01, -6.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 6.490807 12 C s 352 -3.842172 15 C py 494 -2.644576 20 C s 700 2.262906 29 C s 374 -2.007677 16 C s 33 -1.995067 2 C s 640 2.003267 27 C s 670 -1.877939 28 C s 64 -1.812719 3 C s 34 1.760054 2 C s Vector 651 Occ=0.000000D+00 E= 4.738690D+00 MO Center= 2.9D-01, 3.0D+00, -3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.940954 12 C s 352 -1.902865 15 C py 494 -1.563702 20 C s 374 -1.423944 16 C s 33 -1.205020 2 C s 640 1.153013 27 C s 670 -1.075501 28 C s 93 1.056424 4 C s 404 1.059028 17 C s 269 -0.990905 12 C s Vector 652 Occ=0.000000D+00 E= 4.741068D+00 MO Center= -1.6D-01, -5.2D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 610 -2.552255 26 C s 374 2.532563 16 C s 270 -2.247298 12 C s 757 -1.909145 32 O s 3 1.893530 1 C s 670 -1.868409 28 C s 154 1.821869 6 C s 352 1.749321 15 C py 442 -1.706400 18 C py 640 1.705737 27 C s Vector 653 Occ=0.000000D+00 E= 4.754811D+00 MO Center= 1.5D-01, 1.3D+00, -5.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.502274 16 C s 154 2.318978 6 C s 270 -2.168714 12 C s 4 -1.676172 1 C s 34 1.680124 2 C s 132 -1.680755 5 C py 3 1.624177 1 C s 464 -1.454665 19 C s 670 -1.383910 28 C s 351 1.299862 15 C px Vector 654 Occ=0.000000D+00 E= 4.755598D+00 MO Center= -3.9D-01, -2.1D+00, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 1.845838 27 C s 270 1.808176 12 C s 374 -1.679763 16 C s 153 1.412232 6 C s 670 -1.330932 28 C s 33 -1.306498 2 C s 69 1.224410 3 C py 499 -1.164143 20 C py 348 1.141432 15 C px 351 -1.124692 15 C px Vector 655 Occ=0.000000D+00 E= 4.767694D+00 MO Center= 1.5D-01, -3.6D-01, -2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -2.196007 28 C s 640 2.140917 27 C s 700 1.565895 29 C s 404 1.539644 17 C s 610 -1.427551 26 C s 434 -1.412738 18 C s 438 1.404654 18 C px 463 -1.380226 19 C s 441 1.206546 18 C px 374 -1.196201 16 C s Vector 656 Occ=0.000000D+00 E= 4.773767D+00 MO Center= 2.0D-01, 1.4D+00, 3.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 2.852486 18 C s 159 2.394309 6 C py 344 -2.248118 15 C s 4 -2.158218 1 C s 348 -2.079037 15 C px 463 1.908178 19 C s 34 1.875463 2 C s 374 1.853306 16 C s 379 -1.831427 16 C py 464 -1.783250 19 C s Vector 657 Occ=0.000000D+00 E= 4.783304D+00 MO Center= -4.0D-01, -3.0D+00, -6.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 610 2.544172 26 C s 640 -2.329740 27 C s 670 2.305901 28 C s 700 -1.944334 29 C s 464 -1.705434 19 C s 675 1.711402 28 C py 374 -1.513778 16 C s 409 -1.379627 17 C py 645 -1.251594 27 C py 728 -1.241668 30 H s Vector 658 Occ=0.000000D+00 E= 4.787097D+00 MO Center= -1.6D-01, -1.1D+00, -1.4D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 700 -1.680285 29 C s 494 1.653657 20 C s 442 -1.207359 18 C py 270 -1.172849 12 C s 434 -1.177632 18 C s 493 -1.147186 20 C s 278 -1.021955 12 C py 500 -0.937809 20 C pz 344 -0.875619 15 C s 645 -0.852825 27 C py Vector 659 Occ=0.000000D+00 E= 4.797844D+00 MO Center= 2.2D-01, 3.1D+00, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.539555 20 C s 270 -3.826220 12 C s 352 3.453628 15 C py 441 3.377970 18 C px 351 -3.029113 15 C px 464 -3.033018 19 C s 124 2.627734 5 C s 501 -2.419610 20 C px 404 2.362218 17 C s 382 -2.130891 16 C py Vector 660 Occ=0.000000D+00 E= 4.807277D+00 MO Center= 4.4D-01, 4.3D+00, -2.5D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -2.287819 20 C s 270 2.081069 12 C s 352 -1.636334 15 C py 124 -1.607547 5 C s 351 1.579956 15 C px 94 1.522043 4 C s 441 -1.460751 18 C px 464 1.318370 19 C s 299 1.206939 13 N s 123 1.156440 5 C s Vector 661 Occ=0.000000D+00 E= 4.828275D+00 MO Center= -2.1D-01, -2.6D-01, -5.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.753377 12 C s 640 4.693591 27 C s 670 -4.543882 28 C s 700 4.153519 29 C s 352 -4.013815 15 C py 374 -3.546184 16 C s 351 -3.462086 15 C px 441 2.960409 18 C px 381 -2.868544 16 C px 502 2.689255 20 C py Vector 662 Occ=0.000000D+00 E= 4.831421D+00 MO Center= 4.0D-03, 1.3D+00, 9.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 6.747156 12 C s 352 -3.666709 15 C py 154 -3.326824 6 C s 132 2.724733 5 C py 610 2.688134 26 C s 374 -2.625605 16 C s 269 -2.469527 12 C s 494 -2.446550 20 C s 757 2.258367 32 O s 588 2.238945 25 N py Vector 663 Occ=0.000000D+00 E= 4.838317D+00 MO Center= -1.2D-01, 1.1D+00, -2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.766746 15 C s 374 -3.002563 16 C s 239 2.774682 11 N s 328 -2.524800 14 H s 102 1.921329 4 C py 343 -1.920960 15 C s 588 1.926783 25 N py 757 1.845596 32 O s 610 1.767143 26 C s 352 -1.643817 15 C py Vector 664 Occ=0.000000D+00 E= 4.849257D+00 MO Center= -4.3D-01, -2.5D+00, -1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 -4.213417 16 C s 270 4.061659 12 C s 344 3.712566 15 C s 352 -2.894543 15 C py 494 -2.614299 20 C s 404 2.396278 17 C s 464 2.260662 19 C s 328 -2.057048 14 H s 351 -1.893064 15 C px 381 -1.880803 16 C px Vector 665 Occ=0.000000D+00 E= 4.853071D+00 MO Center= 1.7D-03, 3.6D-01, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -2.936198 28 C s 640 2.781393 27 C s 344 -2.491889 15 C s 700 2.180785 29 C s 464 -2.132108 19 C s 610 -2.065691 26 C s 441 2.008817 18 C px 494 1.839575 20 C s 412 -1.470497 17 C py 587 -1.320485 25 N px Vector 666 Occ=0.000000D+00 E= 4.871351D+00 MO Center= -2.5D-01, 2.9D-01, -1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 8.993594 12 C s 352 -6.083314 15 C py 374 -3.346742 16 C s 403 2.637026 17 C s 3 -2.575899 1 C s 373 2.545133 16 C s 4 2.356172 1 C s 63 2.277317 3 C s 328 -2.095005 14 H s 669 2.019752 28 C s Vector 667 Occ=0.000000D+00 E= 4.874748D+00 MO Center= -2.3D-01, -8.7D-01, -2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 3.109068 18 C py 588 2.827208 25 N py 270 -2.747312 12 C s 328 2.331173 14 H s 64 -2.282074 3 C s 33 -1.854786 2 C s 439 1.816794 18 C py 610 1.755894 26 C s 34 1.721320 2 C s 787 1.635542 33 O s Vector 668 Occ=0.000000D+00 E= 4.883883D+00 MO Center= 1.5D-01, 2.1D+00, 1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.188071 12 C s 352 -3.195330 15 C py 102 2.731382 4 C py 132 -2.561510 5 C py 404 -2.291692 17 C s 93 2.174176 4 C s 64 -2.024575 3 C s 277 -2.022628 12 C px 124 1.921011 5 C s 131 -1.875582 5 C px Vector 669 Occ=0.000000D+00 E= 4.891363D+00 MO Center= 1.4D-01, 7.3D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 2.558623 17 C s 374 -1.916549 16 C s 494 1.873514 20 C s 270 -1.830874 12 C s 153 -1.715726 6 C s 102 -1.706338 4 C py 64 1.671669 3 C s 351 -1.526220 15 C px 277 1.385611 12 C px 33 1.370833 2 C s Vector 670 Occ=0.000000D+00 E= 4.899426D+00 MO Center= -2.1D-01, -1.3D+00, -5.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.677114 12 C s 154 -3.041638 6 C s 269 -3.010070 12 C s 94 2.947646 4 C s 153 2.855764 6 C s 63 2.498241 3 C s 352 -2.367854 15 C py 349 2.317389 15 C py 464 -2.228617 19 C s 3 -2.051794 1 C s Vector 671 Occ=0.000000D+00 E= 4.912813D+00 MO Center= -8.7D-02, -3.8D-01, -1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 4.917399 4 C s 102 -3.416530 4 C py 494 3.182992 20 C s 131 2.984448 5 C px 63 2.587635 3 C s 239 -2.488226 11 N s 351 -2.380065 15 C px 93 -2.363374 4 C s 124 -2.303865 5 C s 132 2.301087 5 C py Vector 672 Occ=0.000000D+00 E= 4.939529D+00 MO Center= 2.1D-01, 2.0D+00, 2.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 4.027353 17 C s 374 -3.324495 16 C s 64 -2.980120 3 C s 442 -2.679781 18 C py 93 2.541267 4 C s 464 2.376900 19 C s 34 2.211257 2 C s 344 2.189143 15 C s 33 -1.994325 2 C s 403 -1.856960 17 C s Vector 673 Occ=0.000000D+00 E= 4.943902D+00 MO Center= 3.2D-01, 1.9D+00, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 2.468416 19 C s 494 -2.196365 20 C s 64 -2.126186 3 C s 270 1.936885 12 C s 34 1.659931 2 C s 63 1.602184 3 C s 442 -1.468049 18 C py 463 -1.452195 19 C s 434 -1.400854 18 C s 129 -1.345079 5 C py Vector 674 Occ=0.000000D+00 E= 4.949822D+00 MO Center= 1.8D-01, 2.2D+00, 5.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 6.826244 6 C s 442 4.420353 18 C py 4 -4.224625 1 C s 64 -3.998409 3 C s 153 -3.870131 6 C s 34 3.797593 2 C s 124 -3.039581 5 C s 464 -3.035568 19 C s 161 -2.940746 6 C px 132 -2.670959 5 C py Vector 675 Occ=0.000000D+00 E= 4.958906D+00 MO Center= 4.4D-01, 2.9D+00, 5.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 6.142173 6 C s 3 5.760911 1 C s 4 -4.442910 1 C s 102 4.393153 4 C py 63 -3.720483 3 C s 123 -3.540882 5 C s 153 -3.498943 6 C s 132 -3.298405 5 C py 159 -3.153597 6 C py 239 2.632579 11 N s Vector 676 Occ=0.000000D+00 E= 4.965526D+00 MO Center= 3.2D-01, 2.8D+00, -6.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -4.446714 3 C s 94 4.197929 4 C s 63 4.079006 3 C s 442 -3.492724 18 C py 4 -3.165355 1 C s 34 2.892111 2 C s 154 2.678242 6 C s 98 2.335680 4 C px 99 -2.231757 4 C py 128 2.242682 5 C px Vector 677 Occ=0.000000D+00 E= 4.973122D+00 MO Center= -5.8D-02, -2.0D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 463 3.146434 19 C s 442 -2.750151 18 C py 343 -2.403280 15 C s 64 -2.140247 3 C s 373 -2.014210 16 C s 499 1.991381 20 C py 33 -1.953414 2 C s 270 1.879568 12 C s 34 1.716522 2 C s 464 -1.639641 19 C s Vector 678 Occ=0.000000D+00 E= 4.984727D+00 MO Center= 7.7D-02, 9.4D-02, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.685075 15 C s 494 -2.550853 20 C s 270 -2.382214 12 C s 404 1.863708 17 C s 502 1.872475 20 C py 94 -1.785216 4 C s 441 1.684293 18 C px 493 1.639331 20 C s 472 1.496976 19 C py 278 1.470182 12 C py Vector 679 Occ=0.000000D+00 E= 4.989460D+00 MO Center= -4.9D-01, -2.4D+00, 5.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -2.990655 15 C s 270 2.744775 12 C s 494 2.239880 20 C s 610 -1.884298 26 C s 464 -1.686142 19 C s 374 1.644150 16 C s 670 -1.613210 28 C s 640 1.550180 27 C s 412 -1.529638 17 C py 675 1.398978 28 C py Vector 680 Occ=0.000000D+00 E= 4.995728D+00 MO Center= -8.7D-02, -3.2D+00, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.672832 16 C s 670 -2.387398 28 C s 434 2.164072 18 C s 404 -2.076500 17 C s 640 1.931486 27 C s 433 1.541317 18 C s 344 -1.480237 15 C s 373 -1.422326 16 C s 610 -1.359997 26 C s 493 -1.330044 20 C s Vector 681 Occ=0.000000D+00 E= 5.000177D+00 MO Center= -2.5D-01, -9.1D-01, 4.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 5.806738 20 C s 464 -4.247271 19 C s 344 -3.526602 15 C s 434 3.425325 18 C s 404 -3.093707 17 C s 493 -3.092489 20 C s 374 2.798438 16 C s 433 2.587852 18 C s 373 -2.310594 16 C s 102 -2.216421 4 C py Vector 682 Occ=0.000000D+00 E= 5.026913D+00 MO Center= 1.6D-02, 9.2D-01, 8.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -2.810517 15 C s 343 2.776079 15 C s 63 2.301797 3 C s 153 2.276549 6 C s 64 -2.122573 3 C s 403 -2.127788 17 C s 154 -1.994497 6 C s 33 -1.979957 2 C s 433 -1.862980 18 C s 299 -1.801761 13 N s Vector 683 Occ=0.000000D+00 E= 5.034438D+00 MO Center= 1.7D-02, 2.0D+00, -6.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 6.098234 16 C s 64 5.263203 3 C s 154 -4.821612 6 C s 344 -4.336696 15 C s 34 -4.275002 2 C s 4 4.123053 1 C s 102 -3.978076 4 C py 351 3.856705 15 C px 343 3.802306 15 C s 404 -3.703899 17 C s Vector 684 Occ=0.000000D+00 E= 5.042517D+00 MO Center= 2.7D-02, 3.5D-02, -2.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 6.444779 15 C s 64 3.468763 3 C s 343 -3.328371 15 C s 63 -2.911565 3 C s 33 2.561907 2 C s 153 -2.525468 6 C s 374 -2.268353 16 C s 299 2.146738 13 N s 34 -2.106952 2 C s 124 -2.033898 5 C s Vector 685 Occ=0.000000D+00 E= 5.043106D+00 MO Center= 3.9D-01, 3.5D+00, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.541914 12 C s 494 -2.376305 20 C s 351 2.291433 15 C px 464 2.255885 19 C s 343 1.909573 15 C s 374 1.823449 16 C s 102 1.739224 4 C py 132 -1.604719 5 C py 352 -1.578758 15 C py 344 -1.564321 15 C s Vector 686 Occ=0.000000D+00 E= 5.044805D+00 MO Center= 4.1D-01, 3.7D+00, 9.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -5.154911 4 C py 154 -5.089535 6 C s 64 5.004471 3 C s 132 4.220826 5 C py 34 -3.735043 2 C s 4 3.171716 1 C s 131 3.073169 5 C px 33 2.985112 2 C s 3 -2.924062 1 C s 93 -2.630363 4 C s Vector 687 Occ=0.000000D+00 E= 5.066923D+00 MO Center= -3.1D-03, 1.5D-01, 4.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.966921 15 C s 374 -2.979273 16 C s 343 -2.928651 15 C s 351 -1.756474 15 C px 381 -1.758222 16 C px 404 1.725248 17 C s 275 -1.685473 12 C py 4 -1.636379 1 C s 270 -1.430721 12 C s 63 -1.344585 3 C s Vector 688 Occ=0.000000D+00 E= 5.078452D+00 MO Center= -2.7D-01, -2.4D+00, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 639 2.406813 27 C s 438 -1.977957 18 C px 669 -1.906986 28 C s 787 1.842443 33 O s 373 -1.746973 16 C s 493 1.751932 20 C s 757 -1.755526 32 O s 374 1.665032 16 C s 64 1.573257 3 C s 463 1.418445 19 C s Vector 689 Occ=0.000000D+00 E= 5.086798D+00 MO Center= 3.4D-02, -2.3D-01, -1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 610 -2.887735 26 C s 433 2.763650 18 C s 442 -2.632830 18 C py 588 -2.253153 25 N py 403 -2.020923 17 C s 343 1.702709 15 C s 757 -1.692796 32 O s 787 -1.647466 33 O s 404 1.620090 17 C s 270 1.605308 12 C s Vector 690 Occ=0.000000D+00 E= 5.098158D+00 MO Center= 2.2D-01, 1.2D+00, -2.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 4.533247 15 C s 94 3.146611 4 C s 464 3.143082 19 C s 64 -2.994255 3 C s 494 -3.006802 20 C s 374 -2.942539 16 C s 404 2.517270 17 C s 442 -2.277845 18 C py 700 -2.214961 29 C s 433 2.194185 18 C s Vector 691 Occ=0.000000D+00 E= 5.101064D+00 MO Center= -1.4D-02, 7.3D-02, -3.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 1.954411 18 C py 464 -1.829580 19 C s 639 1.503073 27 C s 433 -1.441781 18 C s 493 1.407387 20 C s 38 -1.384447 2 C px 441 1.290445 18 C px 463 1.278008 19 C s 787 1.282022 33 O s 700 1.229469 29 C s Vector 692 Occ=0.000000D+00 E= 5.105443D+00 MO Center= 1.8D-01, 1.9D+00, -1.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 -3.672047 17 C s 3 3.460658 1 C s 63 -3.301745 3 C s 374 3.314313 16 C s 38 -3.025288 2 C px 442 2.887418 18 C py 124 -2.527821 5 C s 4 -2.426136 1 C s 154 2.259059 6 C s 499 -2.033925 20 C py Vector 693 Occ=0.000000D+00 E= 5.111259D+00 MO Center= -1.2D-01, -1.5D+00, 1.0D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 3.627678 20 C s 351 -3.295767 15 C px 640 -3.193724 27 C s 670 3.083554 28 C s 374 -2.608546 16 C s 441 2.469866 18 C px 464 -2.353847 19 C s 4 -2.340838 1 C s 124 -2.328022 5 C s 154 2.236384 6 C s Vector 694 Occ=0.000000D+00 E= 5.133123D+00 MO Center= -1.6D-01, -8.8D-01, 1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.448781 12 C s 344 -5.357218 15 C s 352 -3.824421 15 C py 439 3.836944 18 C py 343 3.794384 15 C s 403 -3.708357 17 C s 278 -3.051688 12 C py 609 2.704869 26 C s 275 2.602775 12 C py 94 2.459252 4 C s Vector 695 Occ=0.000000D+00 E= 5.141122D+00 MO Center= 2.9D-01, 1.9D+00, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 -3.491655 16 C s 344 3.427305 15 C s 153 -3.114599 6 C s 404 2.837590 17 C s 33 2.700939 2 C s 123 2.703916 5 C s 63 -2.429041 3 C s 34 -2.134190 2 C s 64 2.062722 3 C s 101 -1.820769 4 C px Vector 696 Occ=0.000000D+00 E= 5.156880D+00 MO Center= 3.3D-01, 4.4D+00, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.505409 12 C s 374 -3.573460 16 C s 352 -3.554470 15 C py 494 -3.239989 20 C s 404 3.030562 17 C s 442 -2.780692 18 C py 464 2.217441 19 C s 71 2.141510 3 C px 101 -1.997386 4 C px 69 1.841241 3 C py Vector 697 Occ=0.000000D+00 E= 5.167238D+00 MO Center= -2.6D-01, -2.5D-01, -9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.670252 16 C s 404 -2.471551 17 C s 403 2.437830 17 C s 411 -2.433041 17 C px 373 -2.111454 16 C s 101 -2.060947 4 C px 381 2.001411 16 C px 124 1.941643 5 C s 501 1.936763 20 C px 471 -1.904139 19 C px Vector 698 Occ=0.000000D+00 E= 5.182034D+00 MO Center= 6.1D-02, 1.3D+00, 5.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 8.041289 20 C s 464 -6.729043 19 C s 63 4.567615 3 C s 153 4.343254 6 C s 374 4.219452 16 C s 344 -4.188977 15 C s 404 -3.899907 17 C s 64 -3.709892 3 C s 434 3.612627 18 C s 33 -3.295487 2 C s Vector 699 Occ=0.000000D+00 E= 5.191650D+00 MO Center= -6.9D-02, -2.3D-01, -1.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 3.490134 20 C s 344 -2.796387 15 C s 299 -2.605115 13 N s 33 -2.402636 2 C s 351 -2.330223 15 C px 464 -2.305513 19 C s 34 2.213319 2 C s 403 -2.089873 17 C s 8 -1.900817 1 C px 64 -1.758220 3 C s Vector 700 Occ=0.000000D+00 E= 5.197842D+00 MO Center= -5.0D-01, -3.9D+00, 2.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 3.073460 18 C px 351 -2.635209 15 C px 610 -2.485295 26 C s 757 -2.358262 32 O s 412 -2.158209 17 C py 787 2.155642 33 O s 472 1.991716 19 C py 700 1.947948 29 C s 382 -1.902636 16 C py 344 -1.818982 15 C s Vector 701 Occ=0.000000D+00 E= 5.209334D+00 MO Center= -1.6D-01, -1.7D+00, 3.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 4.210551 18 C py 278 2.927405 12 C py 609 -2.902903 26 C s 699 -2.907068 29 C s 344 2.692319 15 C s 494 2.539709 20 C s 270 -2.490232 12 C s 464 -2.435488 19 C s 352 2.410318 15 C py 493 -2.370759 20 C s Vector 702 Occ=0.000000D+00 E= 5.238473D+00 MO Center= 5.2D-02, 5.6D-01, -2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 4.370017 18 C s 344 -3.957158 15 C s 270 2.428112 12 C s 609 2.000898 26 C s 464 -1.813084 19 C s 585 1.661573 25 N py 699 1.629147 29 C s 442 -1.538127 18 C py 94 -1.424614 4 C s 700 -1.394861 29 C s Vector 703 Occ=0.000000D+00 E= 5.260397D+00 MO Center= -7.2D-01, -6.0D+00, 3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 751 0.590918 31 H d -1 403 -0.587114 17 C s 373 0.547790 16 C s 737 0.520853 30 H d -1 463 0.439808 19 C s 374 -0.393166 16 C s 493 -0.379377 20 C s 94 0.356640 4 C s 344 0.356578 15 C s 348 0.354472 15 C px Vector 704 Occ=0.000000D+00 E= 5.263706D+00 MO Center= -2.0D-01, -2.1D-01, -3.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 4.520587 18 C s 433 -3.497320 18 C s 464 -3.255872 19 C s 404 -3.035885 17 C s 344 -2.810809 15 C s 494 2.420634 20 C s 374 2.345560 16 C s 442 2.222383 18 C py 588 2.220209 25 N py 411 -1.946639 17 C px Vector 705 Occ=0.000000D+00 E= 5.267309D+00 MO Center= -7.6D-02, 5.1D+00, -6.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 433 -0.784298 18 C s 258 0.737322 11 N d 1 639 -0.653338 27 C s 404 -0.636572 17 C s 191 0.604961 7 H d -1 640 0.582022 27 C s 699 0.584923 29 C s 669 0.541914 28 C s 207 0.532839 8 H d 1 670 -0.505222 28 C s Vector 706 Occ=0.000000D+00 E= 5.283493D+00 MO Center= 4.4D-02, -1.7D-01, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 4.285432 16 C s 344 -3.633516 15 C s 351 3.135609 15 C px 464 3.135534 19 C s 494 -2.872973 20 C s 381 2.827404 16 C px 640 -2.742215 27 C s 670 2.663594 28 C s 404 -2.316467 17 C s 669 -2.299673 28 C s Vector 707 Occ=0.000000D+00 E= 5.295033D+00 MO Center= -3.1D-01, -1.5D+00, 6.6D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 610 -2.721099 26 C s 343 2.591053 15 C s 344 -2.546148 15 C s 640 1.912452 27 C s 670 -1.834714 28 C s 674 1.798935 28 C px 700 1.755222 29 C s 374 1.655972 16 C s 159 1.616427 6 C py 275 1.598158 12 C py Vector 708 Occ=0.000000D+00 E= 5.300254D+00 MO Center= 2.4D-01, 7.2D-01, 3.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 2.475547 4 C s 403 -2.105973 17 C s 343 2.050031 15 C s 494 1.827686 20 C s 278 -1.614928 12 C py 275 1.574347 12 C py 344 -1.558834 15 C s 33 -1.420143 2 C s 499 -1.365923 20 C py 700 -1.339942 29 C s Vector 709 Occ=0.000000D+00 E= 5.305207D+00 MO Center= -1.5D-01, 1.3D+00, -8.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 4.299452 20 C s 464 -3.700784 19 C s 374 -3.265648 16 C s 403 -3.075512 17 C s 94 3.018224 4 C s 404 2.879206 17 C s 351 -2.723075 15 C px 373 2.329974 16 C s 124 -2.209369 5 C s 670 2.181548 28 C s Vector 710 Occ=0.000000D+00 E= 5.317484D+00 MO Center= 4.5D-01, 2.9D+00, 3.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.890285 1 C s 154 -4.256113 6 C s 34 -4.091185 2 C s 3 -3.678719 1 C s 669 3.633973 28 C s 639 -3.520713 27 C s 64 3.225521 3 C s 374 3.115160 16 C s 640 2.863663 27 C s 670 -2.849152 28 C s Vector 711 Occ=0.000000D+00 E= 5.322731D+00 MO Center= -1.4D-01, 3.8D-02, -4.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 639 4.357759 27 C s 669 -3.838900 28 C s 670 3.028311 28 C s 640 -2.872402 27 C s 123 -2.824687 5 C s 609 2.610527 26 C s 699 -2.306175 29 C s 4 2.135505 1 C s 674 2.135747 28 C px 644 1.982588 27 C px Vector 712 Occ=0.000000D+00 E= 5.333453D+00 MO Center= 1.9D-01, -4.6D-01, 7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 5.189630 16 C s 404 -5.121510 17 C s 351 3.210601 15 C px 669 3.111209 28 C s 494 -3.070877 20 C s 403 2.776685 17 C s 639 -2.698867 27 C s 640 2.703125 27 C s 670 -2.600607 28 C s 411 -2.474416 17 C px Vector 713 Occ=0.000000D+00 E= 5.343017D+00 MO Center= -4.3D-03, -1.0D+00, 4.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 4.259761 16 C s 404 -3.226822 17 C s 344 -2.538282 15 C s 351 2.339653 15 C px 669 2.349161 28 C s 463 -2.180561 19 C s 343 2.114034 15 C s 640 2.000393 27 C s 442 1.950474 18 C py 639 -1.955835 27 C s Vector 714 Occ=0.000000D+00 E= 5.351333D+00 MO Center= 1.9D-01, 1.5D+00, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 4.705358 4 C s 93 -3.152803 4 C s 64 -2.711927 3 C s 34 2.250801 2 C s 373 2.156441 16 C s 433 -2.122428 18 C s 4 -2.091894 1 C s 464 -2.024065 19 C s 128 -1.906287 5 C px 299 1.895887 13 N s Vector 715 Occ=0.000000D+00 E= 5.359678D+00 MO Center= -3.5D-02, 8.6D-01, -4.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 5.146196 20 C s 464 -3.877856 19 C s 493 -3.874172 20 C s 404 2.525374 17 C s 124 -2.401041 5 C s 501 -2.399362 20 C px 463 2.193112 19 C s 639 2.160606 27 C s 640 -2.156870 27 C s 351 -2.056190 15 C px Vector 716 Occ=0.000000D+00 E= 5.382453D+00 MO Center= 2.5D-01, 3.1D-01, 2.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 639 3.534044 27 C s 669 -3.458817 28 C s 640 -2.943950 27 C s 404 2.875230 17 C s 494 2.859403 20 C s 374 -2.820881 16 C s 670 2.768261 28 C s 699 -2.423847 29 C s 464 -2.167463 19 C s 609 2.116837 26 C s Vector 717 Occ=0.000000D+00 E= 5.385554D+00 MO Center= 4.9D-01, 3.2D+00, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 1.355927 15 C s 124 -1.217403 5 C s 278 1.010854 12 C py 343 -0.781978 15 C s 63 -0.590783 3 C s 33 0.547881 2 C s 639 0.514598 27 C s 123 0.508996 5 C s 374 -0.494093 16 C s 102 0.485884 4 C py Vector 718 Occ=0.000000D+00 E= 5.393533D+00 MO Center= -7.7D-02, -9.1D-01, 3.1D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 1.951902 15 C py 270 -1.690890 12 C s 124 -1.346405 5 C s 101 1.252992 4 C px 269 1.074228 12 C s 374 1.070393 16 C s 4 1.019765 1 C s 433 -1.019455 18 C s 493 1.017700 20 C s 382 -1.009697 16 C py Vector 719 Occ=0.000000D+00 E= 5.397184D+00 MO Center= 2.8D-02, 1.2D+00, -1.4D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 433 2.488600 18 C s 124 2.352931 5 C s 434 -2.136875 18 C s 639 -2.045800 27 C s 669 2.033084 28 C s 670 -2.031872 28 C s 34 -1.888184 2 C s 101 -1.837704 4 C px 640 1.529353 27 C s 102 -1.518548 4 C py Vector 720 Occ=0.000000D+00 E= 5.401766D+00 MO Center= 8.6D-02, 1.6D+00, -5.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.346812 12 C s 434 1.744746 18 C s 239 -1.463750 11 N s 94 -1.338293 4 C s 278 1.291100 12 C py 3 1.251057 1 C s 352 -1.252522 15 C py 274 -1.233168 12 C px 379 1.221378 16 C py 299 1.190219 13 N s Vector 721 Occ=0.000000D+00 E= 5.415165D+00 MO Center= 1.2D-01, 2.1D+00, -3.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 3.192510 11 N s 299 -2.644658 13 N s 344 2.484579 15 C s 124 -2.433225 5 C s 270 -2.436135 12 C s 382 -2.107291 16 C py 63 -1.995142 3 C s 472 1.986551 19 C py 274 1.963969 12 C px 351 -1.945342 15 C px Vector 722 Occ=0.000000D+00 E= 5.422866D+00 MO Center= -5.8D-02, 3.0D+00, -5.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 -1.532412 15 C s 270 1.489804 12 C s 639 -1.286409 27 C s 669 1.157464 28 C s 352 -1.011564 15 C py 102 -0.967373 4 C py 278 -0.927195 12 C py 502 -0.928245 20 C py 670 -0.925561 28 C s 124 0.900946 5 C s Vector 723 Occ=0.000000D+00 E= 5.432188D+00 MO Center= -2.6D-01, 7.4D-01, -3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 3.447216 3 C s 344 -3.219702 15 C s 403 -2.767990 17 C s 639 -2.770994 27 C s 93 -2.361972 4 C s 404 2.298919 17 C s 123 -2.274912 5 C s 493 -2.237824 20 C s 102 -2.119275 4 C py 278 -2.088951 12 C py Vector 724 Occ=0.000000D+00 E= 5.436341D+00 MO Center= 4.4D-02, 1.3D+00, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.094348 5 C s 270 -4.378138 12 C s 94 -3.144034 4 C s 352 2.759552 15 C py 669 -2.085081 28 C s 374 2.074148 16 C s 344 -1.779380 15 C s 239 -1.707139 11 N s 640 -1.673156 27 C s 463 -1.639232 19 C s Vector 725 Occ=0.000000D+00 E= 5.447976D+00 MO Center= -1.5D-01, -1.3D+00, -2.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.341388 12 C s 344 -4.308885 15 C s 434 -3.506699 18 C s 579 -2.593553 25 N s 433 2.343023 18 C s 639 1.761903 27 C s 374 1.718441 16 C s 453 -1.624665 18 C d 2 343 1.585802 15 C s 278 -1.572876 12 C py Vector 726 Occ=0.000000D+00 E= 5.450866D+00 MO Center= 4.5D-01, 2.0D+00, -9.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.743156 5 C s 494 -2.734358 20 C s 464 2.370340 19 C s 351 2.162615 15 C px 374 1.965729 16 C s 94 -1.818595 4 C s 669 -1.799643 28 C s 441 -1.747450 18 C px 640 -1.700944 27 C s 670 1.588134 28 C s Vector 727 Occ=0.000000D+00 E= 5.453546D+00 MO Center= -9.8D-02, -4.7D-01, 9.5D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 8.843754 12 C s 344 -7.348515 15 C s 352 -4.831451 15 C py 278 -2.971030 12 C py 373 -2.917117 16 C s 94 2.875805 4 C s 494 -2.589693 20 C s 464 2.528528 19 C s 442 -2.266936 18 C py 669 -2.194134 28 C s Vector 728 Occ=0.000000D+00 E= 5.484243D+00 MO Center= 2.1D-01, -1.4D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 463 3.874475 19 C s 374 -2.868079 16 C s 403 -2.259968 17 C s 472 -2.190599 19 C py 494 2.147888 20 C s 564 -1.900529 24 H s 441 -1.831652 18 C px 124 1.792564 5 C s 499 1.669874 20 C py 412 1.594635 17 C py Vector 729 Occ=0.000000D+00 E= 5.486749D+00 MO Center= 4.3D-02, 2.0D+00, -4.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 2.953406 5 C s 403 2.517861 17 C s 494 -2.040207 20 C s 63 1.803435 3 C s 349 -1.733271 15 C py 299 1.703190 13 N s 374 1.646867 16 C s 196 -1.605269 8 H s 275 -1.530524 12 C py 669 1.441122 28 C s Vector 730 Occ=0.000000D+00 E= 5.496734D+00 MO Center= -1.2D-01, 9.0D-01, -1.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 3.533040 15 C s 270 -2.408153 12 C s 639 2.350140 27 C s 699 -2.025641 29 C s 403 1.759075 17 C s 494 -1.594936 20 C s 69 -1.563121 3 C py 269 1.530602 12 C s 33 1.504800 2 C s 102 -1.503167 4 C py Vector 731 Occ=0.000000D+00 E= 5.499684D+00 MO Center= 7.2D-01, 2.1D+00, 4.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.581798 12 C s 374 -2.538242 16 C s 351 -1.584014 15 C px 63 -1.518756 3 C s 494 1.457366 20 C s 102 1.364835 4 C py 669 1.257811 28 C s 352 -1.250350 15 C py 124 1.183341 5 C s 639 -1.177291 27 C s Vector 732 Occ=0.000000D+00 E= 5.512317D+00 MO Center= 5.8D-01, 2.2D+00, 3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.832346 5 C s 131 -2.763327 5 C px 94 -2.521825 4 C s 64 -2.468624 3 C s 102 2.437789 4 C py 3 2.324156 1 C s 270 2.312748 12 C s 154 2.272960 6 C s 63 -2.189976 3 C s 101 -2.164019 4 C px Vector 733 Occ=0.000000D+00 E= 5.515657D+00 MO Center= 3.1D-01, 3.3D+00, 3.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 4.276744 4 C s 124 -3.380870 5 C s 493 -2.413754 20 C s 63 2.400643 3 C s 93 -2.197889 4 C s 494 2.198374 20 C s 373 1.846582 16 C s 464 -1.693771 19 C s 374 -1.416085 16 C s 277 1.328815 12 C px Vector 734 Occ=0.000000D+00 E= 5.535370D+00 MO Center= 4.0D-01, 2.0D+00, 9.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 4.299369 6 C s 64 -3.482255 3 C s 124 3.191341 5 C s 123 -2.458209 5 C s 278 -2.217918 12 C py 434 -2.164860 18 C s 33 -1.872266 2 C s 128 -1.819741 5 C px 270 1.741071 12 C s 352 -1.728110 15 C py Vector 735 Occ=0.000000D+00 E= 5.539791D+00 MO Center= 1.7D-02, 7.9D-01, -2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.102203 12 C s 344 -3.654364 15 C s 102 2.313323 4 C py 63 -2.151718 3 C s 154 1.994299 6 C s 434 2.002560 18 C s 441 1.701708 18 C px 64 -1.680045 3 C s 639 1.662686 27 C s 471 1.558336 19 C px Vector 736 Occ=0.000000D+00 E= 5.563641D+00 MO Center= -1.7D-01, -6.4D-01, -4.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 1.802522 12 C s 344 -1.398732 15 C s 588 -1.386201 25 N py 153 1.236411 6 C s 343 1.214200 15 C s 94 1.173337 4 C s 63 1.141643 3 C s 33 -1.120717 2 C s 240 -1.074570 11 N s 352 -1.043806 15 C py Vector 737 Occ=0.000000D+00 E= 5.573777D+00 MO Center= 9.8D-03, 2.7D+00, -5.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 -3.603703 5 C s 94 3.371061 4 C s 63 3.336691 3 C s 153 3.284582 6 C s 33 -3.018989 2 C s 34 2.515607 2 C s 101 2.393519 4 C px 240 -2.255932 11 N s 247 -2.006799 11 N px 299 -2.006789 13 N s Vector 738 Occ=0.000000D+00 E= 5.582415D+00 MO Center= 6.5D-01, 4.6D+00, 1.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.069100 3 C s 153 1.023647 6 C s 33 -0.961334 2 C s 494 -0.905866 20 C s 464 0.887343 19 C s 240 -0.818622 11 N s 94 0.796778 4 C s 124 -0.654844 5 C s 3 -0.628965 1 C s 102 -0.624923 4 C py Vector 739 Occ=0.000000D+00 E= 5.586216D+00 MO Center= -1.2D-01, -1.4D+00, 6.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.736178 3 C s 343 2.647005 15 C s 404 2.411007 17 C s 124 2.358585 5 C s 34 -2.327846 2 C s 154 -2.336850 6 C s 4 1.901997 1 C s 344 -1.759042 15 C s 94 -1.703028 4 C s 275 1.710350 12 C py Vector 740 Occ=0.000000D+00 E= 5.607554D+00 MO Center= -3.8D-01, -3.5D+00, 4.8D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 669 -4.421225 28 C s 639 4.319091 27 C s 640 -3.808248 27 C s 670 3.796007 28 C s 610 2.507532 26 C s 700 -2.415071 29 C s 441 -2.282661 18 C px 587 1.868913 25 N px 705 -1.862413 29 C py 412 1.852502 17 C py Vector 741 Occ=0.000000D+00 E= 5.618901D+00 MO Center= 6.4D-01, 2.7D+00, 4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 6.779488 5 C s 270 6.230210 12 C s 154 -4.633274 6 C s 34 -3.961431 2 C s 352 -3.776801 15 C py 4 3.713037 1 C s 3 -3.514231 1 C s 344 -3.493804 15 C s 94 -3.335758 4 C s 300 -2.877404 13 N s Vector 742 Occ=0.000000D+00 E= 5.637067D+00 MO Center= -2.3D-01, -2.7D+00, -3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 3.392664 18 C s 579 3.385692 25 N s 442 -3.232658 18 C py 588 -3.169421 25 N py 404 2.644647 17 C s 494 2.602408 20 C s 374 -2.431947 16 C s 403 -2.428717 17 C s 669 2.422150 28 C s 704 2.228741 29 C px Vector 743 Occ=0.000000D+00 E= 5.643672D+00 MO Center= -3.1D-01, -3.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 639 3.744734 27 C s 588 -2.994353 25 N py 669 -2.885458 28 C s 434 2.826093 18 C s 464 2.780013 19 C s 494 -2.792326 20 C s 579 2.761191 25 N s 442 -2.675158 18 C py 374 2.628882 16 C s 463 -2.616069 19 C s Vector 744 Occ=0.000000D+00 E= 5.662422D+00 MO Center= 2.9D-01, 1.9D+00, -9.3D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.332235 2 C s 131 -2.339451 5 C px 41 2.191520 2 C px 123 -2.100489 5 C s 162 -2.046536 6 C py 11 1.983949 1 C px 94 1.869540 4 C s 404 1.878258 17 C s 72 1.836145 3 C py 464 -1.821793 19 C s Vector 745 Occ=0.000000D+00 E= 5.679510D+00 MO Center= 6.4D-01, 3.4D+00, 2.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 -1.043985 16 C s 404 0.986152 17 C s 316 0.966540 13 N d -1 288 -0.809969 12 C d 1 278 -0.780995 12 C py 442 -0.745227 18 C py 33 -0.736546 2 C s 94 0.728079 4 C s 344 -0.703073 15 C s 63 0.696168 3 C s Vector 746 Occ=0.000000D+00 E= 5.691398D+00 MO Center= -2.7D-01, -6.1D-01, -8.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 4.831246 19 C s 494 -3.806273 20 C s 441 -3.214238 18 C px 669 3.151603 28 C s 404 -3.036696 17 C s 373 -2.949863 16 C s 640 2.871774 27 C s 493 2.656402 20 C s 670 -2.503968 28 C s 434 2.422914 18 C s Vector 747 Occ=0.000000D+00 E= 5.702289D+00 MO Center= 3.8D-01, 1.3D+00, 7.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 5.091879 15 C px 441 -4.157044 18 C px 374 4.085282 16 C s 404 -3.617462 17 C s 464 2.685846 19 C s 472 -2.678808 19 C py 502 -2.637993 20 C py 494 -2.515702 20 C s 381 2.403770 16 C px 639 -2.319465 27 C s Vector 748 Occ=0.000000D+00 E= 5.706559D+00 MO Center= 5.5D-01, 2.6D+00, 4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 4.853820 15 C px 494 -3.643059 20 C s 441 -3.042208 18 C px 374 3.013133 16 C s 72 -2.437575 3 C py 41 -2.334669 2 C px 412 2.252368 17 C py 502 -2.258496 20 C py 131 2.217182 5 C px 382 2.142777 16 C py Vector 749 Occ=0.000000D+00 E= 5.729251D+00 MO Center= 2.0D-01, 1.2D+00, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 4.050869 16 C s 351 3.063599 15 C px 63 2.724434 3 C s 404 -2.677117 17 C s 373 -2.294241 16 C s 270 -2.217551 12 C s 442 2.159667 18 C py 381 1.892085 16 C px 441 -1.857229 18 C px 93 -1.822868 4 C s Vector 750 Occ=0.000000D+00 E= 5.739678D+00 MO Center= 2.9D-01, 3.1D+00, 9.6D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 2.840162 5 C s 63 -2.204249 3 C s 278 2.142018 12 C py 93 1.984544 4 C s 351 1.993638 15 C px 441 -1.776568 18 C px 494 -1.740401 20 C s 153 -1.657094 6 C s 464 1.435579 19 C s 131 1.381553 5 C px Vector 751 Occ=0.000000D+00 E= 5.748807D+00 MO Center= -4.4D-01, -2.8D+00, 4.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.688895 3 C s 124 1.249859 5 C s 275 -1.108373 12 C py 64 -1.054673 3 C s 93 -1.035950 4 C s 101 -0.960721 4 C px 349 -0.881740 15 C py 72 0.850434 3 C py 343 -0.806455 15 C s 131 -0.698949 5 C px Vector 752 Occ=0.000000D+00 E= 5.760652D+00 MO Center= 1.2D-01, 9.2D-02, -6.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 351 2.800826 15 C px 374 2.514717 16 C s 441 -2.053411 18 C px 404 -1.853950 17 C s 270 -1.571251 12 C s 381 1.561504 16 C px 464 1.515034 19 C s 494 -1.471265 20 C s 412 1.237743 17 C py 699 1.122711 29 C s Vector 753 Occ=0.000000D+00 E= 5.780340D+00 MO Center= -5.1D-01, -4.9D+00, 1.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 609 1.895457 26 C s 699 1.677673 29 C s 669 -1.606642 28 C s 588 1.515019 25 N py 639 -1.326300 27 C s 787 1.204919 33 O s 645 -1.099755 27 C py 675 -1.076220 28 C py 704 -1.047596 29 C px 757 1.034921 32 O s Vector 754 Occ=0.000000D+00 E= 5.803505D+00 MO Center= 7.9D-02, -6.9D-01, 7.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.403897 3 C s 154 -2.166621 6 C s 240 -2.105033 11 N s 239 -1.948610 11 N s 299 1.893571 13 N s 102 -1.766727 4 C py 129 1.745672 5 C py 123 1.703604 5 C s 132 1.694171 5 C py 131 1.625861 5 C px Vector 755 Occ=0.000000D+00 E= 5.826653D+00 MO Center= -2.1D-01, -6.7D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 4.457621 12 C s 352 -3.176325 15 C py 434 2.531610 18 C s 343 -2.310584 15 C s 102 1.956820 4 C py 494 -1.894113 20 C s 382 1.675643 16 C py 64 -1.657680 3 C s 580 -1.633787 25 N s 463 1.598563 19 C s Vector 756 Occ=0.000000D+00 E= 5.845747D+00 MO Center= 4.7D-01, 4.3D+00, 5.3D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.501966 12 C s 352 -1.542118 15 C py 269 -1.458595 12 C s 102 1.228629 4 C py 64 -1.137620 3 C s 351 1.137922 15 C px 494 -0.996139 20 C s 434 0.980848 18 C s 403 0.947796 17 C s 493 0.932340 20 C s Vector 757 Occ=0.000000D+00 E= 5.857800D+00 MO Center= 2.6D-01, 2.0D+00, -2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 3.162387 12 C s 64 2.029074 3 C s 102 -2.007831 4 C py 270 -1.873221 12 C s 374 -1.839319 16 C s 351 -1.719944 15 C px 404 1.620093 17 C s 349 -1.611779 15 C py 153 1.502636 6 C s 123 -1.420828 5 C s Vector 758 Occ=0.000000D+00 E= 5.878435D+00 MO Center= 1.0D-01, 3.4D+00, -3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 6.593054 12 C s 64 5.793671 3 C s 154 -4.341663 6 C s 102 -4.061669 4 C py 352 -3.826765 15 C py 132 3.731344 5 C py 34 -3.514102 2 C s 344 -2.735594 15 C s 123 2.718198 5 C s 240 -2.604115 11 N s Vector 759 Occ=0.000000D+00 E= 5.884760D+00 MO Center= -1.2D-01, -6.9D-01, 1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 3.410892 17 C s 609 2.681497 26 C s 124 -2.403770 5 C s 374 -2.366031 16 C s 403 -2.356394 17 C s 94 2.332345 4 C s 154 2.064589 6 C s 132 -1.753077 5 C py 493 1.583600 20 C s 580 -1.517475 25 N s Vector 760 Occ=0.000000D+00 E= 5.897580D+00 MO Center= 5.5D-03, -2.8D-01, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -9.863711 20 C s 374 9.073748 16 C s 404 -9.030202 17 C s 464 9.006627 19 C s 351 8.030670 15 C px 441 -6.950067 18 C px 493 5.402441 20 C s 373 -4.662135 16 C s 381 4.649430 16 C px 463 -4.652462 19 C s Vector 761 Occ=0.000000D+00 E= 5.913022D+00 MO Center= -2.5D-01, -2.2D+00, 5.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 5.949637 12 C s 352 -3.787749 15 C py 374 -3.746758 16 C s 442 -3.373309 18 C py 609 2.890511 26 C s 699 2.692334 29 C s 124 2.547814 5 C s 580 -2.512035 25 N s 373 2.490100 16 C s 404 2.450360 17 C s Vector 762 Occ=0.000000D+00 E= 5.931846D+00 MO Center= -3.2D-01, -1.4D+00, -3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -4.110076 20 C s 464 3.960466 19 C s 351 2.966408 15 C px 373 -2.946056 16 C s 374 2.854968 16 C s 463 -2.695668 19 C s 669 -2.139956 28 C s 670 2.090270 28 C s 441 -1.943501 18 C px 123 -1.933369 5 C s Vector 763 Occ=0.000000D+00 E= 5.939277D+00 MO Center= -8.5D-01, 2.7D+00, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.987165 14 H d 1 246 0.868643 11 N pz 351 -0.830240 15 C px 265 0.700988 11 N f 2 373 0.662968 16 C s 381 -0.662689 16 C px 263 -0.597105 11 N f 0 102 -0.574794 4 C py 64 0.551051 3 C s 278 -0.532237 12 C py Vector 764 Occ=0.000000D+00 E= 5.958090D+00 MO Center= -8.5D-02, -1.0D+00, 3.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 3.990880 16 C s 494 -3.945162 20 C s 351 3.851181 15 C px 404 -3.645358 17 C s 403 3.466722 17 C s 441 -3.327286 18 C px 464 3.328169 19 C s 124 3.197815 5 C s 493 3.078939 20 C s 699 2.928960 29 C s Vector 765 Occ=0.000000D+00 E= 5.977078D+00 MO Center= -6.0D-02, -1.1D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 2.626692 15 C s 299 -2.324649 13 N s 275 2.262679 12 C py 94 -1.973900 4 C s 463 -1.918442 19 C s 433 1.864399 18 C s 93 1.853328 4 C s 609 -1.783153 26 C s 434 1.428911 18 C s 131 -1.343455 5 C px Vector 766 Occ=0.000000D+00 E= 5.991623D+00 MO Center= 9.7D-02, -8.1D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 2.713591 5 C s 494 -2.508168 20 C s 93 2.382712 4 C s 403 -2.318567 17 C s 464 2.234162 19 C s 344 1.974023 15 C s 699 1.794559 29 C s 278 1.589718 12 C py 240 -1.451480 11 N s 609 -1.427480 26 C s Vector 767 Occ=0.000000D+00 E= 5.996615D+00 MO Center= -3.0D-01, -7.4D-01, 8.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -3.597196 20 C s 493 3.544863 20 C s 464 3.188634 19 C s 93 2.908721 4 C s 609 2.888028 26 C s 463 -2.869253 19 C s 351 2.739806 15 C px 344 2.373583 15 C s 123 2.015020 5 C s 441 -1.957449 18 C px Vector 768 Occ=0.000000D+00 E= 6.003031D+00 MO Center= 3.0D-01, 1.7D+00, -4.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 4.315623 6 C s 494 4.166414 20 C s 124 -3.737511 5 C s 464 -3.401322 19 C s 33 -3.012190 2 C s 34 2.954677 2 C s 4 -2.682068 1 C s 699 2.680720 29 C s 64 -2.406118 3 C s 132 -2.289031 5 C py Vector 769 Occ=0.000000D+00 E= 6.030995D+00 MO Center= -1.9D-01, -2.1D+00, 8.9D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 3.730395 27 C s 670 -3.381032 28 C s 154 -2.958849 6 C s 493 2.746615 20 C s 463 -2.430465 19 C s 610 -2.394832 26 C s 64 2.283059 3 C s 464 2.189747 19 C s 4 2.126675 1 C s 494 -1.953705 20 C s Vector 770 Occ=0.000000D+00 E= 6.052036D+00 MO Center= 1.3D-01, 9.8D-02, -1.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 5.288065 20 C s 154 -5.088277 6 C s 64 4.929941 3 C s 374 -4.338462 16 C s 4 3.849271 1 C s 351 -3.867194 15 C px 34 -3.138293 2 C s 132 3.013192 5 C py 373 2.828896 16 C s 102 -2.800489 4 C py Vector 771 Occ=0.000000D+00 E= 6.065440D+00 MO Center= 5.6D-02, 3.1D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 8.056044 19 C s 494 -7.728341 20 C s 404 6.912446 17 C s 434 -6.889502 18 C s 374 -6.358681 16 C s 344 3.443061 15 C s 154 3.370043 6 C s 493 2.807419 20 C s 403 -2.772752 17 C s 501 2.595978 20 C px Vector 772 Occ=0.000000D+00 E= 6.105763D+00 MO Center= 4.3D-02, 3.8D-01, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 6.366224 16 C s 404 -5.870716 17 C s 270 -3.723746 12 C s 94 -3.656504 4 C s 123 -3.414335 5 C s 609 3.419542 26 C s 352 3.328354 15 C py 240 3.014763 11 N s 124 2.764393 5 C s 373 -2.624804 16 C s Vector 773 Occ=0.000000D+00 E= 6.119673D+00 MO Center= 2.8D-03, -1.2D+00, -4.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 5.837872 18 C s 344 -5.146011 15 C s 94 5.016319 4 C s 464 -4.778281 19 C s 64 -4.192275 3 C s 270 4.155995 12 C s 4 -3.609106 1 C s 34 3.025761 2 C s 154 3.030140 6 C s 494 2.892293 20 C s Vector 774 Occ=0.000000D+00 E= 6.136046D+00 MO Center= 9.1D-01, -3.8D+00, -7.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 4.264248 17 C s 374 -3.081242 16 C s 434 -2.711423 18 C s 441 2.430813 18 C px 403 -2.209564 17 C s 351 -2.023380 15 C px 472 1.955501 19 C py 502 1.755179 20 C py 588 1.587117 25 N py 411 1.455702 17 C px Vector 775 Occ=0.000000D+00 E= 6.138618D+00 MO Center= -2.0D+00, -3.5D+00, 8.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 -4.135692 19 C s 441 3.766597 18 C px 351 -3.341735 15 C px 494 3.253217 20 C s 412 -2.913842 17 C py 382 -2.117274 16 C py 471 2.085529 19 C px 381 -1.689360 16 C px 501 -1.692606 20 C px 64 1.603854 3 C s Vector 776 Occ=0.000000D+00 E= 6.167795D+00 MO Center= -2.1D-01, -2.2D+00, -8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 -5.560542 18 C py 434 5.230751 18 C s 588 -4.980754 25 N py 270 4.536118 12 C s 352 -3.633435 15 C py 700 -3.403044 29 C s 610 -3.171919 26 C s 403 3.006898 17 C s 757 -2.974961 32 O s 343 -2.810615 15 C s Vector 777 Occ=0.000000D+00 E= 6.184668D+00 MO Center= 6.6D-02, -9.2D-01, -5.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 -4.445361 18 C s 464 4.358109 19 C s 124 -4.327118 5 C s 64 -4.299815 3 C s 34 4.245338 2 C s 4 -3.848508 1 C s 374 -3.724629 16 C s 94 3.616997 4 C s 494 -3.438510 20 C s 154 3.372113 6 C s Vector 778 Occ=0.000000D+00 E= 6.192725D+00 MO Center= -1.8D-01, -5.0D-01, 7.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 5.691242 4 C s 34 4.872894 2 C s 154 4.832907 6 C s 124 -4.781696 5 C s 4 -4.585407 1 C s 64 -4.422894 3 C s 344 -3.088421 15 C s 404 -2.419803 17 C s 374 2.252713 16 C s 343 2.221962 15 C s Vector 779 Occ=0.000000D+00 E= 6.220848D+00 MO Center= 3.2D-01, 2.1D+00, 3.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 609 3.731619 26 C s 124 3.633703 5 C s 4 3.432891 1 C s 34 -3.432553 2 C s 154 -3.330046 6 C s 344 -3.171651 15 C s 699 -3.096331 29 C s 373 2.753474 16 C s 270 2.647089 12 C s 404 -2.609311 17 C s Vector 780 Occ=0.000000D+00 E= 6.258629D+00 MO Center= 3.1D-01, 1.3D-01, -7.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 4.537520 16 C s 494 4.338776 20 C s 404 -3.893439 17 C s 269 3.390818 12 C s 493 -3.351196 20 C s 373 -2.878773 16 C s 352 2.748705 15 C py 270 -2.720783 12 C s 3 -2.665190 1 C s 464 -2.581320 19 C s Vector 781 Occ=0.000000D+00 E= 6.288260D+00 MO Center= -1.5D-01, -5.9D-01, 4.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 493 3.766847 20 C s 124 3.666716 5 C s 699 2.855115 29 C s 609 -2.442915 26 C s 94 -2.398011 4 C s 639 -2.171665 27 C s 587 -2.092159 25 N px 154 -2.058113 6 C s 403 -2.045204 17 C s 757 1.890356 32 O s Vector 782 Occ=0.000000D+00 E= 6.332336D+00 MO Center= -2.6D-01, -5.4D-01, -5.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 7.839618 16 C s 494 7.014493 20 C s 344 -6.722618 15 C s 464 -6.529216 19 C s 404 -6.468191 17 C s 434 4.265207 18 C s 352 3.615389 15 C py 343 3.509879 15 C s 373 -2.859489 16 C s 463 2.551098 19 C s Vector 783 Occ=0.000000D+00 E= 6.361217D+00 MO Center= -1.9D-01, -1.9D+00, -2.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 -3.888338 19 C s 494 3.790833 20 C s 374 3.735016 16 C s 344 -3.199174 15 C s 404 -3.131473 17 C s 352 2.579647 15 C py 433 -2.466484 18 C s 270 -2.329708 12 C s 442 2.211221 18 C py 343 2.046007 15 C s Vector 784 Occ=0.000000D+00 E= 6.379530D+00 MO Center= -1.1D-01, 2.2D+00, -4.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 4.908317 4 C s 270 4.264634 12 C s 240 -4.211073 11 N s 4 -4.096116 1 C s 33 -3.930833 2 C s 34 3.817321 2 C s 64 -2.911560 3 C s 352 -2.750957 15 C py 93 2.217684 4 C s 153 2.179339 6 C s Vector 785 Occ=0.000000D+00 E= 6.387207D+00 MO Center= 1.7D-01, 4.8D+00, -3.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 12.813520 6 C s 64 -10.726687 3 C s 4 -10.088505 1 C s 34 8.463570 2 C s 153 -8.291156 6 C s 124 -7.318888 5 C s 94 5.743542 4 C s 3 5.566048 1 C s 102 5.268791 4 C py 299 4.604076 13 N s Vector 786 Occ=0.000000D+00 E= 6.393935D+00 MO Center= -7.3D-03, 3.9D-01, 1.2D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.394553 1 C s 154 -3.356771 6 C s 270 -2.652470 12 C s 352 2.588270 15 C py 494 2.538020 20 C s 132 2.472346 5 C py 277 2.124199 12 C px 64 2.104938 3 C s 102 -2.113546 4 C py 464 -2.046738 19 C s Vector 787 Occ=0.000000D+00 E= 6.406988D+00 MO Center= 5.4D-01, 1.0D+00, 2.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 7.088515 2 C s 64 -6.495862 3 C s 4 -5.315362 1 C s 33 -5.252785 2 C s 94 5.019253 4 C s 154 4.245602 6 C s 124 -3.819471 5 C s 63 3.433290 3 C s 42 -2.821043 2 C py 71 -2.394326 3 C px Vector 788 Occ=0.000000D+00 E= 6.444161D+00 MO Center= -4.1D-01, -2.2D+00, 7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 7.472052 18 C s 494 7.316923 20 C s 404 -7.096230 17 C s 464 -7.074679 19 C s 374 6.699516 16 C s 344 -5.570696 15 C s 433 -3.727026 18 C s 403 3.360136 17 C s 352 3.268632 15 C py 34 -3.137933 2 C s Vector 789 Occ=0.000000D+00 E= 6.461799D+00 MO Center= -5.2D-01, -4.3D+00, -1.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 670 -9.574678 28 C s 640 9.491787 27 C s 610 -6.308884 26 C s 700 6.312045 29 C s 639 -4.714197 27 C s 669 4.556485 28 C s 678 -3.318829 28 C py 648 2.821896 27 C py 647 2.393764 27 C px 441 2.178606 18 C px Vector 790 Occ=0.000000D+00 E= 6.467797D+00 MO Center= 8.5D-02, -2.6D+00, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 4.145618 17 C s 434 -3.954754 18 C s 464 3.794819 19 C s 34 3.774951 2 C s 344 3.684895 15 C s 64 -3.576922 3 C s 494 -3.567050 20 C s 374 -3.408198 16 C s 4 -3.180031 1 C s 33 -2.989642 2 C s Vector 791 Occ=0.000000D+00 E= 6.482320D+00 MO Center= 7.2D-02, 1.1D+00, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 -7.838265 19 C s 494 7.778606 20 C s 374 7.720796 16 C s 34 7.489593 2 C s 64 -6.559665 3 C s 4 -6.442422 1 C s 404 -5.983945 17 C s 344 -5.742945 15 C s 33 -5.563590 2 C s 154 5.580236 6 C s Vector 792 Occ=0.000000D+00 E= 6.516575D+00 MO Center= -4.6D-01, -2.6D+00, 8.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 3.681817 18 C s 403 2.574562 17 C s 343 -2.527778 15 C s 270 2.262893 12 C s 154 -2.057028 6 C s 4 1.553451 1 C s 34 -1.503354 2 C s 269 -1.509404 12 C s 132 1.496728 5 C py 588 -1.483190 25 N py Vector 793 Occ=0.000000D+00 E= 6.524432D+00 MO Center= -4.3D-02, -1.7D+00, -9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 6.017337 18 C s 464 -4.663925 19 C s 463 3.828596 19 C s 404 -3.231041 17 C s 494 2.941240 20 C s 374 2.684668 16 C s 343 -2.495028 15 C s 373 -2.168957 16 C s 471 1.782101 19 C px 588 -1.718057 25 N py Vector 794 Occ=0.000000D+00 E= 6.609294D+00 MO Center= -1.8D-01, -1.5D+00, -5.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 433 6.923527 18 C s 343 6.881068 15 C s 344 -5.395295 15 C s 374 4.763355 16 C s 494 4.617828 20 C s 352 4.275307 15 C py 493 -4.271450 20 C s 270 -4.084679 12 C s 373 -3.966202 16 C s 403 -3.090899 17 C s Vector 795 Occ=0.000000D+00 E= 6.650299D+00 MO Center= 3.9D-01, 3.7D+00, -6.9D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 7.930986 3 C s 344 -6.320771 15 C s 153 6.174449 6 C s 3 -5.903519 1 C s 94 5.664115 4 C s 93 -4.857496 4 C s 494 4.641300 20 C s 154 -4.221778 6 C s 64 -3.934022 3 C s 464 -3.915172 19 C s Vector 796 Occ=0.000000D+00 E= 6.718615D+00 MO Center= 3.2D-01, 2.5D+00, 1.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 -5.995059 6 C s 64 5.964342 3 C s 34 -4.681313 2 C s 374 4.504746 16 C s 4 4.178566 1 C s 344 -3.785454 15 C s 404 -3.677034 17 C s 102 -3.452625 4 C py 463 -3.407747 19 C s 124 3.266505 5 C s Vector 797 Occ=0.000000D+00 E= 6.739234D+00 MO Center= -2.7D-01, 1.5D+00, -2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 6.592672 6 C s 4 -5.887656 1 C s 34 4.681008 2 C s 64 -4.083256 3 C s 124 -3.640002 5 C s 3 3.116733 1 C s 464 -2.747258 19 C s 239 2.579448 11 N s 161 -2.531027 6 C px 153 -2.511871 6 C s Vector 798 Occ=0.000000D+00 E= 6.781622D+00 MO Center= -3.4D-02, -3.7D+00, -2.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 2.652899 6 C s 4 -2.200824 1 C s 64 -2.193476 3 C s 34 2.064773 2 C s 441 -1.441909 18 C px 102 1.222791 4 C py 670 -1.218457 28 C s 132 -1.192559 5 C py 472 -1.141388 19 C py 412 1.128521 17 C py Vector 799 Occ=0.000000D+00 E= 6.789054D+00 MO Center= -8.6D-01, -3.9D+00, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 434 -3.439497 18 C s 580 3.205173 25 N s 433 3.167574 18 C s 699 -2.493318 29 C s 609 -2.383546 26 C s 464 1.646888 19 C s 442 -1.427193 18 C py 588 -1.371852 25 N py 463 -1.348335 19 C s 404 1.281457 17 C s Vector 800 Occ=0.000000D+00 E= 6.935350D+00 MO Center= -3.3D-01, -2.9D+00, 8.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 669 -2.550054 28 C s 639 2.512410 27 C s 154 2.380717 6 C s 464 -2.303474 19 C s 4 -2.038445 1 C s 34 1.915986 2 C s 64 -1.890904 3 C s 441 1.825567 18 C px 640 -1.750378 27 C s 670 1.706977 28 C s Vector 801 Occ=0.000000D+00 E= 6.983295D+00 MO Center= -4.5D-01, 3.1D+00, -9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.692019 4 C s 153 -5.061834 6 C s 94 -5.027965 4 C s 63 -4.972276 3 C s 239 -3.937008 11 N s 123 3.715677 5 C s 270 -3.555331 12 C s 278 3.084914 12 C py 352 3.006947 15 C py 3 2.956966 1 C s Vector 802 Occ=0.000000D+00 E= 7.073264D+00 MO Center= -4.2D-01, -3.5D+00, -4.4D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 433 6.200309 18 C s 434 -4.804427 18 C s 270 -4.283199 12 C s 493 -4.073434 20 C s 373 -3.454600 16 C s 343 3.368508 15 C s 352 3.328578 15 C py 585 -3.019951 25 N py 699 -2.851302 29 C s 494 2.817580 20 C s Vector 803 Occ=0.000000D+00 E= 7.107790D+00 MO Center= 1.3D-01, 1.1D+00, 1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.465612 3 C s 123 2.036566 5 C s 154 -1.733282 6 C s 34 -1.666843 2 C s 132 1.534735 5 C py 63 -1.519637 3 C s 98 -1.521025 4 C px 102 -1.526356 4 C py 374 1.477546 16 C s 131 1.386701 5 C px Vector 804 Occ=0.000000D+00 E= 7.200313D+00 MO Center= 1.2D-01, 2.2D+00, -7.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 2.719963 12 C s 123 2.551401 5 C s 124 -1.819730 5 C s 153 -1.766833 6 C s 464 -1.499315 19 C s 494 1.497538 20 C s 269 -1.404602 12 C s 63 -1.355007 3 C s 343 1.324175 15 C s 94 1.148125 4 C s Vector 805 Occ=0.000000D+00 E= 7.235887D+00 MO Center= -4.8D-01, -4.2D+00, -8.7D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 669 -6.302605 28 C s 639 6.259288 27 C s 640 -5.250905 27 C s 670 5.257705 28 C s 610 2.943784 26 C s 700 -2.921480 29 C s 374 -2.734792 16 C s 494 2.679089 20 C s 678 2.037307 28 C py 404 2.022142 17 C s Vector 806 Occ=0.000000D+00 E= 7.341550D+00 MO Center= -4.6D-02, 1.2D-02, -2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -28.778193 20 C s 374 26.651466 16 C s 464 25.912340 19 C s 404 -23.641437 17 C s 351 20.775238 15 C px 373 -16.293622 16 C s 403 16.188667 17 C s 493 15.931989 20 C s 441 -15.665101 18 C px 463 -15.616981 19 C s Vector 807 Occ=0.000000D+00 E= 7.495437D+00 MO Center= 1.6D-01, 9.6D-01, 2.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 10.959002 5 C s 493 10.707588 20 C s 494 -10.261071 20 C s 93 10.147948 4 C s 404 -8.718634 17 C s 63 -8.589460 3 C s 374 8.322287 16 C s 153 -7.942236 6 C s 464 7.734577 19 C s 463 -7.632836 19 C s Vector 808 Occ=0.000000D+00 E= 7.665298D+00 MO Center= -1.6D-01, -1.0D+00, -2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 14.520203 16 C s 373 -11.708820 16 C s 433 11.236160 18 C s 123 10.204891 5 C s 404 -8.296184 17 C s 299 -7.693058 13 N s 343 7.051626 15 C s 63 -6.684660 3 C s 351 6.175420 15 C px 352 6.004060 15 C py Vector 809 Occ=0.000000D+00 E= 8.374244D+00 MO Center= 2.8D-01, 2.5D+00, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 14.376809 4 C s 270 14.447581 12 C s 344 -12.995924 15 C s 269 -11.303280 12 C s 3 11.101984 1 C s 64 -11.052291 3 C s 299 10.679331 13 N s 343 10.683374 15 C s 33 -10.559926 2 C s 124 9.931948 5 C s Vector 810 Occ=0.000000D+00 E= 8.713797D+00 MO Center= -4.2D-01, -3.3D+00, -4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 579 16.562682 25 N s 699 -14.118697 29 C s 609 -13.789358 26 C s 434 12.449584 18 C s 442 6.710862 18 C py 433 -6.206432 18 C s 493 6.191628 20 C s 669 5.640003 28 C s 93 -5.564463 4 C s 154 -5.563849 6 C s Vector 811 Occ=0.000000D+00 E= 8.987649D+00 MO Center= -6.2D-01, -5.2D+00, 2.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 640 27.144954 27 C s 670 -27.152862 28 C s 639 -23.834639 27 C s 669 23.673656 28 C s 610 -17.550362 26 C s 700 17.334698 29 C s 609 15.449177 26 C s 699 -14.872375 29 C s 678 -9.911453 28 C py 648 8.647043 27 C py Vector 812 Occ=0.000000D+00 E= 9.165786D+00 MO Center= 2.1D-02, 1.6D+00, -4.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 35.547870 12 C s 269 -27.320727 12 C s 352 -20.030540 15 C py 344 -18.453845 15 C s 343 13.557777 15 C s 154 -12.451755 6 C s 239 11.886329 11 N s 374 -10.324112 16 C s 433 10.283012 18 C s 278 -9.962250 12 C py Vector 813 Occ=0.000000D+00 E= 1.162277D+01 MO Center= 6.4D-01, 5.1D+00, 1.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -36.884962 4 C s 124 36.122533 5 C s 4 34.773560 1 C s 34 -34.109639 2 C s 64 33.628402 3 C s 154 -32.655320 6 C s 93 26.283141 4 C s 123 -25.329393 5 C s 153 22.890344 6 C s 63 -22.444529 3 C s Vector 814 Occ=0.000000D+00 E= 1.205739D+01 MO Center= -1.0D-01, -8.3D-01, -1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 44.955045 15 C s 434 -41.160802 18 C s 464 37.552714 19 C s 404 36.716466 17 C s 374 -34.851704 16 C s 494 -34.799974 20 C s 343 -26.799707 15 C s 433 25.701644 18 C s 403 -23.916816 17 C s 463 -23.945788 19 C s center of mass -------------- x = 0.00346428 y = -0.06915439 z = 0.00086778 moments of inertia (a.u.) ------------------ 17006.513989585495 -1865.849542824369 179.919626177103 -1865.849542824369 1759.938737398787 -27.756360979238 179.919626177103 -27.756360979238 18379.135410978499 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -75.000000 -75.000000 150.000000 1 1 0 0 -1.216876 -0.608438 -0.608438 0.000000 1 0 1 0 -0.820276 -0.410138 -0.410138 0.000000 1 0 0 1 -0.096159 -0.048080 -0.048080 0.000000 2 2 0 0 -94.549646 -475.907351 -475.907351 857.265056 2 1 1 0 -2.739715 -488.542499 -488.542499 974.345283 2 1 0 1 6.459210 43.480585 43.480585 -80.501960 2 0 2 0 -70.858961 -4476.275788 -4476.275788 8881.692615 2 0 1 1 -1.357045 -6.913917 -6.913917 12.470788 2 0 0 2 -98.797985 -99.903546 -99.903546 101.009107 ------------------------------------------------------------ EAF file 0: "./reactant1-geom-num.aoints.00" size=2327314432 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- calls: 4439 12 0 53256 53256 data(b): 2.33e+09 6.29e+06 0.00e+00 2.79e+10 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------ Parallel integral file used 266301 records with 0 large values Task times cpu: 106.0s wall: 1029.9s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C pcseg-2 10 30 4s3p2d1f H pcseg-2 6 14 3s2p1d N pcseg-2 10 30 4s3p2d1f O pcseg-2 10 30 4s3p2d1f The DFT is already converged Total DFT energy = -969.525354799082 Saving state for dft with suffix hess ./reactant1-geom-num.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 1034.1 date: Fri Jul 27 13:11:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 1035.8 Time prior to 1st pass: 1035.8 Total DFT energy = -969.525322718905 One electron energy = -4405.744965605423 Coulomb energy = 2014.248218617179 Exchange-Corr. energy = -134.540567357893 Nuclear repulsion energy = 1556.511991627232 Numeric. integr. density = 150.000011609946 Total iterative time = 511.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.874707 11.841933 0.209705 0.006439 0.000399 0.000579 2 C 0.257144 12.236696 -0.094139 0.000000 0.000000 0.000000 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 1622.2 date: Fri Jul 27 13:21:36 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 1623.7 Time prior to 1st pass: 1623.7 Total DFT energy = -969.525321937550 One electron energy = -4405.980905037062 Coulomb energy = 2014.366164785698 Exchange-Corr. energy = -134.541728042884 Nuclear repulsion energy = 1556.631146356699 Numeric. integr. density = 150.000011025138 Total iterative time = 340.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.854707 11.841933 0.209705 -0.006550 -0.000352 -0.000614 2 C 0.257144 12.236696 -0.094139 0.000000 0.000000 0.000000 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 2035.1 date: Fri Jul 27 13:28:29 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 2037.3 Time prior to 1st pass: 2037.3 Total DFT energy = -969.525319209069 One electron energy = -4405.656152618076 Coulomb energy = 2014.201921581531 Exchange-Corr. energy = -134.540204622091 Nuclear repulsion energy = 1556.469116449566 Numeric. integr. density = 150.000011895599 Total iterative time = 348.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.851933 0.209705 0.000421 0.007137 0.000010 2 C 0.257144 12.236696 -0.094139 0.000000 0.000000 0.000000 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 2457.2 date: Fri Jul 27 13:35:31 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 2458.8 Time prior to 1st pass: 2458.8 Total DFT energy = -969.525318805297 One electron energy = -4406.069777913802 Coulomb energy = 2014.412468310407 Exchange-Corr. energy = -134.542087725240 Nuclear repulsion energy = 1556.674078523338 Numeric. integr. density = 150.000010764504 Total iterative time = 377.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.831933 0.209705 -0.000331 -0.007183 -0.000023 2 C 0.257144 12.236696 -0.094139 0.000000 0.000000 0.000000 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 2909.9 date: Fri Jul 27 13:43:04 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 2911.7 Time prior to 1st pass: 2911.7 Total DFT energy = -969.525347941321 One electron energy = -4405.849569531530 Coulomb energy = 2014.300485397311 Exchange-Corr. energy = -134.541057928580 Nuclear repulsion energy = 1556.564794121478 Numeric. integr. density = 150.000011183158 Total iterative time = 376.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.219705 0.000588 0.000018 0.001387 2 C 0.257144 12.236696 -0.094139 0.000000 0.000000 0.000000 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 3359.9 date: Fri Jul 27 13:50:34 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 3361.4 Time prior to 1st pass: 3361.4 Total DFT energy = -969.525347657189 One electron energy = -4405.874624846396 Coulomb energy = 2014.313005731158 Exchange-Corr. energy = -134.541180013319 Nuclear repulsion energy = 1556.577451471368 Numeric. integr. density = 150.000011506383 Total iterative time = 277.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.199705 -0.000605 -0.000015 -0.001413 2 C 0.257144 12.236696 -0.094139 0.000000 0.000000 0.000000 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 3712.8 date: Fri Jul 27 13:56:27 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 3714.3 Time prior to 1st pass: 3714.3 Total DFT energy = -969.525322847257 One electron energy = -4405.917346246553 Coulomb energy = 2014.334120478102 Exchange-Corr. energy = -134.541434550396 Nuclear repulsion energy = 1556.599337471590 Numeric. integr. density = 150.000011062197 Total iterative time = 332.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.002943 -0.000062 -0.000279 2 C 0.267144 12.236696 -0.094139 0.006383 -0.000183 0.000571 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 4127.9 date: Fri Jul 27 14:03:22 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 4129.5 Time prior to 1st pass: 4129.5 Total DFT energy = -969.525323429232 One electron energy = -4405.808682979838 Coulomb energy = 2014.280362695647 Exchange-Corr. energy = -134.540866601799 Nuclear repulsion energy = 1556.543863456757 Numeric. integr. density = 150.000011680076 Total iterative time = 374.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.002827 0.000085 0.000240 2 C 0.247144 12.236696 -0.094139 -0.006281 0.000129 -0.000591 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 4588.2 date: Fri Jul 27 14:11:02 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 4589.7 Time prior to 1st pass: 4589.7 Total DFT energy = -969.525318481242 One electron energy = -4405.630226609790 Coulomb energy = 2014.188827930918 Exchange-Corr. energy = -134.540074246015 Nuclear repulsion energy = 1556.456154443645 Numeric. integr. density = 150.000010901850 Total iterative time = 327.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000551 -0.001290 0.000055 2 C 0.257144 12.246696 -0.094139 -0.000199 0.007314 -0.000062 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 4987.5 date: Fri Jul 27 14:17:41 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 4989.1 Time prior to 1st pass: 4989.1 Total DFT energy = -969.525318259134 One electron energy = -4406.095539094119 Coulomb energy = 2014.425456705870 Exchange-Corr. energy = -134.542212055884 Nuclear repulsion energy = 1556.686976184999 Numeric. integr. density = 150.000011761402 Total iterative time = 324.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000556 0.001293 -0.000079 2 C 0.257144 12.226696 -0.094139 0.000111 -0.007263 0.000020 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 5377.3 date: Fri Jul 27 14:24:11 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 5378.9 Time prior to 1st pass: 5378.9 Total DFT energy = -969.525347944867 One electron energy = -4405.869516370884 Coulomb energy = 2014.310424993697 Exchange-Corr. energy = -134.541153821586 Nuclear repulsion energy = 1556.574897253905 Numeric. integr. density = 150.000011258154 Total iterative time = 272.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000265 -0.000002 -0.000680 2 C 0.257144 12.236696 -0.084139 0.000589 -0.000045 0.001385 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 5719.1 date: Fri Jul 27 14:29:53 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 5720.6 Time prior to 1st pass: 5720.6 Total DFT energy = -969.525347664009 One electron energy = -4405.854667715516 Coulomb energy = 2014.303054304508 Exchange-Corr. energy = -134.541083989640 Nuclear repulsion energy = 1556.567349736639 Numeric. integr. density = 150.000011427025 Total iterative time = 293.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000259 0.000009 0.000658 2 C 0.257144 12.236696 -0.104139 -0.000572 0.000037 -0.001413 3 C -1.419619 10.230156 -0.281928 0.000000 0.000000 0.000000 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 6075.2 date: Fri Jul 27 14:35:49 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 6076.9 Time prior to 1st pass: 6076.9 Total DFT energy = -969.525318047951 One electron energy = -4406.046896299701 Coulomb energy = 2014.399648068247 Exchange-Corr. energy = -134.542345180089 Nuclear repulsion energy = 1556.664275363592 Numeric. integr. density = 150.000011354008 Total iterative time = 356.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000428 -0.000165 -0.000070 2 C 0.257144 12.236696 -0.094139 -0.002139 -0.001368 -0.000191 3 C -1.409619 10.230156 -0.281928 0.007311 -0.000097 0.000720 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 6513.7 date: Fri Jul 27 14:43:07 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 6515.3 Time prior to 1st pass: 6515.3 Total DFT energy = -969.525317938186 One electron energy = -4405.678590112053 Coulomb energy = 2014.214491312107 Exchange-Corr. energy = -134.539939212576 Nuclear repulsion energy = 1556.478720074336 Numeric. integr. density = 150.000011339597 Total iterative time = 400.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000413 0.000172 0.000045 2 C 0.257144 12.236696 -0.094139 0.002132 0.001326 0.000158 3 C -1.429619 10.230156 -0.281928 -0.007416 0.000140 -0.000711 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 7000.0 date: Fri Jul 27 14:51:14 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 7001.5 Time prior to 1st pass: 7001.5 Total DFT energy = -969.525322490947 One electron energy = -4405.729890155690 Coulomb energy = 2014.241330590664 Exchange-Corr. energy = -134.541002133112 Nuclear repulsion energy = 1556.504239207190 Numeric. integr. density = 150.000011203723 Total iterative time = 406.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000617 0.000395 -0.000085 2 C 0.257144 12.236696 -0.094139 -0.000786 -0.002511 -0.000100 3 C -1.419619 10.240156 -0.281928 -0.000074 0.006447 -0.000016 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 7481.8 date: Fri Jul 27 14:59:16 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 7484.0 Time prior to 1st pass: 7484.0 Total DFT energy = -969.525322368815 One electron energy = -4405.996540730109 Coulomb energy = 2014.373383362454 Exchange-Corr. energy = -134.541301609675 Nuclear repulsion energy = 1556.639136608516 Numeric. integr. density = 150.000011489407 Total iterative time = 390.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000606 -0.000387 0.000060 2 C 0.257144 12.236696 -0.094139 0.000748 0.002460 0.000064 3 C -1.419619 10.220156 -0.281928 0.000163 -0.006507 0.000048 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 7961.2 date: Fri Jul 27 15:07:15 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 7963.2 Time prior to 1st pass: 7963.2 Total DFT energy = -969.525348064315 One electron energy = -4405.884346941652 Coulomb energy = 2014.317908548619 Exchange-Corr. energy = -134.541256100464 Nuclear repulsion energy = 1556.582346429182 Numeric. integr. density = 150.000011427998 Total iterative time = 349.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000061 -0.000019 0.000056 2 C 0.257144 12.236696 -0.094139 -0.000169 -0.000148 -0.000624 3 C -1.419619 10.230156 -0.271928 0.000711 -0.000038 0.001334 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 8385.1 date: Fri Jul 27 15:14:19 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 8386.6 Time prior to 1st pass: 8386.6 Total DFT energy = -969.525348297583 One electron energy = -4405.839809981593 Coulomb energy = 2014.295581987426 Exchange-Corr. energy = -134.540981166084 Nuclear repulsion energy = 1556.559860862669 Numeric. integr. density = 150.000011257426 Total iterative time = 331.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000050 0.000025 -0.000080 2 C 0.257144 12.236696 -0.094139 0.000187 0.000152 0.000597 3 C -1.419619 10.230156 -0.291928 -0.000719 0.000025 -0.001313 4 C -0.392322 7.814902 -0.153234 0.000000 0.000000 0.000000 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 8807.6 date: Fri Jul 27 15:21:21 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 8809.1 Time prior to 1st pass: 8809.1 Total DFT energy = -969.525323575226 One electron energy = -4405.963875440369 Coulomb energy = 2014.360461343133 Exchange-Corr. energy = -134.541858521012 Nuclear repulsion energy = 1556.619949043021 Numeric. integr. density = 150.000011327722 Total iterative time = 400.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000335 0.000235 -0.000046 2 C 0.257144 12.236696 -0.094139 0.000532 -0.000020 0.000040 3 C -1.419619 10.230156 -0.281928 -0.001710 0.000638 -0.000124 4 C -0.382322 7.814902 -0.153234 0.006228 -0.000729 0.000515 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 9308.7 date: Fri Jul 27 15:29:42 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 9314.9 Time prior to 1st pass: 9314.9 Total DFT energy = -969.525324428807 One electron energy = -4405.761728250777 Coulomb energy = 2014.253808328997 Exchange-Corr. energy = -134.540432729062 Nuclear repulsion energy = 1556.523028222035 Numeric. integr. density = 150.000011349508 Total iterative time = 371.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000321 -0.000227 0.000021 2 C 0.257144 12.236696 -0.094139 -0.000516 0.000019 -0.000070 3 C -1.419619 10.230156 -0.281928 0.001697 -0.000667 0.000146 4 C -0.402322 7.814902 -0.153234 -0.006096 0.000716 -0.000574 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 9761.7 date: Fri Jul 27 15:37:16 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 9763.4 Time prior to 1st pass: 9763.4 Total DFT energy = -969.525314861772 One electron energy = -4405.759401000219 Coulomb energy = 2014.256988849676 Exchange-Corr. energy = -134.540852979666 Nuclear repulsion energy = 1556.517950268437 Numeric. integr. density = 150.000010608176 Total iterative time = 401.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000357 -0.000208 0.000031 2 C 0.257144 12.236696 -0.094139 -0.000412 -0.000664 -0.000060 3 C -1.419619 10.230156 -0.281928 0.001116 -0.002824 0.000152 4 C -0.392322 7.824902 -0.153234 -0.000753 0.007987 -0.000155 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 10246.1 date: Fri Jul 27 15:45:20 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 10247.6 Time prior to 1st pass: 10247.6 Total DFT energy = -969.525314915176 One electron energy = -4405.967405179370 Coulomb energy = 2014.357883643972 Exchange-Corr. energy = -134.541463517436 Nuclear repulsion energy = 1556.625670137658 Numeric. integr. density = 150.000012086876 Total iterative time = 415.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000367 0.000213 -0.000055 2 C 0.257144 12.236696 -0.094139 0.000421 0.000663 0.000030 3 C -1.419619 10.230156 -0.281928 -0.001079 0.002724 -0.000125 4 C -0.392322 7.804902 -0.153234 0.000690 -0.007989 0.000073 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 10748.1 date: Fri Jul 27 15:53:42 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 10749.5 Time prior to 1st pass: 10749.5 Total DFT energy = -969.525347629374 One electron energy = -4405.874763134246 Coulomb energy = 2014.313386821145 Exchange-Corr. energy = -134.541213962458 Nuclear repulsion energy = 1556.577242646186 Numeric. integr. density = 150.000011686377 Total iterative time = 348.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000040 0.000032 -0.000056 2 C 0.257144 12.236696 -0.094139 0.000065 0.000000 0.000039 3 C -1.419619 10.230156 -0.281928 -0.000147 0.000079 -0.000553 4 C -0.392322 7.814902 -0.143234 0.000558 -0.000113 0.001467 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 11182.1 date: Fri Jul 27 16:00:56 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 11183.6 Time prior to 1st pass: 11183.6 Total DFT energy = -969.525346947725 One electron energy = -4405.849002625058 Coulomb energy = 2014.299943704929 Exchange-Corr. energy = -134.541026264758 Nuclear repulsion energy = 1556.564738237161 Numeric. integr. density = 150.000011002847 Total iterative time = 323.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000029 -0.000024 0.000032 2 C 0.257144 12.236696 -0.094139 -0.000050 -0.000002 -0.000068 3 C -1.419619 10.230156 -0.281928 0.000131 -0.000085 0.000571 4 C -0.392322 7.814902 -0.163234 -0.000531 0.000116 -0.001538 5 C 2.221421 7.383301 0.157717 0.000000 0.000000 0.000000 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 11600.8 date: Fri Jul 27 16:07:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 11602.3 Time prior to 1st pass: 11602.3 Total DFT energy = -969.525321762321 One electron energy = -4405.740254082747 Coulomb energy = 2014.244175445281 Exchange-Corr. energy = -134.540368595760 Nuclear repulsion energy = 1556.511125470906 Numeric. integr. density = 150.000011789758 Total iterative time = 410.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000519 -0.000289 0.000044 2 C 0.257144 12.236696 -0.094139 -0.000459 -0.000153 -0.000063 3 C -1.419619 10.230156 -0.281928 -0.000042 0.000624 -0.000003 4 C -0.392322 7.814902 -0.153234 -0.002430 -0.000062 -0.000223 5 C 2.231421 7.383301 0.157717 0.006627 0.001135 0.000588 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 12102.3 date: Fri Jul 27 16:16:16 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 12103.8 Time prior to 1st pass: 12103.8 Total DFT energy = -969.525321115773 One electron energy = -4405.985514377631 Coulomb energy = 2014.370190778724 Exchange-Corr. energy = -134.541928187912 Nuclear repulsion energy = 1556.631930671046 Numeric. integr. density = 150.000010976470 Total iterative time = 465.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000532 0.000295 -0.000069 2 C 0.257144 12.236696 -0.094139 0.000473 0.000154 0.000034 3 C -1.419619 10.230156 -0.281928 0.000027 -0.000636 0.000024 4 C -0.392322 7.814902 -0.153234 0.002561 0.000047 0.000166 5 C 2.211421 7.383301 0.157717 -0.006723 -0.001055 -0.000588 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 12654.7 date: Fri Jul 27 16:25:29 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 12656.3 Time prior to 1st pass: 12656.3 Total DFT energy = -969.525319053148 One electron energy = -4405.792130917033 Coulomb energy = 2014.273618524081 Exchange-Corr. energy = -134.541026713978 Nuclear repulsion energy = 1556.534220053782 Numeric. integr. density = 150.000011907862 Total iterative time = 417.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000092 -0.000660 0.000004 2 C 0.257144 12.236696 -0.094139 -0.000285 -0.000064 -0.000049 3 C -1.419619 10.230156 -0.281928 0.000301 0.000166 0.000046 4 C -0.392322 7.814902 -0.153234 0.000415 -0.001115 0.000010 5 C 2.221421 7.393301 0.157717 0.001124 0.007109 0.000097 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 13180.2 date: Fri Jul 27 16:34:14 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 13181.8 Time prior to 1st pass: 13181.8 Total DFT energy = -969.525319262552 One electron energy = -4405.934523071295 Coulomb energy = 2014.341168120094 Exchange-Corr. energy = -134.541285992783 Nuclear repulsion energy = 1556.609321681432 Numeric. integr. density = 150.000010771512 Total iterative time = 428.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000102 0.000661 -0.000028 2 C 0.257144 12.236696 -0.094139 0.000297 0.000062 0.000019 3 C -1.419619 10.230156 -0.281928 -0.000317 -0.000174 -0.000026 4 C -0.392322 7.814902 -0.153234 -0.000387 0.001118 -0.000080 5 C 2.221421 7.373301 0.157717 -0.001066 -0.007149 -0.000078 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 13712.5 date: Fri Jul 27 16:43:06 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 13714.1 Time prior to 1st pass: 13714.1 Total DFT energy = -969.525346295459 One electron energy = -4405.848567355599 Coulomb energy = 2014.299850570620 Exchange-Corr. energy = -134.541035085642 Nuclear repulsion energy = 1556.564405575162 Numeric. integr. density = 150.000011421030 Total iterative time = 372.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000050 -0.000026 0.000047 2 C 0.257144 12.236696 -0.094139 -0.000041 -0.000019 -0.000067 3 C -1.419619 10.230156 -0.281928 -0.000017 0.000068 0.000055 4 C -0.392322 7.814902 -0.153234 -0.000189 -0.000006 -0.000893 5 C 2.221421 7.383301 0.167717 0.000581 0.000101 0.001699 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 14190.6 date: Fri Jul 27 16:51:04 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 14192.1 Time prior to 1st pass: 14192.1 Total DFT energy = -969.525346364640 One electron energy = -4405.875211147064 Coulomb energy = 2014.313494821963 Exchange-Corr. energy = -134.541205142392 Nuclear repulsion energy = 1556.577575102854 Numeric. integr. density = 150.000011275437 Total iterative time = 355.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000061 0.000034 -0.000072 2 C 0.257144 12.236696 -0.094139 0.000054 0.000019 0.000038 3 C -1.419619 10.230156 -0.281928 0.000006 -0.000082 -0.000034 4 C -0.392322 7.814902 -0.153234 0.000210 0.000011 0.000820 5 C 2.221421 7.383301 0.147717 -0.000594 -0.000074 -0.001689 6 C 3.875455 9.430979 0.338372 0.000000 0.000000 0.000000 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 14651.7 date: Fri Jul 27 16:58:45 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 14657.9 Time prior to 1st pass: 14657.9 Total DFT energy = -969.525318076049 One electron energy = -4405.651084583507 Coulomb energy = 2014.201118848742 Exchange-Corr. energy = -134.540005004191 Nuclear repulsion energy = 1556.464652662907 Numeric. integr. density = 150.000011314872 Total iterative time = 438.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.001615 0.001060 -0.000133 2 C 0.257144 12.236696 -0.094139 -0.000127 0.000336 -0.000040 3 C -1.419619 10.230156 -0.281928 -0.000012 -0.000044 0.000012 4 C -0.392322 7.814902 -0.153234 -0.000301 -0.000202 -0.000075 5 C 2.221421 7.383301 0.157717 -0.002214 -0.001119 -0.000175 6 C 3.885455 9.430979 0.338372 0.007412 -0.000268 0.000741 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 15202.9 date: Fri Jul 27 17:07:57 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 15204.8 Time prior to 1st pass: 15204.8 Total DFT energy = -969.525317823296 One electron energy = -4406.074438124037 Coulomb energy = 2014.413039208989 Exchange-Corr. energy = -134.542278472974 Nuclear repulsion energy = 1556.678359564725 Numeric. integr. density = 150.000011374857 Total iterative time = 449.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.001600 -0.001064 0.000109 2 C 0.257144 12.236696 -0.094139 0.000141 -0.000339 0.000010 3 C -1.419619 10.230156 -0.281928 0.000001 0.000032 0.000009 4 C -0.392322 7.814902 -0.153234 0.000335 0.000207 0.000006 5 C 2.221421 7.383301 0.157717 0.002217 0.001182 0.000188 6 C 3.865455 9.430979 0.338372 -0.007330 0.000197 -0.000657 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 15762.9 date: Fri Jul 27 17:17:17 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 15764.5 Time prior to 1st pass: 15764.5 Total DFT energy = -969.525322060302 One electron energy = -4405.787638333039 Coulomb energy = 2014.270316090249 Exchange-Corr. energy = -134.541351650437 Nuclear repulsion energy = 1556.533351832926 Numeric. integr. density = 150.000011473581 Total iterative time = 451.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000499 -0.003155 0.000058 2 C 0.257144 12.236696 -0.094139 0.000796 0.000108 0.000077 3 C -1.419619 10.230156 -0.281928 -0.000124 -0.000546 -0.000001 4 C -0.392322 7.814902 -0.153234 -0.000456 0.000423 -0.000091 5 C 2.221421 7.383301 0.157717 -0.000801 -0.002086 -0.000078 6 C 3.875455 9.440979 0.338372 -0.000291 0.006600 -0.000024 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 16321.0 date: Fri Jul 27 17:26:35 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 16322.8 Time prior to 1st pass: 16322.8 Total DFT energy = -969.525321640333 One electron energy = -4405.938748490378 Coulomb energy = 2014.344371644298 Exchange-Corr. energy = -134.540952941674 Nuclear repulsion energy = 1556.610008147421 Numeric. integr. density = 150.000011200431 Total iterative time = 420.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000463 0.003065 -0.000076 2 C 0.257144 12.236696 -0.094139 -0.000782 -0.000111 -0.000107 3 C -1.419619 10.230156 -0.281928 0.000113 0.000533 0.000022 4 C -0.392322 7.814902 -0.153234 0.000487 -0.000420 0.000021 5 C 2.221421 7.383301 0.157717 0.000834 0.002162 0.000093 6 C 3.875455 9.420979 0.338372 0.000172 -0.006580 0.000083 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 16850.3 date: Fri Jul 27 17:35:24 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 16851.8 Time prior to 1st pass: 16851.8 Total DFT energy = -969.525347360583 One electron energy = -4405.838298627543 Coulomb energy = 2014.294858484419 Exchange-Corr. energy = -134.540986145692 Nuclear repulsion energy = 1556.559078928233 Numeric. integr. density = 150.000011193331 Total iterative time = 339.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000125 0.000142 -0.000637 2 C 0.257144 12.236696 -0.094139 -0.000021 0.000037 0.000051 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000008 -0.000005 4 C -0.392322 7.814902 -0.153234 -0.000027 -0.000024 -0.000000 5 C 2.221421 7.383301 0.157717 -0.000191 -0.000113 -0.000625 6 C 3.875455 9.430979 0.348372 0.000694 -0.000066 0.001456 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 17294.4 date: Fri Jul 27 17:42:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 17295.9 Time prior to 1st pass: 17295.9 Total DFT energy = -969.525348032758 One electron energy = -4405.885862438263 Coulomb energy = 2014.318639690437 Exchange-Corr. energy = -134.541252694490 Nuclear repulsion energy = 1556.583127409557 Numeric. integr. density = 150.000011491112 Total iterative time = 353.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000112 -0.000127 0.000612 2 C 0.257144 12.236696 -0.094139 0.000034 -0.000040 -0.000082 3 C -1.419619 10.230156 -0.281928 -0.000008 -0.000004 0.000026 4 C -0.392322 7.814902 -0.153234 0.000054 0.000027 -0.000070 5 C 2.221421 7.383301 0.157717 0.000172 0.000136 0.000632 6 C 3.875455 9.430979 0.328372 -0.000703 0.000042 -0.001385 7 H -0.458696 14.148626 -0.184679 0.000000 0.000000 0.000000 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 17755.6 date: Fri Jul 27 17:50:29 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 17757.2 Time prior to 1st pass: 17757.2 Total DFT energy = -969.525349988479 One electron energy = -4405.880139320239 Coulomb energy = 2014.316251922594 Exchange-Corr. energy = -134.541835257596 Nuclear repulsion energy = 1556.580372666762 Numeric. integr. density = 150.000011371677 Total iterative time = 340.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000070 0.000308 -0.000024 2 C 0.257144 12.236696 -0.094139 -0.000917 0.000913 -0.000086 3 C -1.419619 10.230156 -0.281928 0.000097 -0.000209 0.000020 4 C -0.392322 7.814902 -0.153234 -0.000009 -0.000033 -0.000046 5 C 2.221421 7.383301 0.157717 -0.000017 0.000003 0.000005 6 C 3.875455 9.430979 0.338372 -0.000058 -0.000013 0.000023 7 H -0.448696 14.148626 -0.184679 0.000950 -0.000975 0.000094 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 18205.3 date: Fri Jul 27 17:57:59 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 18207.0 Time prior to 1st pass: 18207.0 Total DFT energy = -969.525350108133 One electron energy = -4405.845228406060 Coulomb energy = 2014.297865835884 Exchange-Corr. energy = -134.540427656972 Nuclear repulsion energy = 1556.562440119015 Numeric. integr. density = 150.000011318114 Total iterative time = 335.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000058 -0.000298 -0.000001 2 C 0.257144 12.236696 -0.094139 0.000937 -0.000911 0.000056 3 C -1.419619 10.230156 -0.281928 -0.000108 0.000194 0.000001 4 C -0.392322 7.814902 -0.153234 0.000035 0.000036 -0.000025 5 C 2.221421 7.383301 0.157717 0.000004 0.000025 0.000005 6 C 3.875455 9.430979 0.338372 0.000052 -0.000010 0.000049 7 H -0.468696 14.148626 -0.184679 -0.000950 0.000975 -0.000076 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 18650.5 date: Fri Jul 27 18:05:24 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 18652.0 Time prior to 1st pass: 18652.0 Total DFT energy = -969.525338851779 One electron energy = -4405.807718024076 Coulomb energy = 2014.278108165785 Exchange-Corr. energy = -134.539251562178 Nuclear repulsion energy = 1556.543522568690 Numeric. integr. density = 150.000011300753 Total iterative time = 396.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000009 -0.000006 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000894 -0.002977 0.000098 3 C -1.419619 10.230156 -0.281928 0.000095 -0.000195 0.000023 4 C -0.392322 7.814902 -0.153234 -0.000025 -0.000015 -0.000040 5 C 2.221421 7.383301 0.157717 -0.000012 0.000016 0.000004 6 C 3.875455 9.430979 0.338372 0.000004 0.000005 0.000037 7 H -0.458696 14.158626 -0.184679 -0.000953 0.003168 -0.000113 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 19159.3 date: Fri Jul 27 18:13:53 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 19160.9 Time prior to 1st pass: 19160.9 Total DFT energy = -969.525338691939 One electron energy = -4405.917960895524 Coulomb energy = 2014.336169626799 Exchange-Corr. energy = -134.543030870753 Nuclear repulsion energy = 1556.599483447538 Numeric. integr. density = 150.000011392200 Total iterative time = 372.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000001 0.000012 -0.000012 2 C 0.257144 12.236696 -0.094139 -0.000921 0.003061 -0.000133 3 C -1.419619 10.230156 -0.281928 -0.000107 0.000181 -0.000002 4 C -0.392322 7.814902 -0.153234 0.000052 0.000019 -0.000031 5 C 2.221421 7.383301 0.157717 -0.000001 0.000012 0.000006 6 C 3.875455 9.430979 0.338372 -0.000010 -0.000028 0.000035 7 H -0.458696 14.138626 -0.184679 0.000999 -0.003244 0.000136 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 19635.2 date: Fri Jul 27 18:21:49 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 19636.8 Time prior to 1st pass: 19636.8 Total DFT energy = -969.525353410895 One electron energy = -4405.864943440879 Coulomb energy = 2014.308268364292 Exchange-Corr. energy = -134.541221665308 Nuclear repulsion energy = 1556.572543331000 Numeric. integr. density = 150.000011354750 Total iterative time = 317.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000016 0.000039 0.000012 2 C 0.257144 12.236696 -0.094139 -0.000061 0.000108 -0.000370 3 C -1.419619 10.230156 -0.281928 0.000002 -0.000029 0.000041 4 C -0.392322 7.814902 -0.153234 0.000003 -0.000003 0.000030 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 -0.000005 6 C 3.875455 9.430979 0.338372 -0.000017 -0.000011 0.000094 7 H -0.458696 14.148626 -0.174679 0.000085 -0.000115 0.000267 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 20062.6 date: Fri Jul 27 18:28:56 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 20066.1 Time prior to 1st pass: 20066.2 Total DFT energy = -969.525353592019 One electron energy = -4405.860335490746 Coulomb energy = 2014.305807269581 Exchange-Corr. energy = -134.541041778977 Nuclear repulsion energy = 1556.570216408124 Numeric. integr. density = 150.000011334028 Total iterative time = 276.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000004 -0.000031 -0.000036 2 C 0.257144 12.236696 -0.094139 0.000080 -0.000124 0.000342 3 C -1.419619 10.230156 -0.281928 -0.000013 0.000016 -0.000020 4 C -0.392322 7.814902 -0.153234 0.000024 0.000006 -0.000101 5 C 2.221421 7.383301 0.157717 -0.000006 0.000015 0.000015 6 C 3.875455 9.430979 0.338372 0.000010 -0.000013 -0.000022 7 H -0.458696 14.148626 -0.194679 -0.000085 0.000134 -0.000252 8 H -3.425387 10.545372 -0.517460 0.000000 0.000000 0.000000 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 20445.9 date: Fri Jul 27 18:35:20 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 20447.5 Time prior to 1st pass: 20447.5 Total DFT energy = -969.525337306898 One electron energy = -4405.915922652909 Coulomb energy = 2014.335144375324 Exchange-Corr. energy = -134.543137111922 Nuclear repulsion energy = 1556.598578082608 Numeric. integr. density = 150.000011402684 Total iterative time = 347.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000002 -0.000034 -0.000020 2 C 0.257144 12.236696 -0.094139 -0.000148 0.000055 -0.000036 3 C -1.419619 10.230156 -0.281928 -0.003297 0.000432 -0.000339 4 C -0.392322 7.814902 -0.153234 -0.000069 -0.000004 -0.000049 5 C 2.221421 7.383301 0.157717 0.000015 0.000023 0.000000 6 C 3.875455 9.430979 0.338372 0.000001 -0.000011 0.000038 7 H -0.458696 14.148626 -0.184679 0.000012 0.000000 0.000015 8 H -3.415387 10.545372 -0.517460 0.003496 -0.000480 0.000388 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 20898.6 date: Fri Jul 27 18:42:52 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 20900.2 Time prior to 1st pass: 20900.2 Total DFT energy = -969.525337822669 One electron energy = -4405.809769160089 Coulomb energy = 2014.279141114885 Exchange-Corr. energy = -134.539147693374 Nuclear repulsion energy = 1556.544437915909 Numeric. integr. density = 150.000011290840 Total iterative time = 398.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000042 -0.000004 2 C 0.257144 12.236696 -0.094139 0.000161 -0.000057 0.000006 3 C -1.419619 10.230156 -0.281928 0.003182 -0.000426 0.000344 4 C -0.392322 7.814902 -0.153234 0.000097 0.000007 -0.000021 5 C 2.221421 7.383301 0.157717 -0.000028 0.000005 0.000010 6 C 3.875455 9.430979 0.338372 -0.000007 -0.000013 0.000035 7 H -0.458696 14.148626 -0.184679 -0.000007 0.000004 0.000003 8 H -3.435387 10.545372 -0.517460 -0.003397 0.000458 -0.000367 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 21407.1 date: Fri Jul 27 18:51:21 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 21408.7 Time prior to 1st pass: 21408.7 Total DFT energy = -969.525351653899 One electron energy = -4405.841051428476 Coulomb energy = 2014.296125173663 Exchange-Corr. energy = -134.540810892367 Nuclear repulsion energy = 1556.560385493280 Numeric. integr. density = 150.000011356842 Total iterative time = 303.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000033 -0.000030 -0.000015 2 C 0.257144 12.236696 -0.094139 -0.000239 0.000091 -0.000044 3 C -1.419619 10.230156 -0.281928 0.000440 -0.000681 0.000064 4 C -0.392322 7.814902 -0.153234 0.000312 0.000014 -0.000000 5 C 2.221421 7.383301 0.157717 -0.000012 -0.000027 0.000004 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000025 0.000036 7 H -0.458696 14.148626 -0.184679 0.000009 0.000013 0.000009 8 H -3.425387 10.555372 -0.517460 -0.000472 0.000633 -0.000054 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 21819.5 date: Fri Jul 27 18:58:13 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 21821.5 Time prior to 1st pass: 21821.5 Total DFT energy = -969.525351581661 One electron energy = -4405.884305755681 Coulomb energy = 2014.317985559614 Exchange-Corr. energy = -134.541450355278 Nuclear repulsion energy = 1556.582418969684 Numeric. integr. density = 150.000011331651 Total iterative time = 286.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000022 0.000037 -0.000009 2 C 0.257144 12.236696 -0.094139 0.000252 -0.000093 0.000014 3 C -1.419619 10.230156 -0.281928 -0.000442 0.000663 -0.000042 4 C -0.392322 7.814902 -0.153234 -0.000288 -0.000010 -0.000071 5 C 2.221421 7.383301 0.157717 -0.000001 0.000055 0.000006 6 C 3.875455 9.430979 0.338372 -0.000002 0.000002 0.000036 7 H -0.458696 14.148626 -0.184679 -0.000004 -0.000008 0.000008 8 H -3.425387 10.535372 -0.517460 0.000464 -0.000634 0.000059 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 22215.5 date: Fri Jul 27 19:04:49 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 22217.1 Time prior to 1st pass: 22217.1 Total DFT energy = -969.525353400714 One electron energy = -4405.868927324626 Coulomb energy = 2014.310333204616 Exchange-Corr. energy = -134.541366159061 Nuclear repulsion energy = 1556.574606878356 Numeric. integr. density = 150.000011355459 Total iterative time = 260.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000014 0.000000 0.000061 2 C 0.257144 12.236696 -0.094139 -0.000014 0.000006 0.000010 3 C -1.419619 10.230156 -0.281928 -0.000341 0.000043 -0.000360 4 C -0.392322 7.814902 -0.153234 -0.000002 0.000002 -0.000003 5 C 2.221421 7.383301 0.157717 -0.000011 0.000017 0.000068 6 C 3.875455 9.430979 0.338372 -0.000001 -0.000011 0.000026 7 H -0.458696 14.148626 -0.184679 0.000009 0.000002 -0.000035 8 H -3.425387 10.545372 -0.507460 0.000371 -0.000056 0.000275 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 22585.3 date: Fri Jul 27 19:10:59 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 22587.0 Time prior to 1st pass: 22587.0 Total DFT energy = -969.525353454551 One electron energy = -4405.856353851992 Coulomb energy = 2014.303745383886 Exchange-Corr. energy = -134.540896189783 Nuclear repulsion energy = 1556.568151203339 Numeric. integr. density = 150.000011329936 Total iterative time = 295.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000003 0.000008 -0.000085 2 C 0.257144 12.236696 -0.094139 0.000026 -0.000008 -0.000040 3 C -1.419619 10.230156 -0.281928 0.000343 -0.000059 0.000385 4 C -0.392322 7.814902 -0.153234 0.000028 0.000003 -0.000067 5 C 2.221421 7.383301 0.157717 -0.000002 0.000012 -0.000058 6 C 3.875455 9.430979 0.338372 -0.000005 -0.000012 0.000046 7 H -0.458696 14.148626 -0.184679 -0.000004 0.000003 0.000053 8 H -3.425387 10.545372 -0.527460 -0.000384 0.000056 -0.000274 9 H 5.880786 9.120219 0.571438 0.000000 0.000000 0.000000 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 22990.9 date: Fri Jul 27 19:17:45 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 22992.5 Time prior to 1st pass: 22992.5 Total DFT energy = -969.525337585738 One electron energy = -4405.806202893118 Coulomb energy = 2014.277598533086 Exchange-Corr. energy = -134.539154576774 Nuclear repulsion energy = 1556.542421351068 Numeric. integr. density = 150.000011296378 Total iterative time = 377.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000072 0.000002 -0.000024 2 C 0.257144 12.236696 -0.094139 0.000023 0.000019 -0.000022 3 C -1.419619 10.230156 -0.281928 -0.000002 -0.000012 0.000012 4 C -0.392322 7.814902 -0.153234 0.000015 -0.000026 -0.000042 5 C 2.221421 7.383301 0.157717 -0.000168 0.000072 -0.000020 6 C 3.875455 9.430979 0.338372 -0.003244 0.000369 -0.000296 7 H -0.458696 14.148626 -0.184679 -0.000001 0.000002 0.000008 8 H -3.425387 10.545372 -0.517460 -0.000002 -0.000000 0.000004 9 H 5.890786 9.120219 0.571438 0.003442 -0.000430 0.000351 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 23481.0 date: Fri Jul 27 19:25:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 23482.9 Time prior to 1st pass: 23482.9 Total DFT energy = -969.525337106932 One electron energy = -4405.919495520111 Coulomb energy = 2014.336687827589 Exchange-Corr. energy = -134.543130323815 Nuclear repulsion energy = 1556.600600909405 Numeric. integr. density = 150.000011396518 Total iterative time = 371.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000059 0.000008 -0.000001 2 C 0.257144 12.236696 -0.094139 -0.000013 -0.000020 -0.000008 3 C -1.419619 10.230156 -0.281928 -0.000009 -0.000001 0.000009 4 C -0.392322 7.814902 -0.153234 0.000013 0.000029 -0.000028 5 C 2.221421 7.383301 0.157717 0.000155 -0.000044 0.000030 6 C 3.875455 9.430979 0.338372 0.003342 -0.000413 0.000384 7 H -0.458696 14.148626 -0.184679 0.000007 0.000004 0.000010 8 H -3.425387 10.545372 -0.517460 0.000000 -0.000001 0.000002 9 H 5.870786 9.120219 0.571438 -0.003539 0.000442 -0.000403 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 23960.9 date: Fri Jul 27 19:33:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 23962.4 Time prior to 1st pass: 23962.4 Total DFT energy = -969.525351713678 One electron energy = -4405.857420415728 Coulomb energy = 2014.304725884393 Exchange-Corr. energy = -134.541446520735 Nuclear repulsion energy = 1556.568789338393 Numeric. integr. density = 150.000011335590 Total iterative time = 330.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000288 0.000017 0.000022 2 C 0.257144 12.236696 -0.094139 0.000018 -0.000049 -0.000013 3 C -1.419619 10.230156 -0.281928 -0.000008 -0.000018 0.000010 4 C -0.392322 7.814902 -0.153234 -0.000008 -0.000033 -0.000037 5 C 2.221421 7.383301 0.157717 -0.000257 0.000109 -0.000024 6 C 3.875455 9.430979 0.338372 0.000386 -0.000663 0.000082 7 H -0.458696 14.148626 -0.184679 0.000016 0.000002 0.000010 8 H -3.425387 10.545372 -0.517460 -0.000001 0.000001 0.000003 9 H 5.880786 9.130219 0.571438 -0.000428 0.000607 -0.000070 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 24397.6 date: Fri Jul 27 19:41:11 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 24399.1 Time prior to 1st pass: 24399.1 Total DFT energy = -969.525351760716 One electron energy = -4405.867934260299 Coulomb energy = 2014.309386734344 Exchange-Corr. energy = -134.540813644088 Nuclear repulsion energy = 1556.574009409327 Numeric. integr. density = 150.000011349647 Total iterative time = 307.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000299 -0.000008 -0.000046 2 C 0.257144 12.236696 -0.094139 -0.000006 0.000048 -0.000017 3 C -1.419619 10.230156 -0.281928 -0.000003 0.000004 0.000011 4 C -0.392322 7.814902 -0.153234 0.000034 0.000036 -0.000033 5 C 2.221421 7.383301 0.157717 0.000245 -0.000081 0.000034 6 C 3.875455 9.430979 0.338372 -0.000402 0.000645 -0.000011 7 H -0.458696 14.148626 -0.184679 -0.000011 0.000004 0.000007 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000002 0.000003 9 H 5.880786 9.110219 0.571438 0.000443 -0.000619 0.000034 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 24816.8 date: Fri Jul 27 19:48:11 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 24818.4 Time prior to 1st pass: 24818.4 Total DFT energy = -969.525353524286 One electron energy = -4405.856160349089 Coulomb energy = 2014.303648388988 Exchange-Corr. energy = -134.540897792665 Nuclear repulsion energy = 1556.568056228480 Numeric. integr. density = 150.000011328014 Total iterative time = 297.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000018 0.000003 0.000020 2 C 0.257144 12.236696 -0.094139 -0.000001 0.000002 0.000063 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000007 -0.000000 4 C -0.392322 7.814902 -0.153234 0.000006 -0.000000 0.000028 5 C 2.221421 7.383301 0.157717 -0.000030 0.000019 0.000048 6 C 3.875455 9.430979 0.338372 -0.000349 0.000037 -0.000371 7 H -0.458696 14.148626 -0.184679 0.000002 0.000002 0.000011 8 H -3.425387 10.545372 -0.517460 0.000001 -0.000001 -0.000009 9 H 5.880786 9.120219 0.581438 0.000385 -0.000055 0.000276 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 25225.9 date: Fri Jul 27 19:55:00 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 25227.5 Time prior to 1st pass: 25227.5 Total DFT energy = -969.525353157027 One electron energy = -4405.869125937312 Coulomb energy = 2014.310433787595 Exchange-Corr. energy = -134.541362313818 Nuclear repulsion energy = 1556.574701306507 Numeric. integr. density = 150.000011356749 Total iterative time = 297.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000008 0.000004 -0.000044 2 C 0.257144 12.236696 -0.094139 0.000014 -0.000004 -0.000093 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000006 0.000021 4 C -0.392322 7.814902 -0.153234 0.000021 0.000004 -0.000099 5 C 2.221421 7.383301 0.157717 0.000017 0.000009 -0.000038 6 C 3.875455 9.430979 0.338372 0.000330 -0.000058 0.000438 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000007 8 H -3.425387 10.545372 -0.517460 -0.000002 -0.000001 0.000014 9 H 5.880786 9.120219 0.561438 -0.000368 0.000049 -0.000308 10 H 4.102278 13.462493 0.345730 0.000000 0.000000 0.000000 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 25634.4 date: Fri Jul 27 20:01:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 25636.0 Time prior to 1st pass: 25636.0 Total DFT energy = -969.525346488685 One electron energy = -4405.830206672154 Coulomb energy = 2014.289969964371 Exchange-Corr. energy = -134.539913407417 Nuclear repulsion energy = 1556.554803626515 Numeric. integr. density = 150.000011329211 Total iterative time = 315.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.001604 -0.001314 -0.000150 2 C 0.257144 12.236696 -0.094139 -0.000141 -0.000263 -0.000033 3 C -1.419619 10.230156 -0.281928 -0.000054 0.000015 -0.000002 4 C -0.392322 7.814902 -0.153234 0.000010 0.000014 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000009 0.000043 -0.000004 6 C 3.875455 9.430979 0.338372 0.000106 0.000098 0.000045 7 H -0.458696 14.148626 -0.184679 0.000013 0.000006 0.000014 8 H -3.425387 10.545372 -0.517460 -0.000009 -0.000013 0.000001 9 H 5.880786 9.120219 0.571438 0.000010 -0.000008 -0.000012 10 H 4.112278 13.462493 0.345730 0.001673 0.001417 0.000162 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 10 xyz: 1(-) wall time: 26057.7 date: Fri Jul 27 20:08:51 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 26059.2 Time prior to 1st pass: 26059.2 Total DFT energy = -969.525346315544 One electron energy = -4405.895256961780 Coulomb energy = 2014.324196887172 Exchange-Corr. energy = -134.542355769948 Nuclear repulsion energy = 1556.588069529011 Numeric. integr. density = 150.000011358000 Total iterative time = 300.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.001603 0.001353 0.000128 2 C 0.257144 12.236696 -0.094139 0.000156 0.000263 0.000004 3 C -1.419619 10.230156 -0.281928 0.000044 -0.000028 0.000023 4 C -0.392322 7.814902 -0.153234 0.000017 -0.000011 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000004 -0.000014 0.000014 6 C 3.875455 9.430979 0.338372 -0.000114 -0.000123 0.000027 7 H -0.458696 14.148626 -0.184679 -0.000008 -0.000001 0.000004 8 H -3.425387 10.545372 -0.517460 0.000007 0.000011 0.000004 9 H 5.880786 9.120219 0.571438 -0.000005 0.000004 -0.000025 10 H 4.092278 13.462493 0.345730 -0.001687 -0.001446 -0.000156 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 10 xyz: 2(+) wall time: 26464.0 date: Fri Jul 27 20:15:38 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 26465.8 Time prior to 1st pass: 26465.8 Total DFT energy = -969.525342531730 One electron energy = -4405.815004916300 Coulomb energy = 2014.281899442715 Exchange-Corr. energy = -134.539534332163 Nuclear repulsion energy = 1556.547297274019 Numeric. integr. density = 150.000011305482 Total iterative time = 303.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.001314 -0.002304 -0.000155 2 C 0.257144 12.236696 -0.094139 0.000053 0.000068 -0.000010 3 C -1.419619 10.230156 -0.281928 0.000009 0.000005 0.000012 4 C -0.392322 7.814902 -0.153234 0.000021 -0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 0.000032 -0.000018 0.000010 6 C 3.875455 9.430979 0.338372 -0.000198 -0.000208 0.000014 7 H -0.458696 14.148626 -0.184679 -0.000002 0.000011 0.000008 8 H -3.425387 10.545372 -0.517460 0.000003 0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000005 0.000009 -0.000018 10 H 4.102278 13.472493 0.345730 0.001407 0.002449 0.000158 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 10 xyz: 2(-) wall time: 26877.6 date: Fri Jul 27 20:22:31 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 26879.1 Time prior to 1st pass: 26879.1 Total DFT energy = -969.525342391077 One electron energy = -4405.910577594189 Coulomb energy = 2014.332329135960 Exchange-Corr. energy = -134.542741707924 Nuclear repulsion energy = 1556.595647775076 Numeric. integr. density = 150.000011385256 Total iterative time = 304.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.001351 0.002357 0.000136 2 C 0.257144 12.236696 -0.094139 -0.000041 -0.000071 -0.000020 3 C -1.419619 10.230156 -0.281928 -0.000020 -0.000018 0.000009 4 C -0.392322 7.814902 -0.153234 0.000006 0.000005 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000045 0.000048 -0.000000 6 C 3.875455 9.430979 0.338372 0.000194 0.000184 0.000058 7 H -0.458696 14.148626 -0.184679 0.000007 -0.000006 0.000010 8 H -3.425387 10.545372 -0.517460 -0.000004 -0.000003 0.000002 9 H 5.880786 9.120219 0.571438 -0.000001 -0.000014 -0.000018 10 H 4.102278 13.452493 0.345730 -0.001457 -0.002489 -0.000154 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 10 xyz: 3(+) wall time: 27295.0 date: Fri Jul 27 20:29:29 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 27296.8 Time prior to 1st pass: 27296.8 Total DFT energy = -969.525353404278 One electron energy = -4405.859059948976 Coulomb energy = 2014.305128049008 Exchange-Corr. energy = -134.540996625530 Nuclear repulsion energy = 1556.569575121221 Numeric. integr. density = 150.000011340551 Total iterative time = 246.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000149 -0.000148 -0.000378 2 C 0.257144 12.236696 -0.094139 -0.000013 -0.000032 0.000004 3 C -1.419619 10.230156 -0.281928 -0.000018 -0.000005 0.000066 4 C -0.392322 7.814902 -0.153234 0.000014 0.000003 -0.000043 5 C 2.221421 7.383301 0.157717 -0.000016 0.000018 0.000079 6 C 3.875455 9.430979 0.338372 0.000007 0.000003 0.000067 7 H -0.458696 14.148626 -0.184679 0.000008 0.000003 -0.000026 8 H -3.425387 10.545372 -0.517460 -0.000002 -0.000002 0.000006 9 H 5.880786 9.120219 0.571438 0.000009 -0.000003 -0.000064 10 H 4.102278 13.462493 0.355730 0.000162 0.000163 0.000276 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 10 xyz: 3(-) wall time: 27649.9 date: Fri Jul 27 20:35:24 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 27651.5 Time prior to 1st pass: 27651.5 Total DFT energy = -969.525353491172 One electron energy = -4405.866219541722 Coulomb energy = 2014.308947347971 Exchange-Corr. energy = -134.541266509178 Nuclear repulsion energy = 1556.573185211756 Numeric. integr. density = 150.000011344873 Total iterative time = 243.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000129 0.000143 0.000351 2 C 0.257144 12.236696 -0.094139 0.000026 0.000030 -0.000034 3 C -1.419619 10.230156 -0.281928 0.000007 -0.000009 -0.000045 4 C -0.392322 7.814902 -0.153234 0.000013 0.000001 -0.000028 5 C 2.221421 7.383301 0.157717 0.000003 0.000010 -0.000069 6 C 3.875455 9.430979 0.338372 -0.000013 -0.000026 0.000005 7 H -0.458696 14.148626 -0.184679 -0.000003 0.000002 0.000044 8 H -3.425387 10.545372 -0.517460 0.000000 0.000001 -0.000001 9 H 5.880786 9.120219 0.571438 -0.000004 -0.000001 0.000028 10 H 4.102278 13.462493 0.335730 -0.000155 -0.000148 -0.000264 11 N -1.440301 5.432741 -0.270648 0.000000 0.000000 0.000000 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 11 xyz: 1(+) wall time: 28003.7 date: Fri Jul 27 20:41:18 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 28005.3 Time prior to 1st pass: 28005.3 Total DFT energy = -969.525309150844 One electron energy = -4406.109843914119 Coulomb energy = 2014.431155044398 Exchange-Corr. energy = -134.542262302036 Nuclear repulsion energy = 1556.695642020913 Numeric. integr. density = 150.000011327928 Total iterative time = 362.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000071 0.000057 -0.000019 2 C 0.257144 12.236696 -0.094139 0.000065 0.000068 -0.000015 3 C -1.419619 10.230156 -0.281928 0.000192 0.000004 0.000034 4 C -0.392322 7.814902 -0.153234 -0.001561 -0.000564 -0.000146 5 C 2.221421 7.383301 0.157717 -0.000560 -0.000070 -0.000074 6 C 3.875455 9.430979 0.338372 -0.000071 -0.000065 0.000025 7 H -0.458696 14.148626 -0.184679 0.000014 0.000013 0.000009 8 H -3.425387 10.545372 -0.517460 0.000011 -0.000014 0.000007 9 H 5.880786 9.120219 0.571438 -0.000005 -0.000016 -0.000019 10 H 4.102278 13.462493 0.345730 0.000000 -0.000000 0.000005 11 N -1.430301 5.432741 -0.270648 0.009107 0.000835 0.000774 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 11 xyz: 1(-) wall time: 28478.8 date: Fri Jul 27 20:49:13 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 28480.3 Time prior to 1st pass: 28480.3 Total DFT energy = -969.525308784807 One electron energy = -4405.615952180163 Coulomb energy = 2014.183155142691 Exchange-Corr. energy = -134.540036910767 Nuclear repulsion energy = 1556.447525163431 Numeric. integr. density = 150.000011368402 Total iterative time = 410.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000059 -0.000051 -0.000006 2 C 0.257144 12.236696 -0.094139 -0.000052 -0.000069 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000203 -0.000018 -0.000013 4 C -0.392322 7.814902 -0.153234 0.001588 0.000555 0.000074 5 C 2.221421 7.383301 0.157717 0.000542 0.000095 0.000083 6 C 3.875455 9.430979 0.338372 0.000064 0.000041 0.000047 7 H -0.458696 14.148626 -0.184679 -0.000008 -0.000008 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000013 0.000012 -0.000002 9 H 5.880786 9.120219 0.571438 0.000010 0.000012 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000002 0.000005 0.000004 11 N -1.450301 5.432741 -0.270648 -0.009225 -0.000900 -0.000724 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 11 xyz: 2(+) wall time: 29002.2 date: Fri Jul 27 20:57:56 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 29004.1 Time prior to 1st pass: 29004.1 Total DFT energy = -969.525324368829 One electron energy = -4405.834947698767 Coulomb energy = 2014.292035350153 Exchange-Corr. energy = -134.541310244021 Nuclear repulsion energy = 1556.558898223805 Numeric. integr. density = 150.000011319731 Total iterative time = 296.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000087 -0.000027 -0.000022 2 C 0.257144 12.236696 -0.094139 0.000109 0.000060 -0.000003 3 C -1.419619 10.230156 -0.281928 -0.000202 -0.000429 -0.000015 4 C -0.392322 7.814902 -0.153234 -0.000647 -0.002524 -0.000121 5 C 2.221421 7.383301 0.157717 -0.000491 -0.000112 -0.000047 6 C 3.875455 9.430979 0.338372 0.000021 -0.000013 0.000041 7 H -0.458696 14.148626 -0.184679 -0.000006 -0.000007 0.000008 8 H -3.425387 10.545372 -0.517460 -0.000002 0.000029 0.000002 9 H 5.880786 9.120219 0.571438 0.000003 -0.000003 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000002 0.000005 0.000004 11 N -1.440301 5.442741 -0.270648 0.000904 0.006071 0.000048 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 11 xyz: 2(-) wall time: 29418.6 date: Fri Jul 27 21:04:52 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 29420.0 Time prior to 1st pass: 29420.0 Total DFT energy = -969.525324893516 One electron energy = -4405.891529367665 Coulomb energy = 2014.322657391806 Exchange-Corr. energy = -134.540983441559 Nuclear repulsion energy = 1556.584530523903 Numeric. integr. density = 150.000011366199 Total iterative time = 301.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000074 0.000033 -0.000003 2 C 0.257144 12.236696 -0.094139 -0.000096 -0.000062 -0.000027 3 C -1.419619 10.230156 -0.281928 0.000190 0.000409 0.000036 4 C -0.392322 7.814902 -0.153234 0.000634 0.002438 0.000046 5 C 2.221421 7.383301 0.157717 0.000473 0.000144 0.000056 6 C 3.875455 9.430979 0.338372 -0.000027 -0.000012 0.000031 7 H -0.458696 14.148626 -0.184679 0.000012 0.000012 0.000009 8 H -3.425387 10.545372 -0.517460 0.000002 -0.000032 0.000004 9 H 5.880786 9.120219 0.571438 0.000002 -0.000001 -0.000018 10 H 4.102278 13.462493 0.345730 0.000000 -0.000001 0.000005 11 N -1.440301 5.422741 -0.270648 -0.000832 -0.005993 0.000018 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 11 xyz: 3(+) wall time: 29837.2 date: Fri Jul 27 21:11:51 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 29838.7 Time prior to 1st pass: 29838.7 Total DFT energy = -969.525350766209 One electron energy = -4405.893930919359 Coulomb energy = 2014.322751083853 Exchange-Corr. energy = -134.541361505178 Nuclear repulsion energy = 1556.587190574475 Numeric. integr. density = 150.000011486435 Total iterative time = 347.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000014 0.000012 -0.000026 2 C 0.257144 12.236696 -0.094139 0.000011 0.000008 0.000042 3 C -1.419619 10.230156 -0.281928 0.000019 -0.000010 0.000003 4 C -0.392322 7.814902 -0.153234 -0.000087 -0.000041 -0.000532 5 C 2.221421 7.383301 0.157717 -0.000082 0.000021 0.000095 6 C 3.875455 9.430979 0.338372 -0.000013 -0.000022 0.000061 7 H -0.458696 14.148626 -0.184679 0.000003 0.000004 0.000021 8 H -3.425387 10.545372 -0.517460 0.000004 -0.000002 -0.000027 9 H 5.880786 9.120219 0.571438 0.000001 -0.000004 -0.000021 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000003 11 N -1.440301 5.432741 -0.260648 0.000745 0.000018 0.000778 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 11 xyz: 3(-) wall time: 30301.5 date: Fri Jul 27 21:19:35 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 30303.1 Time prior to 1st pass: 30303.1 Total DFT energy = -969.525351329273 One electron energy = -4405.829848136578 Coulomb energy = 2014.290585833759 Exchange-Corr. energy = -134.540881069062 Nuclear repulsion energy = 1556.554792042609 Numeric. integr. density = 150.000011207423 Total iterative time = 357.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000004 -0.000006 0.000002 2 C 0.257144 12.236696 -0.094139 0.000001 -0.000011 -0.000072 3 C -1.419619 10.230156 -0.281928 -0.000030 -0.000002 0.000017 4 C -0.392322 7.814902 -0.153234 0.000115 0.000047 0.000462 5 C 2.221421 7.383301 0.157717 0.000070 0.000003 -0.000084 6 C 3.875455 9.430979 0.338372 0.000006 -0.000000 0.000012 7 H -0.458696 14.148626 -0.184679 0.000003 0.000001 -0.000003 8 H -3.425387 10.545372 -0.517460 -0.000005 0.000001 0.000032 9 H 5.880786 9.120219 0.571438 0.000003 -0.000001 -0.000016 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000007 11 N -1.440301 5.432741 -0.280648 -0.000750 -0.000012 -0.000722 12 C 0.502343 3.710568 -0.021173 0.000000 0.000000 0.000000 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 12 xyz: 1(+) wall time: 30775.1 date: Fri Jul 27 21:27:29 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 30776.7 Time prior to 1st pass: 30776.7 Total DFT energy = -969.525322569005 One electron energy = -4405.873027754984 Coulomb energy = 2014.313358119060 Exchange-Corr. energy = -134.541878049214 Nuclear repulsion energy = 1556.576225116132 Numeric. integr. density = 150.000011183441 Total iterative time = 362.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000056 -0.000116 -0.000005 2 C 0.257144 12.236696 -0.094139 -0.000080 0.000020 -0.000026 3 C -1.419619 10.230156 -0.281928 -0.000058 -0.000042 0.000001 4 C -0.392322 7.814902 -0.153234 0.000158 0.000403 -0.000039 5 C 2.221421 7.383301 0.157717 -0.000144 -0.000751 -0.000021 6 C 3.875455 9.430979 0.338372 0.000051 0.000201 0.000036 7 H -0.458696 14.148626 -0.184679 -0.000003 -0.000005 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000007 0.000012 0.000002 9 H 5.880786 9.120219 0.571438 -0.000001 -0.000006 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000000 0.000006 0.000005 11 N -1.440301 5.432741 -0.270648 -0.001862 0.000658 -0.000105 12 C 0.512343 3.710568 -0.021173 0.006440 0.000875 0.000597 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 12 xyz: 1(-) wall time: 31253.5 date: Fri Jul 27 21:35:27 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 31255.0 Time prior to 1st pass: 31255.0 Total DFT energy = -969.525322980387 One electron energy = -4405.852772976334 Coulomb energy = 2014.300995807363 Exchange-Corr. energy = -134.540429613340 Nuclear repulsion energy = 1556.566883801924 Numeric. integr. density = 150.000011485450 Total iterative time = 388.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000067 0.000123 -0.000020 2 C 0.257144 12.236696 -0.094139 0.000093 -0.000022 -0.000004 3 C -1.419619 10.230156 -0.281928 0.000046 0.000028 0.000020 4 C -0.392322 7.814902 -0.153234 -0.000131 -0.000398 -0.000031 5 C 2.221421 7.383301 0.157717 0.000129 0.000777 0.000030 6 C 3.875455 9.430979 0.338372 -0.000057 -0.000225 0.000036 7 H -0.458696 14.148626 -0.184679 0.000008 0.000011 0.000009 8 H -3.425387 10.545372 -0.517460 0.000006 -0.000013 0.000003 9 H 5.880786 9.120219 0.571438 0.000006 0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 -0.000002 0.000004 11 N -1.440301 5.432741 -0.270648 0.001887 -0.000701 0.000167 12 C 0.492343 3.710568 -0.021173 -0.006369 -0.000686 -0.000619 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 12 xyz: 2(+) wall time: 31765.7 date: Fri Jul 27 21:43:59 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 31767.6 Time prior to 1st pass: 31767.6 Total DFT energy = -969.525316504597 One electron energy = -4405.910072559003 Coulomb energy = 2014.332066386957 Exchange-Corr. energy = -134.542587817829 Nuclear repulsion energy = 1556.595277485278 Numeric. integr. density = 150.000011603249 Total iterative time = 352.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000054 -0.000037 -0.000005 2 C 0.257144 12.236696 -0.094139 -0.000043 -0.000044 -0.000021 3 C -1.419619 10.230156 -0.281928 -0.000056 0.000049 0.000006 4 C -0.392322 7.814902 -0.153234 0.000025 -0.000890 -0.000025 5 C 2.221421 7.383301 0.157717 -0.000350 -0.000863 -0.000028 6 C 3.875455 9.430979 0.338372 0.000071 0.000016 0.000044 7 H -0.458696 14.148626 -0.184679 0.000001 0.000002 0.000008 8 H -3.425387 10.545372 -0.517460 0.000004 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000001 -0.000000 -0.000019 10 H 4.102278 13.462493 0.345730 0.000001 -0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 0.000713 -0.001832 0.000117 12 C 0.502343 3.720568 -0.021173 0.000778 0.007646 0.000012 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 12 xyz: 2(-) wall time: 32241.0 date: Fri Jul 27 21:51:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 32242.7 Time prior to 1st pass: 32242.7 Total DFT energy = -969.525316859183 One electron energy = -4405.816605950961 Coulomb energy = 2014.282739137066 Exchange-Corr. energy = -134.539716092948 Nuclear repulsion energy = 1556.548266047660 Numeric. integr. density = 150.000011065621 Total iterative time = 415.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000065 0.000045 -0.000020 2 C 0.257144 12.236696 -0.094139 0.000056 0.000043 -0.000009 3 C -1.419619 10.230156 -0.281928 0.000044 -0.000063 0.000015 4 C -0.392322 7.814902 -0.153234 0.000005 0.000890 -0.000046 5 C 2.221421 7.383301 0.157717 0.000333 0.000886 0.000038 6 C 3.875455 9.430979 0.338372 -0.000079 -0.000043 0.000028 7 H -0.458696 14.148626 -0.184679 0.000005 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000006 -0.000000 0.000002 9 H 5.880786 9.120219 0.571438 0.000003 -0.000005 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000003 0.000007 0.000004 11 N -1.440301 5.432741 -0.270648 -0.000698 0.001804 -0.000057 12 C 0.502343 3.700568 -0.021173 -0.000779 -0.007609 -0.000042 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 12 xyz: 3(+) wall time: 32772.7 date: Fri Jul 27 22:00:47 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 32774.4 Time prior to 1st pass: 32774.4 Total DFT energy = -969.525346169940 One electron energy = -4405.863877435472 Coulomb energy = 2014.307753836841 Exchange-Corr. energy = -134.541198953241 Nuclear repulsion energy = 1556.571976381932 Numeric. integr. density = 150.000011337677 Total iterative time = 281.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000001 -0.000011 -0.000006 2 C 0.257144 12.236696 -0.094139 -0.000006 0.000001 -0.000007 3 C -1.419619 10.230156 -0.281928 -0.000014 -0.000009 0.000030 4 C -0.392322 7.814902 -0.153234 0.000018 0.000049 0.000072 5 C 2.221421 7.383301 0.157717 -0.000027 -0.000073 0.000085 6 C 3.875455 9.430979 0.338372 -0.000003 0.000015 0.000087 7 H -0.458696 14.148626 -0.184679 0.000002 0.000002 0.000006 8 H -3.425387 10.545372 -0.517460 -0.000001 0.000001 -0.000002 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000023 10 H 4.102278 13.462493 0.345730 0.000000 0.000003 -0.000002 11 N -1.440301 5.432741 -0.270648 -0.000177 0.000115 -0.000565 12 C 0.502343 3.710568 -0.011173 0.000616 0.000063 0.001737 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 12 xyz: 3(-) wall time: 33174.1 date: Fri Jul 27 22:07:28 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 33175.8 Time prior to 1st pass: 33175.8 Total DFT energy = -969.525345918462 One electron energy = -4405.859823053461 Coulomb energy = 2014.305567588704 Exchange-Corr. energy = -134.541040166910 Nuclear repulsion energy = 1556.569949713204 Numeric. integr. density = 150.000011348416 Total iterative time = 261.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000013 0.000018 -0.000018 2 C 0.257144 12.236696 -0.094139 0.000020 -0.000003 -0.000023 3 C -1.419619 10.230156 -0.281928 0.000003 -0.000006 -0.000009 4 C -0.392322 7.814902 -0.153234 0.000012 -0.000043 -0.000142 5 C 2.221421 7.383301 0.157717 0.000013 0.000104 -0.000075 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000038 -0.000014 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000012 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000002 0.000008 9 H 5.880786 9.120219 0.571438 0.000001 -0.000001 -0.000014 10 H 4.102278 13.462493 0.345730 -0.000002 0.000001 0.000012 11 N -1.440301 5.432741 -0.270648 0.000150 -0.000114 0.000618 12 C 0.502343 3.710568 -0.031173 -0.000601 0.000010 -0.001766 13 N 2.703159 4.824009 0.232455 0.000000 0.000000 0.000000 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 13 xyz: 1(+) wall time: 33549.3 date: Fri Jul 27 22:13:43 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 33550.8 Time prior to 1st pass: 33550.8 Total DFT energy = -969.525327112903 One electron energy = -4405.569564721525 Coulomb energy = 2014.157533433428 Exchange-Corr. energy = -134.537441634747 Nuclear repulsion energy = 1556.424145809941 Numeric. integr. density = 150.000011353058 Total iterative time = 344.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000055 0.000011 -0.000025 2 C 0.257144 12.236696 -0.094139 0.000027 -0.000028 -0.000011 3 C -1.419619 10.230156 -0.281928 -0.000061 -0.000001 0.000000 4 C -0.392322 7.814902 -0.153234 -0.000207 0.000161 -0.000079 5 C 2.221421 7.383301 0.157717 -0.001109 0.000321 -0.000045 6 C 3.875455 9.430979 0.338372 0.000145 -0.000295 0.000058 7 H -0.458696 14.148626 -0.184679 0.000006 0.000006 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000003 0.000015 0.000002 9 H 5.880786 9.120219 0.571438 0.000018 0.000018 -0.000012 10 H 4.102278 13.462493 0.345730 0.000004 -0.000012 0.000004 11 N -1.440301 5.432741 -0.270648 -0.000994 0.000239 -0.000119 12 C 0.502343 3.710568 -0.021173 -0.003256 -0.000844 -0.000305 13 N 2.713159 4.824009 0.232455 0.005516 0.000516 0.000534 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 13 xyz: 1(-) wall time: 34014.5 date: Fri Jul 27 22:21:28 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 34016.0 Time prior to 1st pass: 34016.0 Total DFT energy = -969.525326721569 One electron energy = -4406.156280183299 Coulomb energy = 2014.456864060578 Exchange-Corr. energy = -134.544850052467 Nuclear repulsion energy = 1556.718939453620 Numeric. integr. density = 150.000011341454 Total iterative time = 294.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000044 -0.000004 0.000001 2 C 0.257144 12.236696 -0.094139 -0.000014 0.000026 -0.000019 3 C -1.419619 10.230156 -0.281928 0.000050 -0.000012 0.000021 4 C -0.392322 7.814902 -0.153234 0.000233 -0.000157 0.000008 5 C 2.221421 7.383301 0.157717 0.001091 -0.000290 0.000055 6 C 3.875455 9.430979 0.338372 -0.000151 0.000271 0.000014 7 H -0.458696 14.148626 -0.184679 -0.000000 -0.000001 0.000008 8 H -3.425387 10.545372 -0.517460 0.000001 -0.000017 0.000003 9 H 5.880786 9.120219 0.571438 -0.000014 -0.000023 -0.000024 10 H 4.102278 13.462493 0.345730 -0.000006 0.000016 0.000005 11 N -1.440301 5.432741 -0.270648 0.000990 -0.000241 0.000177 12 C 0.502343 3.710568 -0.021173 0.003377 0.000982 0.000290 13 N 2.693159 4.824009 0.232455 -0.005638 -0.000622 -0.000549 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 13 xyz: 2(+) wall time: 34431.2 date: Fri Jul 27 22:28:25 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 34437.0 Time prior to 1st pass: 34437.0 Total DFT energy = -969.525330012297 One electron energy = -4405.904733689154 Coulomb energy = 2014.327080368892 Exchange-Corr. energy = -134.542208920514 Nuclear repulsion energy = 1556.594532228479 Numeric. integr. density = 150.000011337956 Total iterative time = 292.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000172 0.000161 -0.000032 2 C 0.257144 12.236696 -0.094139 0.000153 0.000002 0.000002 3 C -1.419619 10.230156 -0.281928 0.000033 -0.000053 0.000015 4 C -0.392322 7.814902 -0.153234 0.000552 -0.000302 0.000034 5 C 2.221421 7.383301 0.157717 0.000708 -0.002370 0.000106 6 C 3.875455 9.430979 0.338372 -0.000065 -0.000560 0.000031 7 H -0.458696 14.148626 -0.184679 0.000006 0.000004 0.000010 8 H -3.425387 10.545372 -0.517460 0.000004 -0.000017 0.000003 9 H 5.880786 9.120219 0.571438 0.000007 0.000017 -0.000017 10 H 4.102278 13.462493 0.345730 0.000001 -0.000006 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000190 -0.000009 -0.000004 12 C 0.502343 3.710568 -0.021173 -0.001196 -0.001455 -0.000145 13 N 2.703159 4.834009 0.232455 0.000541 0.004993 0.000026 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 13 xyz: 2(-) wall time: 34844.4 date: Fri Jul 27 22:35:18 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 34846.0 Time prior to 1st pass: 34846.0 Total DFT energy = -969.525329987229 One electron energy = -4405.821829431929 Coulomb energy = 2014.287678444117 Exchange-Corr. energy = -134.540097192458 Nuclear repulsion energy = 1556.548918193041 Numeric. integr. density = 150.000011347066 Total iterative time = 319.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000159 -0.000152 0.000008 2 C 0.257144 12.236696 -0.094139 -0.000138 -0.000006 -0.000031 3 C -1.419619 10.230156 -0.281928 -0.000043 0.000039 0.000006 4 C -0.392322 7.814902 -0.153234 -0.000518 0.000303 -0.000104 5 C 2.221421 7.383301 0.157717 -0.000700 0.002295 -0.000092 6 C 3.875455 9.430979 0.338372 0.000055 0.000524 0.000041 7 H -0.458696 14.148626 -0.184679 -0.000001 0.000002 0.000008 8 H -3.425387 10.545372 -0.517460 -0.000005 0.000016 0.000002 9 H 5.880786 9.120219 0.571438 -0.000003 -0.000021 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000003 0.000010 0.000004 11 N -1.440301 5.432741 -0.270648 0.000165 0.000008 0.000058 12 C 0.502343 3.710568 -0.021173 0.001243 0.001540 0.000119 13 N 2.703159 4.814009 0.232455 -0.000597 -0.004927 -0.000031 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 13 xyz: 3(+) wall time: 35285.2 date: Fri Jul 27 22:42:39 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 35286.8 Time prior to 1st pass: 35286.8 Total DFT energy = -969.525349528311 One electron energy = -4405.829032511139 Coulomb energy = 2014.289935872685 Exchange-Corr. energy = -134.540679116150 Nuclear repulsion energy = 1556.554426226294 Numeric. integr. density = 150.000011368008 Total iterative time = 244.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000017 0.000004 0.000046 2 C 0.257144 12.236696 -0.094139 0.000010 -0.000004 -0.000030 3 C -1.419619 10.230156 -0.281928 -0.000016 -0.000005 0.000041 4 C -0.392322 7.814902 -0.153234 -0.000032 0.000025 0.000116 5 C 2.221421 7.383301 0.157717 -0.000064 0.000073 -0.000681 6 C 3.875455 9.430979 0.338372 0.000017 -0.000042 0.000016 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000007 8 H -3.425387 10.545372 -0.517460 -0.000001 0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000008 -0.000000 -0.000053 10 H 4.102278 13.462493 0.345730 -0.000002 0.000001 0.000015 11 N -1.440301 5.432741 -0.270648 -0.000153 0.000022 0.000234 12 C 0.502343 3.710568 -0.021173 -0.000285 -0.000060 -0.000842 13 N 2.703159 4.824009 0.242455 0.000546 0.000009 0.001054 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 13 xyz: 3(-) wall time: 35649.1 date: Fri Jul 27 22:48:43 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 35650.6 Time prior to 1st pass: 35650.7 Total DFT energy = -969.525349566562 One electron energy = -4405.894830824341 Coulomb energy = 2014.323432061455 Exchange-Corr. energy = -134.541567444853 Nuclear repulsion energy = 1556.587616641176 Numeric. integr. density = 150.000011322082 Total iterative time = 253.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000006 0.000003 -0.000071 2 C 0.257144 12.236696 -0.094139 0.000003 0.000003 0.000000 3 C -1.419619 10.230156 -0.281928 0.000005 -0.000008 -0.000020 4 C -0.392322 7.814902 -0.153234 0.000057 -0.000021 -0.000187 5 C 2.221421 7.383301 0.157717 0.000047 -0.000040 0.000690 6 C 3.875455 9.430979 0.338372 -0.000022 0.000019 0.000057 7 H -0.458696 14.148626 -0.184679 0.000002 0.000002 0.000010 8 H -3.425387 10.545372 -0.517460 0.000000 -0.000003 0.000002 9 H 5.880786 9.120219 0.571438 -0.000003 -0.000004 0.000016 10 H 4.102278 13.462493 0.345730 -0.000000 0.000004 -0.000006 11 N -1.440301 5.432741 -0.270648 0.000132 -0.000021 -0.000180 12 C 0.502343 3.710568 -0.021173 0.000295 0.000133 0.000810 13 N 2.703159 4.824009 0.222455 -0.000535 -0.000050 -0.001047 14 H -3.288953 5.030740 -0.395342 0.000000 0.000000 0.000000 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 14 xyz: 1(+) wall time: 36021.1 date: Fri Jul 27 22:54:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 36022.6 Time prior to 1st pass: 36022.6 Total DFT energy = -969.525331631023 One electron energy = -4405.925629083711 Coulomb energy = 2014.337735700972 Exchange-Corr. energy = -134.543437324831 Nuclear repulsion energy = 1556.605999076547 Numeric. integr. density = 150.000011310137 Total iterative time = 262.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000002 0.000002 -0.000011 2 C 0.257144 12.236696 -0.094139 -0.000003 -0.000003 -0.000016 3 C -1.419619 10.230156 -0.281928 0.000006 0.000000 0.000013 4 C -0.392322 7.814902 -0.153234 -0.000010 0.000004 -0.000032 5 C 2.221421 7.383301 0.157717 -0.000006 0.000016 0.000004 6 C 3.875455 9.430979 0.338372 -0.000006 -0.000007 0.000035 7 H -0.458696 14.148626 -0.184679 0.000003 0.000004 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000004 -0.000002 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000003 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.004506 -0.000823 -0.000287 12 C 0.502343 3.710568 -0.021173 -0.000114 -0.000059 -0.000013 13 N 2.703159 4.824009 0.232455 -0.000013 0.000004 -0.000008 14 H -3.278953 5.030740 -0.395342 0.004645 0.000905 0.000313 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 14 xyz: 1(-) wall time: 36405.6 date: Fri Jul 27 23:01:19 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 36407.2 Time prior to 1st pass: 36407.2 Total DFT energy = -969.525332290499 One electron energy = -4405.800164304118 Coulomb energy = 2014.276612981798 Exchange-Corr. energy = -134.538853508023 Nuclear repulsion energy = 1556.537072539844 Numeric. integr. density = 150.000011371665 Total iterative time = 255.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000013 0.000006 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000016 0.000002 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000017 -0.000014 0.000008 4 C -0.392322 7.814902 -0.153234 0.000039 0.000000 -0.000038 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000006 6 C 3.875455 9.430979 0.338372 -0.000000 -0.000017 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000001 0.000009 8 H -3.425387 10.545372 -0.517460 0.000003 0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000001 -0.000001 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 0.004333 0.000785 0.000328 12 C 0.502343 3.710568 -0.021173 0.000133 0.000132 -0.000016 13 N 2.703159 4.824009 0.232455 0.000013 -0.000041 0.000010 14 H -3.298953 5.030740 -0.395342 -0.004491 -0.000866 -0.000314 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 14 xyz: 2(+) wall time: 36777.4 date: Fri Jul 27 23:07:31 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 36778.9 Time prior to 1st pass: 36778.9 Total DFT energy = -969.525351039955 One electron energy = -4405.863617262800 Coulomb energy = 2014.308036697474 Exchange-Corr. energy = -134.541607674291 Nuclear repulsion energy = 1556.571837199662 Numeric. integr. density = 150.000011623001 Total iterative time = 257.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000001 0.000002 -0.000011 2 C 0.257144 12.236696 -0.094139 0.000003 -0.000004 -0.000016 3 C -1.419619 10.230156 -0.281928 0.000000 0.000009 0.000011 4 C -0.392322 7.814902 -0.153234 -0.000272 0.000060 -0.000055 5 C 2.221421 7.383301 0.157717 -0.000031 -0.000063 0.000002 6 C 3.875455 9.430979 0.338372 -0.000016 0.000003 0.000034 7 H -0.458696 14.148626 -0.184679 0.000003 0.000005 0.000009 8 H -3.425387 10.545372 -0.517460 0.000007 -0.000007 0.000004 9 H 5.880786 9.120219 0.571438 -0.000001 -0.000007 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000801 -0.000897 -0.000016 12 C 0.502343 3.710568 -0.021173 0.000157 0.000216 -0.000012 13 N 2.703159 4.824009 0.232455 0.000081 -0.000046 0.000015 14 H -3.288953 5.040740 -0.395342 0.000885 0.000769 0.000051 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 14 xyz: 2(-) wall time: 37158.9 date: Fri Jul 27 23:13:53 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 37160.4 Time prior to 1st pass: 37160.4 Total DFT energy = -969.525350777723 One electron energy = -4405.861740338602 Coulomb energy = 2014.306083092986 Exchange-Corr. energy = -134.540651373357 Nuclear repulsion energy = 1556.570957841250 Numeric. integr. density = 150.000011046576 Total iterative time = 250.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000010 0.000006 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000010 0.000002 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000011 -0.000022 0.000011 4 C -0.392322 7.814902 -0.153234 0.000297 -0.000057 -0.000016 5 C 2.221421 7.383301 0.157717 0.000017 0.000091 0.000008 6 C 3.875455 9.430979 0.338372 0.000010 -0.000027 0.000038 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000008 0.000006 0.000001 9 H 5.880786 9.120219 0.571438 0.000005 0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000002 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 0.000789 0.000909 0.000071 12 C 0.502343 3.710568 -0.021173 -0.000140 -0.000141 -0.000016 13 N 2.703159 4.824009 0.232455 -0.000082 0.000009 -0.000013 14 H -3.288953 5.020740 -0.395342 -0.000884 -0.000783 -0.000066 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 14 xyz: 3(+) wall time: 37527.2 date: Fri Jul 27 23:20:01 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 37528.8 Time prior to 1st pass: 37528.8 Total DFT energy = -969.525354373116 One electron energy = -4405.867566267621 Coulomb energy = 2014.309510079324 Exchange-Corr. energy = -134.541291546369 Nuclear repulsion energy = 1556.573993361550 Numeric. integr. density = 150.000011194780 Total iterative time = 266.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000003 0.000003 -0.000014 2 C 0.257144 12.236696 -0.094139 0.000004 -0.000002 -0.000017 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000003 -0.000000 4 C -0.392322 7.814902 -0.153234 0.000007 -0.000009 -0.000095 5 C 2.221421 7.383301 0.157717 -0.000008 0.000006 0.000029 6 C 3.875455 9.430979 0.338372 -0.000005 -0.000010 0.000045 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000010 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000016 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000274 -0.000033 -0.000002 12 C 0.502343 3.710568 -0.021173 -0.000011 0.000027 -0.000101 13 N 2.703159 4.824009 0.232455 -0.000011 -0.000009 0.000063 14 H -3.288953 5.030740 -0.385342 0.000307 0.000055 0.000090 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 14 xyz: 3(-) wall time: 37913.6 date: Fri Jul 27 23:26:27 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 37915.1 Time prior to 1st pass: 37915.1 Total DFT energy = -969.525354228057 One electron energy = -4405.857659726607 Coulomb energy = 2014.304553875588 Exchange-Corr. energy = -134.540966904302 Nuclear repulsion energy = 1556.568718527264 Numeric. integr. density = 150.000011479157 Total iterative time = 260.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000005 -0.000010 2 C 0.257144 12.236696 -0.094139 0.000009 0.000001 -0.000013 3 C -1.419619 10.230156 -0.281928 -0.000008 -0.000011 0.000021 4 C -0.392322 7.814902 -0.153234 0.000019 0.000012 0.000024 5 C 2.221421 7.383301 0.157717 -0.000005 0.000021 -0.000019 6 C 3.875455 9.430979 0.338372 -0.000000 -0.000014 0.000027 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000008 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000002 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000021 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000004 11 N -1.440301 5.432741 -0.270648 0.000275 0.000039 0.000062 12 C 0.502343 3.710568 -0.021173 0.000027 0.000047 0.000072 13 N 2.703159 4.824009 0.232455 0.000010 -0.000027 -0.000061 14 H -3.288953 5.030740 -0.405342 -0.000320 -0.000063 -0.000109 15 C 0.109887 0.975139 -0.040737 0.000000 0.000000 0.000000 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 15 xyz: 1(+) wall time: 38293.8 date: Fri Jul 27 23:32:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 38295.4 Time prior to 1st pass: 38295.4 Total DFT energy = -969.525322721567 One electron energy = -4405.861615496561 Coulomb energy = 2014.306539745550 Exchange-Corr. energy = -134.541114941082 Nuclear repulsion energy = 1556.570867970527 Numeric. integr. density = 150.000011159171 Total iterative time = 294.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000011 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000000 0.000000 -0.000016 3 C -1.419619 10.230156 -0.281928 0.000011 0.000008 0.000011 4 C -0.392322 7.814902 -0.153234 -0.000043 0.000006 -0.000044 5 C 2.221421 7.383301 0.157717 -0.000062 0.000010 -0.000009 6 C 3.875455 9.430979 0.338372 0.000007 -0.000029 0.000036 7 H -0.458696 14.148626 -0.184679 0.000004 0.000004 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000002 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 0.000000 0.000001 0.000005 11 N -1.440301 5.432741 -0.270648 0.000081 0.000308 0.000036 12 C 0.502343 3.710568 -0.021173 -0.001046 -0.000121 -0.000110 13 N 2.703159 4.824009 0.232455 -0.000030 -0.000406 0.000003 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000004 -0.000006 15 C 0.119887 0.975139 -0.040737 0.006412 -0.000003 0.001268 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 15 xyz: 1(-) wall time: 38714.0 date: Fri Jul 27 23:39:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 38715.5 Time prior to 1st pass: 38715.5 Total DFT energy = -969.525322589809 One electron energy = -4405.864045137297 Coulomb energy = 2014.307765250900 Exchange-Corr. energy = -134.541184281463 Nuclear repulsion energy = 1556.572141578051 Numeric. integr. density = 150.000011503563 Total iterative time = 294.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000000 0.000006 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000012 -0.000002 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000022 -0.000022 0.000010 4 C -0.392322 7.814902 -0.153234 0.000069 -0.000004 -0.000027 5 C 2.221421 7.383301 0.157717 0.000049 0.000018 0.000019 6 C 3.875455 9.430979 0.338372 -0.000012 0.000005 0.000036 7 H -0.458696 14.148626 -0.184679 0.000001 0.000001 0.000008 8 H -3.425387 10.545372 -0.517460 -0.000001 0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000002 0.000004 0.000004 11 N -1.440301 5.432741 -0.270648 -0.000104 -0.000308 0.000019 12 C 0.502343 3.710568 -0.021173 0.001066 0.000198 0.000082 13 N 2.703159 4.824009 0.232455 0.000029 0.000368 -0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 0.000001 -0.000008 15 C 0.099887 0.975139 -0.040737 -0.006450 -0.000144 -0.001270 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 15 xyz: 2(+) wall time: 39134.3 date: Fri Jul 27 23:46:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 39135.9 Time prior to 1st pass: 39135.9 Total DFT energy = -969.525322615080 One electron energy = -4405.834441092628 Coulomb energy = 2014.291232289198 Exchange-Corr. energy = -134.540457372575 Nuclear repulsion energy = 1556.558343560925 Numeric. integr. density = 150.000011614032 Total iterative time = 297.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000025 0.000016 -0.000015 2 C 0.257144 12.236696 -0.094139 0.000019 0.000003 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000012 0.000010 4 C -0.392322 7.814902 -0.153234 0.000086 0.000049 -0.000025 5 C 2.221421 7.383301 0.157717 -0.000048 0.000117 0.000000 6 C 3.875455 9.430979 0.338372 -0.000019 -0.000039 0.000035 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000002 0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000004 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 0.000027 -0.000312 0.000043 12 C 0.502343 3.710568 -0.021173 -0.000047 -0.002251 -0.000001 13 N 2.703159 4.824009 0.232455 -0.000235 -0.000343 -0.000030 14 H -3.288953 5.030740 -0.395342 0.000004 0.000003 -0.000009 15 C 0.109887 0.985139 -0.040737 0.000086 0.006521 -0.000123 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 15 xyz: 2(-) wall time: 39559.1 date: Fri Jul 27 23:53:53 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 39560.6 Time prior to 1st pass: 39560.6 Total DFT energy = -969.525321825492 One electron energy = -4405.892147725979 Coulomb energy = 2014.323533141507 Exchange-Corr. energy = -134.541840308972 Nuclear repulsion energy = 1556.585133067952 Numeric. integr. density = 150.000011075326 Total iterative time = 292.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000014 -0.000008 -0.000010 2 C 0.257144 12.236696 -0.094139 -0.000006 -0.000005 -0.000016 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000001 0.000011 4 C -0.392322 7.814902 -0.153234 -0.000057 -0.000047 -0.000046 5 C 2.221421 7.383301 0.157717 0.000034 -0.000088 0.000010 6 C 3.875455 9.430979 0.338372 0.000013 0.000015 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 0.000001 -0.000002 0.000003 9 H 5.880786 9.120219 0.571438 0.000001 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000001 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000048 0.000306 0.000012 12 C 0.502343 3.710568 -0.021173 0.000055 0.002246 -0.000028 13 N 2.703159 4.824009 0.232455 0.000229 0.000301 0.000032 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000007 -0.000005 15 C 0.109887 0.965139 -0.040737 -0.000055 -0.006510 0.000136 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 15 xyz: 3(+) wall time: 39982.8 date: Sat Jul 28 00:00:57 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 39984.4 Time prior to 1st pass: 39984.4 Total DFT energy = -969.525345527963 One electron energy = -4405.863834873612 Coulomb energy = 2014.307688875612 Exchange-Corr. energy = -134.541135968093 Nuclear repulsion energy = 1556.571936438130 Numeric. integr. density = 150.000011488737 Total iterative time = 255.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000003 -0.000016 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000000 -0.000016 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000030 4 C -0.392322 7.814902 -0.153234 0.000004 0.000005 -0.000021 5 C 2.221421 7.383301 0.157717 -0.000023 0.000010 0.000068 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000012 0.000049 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000005 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000004 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000017 10 H 4.102278 13.462493 0.345730 -0.000000 0.000002 0.000002 11 N -1.440301 5.432741 -0.270648 -0.000003 0.000044 0.000043 12 C 0.502343 3.710568 -0.021173 -0.000086 0.000040 -0.000600 13 N 2.703159 4.824009 0.232455 0.000002 -0.000063 -0.000009 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000018 15 C 0.109887 0.975139 -0.030737 0.001268 -0.000160 0.001850 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 15 xyz: 3(-) wall time: 40357.6 date: Sat Jul 28 00:07:11 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 40359.2 Time prior to 1st pass: 40359.2 Total DFT energy = -969.525345607834 One electron energy = -4405.860131299630 Coulomb energy = 2014.305739132971 Exchange-Corr. energy = -134.541109369922 Nuclear repulsion energy = 1556.570155928747 Numeric. integr. density = 150.000011177658 Total iterative time = 265.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000005 -0.000008 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000000 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 -0.000009 4 C -0.392322 7.814902 -0.153234 0.000024 -0.000002 -0.000049 5 C 2.221421 7.383301 0.157717 0.000010 0.000017 -0.000058 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000024 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000013 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000002 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000020 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000007 11 N -1.440301 5.432741 -0.270648 -0.000020 -0.000045 0.000012 12 C 0.502343 3.710568 -0.021173 0.000105 0.000040 0.000572 13 N 2.703159 4.824009 0.232455 -0.000003 0.000027 0.000011 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 0.000003 15 C 0.109887 0.975139 -0.050737 -0.001274 0.000099 -0.001846 16 C -2.218827 -0.119339 -0.637276 0.000000 0.000000 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 16 xyz: 1(+) wall time: 40744.8 date: Sat Jul 28 00:13:39 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 40746.4 Time prior to 1st pass: 40746.4 Total DFT energy = -969.525321898386 One electron energy = -4406.039645946244 Coulomb energy = 2014.395783592778 Exchange-Corr. energy = -134.541909877821 Nuclear repulsion energy = 1556.660450332901 Numeric. integr. density = 150.000011413538 Total iterative time = 317.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000012 0.000011 4 C -0.392322 7.814902 -0.153234 -0.000004 0.000018 -0.000038 5 C 2.221421 7.383301 0.157717 0.000004 -0.000007 0.000006 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000006 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000026 0.000019 0.000017 12 C 0.502343 3.710568 -0.021173 -0.000001 -0.000160 -0.000012 13 N 2.703159 4.824009 0.232455 0.000031 0.000046 -0.000002 14 H -3.288953 5.030740 -0.395342 0.000005 0.000019 0.000002 15 C 0.109887 0.975139 -0.040737 -0.002711 -0.000924 -0.000523 16 C -2.208827 -0.119339 -0.637276 0.006562 -0.000219 0.001476 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 16 xyz: 1(-) wall time: 41193.4 date: Sat Jul 28 00:21:07 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 41194.9 Time prior to 1st pass: 41194.9 Total DFT energy = -969.525322177626 One electron energy = -4405.685907073232 Coulomb energy = 2014.218422285236 Exchange-Corr. energy = -134.540376574180 Nuclear repulsion energy = 1556.482539184550 Numeric. integr. density = 150.000011299585 Total iterative time = 302.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000004 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000002 0.000010 4 C -0.392322 7.814902 -0.153234 0.000031 -0.000014 -0.000033 5 C 2.221421 7.383301 0.157717 -0.000015 0.000037 0.000004 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000018 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 0.000002 -0.000018 0.000038 12 C 0.502343 3.710568 -0.021173 0.000018 0.000233 -0.000018 13 N 2.703159 4.824009 0.232455 -0.000032 -0.000083 0.000004 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000022 -0.000016 15 C 0.109887 0.975139 -0.040737 0.002637 0.000820 0.000506 16 C -2.228827 -0.119339 -0.637276 -0.006546 0.000321 -0.001476 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 16 xyz: 2(+) wall time: 41624.7 date: Sat Jul 28 00:28:18 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 41627.0 Time prior to 1st pass: 41627.0 Total DFT energy = -969.525320335210 One electron energy = -4405.799865895221 Coulomb energy = 2014.275452403826 Exchange-Corr. energy = -134.540496215127 Nuclear repulsion energy = 1556.539589371311 Numeric. integr. density = 150.000011342100 Total iterative time = 304.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000000 -0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 -0.000002 -0.000003 -0.000016 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000001 0.000011 4 C -0.392322 7.814902 -0.153234 -0.000003 -0.000005 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000015 -0.000025 0.000009 6 C 3.875455 9.430979 0.338372 0.000005 -0.000003 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000001 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000001 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000027 0.000021 0.000023 12 C 0.502343 3.710568 -0.021173 -0.000341 -0.000176 -0.000097 13 N 2.703159 4.824009 0.232455 0.000033 -0.000027 0.000001 14 H -3.288953 5.030740 -0.395342 -0.000002 -0.000011 -0.000010 15 C 0.109887 0.975139 -0.040737 -0.000365 -0.001551 -0.000066 16 C -2.218827 -0.109339 -0.637276 -0.000297 0.006893 -0.000297 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 16 xyz: 2(-) wall time: 42054.0 date: Sat Jul 28 00:35:28 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 42055.5 Time prior to 1st pass: 42055.5 Total DFT energy = -969.525319791785 One electron energy = -4405.926506577189 Coulomb energy = 2014.339195003337 Exchange-Corr. energy = -134.541803010087 Nuclear repulsion energy = 1556.603794792154 Numeric. integr. density = 150.000011362402 Total iterative time = 304.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000011 0.000012 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000014 0.000001 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000013 0.000010 4 C -0.392322 7.814902 -0.153234 0.000030 0.000009 -0.000035 5 C 2.221421 7.383301 0.157717 0.000003 0.000055 0.000001 6 C 3.875455 9.430979 0.338372 -0.000011 -0.000020 0.000035 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 0.000004 -0.000021 0.000032 12 C 0.502343 3.710568 -0.021173 0.000356 0.000249 0.000068 13 N 2.703159 4.824009 0.232455 -0.000035 -0.000009 0.000001 14 H -3.288953 5.030740 -0.395342 0.000012 0.000008 -0.000004 15 C 0.109887 0.975139 -0.040737 0.000352 0.001489 0.000068 16 C -2.218827 -0.129339 -0.637276 0.000246 -0.007009 0.000289 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 16 xyz: 3(+) wall time: 42489.3 date: Sat Jul 28 00:42:43 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 42490.9 Time prior to 1st pass: 42490.9 Total DFT energy = -969.525345929503 One electron energy = -4405.917030863719 Coulomb energy = 2014.334355272742 Exchange-Corr. energy = -134.541325211559 Nuclear repulsion energy = 1556.598654873033 Numeric. integr. density = 150.000011270204 Total iterative time = 253.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000009 0.000008 -0.000038 5 C 2.221421 7.383301 0.157717 -0.000005 0.000008 0.000009 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000010 0.000034 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000002 0.000030 12 C 0.502343 3.710568 -0.021173 0.000018 -0.000000 0.000006 13 N 2.703159 4.824009 0.232455 0.000002 -0.000000 0.000021 14 H -3.288953 5.030740 -0.395342 0.000004 0.000005 -0.000009 15 C 0.109887 0.975139 -0.040737 -0.000539 -0.000244 -0.000782 16 C -2.218827 -0.119339 -0.627276 0.001470 -0.000285 0.001765 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 16 xyz: 3(-) wall time: 42871.9 date: Sat Jul 28 00:49:06 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 42873.4 Time prior to 1st pass: 42873.4 Total DFT energy = -969.525346031459 One electron energy = -4405.807123091528 Coulomb energy = 2014.279143418293 Exchange-Corr. energy = -134.540916352153 Nuclear repulsion energy = 1556.543549993929 Numeric. integr. density = 150.000011396323 Total iterative time = 251.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000008 0.000011 4 C -0.392322 7.814902 -0.153234 0.000018 -0.000003 -0.000033 5 C 2.221421 7.383301 0.157717 -0.000008 0.000019 0.000001 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000013 0.000038 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000004 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000001 0.000025 12 C 0.502343 3.710568 -0.021173 0.000000 0.000075 -0.000035 13 N 2.703159 4.824009 0.232455 -0.000003 -0.000036 -0.000018 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000009 -0.000005 15 C 0.109887 0.975139 -0.040737 0.000540 0.000185 0.000792 16 C -2.218827 -0.119339 -0.647276 -0.001486 0.000300 -0.001763 17 C -2.530114 -2.719454 -0.638419 0.000000 0.000000 0.000000 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 17 xyz: 1(+) wall time: 43252.5 date: Sat Jul 28 00:55:26 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 43254.0 Time prior to 1st pass: 43254.0 Total DFT energy = -969.525320264618 One electron energy = -4406.051464321335 Coulomb energy = 2014.402147378360 Exchange-Corr. energy = -134.542135780358 Nuclear repulsion energy = 1556.666132458714 Numeric. integr. density = 150.000011500813 Total iterative time = 301.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000006 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000008 0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000009 0.000010 4 C -0.392322 7.814902 -0.153234 0.000015 0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000008 0.000011 0.000009 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000015 0.000037 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000005 0.000030 12 C 0.502343 3.710568 -0.021173 -0.000044 0.000031 -0.000046 13 N 2.703159 4.824009 0.232455 0.000005 -0.000030 -0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000011 -0.000009 15 C 0.109887 0.975139 -0.040737 0.000188 -0.000360 0.000042 16 C -2.218827 -0.119339 -0.637276 -0.001266 -0.000583 -0.000163 17 C -2.520114 -2.719454 -0.638419 0.006880 0.000368 0.001560 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 17 xyz: 1(-) wall time: 43682.6 date: Sat Jul 28 01:02:36 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 43684.2 Time prior to 1st pass: 43684.2 Total DFT energy = -969.525320384463 One electron energy = -4405.673959526668 Coulomb energy = 2014.211988611945 Exchange-Corr. energy = -134.540146830696 Nuclear repulsion energy = 1556.476797360957 Numeric. integr. density = 150.000011202122 Total iterative time = 295.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000003 0.000003 -0.000011 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000004 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000017 0.000001 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000009 0.000035 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000004 0.000025 12 C 0.502343 3.710568 -0.021173 0.000063 0.000044 0.000018 13 N 2.703159 4.824009 0.232455 -0.000006 -0.000007 0.000003 14 H -3.288953 5.030740 -0.395342 0.000004 0.000007 -0.000005 15 C 0.109887 0.975139 -0.040737 -0.000187 0.000299 -0.000036 16 C -2.218827 -0.119339 -0.637276 0.001250 0.000599 0.000162 17 C -2.540114 -2.719454 -0.638419 -0.006911 -0.000504 -0.001491 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 17 xyz: 2(+) wall time: 44109.8 date: Sat Jul 28 01:09:44 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 44111.3 Time prior to 1st pass: 44111.3 Total DFT energy = -969.525320374500 One electron energy = -4405.871571048874 Coulomb energy = 2014.311678864052 Exchange-Corr. energy = -134.541520026169 Nuclear repulsion energy = 1556.576091836490 Numeric. integr. density = 150.000011470312 Total iterative time = 303.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000007 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 -0.000004 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000005 0.000011 4 C -0.392322 7.814902 -0.153234 0.000022 -0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000012 0.000037 0.000001 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000017 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 0.000002 -0.000006 0.000032 12 C 0.502343 3.710568 -0.021173 0.000003 0.000124 -0.000017 13 N 2.703159 4.824009 0.232455 -0.000014 -0.000057 0.000003 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000005 15 C 0.109887 0.975139 -0.040737 -0.000770 -0.000233 -0.000200 16 C -2.218827 -0.119339 -0.637276 0.000024 -0.003424 0.000103 17 C -2.530114 -2.709454 -0.638419 0.000456 0.006895 -0.000022 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 17 xyz: 2(-) wall time: 44540.8 date: Sat Jul 28 01:16:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 44542.5 Time prior to 1st pass: 44542.5 Total DFT energy = -969.525320550675 One electron energy = -4405.854951951657 Coulomb energy = 2014.303064508140 Exchange-Corr. energy = -134.540784067699 Nuclear repulsion energy = 1556.567350960541 Numeric. integr. density = 150.000011246548 Total iterative time = 285.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000004 0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000008 0.000010 4 C -0.392322 7.814902 -0.153234 0.000006 0.000005 -0.000034 5 C 2.221421 7.383301 0.157717 -0.000001 -0.000008 0.000008 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000006 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000025 0.000006 0.000023 12 C 0.502343 3.710568 -0.021173 0.000018 -0.000043 -0.000012 13 N 2.703159 4.824009 0.232455 0.000011 0.000019 -0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000009 15 C 0.109887 0.975139 -0.040737 0.000770 0.000174 0.000205 16 C -2.218827 -0.119339 -0.637276 -0.000061 0.003309 -0.000105 17 C -2.530114 -2.729454 -0.638419 -0.000419 -0.006832 0.000105 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 17 xyz: 3(+) wall time: 44957.4 date: Sat Jul 28 01:23:51 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 44959.1 Time prior to 1st pass: 44959.1 Total DFT energy = -969.525345572074 One electron energy = -4405.928064401506 Coulomb energy = 2014.340141329668 Exchange-Corr. energy = -134.541411075383 Nuclear repulsion energy = 1556.603988575147 Numeric. integr. density = 150.000011099189 Total iterative time = 255.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000008 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000031 5 C 2.221421 7.383301 0.157717 -0.000007 0.000015 -0.000001 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000013 0.000035 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000001 0.000025 12 C 0.502343 3.710568 -0.021173 -0.000022 0.000044 0.000039 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000027 0.000004 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000003 -0.000011 15 C 0.109887 0.975139 -0.040737 0.000055 -0.000124 0.000094 16 C -2.218827 -0.119339 -0.637276 -0.000203 -0.000054 -0.000665 17 C -2.530114 -2.719454 -0.628419 0.001526 -0.000086 0.001803 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 17 xyz: 3(-) wall time: 45343.5 date: Sat Jul 28 01:30:17 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 45345.1 Time prior to 1st pass: 45345.1 Total DFT energy = -969.525346396489 One electron energy = -4405.796098769687 Coulomb energy = 2014.273365794287 Exchange-Corr. energy = -134.540830775577 Nuclear repulsion energy = 1556.538217354488 Numeric. integr. density = 150.000011574162 Total iterative time = 308.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000040 5 C 2.221421 7.383301 0.157717 -0.000006 0.000012 0.000011 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000011 0.000038 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000004 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000000 0.000030 12 C 0.502343 3.710568 -0.021173 0.000040 0.000031 -0.000068 13 N 2.703159 4.824009 0.232455 0.000000 -0.000010 -0.000002 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000003 15 C 0.109887 0.975139 -0.040737 -0.000055 0.000064 -0.000087 16 C -2.218827 -0.119339 -0.637276 0.000181 0.000073 0.000663 17 C -2.530114 -2.719454 -0.648419 -0.001524 0.000043 -0.001724 18 C -0.504404 -4.279826 -0.019784 0.000000 0.000000 0.000000 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 18 xyz: 1(+) wall time: 45779.4 date: Sat Jul 28 01:37:33 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 45781.0 Time prior to 1st pass: 45781.0 Total DFT energy = -969.525321984356 One electron energy = -4405.863127691622 Coulomb energy = 2014.307611857090 Exchange-Corr. energy = -134.541212621146 Nuclear repulsion energy = 1556.571406471323 Numeric. integr. density = 150.000011309460 Total iterative time = 317.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000006 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000009 -0.000002 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000012 -0.000003 -0.000037 5 C 2.221421 7.383301 0.157717 -0.000006 0.000021 0.000002 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000014 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000007 0.000008 0.000029 12 C 0.502343 3.710568 -0.021173 -0.000019 0.000031 -0.000014 13 N 2.703159 4.824009 0.232455 0.000004 -0.000030 0.000007 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000003 -0.000005 15 C 0.109887 0.975139 -0.040737 -0.000629 0.000050 -0.000155 16 C -2.218827 -0.119339 -0.637276 0.000410 0.000678 0.000073 17 C -2.530114 -2.719454 -0.638419 -0.002430 0.000443 -0.000454 18 C -0.494404 -4.279826 -0.019784 0.006574 0.000029 0.001077 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 18 xyz: 1(-) wall time: 46230.9 date: Sat Jul 28 01:45:05 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 46232.5 Time prior to 1st pass: 46232.5 Total DFT energy = -969.525321966893 One electron energy = -4405.862542864933 Coulomb energy = 2014.306706639531 Exchange-Corr. energy = -134.541087940422 Nuclear repulsion energy = 1556.571602198931 Numeric. integr. density = 150.000011371419 Total iterative time = 344.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000015 0.000007 -0.000034 5 C 2.221421 7.383301 0.157717 -0.000008 0.000007 0.000008 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000016 -0.000008 0.000026 12 C 0.502343 3.710568 -0.021173 0.000038 0.000044 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000005 -0.000007 -0.000005 14 H -3.288953 5.030740 -0.395342 0.000003 -0.000001 -0.000009 15 C 0.109887 0.975139 -0.040737 0.000627 -0.000112 0.000161 16 C -2.218827 -0.119339 -0.637276 -0.000430 -0.000670 -0.000075 17 C -2.530114 -2.719454 -0.638419 0.002478 -0.000524 0.000549 18 C -0.514404 -4.279826 -0.019784 -0.006558 0.000112 -0.001162 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 18 xyz: 2(+) wall time: 46705.3 date: Sat Jul 28 01:52:59 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 46706.9 Time prior to 1st pass: 46706.9 Total DFT energy = -969.525322695264 One electron energy = -4405.872924628742 Coulomb energy = 2014.314824854403 Exchange-Corr. energy = -134.541836416409 Nuclear repulsion energy = 1556.574613495484 Numeric. integr. density = 150.000011245203 Total iterative time = 300.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000010 0.000011 4 C -0.392322 7.814902 -0.153234 0.000005 0.000000 -0.000037 5 C 2.221421 7.383301 0.157717 -0.000000 0.000003 0.000007 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000016 0.000014 0.000026 12 C 0.502343 3.710568 -0.021173 -0.000002 -0.000023 -0.000015 13 N 2.703159 4.824009 0.232455 0.000014 0.000004 0.000003 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000085 0.000024 0.000022 16 C -2.218827 -0.119339 -0.637276 0.000167 -0.000424 0.000077 17 C -2.530114 -2.719454 -0.638419 0.001164 -0.001784 0.000406 18 C -0.504404 -4.269826 -0.019784 -0.000067 0.006333 -0.000221 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 18 xyz: 2(-) wall time: 47135.8 date: Sat Jul 28 02:00:10 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 47137.4 Time prior to 1st pass: 47137.4 Total DFT energy = -969.525323459293 One electron energy = -4405.853684198511 Coulomb energy = 2014.299926165061 Exchange-Corr. energy = -134.540464323218 Nuclear repulsion energy = 1556.568898897375 Numeric. integr. density = 150.000011462371 Total iterative time = 316.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000004 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000004 0.000010 4 C -0.392322 7.814902 -0.153234 0.000023 0.000003 -0.000034 5 C 2.221421 7.383301 0.157717 -0.000013 0.000024 0.000003 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000001 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000008 -0.000013 0.000029 12 C 0.502343 3.710568 -0.021173 0.000021 0.000096 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000015 -0.000041 -0.000000 14 H -3.288953 5.030740 -0.395342 0.000003 -0.000001 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000086 -0.000090 -0.000015 16 C -2.218827 -0.119339 -0.637276 -0.000186 0.000427 -0.000079 17 C -2.530114 -2.719454 -0.638419 -0.001130 0.001733 -0.000319 18 C -0.504404 -4.289826 -0.019784 0.000019 -0.006356 0.000123 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 18 xyz: 3(+) wall time: 47583.5 date: Sat Jul 28 02:07:37 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 47585.0 Time prior to 1st pass: 47585.0 Total DFT energy = -969.525345753190 One electron energy = -4405.862535319565 Coulomb energy = 2014.306980219003 Exchange-Corr. energy = -134.541116008946 Nuclear repulsion energy = 1556.571325356318 Numeric. integr. density = 150.000011287426 Total iterative time = 311.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000018 0.000006 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000010 0.000002 0.000028 12 C 0.502343 3.710568 -0.021173 0.000002 0.000037 -0.000022 13 N 2.703159 4.824009 0.232455 0.000000 -0.000025 0.000000 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000006 15 C 0.109887 0.975139 -0.040737 -0.000185 -0.000009 -0.000115 16 C -2.218827 -0.119339 -0.637276 0.000105 0.000234 0.000076 17 C -2.530114 -2.719454 -0.638419 -0.000515 0.000105 -0.000774 18 C -0.504404 -4.279826 -0.009784 0.001113 -0.000143 0.001857 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 18 xyz: 3(-) wall time: 48027.1 date: Sat Jul 28 02:15:01 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 48028.7 Time prior to 1st pass: 48028.7 Total DFT energy = -969.525344833387 One electron energy = -4405.861375627410 Coulomb energy = 2014.306428379970 Exchange-Corr. energy = -134.541129713350 Nuclear repulsion energy = 1556.570732127402 Numeric. integr. density = 150.000011385162 Total iterative time = 329.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 0.000004 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000010 0.000004 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 -0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000017 0.000038 -0.000007 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000012 0.000002 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000008 15 C 0.109887 0.975139 -0.040737 0.000184 -0.000052 0.000120 16 C -2.218827 -0.119339 -0.637276 -0.000125 -0.000226 -0.000078 17 C -2.530114 -2.719454 -0.638419 0.000515 -0.000142 0.000845 18 C -0.504404 -4.279826 -0.029784 -0.001129 0.000201 -0.001947 19 C 1.832246 -3.216824 0.577856 0.000000 0.000000 0.000000 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 19 xyz: 1(+) wall time: 48488.8 date: Sat Jul 28 02:22:43 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 48490.5 Time prior to 1st pass: 48490.5 Total DFT energy = -969.525321649311 One electron energy = -4405.680768592400 Coulomb energy = 2014.215611208911 Exchange-Corr. energy = -134.540294742506 Nuclear repulsion energy = 1556.480130476684 Numeric. integr. density = 150.000011222297 Total iterative time = 309.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000001 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000002 -0.000003 -0.000016 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000001 0.000012 4 C -0.392322 7.814902 -0.153234 0.000012 -0.000003 -0.000034 5 C 2.221421 7.383301 0.157717 -0.000005 0.000015 0.000006 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000009 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000002 0.000014 0.000028 12 C 0.502343 3.710568 -0.021173 -0.000028 0.000083 -0.000042 13 N 2.703159 4.824009 0.232455 -0.000006 -0.000031 0.000002 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000003 -0.000009 15 C 0.109887 0.975139 -0.040737 0.000417 0.000146 0.000088 16 C -2.218827 -0.119339 -0.637276 -0.000231 -0.000298 -0.000040 17 C -2.530114 -2.719454 -0.638419 -0.000503 0.000324 -0.000153 18 C -0.504404 -4.279826 -0.019784 -0.002722 -0.000839 -0.000535 19 C 1.842246 -3.216824 0.577856 0.006644 -0.000463 0.001431 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 19 xyz: 1(-) wall time: 48936.6 date: Sat Jul 28 02:30:10 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 48938.2 Time prior to 1st pass: 48938.2 Total DFT energy = -969.525321257089 One electron energy = -4406.044817944108 Coulomb energy = 2014.398624753203 Exchange-Corr. energy = -134.541992359132 Nuclear repulsion energy = 1556.662864292949 Numeric. integr. density = 150.000011485665 Total iterative time = 294.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000007 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000011 0.000001 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000008 -0.000013 0.000009 4 C -0.392322 7.814902 -0.153234 0.000016 0.000007 -0.000037 5 C 2.221421 7.383301 0.157717 -0.000008 0.000013 0.000004 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000014 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000023 -0.000010 0.000026 12 C 0.502343 3.710568 -0.021173 0.000047 -0.000009 0.000014 13 N 2.703159 4.824009 0.232455 0.000006 -0.000007 0.000000 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000000 -0.000005 15 C 0.109887 0.975139 -0.040737 -0.000421 -0.000209 -0.000082 16 C -2.218827 -0.119339 -0.637276 0.000212 0.000308 0.000038 17 C -2.530114 -2.719454 -0.638419 0.000510 -0.000362 0.000232 18 C -0.504404 -4.279826 -0.019784 0.002783 0.000937 0.000468 19 C 1.822246 -3.216824 0.577856 -0.006694 0.000334 -0.001475 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 19 xyz: 2(+) wall time: 49369.0 date: Sat Jul 28 02:37:23 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 49370.6 Time prior to 1st pass: 49370.6 Total DFT energy = -969.525319178819 One electron energy = -4405.914756676724 Coulomb energy = 2014.333353501475 Exchange-Corr. energy = -134.541742221323 Nuclear repulsion energy = 1556.597826217753 Numeric. integr. density = 150.000011553199 Total iterative time = 300.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000003 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000023 0.000011 -0.000033 5 C 2.221421 7.383301 0.157717 -0.000014 0.000016 0.000007 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000016 -0.000020 0.000027 12 C 0.502343 3.710568 -0.021173 0.000068 0.000103 -0.000001 13 N 2.703159 4.824009 0.232455 -0.000019 -0.000023 -0.000008 14 H -3.288953 5.030740 -0.395342 0.000002 -0.000000 -0.000008 15 C 0.109887 0.975139 -0.040737 0.000605 -0.000462 0.000190 16 C -2.218827 -0.119339 -0.637276 -0.000294 -0.000415 -0.000073 17 C -2.530114 -2.719454 -0.638419 -0.000088 0.000586 -0.000017 18 C -0.504404 -4.279826 -0.019784 -0.000225 -0.001399 -0.000031 19 C 1.832246 -3.206824 0.577856 -0.000388 0.007149 -0.000361 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 19 xyz: 2(-) wall time: 49805.5 date: Sat Jul 28 02:44:39 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 49807.1 Time prior to 1st pass: 49807.1 Total DFT energy = -969.525319338449 One electron energy = -4405.811616617713 Coulomb energy = 2014.281299562079 Exchange-Corr. energy = -134.540557626541 Nuclear repulsion energy = 1556.545555343726 Numeric. integr. density = 150.000011165284 Total iterative time = 299.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000005 -0.000007 -0.000038 5 C 2.221421 7.383301 0.157717 0.000000 0.000011 0.000003 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000008 0.000023 0.000027 12 C 0.502343 3.710568 -0.021173 -0.000049 -0.000028 -0.000028 13 N 2.703159 4.824009 0.232455 0.000018 -0.000014 0.000010 14 H -3.288953 5.030740 -0.395342 0.000007 -0.000004 -0.000006 15 C 0.109887 0.975139 -0.040737 -0.000604 0.000396 -0.000183 16 C -2.218827 -0.119339 -0.637276 0.000272 0.000423 0.000071 17 C -2.530114 -2.719454 -0.638419 0.000087 -0.000621 0.000093 18 C -0.504404 -4.279826 -0.019784 0.000221 0.001454 -0.000057 19 C 1.832246 -3.226824 0.577856 0.000413 -0.007060 0.000328 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 19 xyz: 3(+) wall time: 50240.9 date: Sat Jul 28 02:51:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 50242.5 Time prior to 1st pass: 50242.5 Total DFT energy = -969.525346167917 One electron energy = -4405.798095270135 Coulomb energy = 2014.274414541492 Exchange-Corr. energy = -134.540837494703 Nuclear repulsion energy = 1556.539172055429 Numeric. integr. density = 150.000011576009 Total iterative time = 259.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000005 0.000008 4 C -0.392322 7.814902 -0.153234 0.000012 -0.000000 -0.000037 5 C 2.221421 7.383301 0.157717 -0.000007 0.000015 0.000009 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000008 0.000009 0.000030 12 C 0.502343 3.710568 -0.021173 -0.000022 0.000041 0.000039 13 N 2.703159 4.824009 0.232455 0.000002 -0.000021 -0.000006 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000006 15 C 0.109887 0.975139 -0.040737 0.000074 0.000044 0.000089 16 C -2.218827 -0.119339 -0.637276 -0.000047 -0.000071 -0.000054 17 C -2.530114 -2.719454 -0.638419 -0.000173 0.000074 0.000075 18 C -0.504404 -4.279826 -0.019784 -0.000555 -0.000195 -0.000846 19 C 1.832246 -3.216824 0.587856 0.001445 -0.000360 0.001749 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 19 xyz: 3(-) wall time: 50631.2 date: Sat Jul 28 02:58:25 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 50635.8 Time prior to 1st pass: 50635.8 Total DFT energy = -969.525345729376 One electron energy = -4405.926072923668 Coulomb energy = 2014.339101179245 Exchange-Corr. energy = -134.541404146424 Nuclear repulsion energy = 1556.603030161472 Numeric. integr. density = 150.000011100219 Total iterative time = 247.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000008 0.000013 4 C -0.392322 7.814902 -0.153234 0.000016 0.000004 -0.000033 5 C 2.221421 7.383301 0.157717 -0.000007 0.000012 0.000001 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000012 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000008 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000016 -0.000006 0.000025 12 C 0.502343 3.710568 -0.021173 0.000041 0.000035 -0.000068 13 N 2.703159 4.824009 0.232455 -0.000003 -0.000015 0.000008 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000001 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000076 -0.000105 -0.000084 16 C -2.218827 -0.119339 -0.637276 0.000026 0.000079 0.000051 17 C -2.530114 -2.719454 -0.638419 0.000175 -0.000110 0.000001 18 C -0.504404 -4.279826 -0.019784 0.000539 0.000249 0.000751 19 C 1.832246 -3.216824 0.567856 -0.001459 0.000326 -0.001790 20 C 2.132226 -0.620543 0.554272 0.000000 0.000000 0.000000 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 20 xyz: 1(+) wall time: 51011.6 date: Sat Jul 28 03:04:45 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 51013.2 Time prior to 1st pass: 51013.2 Total DFT energy = -969.525321099655 One electron energy = -4405.673814626717 Coulomb energy = 2014.212109283129 Exchange-Corr. energy = -134.540198695578 Nuclear repulsion energy = 1556.476582939512 Numeric. integr. density = 150.000011270887 Total iterative time = 300.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000009 -0.000006 0.000010 4 C -0.392322 7.814902 -0.153234 0.000030 0.000004 -0.000034 5 C 2.221421 7.383301 0.157717 -0.000020 0.000021 0.000004 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000015 -0.000052 0.000023 12 C 0.502343 3.710568 -0.021173 0.000154 0.000160 0.000009 13 N 2.703159 4.824009 0.232455 -0.000037 -0.000050 -0.000009 14 H -3.288953 5.030740 -0.395342 0.000002 -0.000002 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.002317 0.000995 -0.000458 16 C -2.218827 -0.119339 -0.637276 -0.000521 -0.000060 -0.000166 17 C -2.530114 -2.719454 -0.638419 -0.000102 0.000206 0.000017 18 C -0.504404 -4.279826 -0.019784 0.000200 -0.000303 0.000024 19 C 1.832246 -3.216824 0.577856 -0.001300 -0.000580 -0.000193 20 C 2.142226 -0.620543 0.554272 0.006791 0.000526 0.001432 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 20 xyz: 1(-) wall time: 51444.3 date: Sat Jul 28 03:11:58 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 51445.8 Time prior to 1st pass: 51445.9 Total DFT energy = -969.525320831317 One electron energy = -4406.051590557530 Coulomb energy = 2014.402017867186 Exchange-Corr. energy = -134.542083007139 Nuclear repulsion energy = 1556.666334866166 Numeric. integr. density = 150.000011437211 Total iterative time = 304.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000003 -0.000008 0.000011 4 C -0.392322 7.814902 -0.153234 -0.000002 -0.000001 -0.000037 5 C 2.221421 7.383301 0.157717 0.000007 0.000006 0.000006 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000002 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000010 0.000055 0.000031 12 C 0.502343 3.710568 -0.021173 -0.000136 -0.000087 -0.000037 13 N 2.703159 4.824009 0.232455 0.000036 0.000013 0.000011 14 H -3.288953 5.030740 -0.395342 0.000007 -0.000002 -0.000006 15 C 0.109887 0.975139 -0.040737 0.002357 -0.001104 0.000481 16 C -2.218827 -0.119339 -0.637276 0.000510 0.000069 0.000166 17 C -2.530114 -2.719454 -0.638419 0.000103 -0.000244 0.000059 18 C -0.504404 -4.279826 -0.019784 -0.000217 0.000359 -0.000115 19 C 1.832246 -3.216824 0.577856 0.001284 0.000546 0.000154 20 C 2.122226 -0.620543 0.554272 -0.006746 -0.000417 -0.001416 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 20 xyz: 2(+) wall time: 51886.3 date: Sat Jul 28 03:19:20 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 51887.7 Time prior to 1st pass: 51887.7 Total DFT energy = -969.525320136456 One electron energy = -4405.843480601387 Coulomb energy = 2014.297467599967 Exchange-Corr. energy = -134.540752776855 Nuclear repulsion energy = 1556.561445641818 Numeric. integr. density = 150.000011364700 Total iterative time = 297.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000000 0.000002 -0.000011 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000005 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000010 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000015 -0.000021 -0.000038 5 C 2.221421 7.383301 0.157717 0.000012 0.000006 0.000004 6 C 3.875455 9.430979 0.338372 0.000000 -0.000004 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000050 -0.000011 0.000025 12 C 0.502343 3.710568 -0.021173 0.000245 -0.000348 0.000062 13 N 2.703159 4.824009 0.232455 0.000045 -0.000009 0.000017 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000004 -0.000006 15 C 0.109887 0.975139 -0.040737 0.000556 -0.001833 0.000185 16 C -2.218827 -0.119339 -0.637276 0.000311 0.000591 0.000074 17 C -2.530114 -2.719454 -0.638419 0.000222 -0.000554 0.000122 18 C -0.504404 -4.279826 -0.019784 -0.000818 -0.000160 -0.000288 19 C 1.832246 -3.216824 0.577856 0.000071 -0.003398 0.000108 20 C 2.132226 -0.610543 0.554272 0.000459 0.006907 -0.000070 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 20 xyz: 2(-) wall time: 52317.4 date: Sat Jul 28 03:26:31 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 52319.0 Time prior to 1st pass: 52319.0 Total DFT energy = -969.525319879640 One electron energy = -4405.883073303197 Coulomb energy = 2014.317290106531 Exchange-Corr. energy = -134.541552278255 Nuclear repulsion energy = 1556.582015595281 Numeric. integr. density = 150.000011358204 Total iterative time = 304.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000011 0.000006 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000007 0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000001 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000012 0.000025 -0.000033 5 C 2.221421 7.383301 0.157717 -0.000025 0.000022 0.000006 6 C 3.875455 9.430979 0.338372 -0.000006 -0.000019 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000004 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 0.000025 0.000013 0.000030 12 C 0.502343 3.710568 -0.021173 -0.000224 0.000419 -0.000090 13 N 2.703159 4.824009 0.232455 -0.000046 -0.000029 -0.000015 14 H -3.288953 5.030740 -0.395342 0.000004 0.000000 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000526 0.001752 -0.000169 16 C -2.218827 -0.119339 -0.637276 -0.000328 -0.000583 -0.000075 17 C -2.530114 -2.719454 -0.638419 -0.000222 0.000519 -0.000046 18 C -0.504404 -4.279826 -0.019784 0.000807 0.000218 0.000198 19 C 1.832246 -3.216824 0.577856 -0.000068 0.003498 -0.000148 20 C 2.132226 -0.630543 0.554272 -0.000484 -0.007013 0.000072 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 20 xyz: 3(+) wall time: 52755.9 date: Sat Jul 28 03:33:50 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 52757.5 Time prior to 1st pass: 52757.5 Total DFT energy = -969.525345852625 One electron energy = -4405.809462773983 Coulomb energy = 2014.280149171816 Exchange-Corr. energy = -134.540887840488 Nuclear repulsion energy = 1556.544855590030 Numeric. integr. density = 150.000011468058 Total iterative time = 257.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000008 0.000009 4 C -0.392322 7.814902 -0.153234 0.000017 0.000004 -0.000031 5 C 2.221421 7.383301 0.157717 -0.000010 0.000014 0.000003 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000013 0.000035 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000016 -0.000014 0.000046 12 C 0.502343 3.710568 -0.021173 0.000030 0.000073 0.000016 13 N 2.703159 4.824009 0.232455 -0.000011 -0.000018 0.000007 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000009 15 C 0.109887 0.975139 -0.040737 -0.000449 0.000296 -0.000811 16 C -2.218827 -0.119339 -0.637276 -0.000189 -0.000039 0.000029 17 C -2.530114 -2.719454 -0.638419 -0.000026 0.000067 -0.000016 18 C -0.504404 -4.279826 -0.019784 0.000058 -0.000063 0.000034 19 C 1.832246 -3.216824 0.577856 -0.000191 -0.000056 -0.000700 20 C 2.132226 -0.620543 0.564272 0.001431 -0.000063 0.001798 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 20 xyz: 3(-) wall time: 53152.8 date: Sat Jul 28 03:40:27 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 53154.2 Time prior to 1st pass: 53154.2 Total DFT energy = -969.525345792306 One electron energy = -4405.914707742455 Coulomb energy = 2014.333372156007 Exchange-Corr. energy = -134.541354119733 Nuclear repulsion energy = 1556.597343913875 Numeric. integr. density = 150.000011209120 Total iterative time = 257.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000006 0.000012 4 C -0.392322 7.814902 -0.153234 0.000011 -0.000000 -0.000040 5 C 2.221421 7.383301 0.157717 -0.000003 0.000014 0.000007 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000010 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000008 0.000017 0.000009 12 C 0.502343 3.710568 -0.021173 -0.000011 0.000002 -0.000045 13 N 2.703159 4.824009 0.232455 0.000010 -0.000018 -0.000005 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000002 -0.000006 15 C 0.109887 0.975139 -0.040737 0.000448 -0.000355 0.000813 16 C -2.218827 -0.119339 -0.637276 0.000172 0.000046 -0.000031 17 C -2.530114 -2.719454 -0.638419 0.000026 -0.000105 0.000092 18 C -0.504404 -4.279826 -0.019784 -0.000074 0.000117 -0.000125 19 C 1.832246 -3.216824 0.577856 0.000180 0.000022 0.000662 20 C 2.132226 -0.620543 0.544272 -0.001418 0.000078 -0.001793 21 H 3.936515 0.216059 1.010132 0.000000 0.000000 0.000000 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 21 xyz: 1(+) wall time: 53547.6 date: Sat Jul 28 03:47:01 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 53549.6 Time prior to 1st pass: 53549.6 Total DFT energy = -969.525340310833 One electron energy = -4405.808995968769 Coulomb energy = 2014.279745258433 Exchange-Corr. energy = -134.539364865637 Nuclear repulsion energy = 1556.543275265140 Numeric. integr. density = 150.000011272533 Total iterative time = 250.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000006 0.000010 4 C -0.392322 7.814902 -0.153234 0.000015 -0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000002 0.000018 0.000007 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000002 0.000028 12 C 0.502343 3.710568 -0.021173 -0.000004 0.000023 -0.000007 13 N 2.703159 4.824009 0.232455 0.000004 -0.000032 0.000003 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000004 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000182 -0.000134 -0.000053 16 C -2.218827 -0.119339 -0.637276 -0.000026 0.000040 -0.000023 17 C -2.530114 -2.719454 -0.638419 0.000001 -0.000012 0.000041 18 C -0.504404 -4.279826 -0.019784 0.000012 0.000030 -0.000060 19 C 1.832246 -3.216824 0.577856 0.000020 -0.000006 -0.000024 20 C 2.132226 -0.620543 0.554272 -0.002775 -0.000982 -0.000601 21 H 3.946515 0.216059 1.010132 0.002934 0.001075 0.000682 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 21 xyz: 1(-) wall time: 53935.8 date: Sat Jul 28 03:53:30 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 53937.4 Time prior to 1st pass: 53937.4 Total DFT energy = -969.525339594841 One electron energy = -4405.916627442731 Coulomb energy = 2014.334510263994 Exchange-Corr. energy = -134.542915506725 Nuclear repulsion energy = 1556.599693090620 Numeric. integr. density = 150.000011414762 Total iterative time = 250.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000008 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000005 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000011 0.000010 0.000003 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 -0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000023 0.000052 -0.000021 13 N 2.703159 4.824009 0.232455 -0.000005 -0.000006 -0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000000 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000180 0.000072 0.000060 16 C -2.218827 -0.119339 -0.637276 0.000006 -0.000031 0.000021 17 C -2.530114 -2.719454 -0.638419 -0.000002 -0.000026 0.000034 18 C -0.504404 -4.279826 -0.019784 -0.000028 0.000023 -0.000031 19 C 1.832246 -3.216824 0.577856 -0.000032 -0.000020 -0.000015 20 C 2.132226 -0.620543 0.554272 0.002863 0.001033 0.000634 21 H 3.926515 0.216059 1.010132 -0.003008 -0.001106 -0.000694 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 21 xyz: 2(+) wall time: 54325.2 date: Sat Jul 28 03:59:59 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 54326.8 Time prior to 1st pass: 54326.8 Total DFT energy = -969.525349278262 One electron energy = -4405.853322010039 Coulomb energy = 2014.301783327677 Exchange-Corr. energy = -134.540332597901 Nuclear repulsion energy = 1556.566522002001 Numeric. integr. density = 150.000011353384 Total iterative time = 248.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000010 0.000001 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000011 0.000006 0.000003 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000021 0.000008 0.000026 12 C 0.502343 3.710568 -0.021173 0.000020 0.000038 -0.000013 13 N 2.703159 4.824009 0.232455 0.000008 -0.000024 0.000002 14 H -3.288953 5.030740 -0.395342 0.000004 0.000000 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000169 0.000096 0.000046 16 C -2.218827 -0.119339 -0.637276 0.000019 -0.000019 0.000010 17 C -2.530114 -2.719454 -0.638419 0.000005 -0.000027 0.000039 18 C -0.504404 -4.279826 -0.019784 -0.000003 -0.000018 -0.000038 19 C 1.832246 -3.216824 0.577856 -0.000281 -0.000097 -0.000091 20 C 2.132226 -0.620543 0.554272 -0.001012 -0.001044 -0.000254 21 H 3.936515 0.226059 1.010132 0.001081 0.001084 0.000274 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 21 xyz: 2(-) wall time: 54705.5 date: Sat Jul 28 04:06:19 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 54707.1 Time prior to 1st pass: 54707.1 Total DFT energy = -969.525349545509 One electron energy = -4405.872134612785 Coulomb energy = 2014.312386552942 Exchange-Corr. energy = -134.541932432505 Nuclear repulsion energy = 1556.576330946839 Numeric. integr. density = 150.000011329371 Total iterative time = 249.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000017 0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000003 0.000023 0.000007 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000003 -0.000007 0.000029 12 C 0.502343 3.710568 -0.021173 -0.000001 0.000037 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000009 -0.000012 -0.000000 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000004 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000173 -0.000157 -0.000040 16 C -2.218827 -0.119339 -0.637276 -0.000040 0.000028 -0.000013 17 C -2.530114 -2.719454 -0.638419 -0.000005 -0.000010 0.000036 18 C -0.504404 -4.279826 -0.019784 -0.000013 0.000071 -0.000053 19 C 1.832246 -3.216824 0.577856 0.000273 0.000073 0.000053 20 C 2.132226 -0.620543 0.554272 0.001039 0.001048 0.000266 21 H 3.936515 0.206059 1.010132 -0.001100 -0.001073 -0.000265 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 21 xyz: 3(+) wall time: 55091.4 date: Sat Jul 28 04:12:45 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 55092.9 Time prior to 1st pass: 55092.9 Total DFT energy = -969.525352545745 One electron energy = -4405.847922008113 Coulomb energy = 2014.299568194288 Exchange-Corr. energy = -134.540678298853 Nuclear repulsion energy = 1556.563679566933 Numeric. integr. density = 150.000011308041 Total iterative time = 254.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000012 4 C -0.392322 7.814902 -0.153234 0.000014 0.000001 -0.000034 5 C 2.221421 7.383301 0.157717 -0.000003 0.000015 0.000002 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000009 -0.000002 0.000028 12 C 0.502343 3.710568 -0.021173 0.000016 0.000038 -0.000046 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000020 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000068 -0.000068 0.000031 16 C -2.218827 -0.119339 -0.637276 -0.000033 0.000017 0.000052 17 C -2.530114 -2.719454 -0.638419 0.000004 -0.000020 0.000027 18 C -0.504404 -4.279826 -0.019784 -0.000023 0.000035 0.000028 19 C 1.832246 -3.216824 0.577856 -0.000000 -0.000006 0.000027 20 C 2.132226 -0.620543 0.554272 -0.000609 -0.000247 -0.000558 21 H 3.936515 0.216059 1.020132 0.000688 0.000276 0.000459 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 21 xyz: 3(-) wall time: 55482.6 date: Sat Jul 28 04:19:16 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 55484.1 Time prior to 1st pass: 55484.1 Total DFT energy = -969.525352566421 One electron energy = -4405.877366996348 Coulomb energy = 2014.314520030095 Exchange-Corr. energy = -134.541583267720 Nuclear repulsion energy = 1556.579077667552 Numeric. integr. density = 150.000011376848 Total iterative time = 246.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000009 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000010 0.000013 0.000008 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000014 0.000003 0.000027 12 C 0.502343 3.710568 -0.021173 0.000002 0.000036 0.000017 13 N 2.703159 4.824009 0.232455 0.000001 -0.000016 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000065 0.000006 -0.000026 16 C -2.218827 -0.119339 -0.637276 0.000012 -0.000009 -0.000055 17 C -2.530114 -2.719454 -0.638419 -0.000005 -0.000017 0.000049 18 C -0.504404 -4.279826 -0.019784 0.000008 0.000018 -0.000119 19 C 1.832246 -3.216824 0.577856 -0.000010 -0.000019 -0.000066 20 C 2.132226 -0.620543 0.554272 0.000621 0.000253 0.000560 21 H 3.936515 0.216059 1.000132 -0.000689 -0.000264 -0.000439 22 H -3.822607 1.040044 -1.149034 0.000000 0.000000 0.000000 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 22 xyz: 1(+) wall time: 55862.2 date: Sat Jul 28 04:25:36 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 55863.8 Time prior to 1st pass: 55863.8 Total DFT energy = -969.525342589148 One electron energy = -4405.913782771716 Coulomb energy = 2014.333475711354 Exchange-Corr. energy = -134.542728386596 Nuclear repulsion energy = 1556.597692857810 Numeric. integr. density = 150.000011841384 Total iterative time = 250.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000004 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 -0.000013 -0.000033 5 C 2.221421 7.383301 0.157717 -0.000003 0.000015 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000002 0.000008 0.000032 12 C 0.502343 3.710568 -0.021173 -0.000003 0.000063 -0.000007 13 N 2.703159 4.824009 0.232455 0.000004 -0.000019 0.000003 14 H -3.288953 5.030740 -0.395342 0.000012 -0.000016 -0.000013 15 C 0.109887 0.975139 -0.040737 -0.000170 0.000150 -0.000059 16 C -2.218827 -0.119339 -0.637276 -0.002298 0.001243 -0.000614 17 C -2.530114 -2.719454 -0.638419 0.000055 -0.000051 0.000045 18 C -0.504404 -4.279826 -0.019784 0.000012 0.000012 -0.000060 19 C 1.832246 -3.216824 0.577856 -0.000006 -0.000021 -0.000016 20 C 2.132226 -0.620543 0.554272 -0.000025 -0.000036 -0.000022 21 H 3.936515 0.216059 1.010132 -0.000012 0.000016 0.000003 22 H -3.812607 1.040044 -1.149034 0.002408 -0.001336 0.000679 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 22 xyz: 1(-) wall time: 56246.8 date: Sat Jul 28 04:32:01 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 56248.4 Time prior to 1st pass: 56248.4 Total DFT energy = -969.525343235180 One electron energy = -4405.811780356158 Coulomb energy = 2014.280746446557 Exchange-Corr. energy = -134.539547521005 Nuclear repulsion energy = 1556.545238195426 Numeric. integr. density = 150.000010809198 Total iterative time = 247.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000009 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000016 -0.000038 5 C 2.221421 7.383301 0.157717 -0.000010 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000021 -0.000007 0.000023 12 C 0.502343 3.710568 -0.021173 0.000021 0.000012 -0.000021 13 N 2.703159 4.824009 0.232455 -0.000005 -0.000017 -0.000001 14 H -3.288953 5.030740 -0.395342 -0.000003 0.000012 -0.000001 15 C 0.109887 0.975139 -0.040737 0.000165 -0.000211 0.000064 16 C -2.218827 -0.119339 -0.637276 0.002235 -0.001191 0.000591 17 C -2.530114 -2.719454 -0.638419 -0.000054 0.000013 0.000031 18 C -0.504404 -4.279826 -0.019784 -0.000028 0.000041 -0.000031 19 C 1.832246 -3.216824 0.577856 -0.000004 -0.000005 -0.000022 20 C 2.132226 -0.620543 0.554272 0.000042 0.000045 0.000031 21 H 3.936515 0.216059 1.010132 0.000004 -0.000007 0.000009 22 H -3.832607 1.040044 -1.149034 -0.002350 0.001306 -0.000669 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 22 xyz: 2(+) wall time: 56627.9 date: Sat Jul 28 04:38:22 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 56629.7 Time prior to 1st pass: 56629.7 Total DFT energy = -969.525346824104 One electron energy = -4405.841056432679 Coulomb energy = 2014.295004611695 Exchange-Corr. energy = -134.540001826303 Nuclear repulsion energy = 1556.560706823182 Numeric. integr. density = 150.000010657588 Total iterative time = 247.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000010 0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000012 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000014 -0.000012 0.000025 12 C 0.502343 3.710568 -0.021173 0.000013 0.000038 -0.000016 13 N 2.703159 4.824009 0.232455 0.000002 -0.000014 0.000001 14 H -3.288953 5.030740 -0.395342 -0.000004 -0.000021 -0.000013 15 C 0.109887 0.975139 -0.040737 -0.000093 0.000082 -0.000025 16 C -2.218827 -0.119339 -0.637276 0.001177 -0.001458 0.000386 17 C -2.530114 -2.719454 -0.638419 0.000270 -0.000174 0.000124 18 C -0.504404 -4.279826 -0.019784 -0.000031 -0.000014 -0.000048 19 C 1.832246 -3.216824 0.577856 -0.000012 -0.000019 -0.000022 20 C 2.132226 -0.620543 0.554272 -0.000020 0.000001 0.000001 21 H 3.936515 0.216059 1.010132 -0.000010 0.000008 0.000004 22 H -3.822607 1.050044 -1.149034 -0.001301 0.001588 -0.000430 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 22 xyz: 2(-) wall time: 57011.7 date: Sat Jul 28 04:44:46 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 57013.3 Time prior to 1st pass: 57013.3 Total DFT energy = -969.525346924856 One electron energy = -4405.884439918078 Coulomb energy = 2014.319180353847 Exchange-Corr. energy = -134.542266901369 Nuclear repulsion energy = 1556.582179540744 Numeric. integr. density = 150.000011979517 Total iterative time = 251.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000017 0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000016 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000002 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000010 0.000012 0.000030 12 C 0.502343 3.710568 -0.021173 0.000005 0.000036 -0.000013 13 N 2.703159 4.824009 0.232455 -0.000003 -0.000022 0.000001 14 H -3.288953 5.030740 -0.395342 0.000013 0.000017 -0.000001 15 C 0.109887 0.975139 -0.040737 0.000092 -0.000146 0.000032 16 C -2.218827 -0.119339 -0.637276 -0.001224 0.001473 -0.000397 17 C -2.530114 -2.719454 -0.638419 -0.000271 0.000139 -0.000049 18 C -0.504404 -4.279826 -0.019784 0.000015 0.000068 -0.000043 19 C 1.832246 -3.216824 0.577856 0.000002 -0.000007 -0.000017 20 C 2.132226 -0.620543 0.554272 0.000038 0.000008 0.000009 21 H 3.936515 0.216059 1.010132 0.000001 0.000000 0.000007 22 H -3.822607 1.030044 -1.149034 0.001341 -0.001580 0.000427 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 22 xyz: 3(+) wall time: 57398.6 date: Sat Jul 28 04:51:12 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 57400.3 Time prior to 1st pass: 57400.3 Total DFT energy = -969.525352584564 One electron energy = -4405.879019596848 Coulomb energy = 2014.315480469980 Exchange-Corr. energy = -134.541642562977 Nuclear repulsion energy = 1556.579829105281 Numeric. integr. density = 150.000011166592 Total iterative time = 248.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000015 -0.000003 -0.000039 5 C 2.221421 7.383301 0.157717 -0.000005 0.000013 0.000007 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000037 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000003 0.000027 12 C 0.502343 3.710568 -0.021173 0.000014 0.000039 -0.000045 13 N 2.703159 4.824009 0.232455 0.000004 -0.000016 0.000000 14 H -3.288953 5.030740 -0.395342 0.000003 -0.000012 0.000003 15 C 0.109887 0.975139 -0.040737 -0.000048 0.000022 0.000015 16 C -2.218827 -0.119339 -0.637276 -0.000620 0.000399 -0.000543 17 C -2.530114 -2.719454 -0.638419 -0.000002 -0.000021 0.000076 18 C -0.504404 -4.279826 -0.019784 -0.000022 0.000024 0.000024 19 C 1.832246 -3.216824 0.577856 -0.000001 -0.000014 -0.000029 20 C 2.132226 -0.620543 0.554272 -0.000018 -0.000004 0.000061 21 H 3.936515 0.216059 1.010132 -0.000006 0.000008 0.000008 22 H -3.822607 1.040044 -1.139034 0.000681 -0.000419 0.000437 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 22 xyz: 3(-) wall time: 57782.3 date: Sat Jul 28 04:57:36 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 57784.1 Time prior to 1st pass: 57784.1 Total DFT energy = -969.525352550668 One electron energy = -4405.846269517509 Coulomb energy = 2014.298603746653 Exchange-Corr. energy = -134.540618794252 Nuclear repulsion energy = 1556.562932014440 Numeric. integr. density = 150.000011508465 Total iterative time = 247.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000008 0.000010 4 C -0.392322 7.814902 -0.153234 0.000012 0.000006 -0.000032 5 C 2.221421 7.383301 0.157717 -0.000008 0.000015 0.000003 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000035 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000002 0.000028 12 C 0.502343 3.710568 -0.021173 0.000004 0.000036 0.000016 13 N 2.703159 4.824009 0.232455 -0.000005 -0.000021 0.000002 14 H -3.288953 5.030740 -0.395342 0.000006 0.000009 -0.000017 15 C 0.109887 0.975139 -0.040737 0.000043 -0.000083 -0.000010 16 C -2.218827 -0.119339 -0.637276 0.000604 -0.000394 0.000549 17 C -2.530114 -2.719454 -0.638419 0.000002 -0.000015 -0.000000 18 C -0.504404 -4.279826 -0.019784 0.000006 0.000029 -0.000115 19 C 1.832246 -3.216824 0.577856 -0.000009 -0.000012 -0.000010 20 C 2.132226 -0.620543 0.554272 0.000035 0.000013 -0.000051 21 H 3.936515 0.216059 1.010132 -0.000002 0.000001 0.000003 22 H -3.822607 1.040044 -1.159034 -0.000669 0.000436 -0.000457 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000000 0.000000 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 23 xyz: 1(+) wall time: 58167.4 date: Sat Jul 28 05:04:01 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 58169.0 Time prior to 1st pass: 58169.0 Total DFT energy = -969.525339624901 One electron energy = -4405.916998086276 Coulomb energy = 2014.334843098859 Exchange-Corr. energy = -134.542917030402 Nuclear repulsion energy = 1556.599732392918 Numeric. integr. density = 150.000011209742 Total iterative time = 247.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000010 0.000039 -0.000016 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000020 -0.000027 -0.000010 16 C -2.218827 -0.119339 -0.637276 0.000007 0.000009 -0.000004 17 C -2.530114 -2.719454 -0.638419 -0.002888 -0.001024 -0.000632 18 C -0.504404 -4.279826 -0.019784 -0.000178 -0.000100 -0.000099 19 C 1.832246 -3.216824 0.577856 -0.000022 0.000025 -0.000040 20 C 2.132226 -0.620543 0.554272 0.000011 0.000011 0.000008 21 H 3.936515 0.216059 1.010132 -0.000004 0.000004 0.000007 22 H -3.822607 1.040044 -1.149034 0.000013 0.000005 0.000007 23 H -4.331416 -3.530002 -1.104182 0.003024 0.001111 0.000710 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 23 xyz: 1(-) wall time: 58544.7 date: Sat Jul 28 05:10:19 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 58546.3 Time prior to 1st pass: 58546.3 Total DFT energy = -969.525340081223 One electron energy = -4405.808626886359 Coulomb energy = 2014.279413688343 Exchange-Corr. energy = -134.539363341460 Nuclear repulsion energy = 1556.543236458253 Numeric. integr. density = 150.000011481082 Total iterative time = 257.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000008 0.000036 -0.000013 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000019 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000021 -0.000032 0.000015 16 C -2.218827 -0.119339 -0.637276 -0.000027 -0.000001 0.000002 17 C -2.530114 -2.719454 -0.638419 0.002816 0.000945 0.000683 18 C -0.504404 -4.279826 -0.019784 0.000162 0.000152 0.000008 19 C 1.832246 -3.216824 0.577856 0.000013 -0.000051 0.000001 20 C 2.132226 -0.620543 0.554272 0.000007 -0.000002 0.000002 21 H 3.936515 0.216059 1.010132 -0.000005 0.000005 0.000004 22 H -3.822607 1.040044 -1.149034 0.000000 0.000009 -0.000018 23 H -4.351416 -3.530002 -1.104182 -0.002957 -0.001055 -0.000706 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 23 xyz: 2(+) wall time: 58945.7 date: Sat Jul 28 05:17:00 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 58947.3 Time prior to 1st pass: 58947.3 Total DFT energy = -969.525349278151 One electron energy = -4405.871581994289 Coulomb energy = 2014.312210065099 Exchange-Corr. energy = -134.541901221150 Nuclear repulsion energy = 1556.575923872188 Numeric. integr. density = 150.000011077660 Total iterative time = 258.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000008 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000001 0.000028 12 C 0.502343 3.710568 -0.021173 -0.000004 0.000043 -0.000018 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000024 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000004 -0.000085 0.000009 16 C -2.218827 -0.119339 -0.637276 -0.000301 -0.000080 -0.000076 17 C -2.530114 -2.719454 -0.638419 -0.001007 -0.001047 -0.000227 18 C -0.504404 -4.279826 -0.019784 0.000170 0.000141 0.000003 19 C 1.832246 -3.216824 0.577856 0.000025 -0.000035 -0.000006 20 C 2.132226 -0.620543 0.554272 0.000015 -0.000004 0.000006 21 H 3.936515 0.216059 1.010132 -0.000005 0.000005 0.000005 22 H -3.822607 1.040044 -1.149034 0.000010 0.000019 -0.000008 23 H -4.341416 -3.520002 -1.104182 0.001087 0.001084 0.000257 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 23 xyz: 2(-) wall time: 59332.5 date: Sat Jul 28 05:23:26 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 59333.9 Time prior to 1st pass: 59333.9 Total DFT energy = -969.525349525785 One electron energy = -4405.853857839560 Coulomb energy = 2014.301949672763 Exchange-Corr. energy = -134.540363353821 Nuclear repulsion energy = 1556.566921994832 Numeric. integr. density = 150.000011616892 Total iterative time = 249.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000005 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000023 0.000033 -0.000011 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000013 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000005 0.000023 -0.000003 16 C -2.218827 -0.119339 -0.637276 0.000277 0.000086 0.000073 17 C -2.530114 -2.719454 -0.638419 0.000998 0.001017 0.000301 18 C -0.504404 -4.279826 -0.019784 -0.000185 -0.000087 -0.000094 19 C 1.832246 -3.216824 0.577856 -0.000035 0.000009 -0.000033 20 C 2.132226 -0.620543 0.554272 0.000004 0.000013 0.000004 21 H 3.936515 0.216059 1.010132 -0.000004 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000003 -0.000004 -0.000004 23 H -4.341416 -3.540002 -1.104182 -0.001079 -0.001075 -0.000275 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 23 xyz: 3(+) wall time: 59717.4 date: Sat Jul 28 05:29:51 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 59719.9 Time prior to 1st pass: 59719.9 Total DFT energy = -969.525352743688 One electron energy = -4405.881398362765 Coulomb energy = 2014.316488141576 Exchange-Corr. energy = -134.541613972924 Nuclear repulsion energy = 1556.581171450425 Numeric. integr. density = 150.000011542297 Total iterative time = 253.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000013 0.000004 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000008 0.000038 -0.000010 13 N 2.703159 4.824009 0.232455 0.000000 -0.000018 -0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000013 -0.000026 0.000071 16 C -2.218827 -0.119339 -0.637276 -0.000015 0.000007 0.000032 17 C -2.530114 -2.719454 -0.638419 -0.000625 -0.000272 -0.000484 18 C -0.504404 -4.279826 -0.019784 -0.000073 -0.000009 -0.000017 19 C 1.832246 -3.216824 0.577856 -0.000027 0.000001 0.000032 20 C 2.132226 -0.620543 0.554272 0.000013 0.000007 -0.000005 21 H 3.936515 0.216059 1.010132 -0.000002 0.000004 -0.000001 22 H -3.822607 1.040044 -1.149034 0.000021 0.000004 -0.000046 23 H -4.341416 -3.530002 -1.094182 0.000704 0.000272 0.000417 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 23 xyz: 3(-) wall time: 60110.5 date: Sat Jul 28 05:36:24 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 60112.0 Time prior to 1st pass: 60112.0 Total DFT energy = -969.525352537205 One electron energy = -4405.843901501008 Coulomb energy = 2014.297604042829 Exchange-Corr. energy = -134.540647449547 Nuclear repulsion energy = 1556.561592370520 Numeric. integr. density = 150.000011141519 Total iterative time = 245.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000015 0.000006 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000010 0.000037 -0.000019 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000019 0.000003 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000012 -0.000034 -0.000065 16 C -2.218827 -0.119339 -0.637276 -0.000006 0.000001 -0.000035 17 C -2.530114 -2.719454 -0.638419 0.000632 0.000239 0.000568 18 C -0.504404 -4.279826 -0.019784 0.000057 0.000062 -0.000073 19 C 1.832246 -3.216824 0.577856 0.000018 -0.000027 -0.000071 20 C 2.132226 -0.620543 0.554272 0.000005 0.000003 0.000015 21 H 3.936515 0.216059 1.010132 -0.000007 0.000005 0.000012 22 H -3.822607 1.040044 -1.149034 -0.000008 0.000010 0.000034 23 H -4.341416 -3.530002 -1.114182 -0.000713 -0.000260 -0.000447 24 H 3.410574 -4.420021 1.044284 0.000000 0.000000 0.000000 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 24 xyz: 1(+) wall time: 60493.1 date: Sat Jul 28 05:42:47 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 60494.6 Time prior to 1st pass: 60494.6 Total DFT energy = -969.525342918700 One electron energy = -4405.812033129608 Coulomb energy = 2014.281337924627 Exchange-Corr. energy = -134.539581315303 Nuclear repulsion energy = 1556.544933601584 Numeric. integr. density = 150.000011411307 Total iterative time = 252.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000002 0.000028 12 C 0.502343 3.710568 -0.021173 0.000013 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000015 -0.000050 -0.000011 16 C -2.218827 -0.119339 -0.637276 -0.000010 -0.000004 0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000034 -0.000053 0.000016 18 C -0.504404 -4.279826 -0.019784 -0.000175 0.000216 -0.000109 19 C 1.832246 -3.216824 0.577856 -0.002300 0.001247 -0.000585 20 C 2.132226 -0.620543 0.554272 0.000086 -0.000032 0.000018 21 H 3.936515 0.216059 1.010132 0.000001 0.000008 0.000018 22 H -3.822607 1.040044 -1.149034 0.000007 0.000008 -0.000004 23 H -4.341416 -3.530002 -1.104182 -0.000008 0.000016 -0.000014 24 H 3.420574 -4.420021 1.044284 0.002390 -0.001368 0.000621 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 24 xyz: 1(-) wall time: 60879.1 date: Sat Jul 28 05:49:13 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 60880.7 Time prior to 1st pass: 60880.7 Total DFT energy = -969.525342609673 One electron energy = -4405.913530813430 Coulomb energy = 2014.332887570155 Exchange-Corr. energy = -134.542694208036 Nuclear repulsion energy = 1556.597994841638 Numeric. integr. density = 150.000011279003 Total iterative time = 253.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000001 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000005 0.000039 -0.000015 13 N 2.703159 4.824009 0.232455 0.000000 -0.000019 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000016 -0.000012 0.000017 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000013 -0.000004 17 C -2.530114 -2.719454 -0.638419 0.000033 0.000016 0.000060 18 C -0.504404 -4.279826 -0.019784 0.000161 -0.000164 0.000019 19 C 1.832246 -3.216824 0.577856 0.002330 -0.001317 0.000564 20 C 2.132226 -0.620543 0.554272 -0.000070 0.000043 -0.000008 21 H 3.936515 0.216059 1.010132 -0.000009 0.000000 -0.000007 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000008 23 H -4.341416 -3.530002 -1.104182 0.000007 -0.000003 -0.000007 24 H 3.400574 -4.420021 1.044284 -0.002427 0.001416 -0.000632 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 24 xyz: 2(+) wall time: 61268.8 date: Sat Jul 28 05:55:43 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 61270.4 Time prior to 1st pass: 61270.4 Total DFT energy = -969.525346340325 One electron energy = -4405.883723994307 Coulomb energy = 2014.318424113262 Exchange-Corr. energy = -134.542288608345 Nuclear repulsion energy = 1556.582242149065 Numeric. integr. density = 150.000011087452 Total iterative time = 254.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000015 0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000014 -0.000004 0.000027 12 C 0.502343 3.710568 -0.021173 0.000024 0.000039 -0.000011 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000019 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000019 -0.000079 0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000018 -0.000001 -0.000003 17 C -2.530114 -2.719454 -0.638419 -0.000029 -0.000025 0.000030 18 C -0.504404 -4.279826 -0.019784 -0.000122 0.000136 -0.000081 19 C 1.832246 -3.216824 0.577856 0.001311 -0.001583 0.000394 20 C 2.132226 -0.620543 0.554272 0.000263 -0.000138 0.000079 21 H 3.936515 0.216059 1.010132 -0.000007 0.000016 0.000004 22 H -3.822607 1.040044 -1.149034 0.000007 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000007 0.000011 -0.000012 24 H 3.410574 -4.410021 1.044284 -0.001405 0.001667 -0.000424 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 24 xyz: 2(-) wall time: 61655.4 date: Sat Jul 28 06:02:09 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 61657.0 Time prior to 1st pass: 61657.0 Total DFT energy = -969.525346671244 One electron energy = -4405.841779597999 Coulomb energy = 2014.295769115869 Exchange-Corr. energy = -134.539980883630 Nuclear repulsion energy = 1556.560644694515 Numeric. integr. density = 150.000011618100 Total iterative time = 254.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000012 0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000010 0.000005 0.000028 12 C 0.502343 3.710568 -0.021173 -0.000006 0.000036 -0.000018 13 N 2.703159 4.824009 0.232455 0.000001 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000017 0.000017 0.000004 16 C -2.218827 -0.119339 -0.637276 -0.000002 0.000010 0.000001 17 C -2.530114 -2.719454 -0.638419 0.000029 -0.000012 0.000046 18 C -0.504404 -4.279826 -0.019784 0.000104 -0.000082 -0.000010 19 C 1.832246 -3.216824 0.577856 -0.001292 0.001549 -0.000424 20 C 2.132226 -0.620543 0.554272 -0.000244 0.000147 -0.000069 21 H 3.936515 0.216059 1.010132 -0.000002 -0.000007 0.000007 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000006 0.000001 -0.000008 24 H 3.410574 -4.430021 1.044284 0.001379 -0.001653 0.000423 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 24 xyz: 3(+) wall time: 62045.3 date: Sat Jul 28 06:08:39 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 62046.9 Time prior to 1st pass: 62046.9 Total DFT energy = -969.525352592055 One electron energy = -4405.844247020641 Coulomb energy = 2014.297769611128 Exchange-Corr. energy = -134.540646817304 Nuclear repulsion energy = 1556.561771634762 Numeric. integr. density = 150.000011154022 Total iterative time = 242.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 -0.000000 0.000025 12 C 0.502343 3.710568 -0.021173 0.000009 0.000038 -0.000012 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000018 -0.000029 0.000076 16 C -2.218827 -0.119339 -0.637276 -0.000006 0.000003 -0.000010 17 C -2.530114 -2.719454 -0.638419 -0.000024 -0.000027 0.000090 18 C -0.504404 -4.279826 -0.019784 -0.000063 0.000073 -0.000018 19 C 1.832246 -3.216824 0.577856 -0.000554 0.000385 -0.000560 20 C 2.132226 -0.620543 0.554272 0.000001 0.000002 0.000044 21 H 3.936515 0.216059 1.010132 0.000010 0.000003 -0.000037 22 H -3.822607 1.040044 -1.149034 0.000009 0.000007 -0.000014 23 H -4.341416 -3.530002 -1.104182 -0.000003 0.000009 -0.000008 24 H 3.410574 -4.420021 1.054284 0.000630 -0.000423 0.000443 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 24 xyz: 3(-) wall time: 62426.1 date: Sat Jul 28 06:15:00 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 62427.6 Time prior to 1st pass: 62427.6 Total DFT energy = -969.525352652457 One electron energy = -4405.881050762653 Coulomb energy = 2014.316321616916 Exchange-Corr. energy = -134.541615121921 Nuclear repulsion energy = 1556.580991615202 Numeric. integr. density = 150.000011534890 Total iterative time = 251.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000001 0.000030 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000017 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000019 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000016 -0.000033 -0.000070 16 C -2.218827 -0.119339 -0.637276 -0.000015 0.000006 0.000008 17 C -2.530114 -2.719454 -0.638419 0.000024 -0.000010 -0.000015 18 C -0.504404 -4.279826 -0.019784 0.000048 -0.000019 -0.000072 19 C 1.832246 -3.216824 0.577856 0.000539 -0.000407 0.000513 20 C 2.132226 -0.620543 0.554272 0.000016 0.000007 -0.000035 21 H 3.936515 0.216059 1.010132 -0.000019 0.000006 0.000049 22 H -3.822607 1.040044 -1.149034 0.000004 0.000008 0.000002 23 H -4.341416 -3.530002 -1.104182 0.000002 0.000004 -0.000013 24 H 3.410574 -4.420021 1.034284 -0.000622 0.000424 -0.000428 25 N -0.820235 -6.949360 0.003531 0.000000 0.000000 0.000000 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 25 xyz: 1(+) wall time: 62810.8 date: Sat Jul 28 06:21:25 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 62812.3 Time prior to 1st pass: 62812.3 Total DFT energy = -969.525331720572 One electron energy = -4405.867181915912 Coulomb energy = 2014.309775273622 Exchange-Corr. energy = -134.541063823853 Nuclear repulsion energy = 1556.573138745571 Numeric. integr. density = 150.000011296941 Total iterative time = 287.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 -0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000015 0.000006 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000009 -0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000008 0.000042 -0.000012 13 N 2.703159 4.824009 0.232455 0.000001 -0.000020 0.000000 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000009 -0.000036 0.000011 16 C -2.218827 -0.119339 -0.637276 -0.000054 0.000009 -0.000040 17 C -2.530114 -2.719454 -0.638419 0.000106 0.000293 0.000047 18 C -0.504404 -4.279826 -0.019784 -0.001162 -0.000098 0.000070 19 C 1.832246 -3.216824 0.577856 -0.000002 -0.000430 -0.000005 20 C 2.132226 -0.620543 0.554272 -0.000049 0.000020 -0.000032 21 H 3.936515 0.216059 1.010132 -0.000003 -0.000010 0.000005 22 H -3.822607 1.040044 -1.149034 0.000009 0.000021 -0.000007 23 H -4.341416 -3.530002 -1.104182 0.000013 -0.000006 0.000010 24 H 3.410574 -4.420021 1.044284 0.000021 0.000015 0.000022 25 N -0.810235 -6.949360 0.003531 0.004581 0.000242 -0.001527 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 25 xyz: 1(-) wall time: 63235.6 date: Sat Jul 28 06:28:29 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 63238.8 Time prior to 1st pass: 63238.8 Total DFT energy = -969.525332301339 One electron energy = -4405.858374064880 Coulomb energy = 2014.304475189619 Exchange-Corr. energy = -134.541223647689 Nuclear repulsion energy = 1556.569790221612 Numeric. integr. density = 150.000011387470 Total iterative time = 307.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000008 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000006 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000004 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000014 0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000010 0.000033 -0.000016 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000016 0.000002 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000011 -0.000026 -0.000005 16 C -2.218827 -0.119339 -0.637276 0.000033 -0.000000 0.000038 17 C -2.530114 -2.719454 -0.638419 -0.000106 -0.000330 0.000030 18 C -0.504404 -4.279826 -0.019784 0.001147 0.000154 -0.000160 19 C 1.832246 -3.216824 0.577856 -0.000009 0.000402 -0.000034 20 C 2.132226 -0.620543 0.554272 0.000067 -0.000011 0.000041 21 H 3.936515 0.216059 1.010132 -0.000006 0.000019 0.000006 22 H -3.822607 1.040044 -1.149034 0.000004 -0.000006 -0.000005 23 H -4.341416 -3.530002 -1.104182 -0.000015 0.000019 -0.000031 24 H 3.410574 -4.420021 1.044284 -0.000017 -0.000009 -0.000015 25 N -0.830235 -6.949360 0.003531 -0.004534 -0.000345 0.001721 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 25 xyz: 2(+) wall time: 63684.9 date: Sat Jul 28 06:35:59 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 63686.5 Time prior to 1st pass: 63686.5 Total DFT energy = -969.525319614735 One electron energy = -4405.904838074897 Coulomb energy = 2014.331925395019 Exchange-Corr. energy = -134.540518053348 Nuclear repulsion energy = 1556.588111118491 Numeric. integr. density = 150.000011203618 Total iterative time = 295.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000002 -0.000004 -0.000011 2 C 0.257144 12.236696 -0.094139 -0.000002 -0.000009 -0.000016 3 C -1.419619 10.230156 -0.281928 -0.000008 0.000003 0.000011 4 C -0.392322 7.814902 -0.153234 0.000017 -0.000009 -0.000034 5 C 2.221421 7.383301 0.157717 -0.000010 0.000012 0.000003 6 C 3.875455 9.430979 0.338372 0.000002 -0.000005 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000001 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000001 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000010 -0.000005 0.000027 12 C 0.502343 3.710568 -0.021173 0.000012 0.000074 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000008 -0.000030 0.000002 14 H -3.288953 5.030740 -0.395342 0.000002 0.000001 -0.000008 15 C 0.109887 0.975139 -0.040737 0.000000 -0.000076 0.000003 16 C -2.218827 -0.119339 -0.637276 0.000043 0.000041 -0.000007 17 C -2.530114 -2.719454 -0.638419 0.000035 -0.000474 0.000043 18 C -0.504404 -4.279826 -0.019784 -0.000138 -0.002228 -0.000046 19 C 1.832246 -3.216824 0.577856 -0.000144 -0.000361 -0.000018 20 C 2.132226 -0.620543 0.554272 -0.000029 0.000056 0.000018 21 H 3.936515 0.216059 1.010132 -0.000005 -0.000006 0.000004 22 H -3.822607 1.040044 -1.149034 0.000007 -0.000009 -0.000004 23 H -4.341416 -3.530002 -1.104182 -0.000014 0.000024 -0.000007 24 H 3.410574 -4.420021 1.044284 0.000012 0.000014 -0.000005 25 N -0.820235 -6.939360 0.003531 0.000339 0.007100 0.000227 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 25 xyz: 2(-) wall time: 64122.3 date: Sat Jul 28 06:43:16 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 64123.8 Time prior to 1st pass: 64123.8 Total DFT energy = -969.525319001707 One electron energy = -4405.821855988056 Coulomb energy = 2014.282888528706 Exchange-Corr. energy = -134.541787458086 Nuclear repulsion energy = 1556.555435915730 Numeric. integr. density = 150.000011476590 Total iterative time = 302.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000013 0.000012 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000015 0.000007 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000003 -0.000017 0.000010 4 C -0.392322 7.814902 -0.153234 0.000011 0.000012 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000004 0.000016 0.000007 6 C 3.875455 9.430979 0.338372 -0.000007 -0.000019 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000004 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000002 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 0.000006 0.000028 12 C 0.502343 3.710568 -0.021173 0.000006 0.000002 -0.000015 13 N 2.703159 4.824009 0.232455 0.000007 -0.000007 0.000000 14 H -3.288953 5.030740 -0.395342 0.000007 -0.000005 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000002 0.000012 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000063 -0.000031 0.000004 17 C -2.530114 -2.719454 -0.638419 -0.000032 0.000429 0.000034 18 C -0.504404 -4.279826 -0.019784 0.000112 0.002192 -0.000045 19 C 1.832246 -3.216824 0.577856 0.000129 0.000329 -0.000021 20 C 2.132226 -0.620543 0.554272 0.000047 -0.000046 -0.000008 21 H 3.936515 0.216059 1.010132 -0.000006 0.000014 0.000007 22 H -3.822607 1.040044 -1.149034 0.000007 0.000022 -0.000008 23 H -4.341416 -3.530002 -1.104182 0.000011 -0.000010 -0.000014 24 H 3.410574 -4.420021 1.044284 -0.000009 -0.000008 0.000012 25 N -0.820235 -6.959360 0.003531 -0.000248 -0.007096 -0.000050 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 25 xyz: 3(+) wall time: 64563.9 date: Sat Jul 28 06:50:38 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 64565.3 Time prior to 1st pass: 64565.3 Total DFT energy = -969.525345456164 One electron energy = -4405.861967925155 Coulomb energy = 2014.306688050263 Exchange-Corr. energy = -134.541133913628 Nuclear repulsion energy = 1556.571068332355 Numeric. integr. density = 150.000011348642 Total iterative time = 291.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000013 0.000004 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000028 12 C 0.502343 3.710568 -0.021173 0.000014 0.000037 -0.000026 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000017 0.000003 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000014 -0.000032 -0.000004 16 C -2.218827 -0.119339 -0.637276 -0.000042 -0.000003 0.000065 17 C -2.530114 -2.719454 -0.638419 -0.000002 0.000058 0.000086 18 C -0.504404 -4.279826 -0.019784 0.000178 0.000023 -0.000576 19 C 1.832246 -3.216824 0.577856 -0.000021 -0.000081 0.000031 20 C 2.132226 -0.620543 0.554272 -0.000020 0.000019 0.000070 21 H 3.936515 0.216059 1.010132 -0.000005 0.000003 0.000005 22 H -3.822607 1.040044 -1.149034 0.000006 0.000010 -0.000005 23 H -4.341416 -3.530002 -1.104182 0.000014 0.000003 -0.000055 24 H 3.410574 -4.420021 1.044284 0.000016 0.000002 -0.000039 25 N -0.820235 -6.949360 0.013531 -0.001591 0.000107 0.001776 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 25 xyz: 3(-) wall time: 64992.2 date: Sat Jul 28 06:57:46 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 64994.0 Time prior to 1st pass: 64994.0 Total DFT energy = -969.525347316242 One electron energy = -4405.862048956547 Coulomb energy = 2014.306789157742 Exchange-Corr. energy = -134.541121723435 Nuclear repulsion energy = 1556.571034205998 Numeric. integr. density = 150.000011337722 Total iterative time = 292.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000006 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000004 0.000038 -0.000003 13 N 2.703159 4.824009 0.232455 0.000001 -0.000020 -0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000015 -0.000029 0.000010 16 C -2.218827 -0.119339 -0.637276 0.000021 0.000012 -0.000067 17 C -2.530114 -2.719454 -0.638419 0.000001 -0.000095 -0.000010 18 C -0.504404 -4.279826 -0.019784 -0.000193 0.000036 0.000485 19 C 1.832246 -3.216824 0.577856 0.000011 0.000054 -0.000069 20 C 2.132226 -0.620543 0.554272 0.000037 -0.000010 -0.000060 21 H 3.936515 0.216059 1.010132 -0.000004 0.000007 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000005 -0.000007 23 H -4.341416 -3.530002 -1.104182 -0.000017 0.000011 0.000034 24 H 3.410574 -4.420021 1.044284 -0.000013 0.000003 0.000047 25 N -0.820235 -6.949360 -0.006469 0.001658 -0.000170 -0.001590 26 C -2.913699 -8.237663 1.024789 0.000000 0.000000 0.000000 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 26 xyz: 1(+) wall time: 65427.6 date: Sat Jul 28 07:05:01 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 65429.2 Time prior to 1st pass: 65429.2 Total DFT energy = -969.525318248492 One electron energy = -4405.938679041425 Coulomb energy = 2014.340648994983 Exchange-Corr. energy = -134.539961144996 Nuclear repulsion energy = 1556.612672942945 Numeric. integr. density = 150.000011357478 Total iterative time = 286.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000012 0.000010 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000014 0.000006 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000003 -0.000015 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000013 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000018 0.000006 6 C 3.875455 9.430979 0.338372 -0.000007 -0.000018 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000002 -0.000000 0.000002 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000014 0.000003 0.000028 12 C 0.502343 3.710568 -0.021173 0.000012 0.000018 -0.000017 13 N 2.703159 4.824009 0.232455 0.000000 -0.000014 0.000001 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000003 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000012 -0.000012 -0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000024 0.000015 0.000013 17 C -2.530114 -2.719454 -0.638419 0.000020 0.000029 0.000060 18 C -0.504404 -4.279826 -0.019784 0.000022 -0.000289 -0.000080 19 C 1.832246 -3.216824 0.577856 0.000017 0.000068 -0.000007 20 C 2.132226 -0.620543 0.554272 0.000013 -0.000015 0.000006 21 H 3.936515 0.216059 1.010132 -0.000003 0.000009 0.000005 22 H -3.822607 1.040044 -1.149034 0.000005 0.000015 -0.000008 23 H -4.341416 -3.530002 -1.104182 -0.000006 0.000022 -0.000042 24 H 3.410574 -4.420021 1.044284 -0.000005 -0.000001 -0.000000 25 N -0.820235 -6.949360 0.003531 -0.001115 -0.000298 0.000330 26 C -2.903699 -8.237663 1.024789 0.007257 -0.001855 -0.002825 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 26 xyz: 1(-) wall time: 65854.0 date: Sat Jul 28 07:12:08 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 65855.7 Time prior to 1st pass: 65855.7 Total DFT energy = -969.525318496084 One electron energy = -4405.787552778394 Coulomb energy = 2014.273938050973 Exchange-Corr. energy = -134.542348520643 Nuclear repulsion energy = 1556.530644751980 Numeric. integr. density = 150.000011338836 Total iterative time = 281.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000001 -0.000002 -0.000011 2 C 0.257144 12.236696 -0.094139 -0.000001 -0.000008 -0.000016 3 C -1.419619 10.230156 -0.281928 -0.000008 0.000001 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 -0.000009 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000008 0.000010 0.000004 6 C 3.875455 9.430979 0.338372 0.000001 -0.000005 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000009 -0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000006 0.000057 -0.000012 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000023 0.000001 14 H -3.288953 5.030740 -0.395342 0.000002 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000011 -0.000050 0.000009 16 C -2.218827 -0.119339 -0.637276 0.000003 -0.000006 -0.000016 17 C -2.530114 -2.719454 -0.638419 -0.000019 -0.000066 0.000016 18 C -0.504404 -4.279826 -0.019784 -0.000038 0.000344 -0.000009 19 C 1.832246 -3.216824 0.577856 -0.000027 -0.000095 -0.000031 20 C 2.132226 -0.620543 0.554272 0.000006 0.000025 0.000003 21 H 3.936515 0.216059 1.010132 -0.000006 -0.000000 0.000007 22 H -3.822607 1.040044 -1.149034 0.000008 -0.000000 -0.000004 23 H -4.341416 -3.530002 -1.104182 0.000005 -0.000010 0.000021 24 H 3.410574 -4.420021 1.044284 0.000009 0.000007 0.000008 25 N -0.820235 -6.949360 0.003531 0.001135 0.000225 -0.000120 26 C -2.923699 -8.237663 1.024789 -0.007308 0.001977 0.002881 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 26 xyz: 2(+) wall time: 66283.6 date: Sat Jul 28 07:19:17 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 66291.8 Time prior to 1st pass: 66291.8 Total DFT energy = -969.525325800934 One electron energy = -4405.978225400658 Coulomb energy = 2014.361805356215 Exchange-Corr. energy = -134.542252646082 Nuclear repulsion energy = 1556.633346889590 Numeric. integr. density = 150.000011401342 Total iterative time = 283.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000007 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000009 0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000010 0.000010 4 C -0.392322 7.814902 -0.153234 0.000011 0.000004 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000005 0.000014 0.000006 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000014 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000003 0.000028 12 C 0.502343 3.710568 -0.021173 0.000009 0.000027 -0.000013 13 N 2.703159 4.824009 0.232455 0.000001 -0.000014 0.000000 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000004 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000001 -0.000024 0.000005 16 C -2.218827 -0.119339 -0.637276 -0.000009 -0.000003 -0.000007 17 C -2.530114 -2.719454 -0.638419 -0.000022 0.000003 0.000038 18 C -0.504404 -4.279826 -0.019784 -0.000293 -0.000202 0.000073 19 C 1.832246 -3.216824 0.577856 0.000016 -0.000030 -0.000010 20 C 2.132226 -0.620543 0.554272 0.000004 0.000001 -0.000008 21 H 3.936515 0.216059 1.010132 -0.000004 0.000002 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000009 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000009 -0.000007 0.000003 24 H 3.410574 -4.420021 1.044284 -0.000001 0.000004 0.000009 25 N -0.820235 -6.949360 0.003531 -0.000237 -0.001799 0.000178 26 C -2.913699 -8.227663 1.024789 -0.001911 0.005781 0.001179 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 26 xyz: 2(-) wall time: 66714.6 date: Sat Jul 28 07:26:28 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 66716.2 Time prior to 1st pass: 66716.2 Total DFT energy = -969.525325698561 One electron energy = -4405.747396746352 Coulomb energy = 2014.252459280505 Exchange-Corr. energy = -134.540030392379 Nuclear repulsion energy = 1556.509642159666 Numeric. integr. density = 150.000011292722 Total iterative time = 289.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000003 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000004 -0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000004 0.000011 4 C -0.392322 7.814902 -0.153234 0.000016 0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000008 0.000014 0.000004 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000001 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 -0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000047 -0.000016 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000022 0.000002 14 H -3.288953 5.030740 -0.395342 0.000003 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000003 -0.000038 0.000001 16 C -2.218827 -0.119339 -0.637276 -0.000012 0.000011 0.000005 17 C -2.530114 -2.719454 -0.638419 0.000022 -0.000040 0.000038 18 C -0.504404 -4.279826 -0.019784 0.000274 0.000253 -0.000163 19 C 1.832246 -3.216824 0.577856 -0.000026 0.000003 -0.000028 20 C 2.132226 -0.620543 0.554272 0.000014 0.000007 0.000018 21 H 3.936515 0.216059 1.010132 -0.000005 0.000006 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000005 -0.000005 23 H -4.341416 -3.530002 -1.104182 -0.000010 0.000019 -0.000024 24 H 3.410574 -4.420021 1.044284 0.000003 0.000001 -0.000001 25 N -0.820235 -6.949360 0.003531 0.000291 0.001750 0.000014 26 C -2.913699 -8.247663 1.024789 0.001921 -0.005835 -0.001179 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 26 xyz: 3(+) wall time: 67142.8 date: Sat Jul 28 07:33:37 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 67144.3 Time prior to 1st pass: 67144.3 Total DFT energy = -969.525337236601 One electron energy = -4405.824761238031 Coulomb energy = 2014.290542397440 Exchange-Corr. energy = -134.541824952364 Nuclear repulsion energy = 1556.550706556354 Numeric. integr. density = 150.000011199314 Total iterative time = 280.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000004 -0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000005 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 -0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 -0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000008 0.000043 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000020 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000006 15 C 0.109887 0.975139 -0.040737 0.000007 -0.000031 0.000007 16 C -2.218827 -0.119339 -0.637276 -0.000004 -0.000010 -0.000006 17 C -2.530114 -2.719454 -0.638419 -0.000001 -0.000018 0.000029 18 C -0.504404 -4.279826 -0.019784 -0.000077 0.000142 -0.000054 19 C 1.832246 -3.216824 0.577856 -0.000009 -0.000077 -0.000019 20 C 2.132226 -0.620543 0.554272 -0.000007 0.000010 0.000004 21 H 3.936515 0.216059 1.010132 -0.000005 -0.000000 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000003 -0.000005 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000009 0.000003 24 H 3.410574 -4.420021 1.044284 0.000005 0.000007 0.000006 25 N -0.820235 -6.949360 0.003531 0.000301 0.000095 -0.000595 26 C -2.913699 -8.237663 1.034789 -0.002856 0.001197 0.003525 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 26 xyz: 3(-) wall time: 67560.5 date: Sat Jul 28 07:40:34 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 67562.1 Time prior to 1st pass: 67562.1 Total DFT energy = -969.525337087451 One electron energy = -4405.899547282522 Coulomb energy = 2014.323073382353 Exchange-Corr. energy = -134.540428417461 Nuclear repulsion energy = 1556.591565230178 Numeric. integr. density = 150.000011503788 Total iterative time = 287.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000006 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000009 0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000009 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000005 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000014 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000003 0.000028 12 C 0.502343 3.710568 -0.021173 0.000011 0.000032 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000016 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000008 -0.000030 -0.000001 16 C -2.218827 -0.119339 -0.637276 -0.000017 0.000019 0.000003 17 C -2.530114 -2.719454 -0.638419 0.000001 -0.000019 0.000047 18 C -0.504404 -4.279826 -0.019784 0.000061 -0.000088 -0.000036 19 C 1.832246 -3.216824 0.577856 -0.000001 0.000051 -0.000020 20 C 2.132226 -0.620543 0.554272 0.000025 -0.000000 0.000006 21 H 3.936515 0.216059 1.010132 -0.000004 0.000009 0.000005 22 H -3.822607 1.040044 -1.149034 0.000006 0.000012 -0.000007 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000004 -0.000024 24 H 3.410574 -4.420021 1.044284 -0.000002 -0.000001 0.000001 25 N -0.820235 -6.949360 0.003531 -0.000242 -0.000143 0.000783 26 C -2.913699 -8.237663 1.014789 0.002846 -0.001162 -0.003527 27 C -2.415165 -10.992210 0.628133 0.000000 0.000000 0.000000 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 27 xyz: 1(+) wall time: 67984.5 date: Sat Jul 28 07:47:38 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 67986.7 Time prior to 1st pass: 67986.7 Total DFT energy = -969.525318357787 One electron energy = -4405.989743524071 Coulomb energy = 2014.371863628271 Exchange-Corr. energy = -134.542647353721 Nuclear repulsion energy = 1556.635208891734 Numeric. integr. density = 150.000010764587 Total iterative time = 285.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000000 -0.000030 0.000004 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000003 -0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000000 -0.000014 0.000035 18 C -0.504404 -4.279826 -0.019784 -0.000048 0.000033 -0.000017 19 C 1.832246 -3.216824 0.577856 -0.000003 -0.000019 -0.000018 20 C 2.132226 -0.620543 0.554272 0.000008 0.000004 -0.000000 21 H 3.936515 0.216059 1.010132 -0.000005 0.000003 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000006 -0.000008 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000006 25 N -0.820235 -6.949360 0.003531 0.000089 -0.000287 0.000135 26 C -2.913699 -8.237663 1.024789 -0.000846 -0.000075 0.000036 27 C -2.405165 -10.992210 0.628133 0.007285 0.001089 -0.003165 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 27 xyz: 1(-) wall time: 68413.8 date: Sat Jul 28 07:54:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 68415.3 Time prior to 1st pass: 68415.3 Total DFT energy = -969.525318771646 One electron energy = -4405.735854280219 Coulomb energy = 2014.242363218150 Exchange-Corr. energy = -134.539640469807 Nuclear repulsion energy = 1556.507812760229 Numeric. integr. density = 150.000011915529 Total iterative time = 316.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000028 12 C 0.502343 3.710568 -0.021173 0.000010 0.000038 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000002 -0.000032 0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000007 -0.000000 17 C -2.530114 -2.719454 -0.638419 0.000001 -0.000023 0.000041 18 C -0.504404 -4.279826 -0.019784 0.000032 0.000020 -0.000074 19 C 1.832246 -3.216824 0.577856 -0.000006 -0.000006 -0.000021 20 C 2.132226 -0.620543 0.554272 0.000010 0.000004 0.000010 21 H 3.936515 0.216059 1.010132 -0.000005 0.000005 0.000005 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000007 -0.000013 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000002 25 N -0.820235 -6.949360 0.003531 -0.000021 0.000245 0.000051 26 C -2.913699 -8.237663 1.024789 0.000854 0.000090 -0.000033 27 C -2.425165 -10.992210 0.628133 -0.007204 -0.001141 0.003093 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 27 xyz: 2(+) wall time: 68872.6 date: Sat Jul 28 08:02:26 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 68874.1 Time prior to 1st pass: 68874.1 Total DFT energy = -969.525326447712 One electron energy = -4406.094752192648 Coulomb energy = 2014.424153881436 Exchange-Corr. energy = -134.541729869972 Nuclear repulsion energy = 1556.687001733472 Numeric. integr. density = 150.000011442700 Total iterative time = 282.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000005 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000041 -0.000014 13 N 2.703159 4.824009 0.232455 0.000000 -0.000019 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000000 -0.000032 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000003 -0.000004 17 C -2.530114 -2.719454 -0.638419 -0.000001 -0.000026 0.000039 18 C -0.504404 -4.279826 -0.019784 -0.000038 0.000069 -0.000036 19 C 1.832246 -3.216824 0.577856 -0.000002 -0.000031 -0.000018 20 C 2.132226 -0.620543 0.554272 0.000006 0.000004 0.000005 21 H 3.936515 0.216059 1.010132 -0.000004 0.000003 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000006 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000005 -0.000009 24 H 3.410574 -4.420021 1.044284 0.000002 0.000003 0.000003 25 N -0.820235 -6.949360 0.003531 -0.000126 -0.000526 0.000144 26 C -2.913699 -8.237663 1.024789 -0.000168 -0.001818 0.000051 27 C -2.415165 -10.982210 0.628133 0.001076 0.005694 -0.000352 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 27 xyz: 2(-) wall time: 69296.7 date: Sat Jul 28 08:09:30 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 69298.2 Time prior to 1st pass: 69298.2 Total DFT energy = -969.525326528191 One electron energy = -4405.631134199435 Coulomb energy = 2014.190222899064 Exchange-Corr. energy = -134.540549772222 Nuclear repulsion energy = 1556.456134544402 Numeric. integr. density = 150.000011221616 Total iterative time = 286.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000009 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000003 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000015 0.000005 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000001 0.000028 12 C 0.502343 3.710568 -0.021173 0.000010 0.000035 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000017 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000029 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000005 0.000001 17 C -2.530114 -2.719454 -0.638419 0.000001 -0.000011 0.000037 18 C -0.504404 -4.279826 -0.019784 0.000023 -0.000017 -0.000055 19 C 1.832246 -3.216824 0.577856 -0.000008 0.000006 -0.000020 20 C 2.132226 -0.620543 0.554272 0.000012 0.000006 0.000005 21 H 3.936515 0.216059 1.010132 -0.000005 0.000006 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000007 -0.000012 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 0.000190 0.000477 0.000042 26 C -2.913699 -8.237663 1.024789 0.000187 0.001762 -0.000056 27 C -2.415165 -11.002210 0.628133 -0.001156 -0.005633 0.000372 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 27 xyz: 3(+) wall time: 69723.3 date: Sat Jul 28 08:16:37 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 69724.8 Time prior to 1st pass: 69724.8 Total DFT energy = -969.525341090123 One electron energy = -4405.807286860851 Coulomb energy = 2014.278774502523 Exchange-Corr. energy = -134.540374252331 Nuclear repulsion energy = 1556.543545520535 Numeric. integr. density = 150.000011532888 Total iterative time = 285.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000001 -0.000032 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000013 0.000003 -0.000004 17 C -2.530114 -2.719454 -0.638419 0.000003 -0.000022 0.000040 18 C -0.504404 -4.279826 -0.019784 0.000029 0.000027 -0.000035 19 C 1.832246 -3.216824 0.577856 -0.000009 -0.000004 -0.000021 20 C 2.132226 -0.620543 0.554272 0.000012 0.000005 0.000006 21 H 3.936515 0.216059 1.010132 -0.000006 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000003 0.000007 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000002 0.000003 25 N -0.820235 -6.949360 0.003531 0.000073 0.000080 0.000227 26 C -2.913699 -8.237663 1.024789 0.000037 -0.000001 -0.000794 27 C -2.415165 -10.992210 0.638133 -0.003123 -0.000364 0.002760 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 27 xyz: 3(-) wall time: 70147.9 date: Sat Jul 28 08:23:42 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 70149.5 Time prior to 1st pass: 70149.5 Total DFT energy = -969.525340767240 One electron energy = -4405.917260392690 Coulomb energy = 2014.334921825813 Exchange-Corr. energy = -134.541877292037 Nuclear repulsion energy = 1556.598875091673 Numeric. integr. density = 150.000011156077 Total iterative time = 285.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000008 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000000 0.000028 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000003 -0.000029 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000008 0.000007 0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000003 -0.000016 0.000036 18 C -0.504404 -4.279826 -0.019784 -0.000045 0.000026 -0.000056 19 C 1.832246 -3.216824 0.577856 -0.000001 -0.000021 -0.000018 20 C 2.132226 -0.620543 0.554272 0.000006 0.000003 0.000004 21 H 3.936515 0.216059 1.010132 -0.000004 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000002 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000002 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 -0.000006 -0.000123 -0.000043 26 C -2.913699 -8.237663 1.024789 -0.000028 0.000014 0.000801 27 C -2.415165 -10.992210 0.618133 0.003137 0.000361 -0.002788 28 C -0.209720 -11.264540 -0.536191 0.000000 0.000000 0.000000 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 28 xyz: 1(+) wall time: 70571.4 date: Sat Jul 28 08:30:45 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 70573.1 Time prior to 1st pass: 70573.1 Total DFT energy = -969.525321986330 One electron energy = -4405.793086814310 Coulomb energy = 2014.271260409574 Exchange-Corr. energy = -134.539816858979 Nuclear repulsion energy = 1556.536321277386 Numeric. integr. density = 150.000011783120 Total iterative time = 283.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000038 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000019 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000032 0.000004 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000004 -0.000006 17 C -2.530114 -2.719454 -0.638419 0.000001 -0.000016 0.000039 18 C -0.504404 -4.279826 -0.019784 -0.000039 0.000037 -0.000020 19 C 1.832246 -3.216824 0.577856 -0.000006 -0.000019 -0.000022 20 C 2.132226 -0.620543 0.554272 0.000008 0.000006 0.000004 21 H 3.936515 0.216059 1.010132 -0.000004 0.000005 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000006 -0.000008 24 H 3.410574 -4.420021 1.044284 0.000002 0.000002 0.000005 25 N -0.820235 -6.949360 0.003531 0.000153 0.000098 0.000120 26 C -2.913699 -8.237663 1.024789 -0.000210 0.000248 0.000154 27 C -2.415165 -10.992210 0.628133 -0.004184 0.000395 0.001916 28 C -0.199720 -11.264540 -0.536191 0.006574 -0.001406 -0.002930 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 28 xyz: 1(-) wall time: 70994.4 date: Sat Jul 28 08:37:48 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 70996.0 Time prior to 1st pass: 70996.0 Total DFT energy = -969.525321215742 One electron energy = -4405.932550851408 Coulomb energy = 2014.343004817187 Exchange-Corr. energy = -134.542469971386 Nuclear repulsion energy = 1556.606694789865 Numeric. integr. density = 150.000010907563 Total iterative time = 285.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000001 0.000028 12 C 0.502343 3.710568 -0.021173 0.000009 0.000036 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000030 0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000005 0.000004 17 C -2.530114 -2.719454 -0.638419 -0.000001 -0.000021 0.000037 18 C -0.504404 -4.279826 -0.019784 0.000023 0.000016 -0.000071 19 C 1.832246 -3.216824 0.577856 -0.000003 -0.000006 -0.000016 20 C 2.132226 -0.620543 0.554272 0.000009 0.000003 0.000005 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000013 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000002 25 N -0.820235 -6.949360 0.003531 -0.000085 -0.000138 0.000064 26 C -2.913699 -8.237663 1.024789 0.000220 -0.000242 -0.000152 27 C -2.415165 -10.992210 0.628133 0.004277 -0.000408 -0.002004 28 C -0.219720 -11.264540 -0.536191 -0.006703 0.001421 0.002953 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 28 xyz: 2(+) wall time: 71420.8 date: Sat Jul 28 08:44:55 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 71422.4 Time prior to 1st pass: 71422.4 Total DFT energy = -969.525323333331 One electron energy = -4406.118908883639 Coulomb energy = 2014.436495384622 Exchange-Corr. energy = -134.542078650042 Nuclear repulsion energy = 1556.699168815728 Numeric. integr. density = 150.000011373182 Total iterative time = 285.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000005 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 -0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000008 0.000041 -0.000014 13 N 2.703159 4.824009 0.232455 0.000000 -0.000019 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000032 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000008 0.000003 -0.000001 17 C -2.530114 -2.719454 -0.638419 -0.000007 -0.000037 0.000037 18 C -0.504404 -4.279826 -0.019784 0.000041 0.000059 -0.000062 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000019 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000008 0.000003 0.000008 21 H 3.936515 0.216059 1.010132 -0.000004 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000005 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000001 0.000002 25 N -0.820235 -6.949360 0.003531 0.000044 -0.000595 0.000047 26 C -2.913699 -8.237663 1.024789 0.000306 -0.000132 -0.000162 27 C -2.415165 -10.992210 0.628133 0.000351 -0.001191 -0.000229 28 C -0.209720 -11.254540 -0.536191 -0.001381 0.006300 0.000963 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 28 xyz: 2(-) wall time: 71841.9 date: Sat Jul 28 08:51:56 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 71843.5 Time prior to 1st pass: 71843.5 Total DFT energy = -969.525323312832 One electron energy = -4405.606936338392 Coulomb energy = 2014.177841956106 Exchange-Corr. energy = -134.540201888277 Nuclear repulsion energy = 1556.443972957732 Numeric. integr. density = 150.000011300763 Total iterative time = 324.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000009 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000004 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000015 0.000005 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000014 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000001 0.000028 12 C 0.502343 3.710568 -0.021173 0.000010 0.000034 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000017 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000030 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000013 0.000006 -0.000002 17 C -2.530114 -2.719454 -0.638419 0.000007 0.000000 0.000039 18 C -0.504404 -4.279826 -0.019784 -0.000056 -0.000007 -0.000029 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000007 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000010 0.000006 0.000003 21 H 3.936515 0.216059 1.010132 -0.000005 0.000005 0.000005 22 H -3.822607 1.040044 -1.149034 0.000007 0.000009 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000006 -0.000011 24 H 3.410574 -4.420021 1.044284 0.000002 0.000003 0.000006 25 N -0.820235 -6.949360 0.003531 0.000026 0.000544 0.000136 26 C -2.913699 -8.237663 1.024789 -0.000295 0.000139 0.000165 27 C -2.415165 -10.992210 0.628133 -0.000380 0.001198 0.000222 28 C -0.209720 -11.274540 -0.536191 0.001447 -0.006292 -0.001048 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 28 xyz: 3(+) wall time: 72308.7 date: Sat Jul 28 08:59:42 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 72310.9 Time prior to 1st pass: 72310.9 Total DFT energy = -969.525341181493 One electron energy = -4405.912270308927 Coulomb energy = 2014.332408035742 Exchange-Corr. energy = -134.541858837525 Nuclear repulsion energy = 1556.596379929216 Numeric. integr. density = 150.000011190380 Total iterative time = 311.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000008 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000001 -0.000030 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000008 0.000004 -0.000000 17 C -2.530114 -2.719454 -0.638419 -0.000005 -0.000027 0.000037 18 C -0.504404 -4.279826 -0.019784 0.000027 0.000018 -0.000035 19 C 1.832246 -3.216824 0.577856 -0.000002 -0.000011 -0.000017 20 C 2.132226 -0.620543 0.554272 0.000007 0.000006 0.000001 21 H 3.936515 0.216059 1.010132 -0.000004 0.000005 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000006 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000007 -0.000011 24 H 3.410574 -4.420021 1.044284 -0.000001 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 0.000051 -0.000115 0.000231 26 C -2.913699 -8.237663 1.024789 0.000153 -0.000134 -0.000036 27 C -2.415165 -10.992210 0.628133 0.001965 -0.000246 -0.001564 28 C -0.209720 -11.264540 -0.526191 -0.002964 0.001010 0.002732 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 28 xyz: 3(-) wall time: 72757.2 date: Sat Jul 28 09:07:11 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 72758.8 Time prior to 1st pass: 72758.8 Total DFT energy = -969.525340946203 One electron energy = -4405.812279896756 Coulomb energy = 2014.281290669496 Exchange-Corr. energy = -134.540392489409 Nuclear repulsion energy = 1556.546040770467 Numeric. integr. density = 150.000011501504 Total iterative time = 330.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000002 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000013 0.000006 -0.000002 17 C -2.530114 -2.719454 -0.638419 0.000005 -0.000012 0.000040 18 C -0.504404 -4.279826 -0.019784 -0.000043 0.000035 -0.000056 19 C 1.832246 -3.216824 0.577856 -0.000008 -0.000014 -0.000021 20 C 2.132226 -0.620543 0.554272 0.000010 0.000003 0.000008 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000004 0.000002 0.000004 25 N -0.820235 -6.949360 0.003531 0.000018 0.000073 -0.000045 26 C -2.913699 -8.237663 1.024789 -0.000145 0.000144 0.000042 27 C -2.415165 -10.992210 0.628133 -0.001951 0.000245 0.001548 28 C -0.209720 -11.264540 -0.546191 0.002919 -0.001004 -0.002761 29 C 0.912662 -8.709833 -0.993078 0.000000 0.000000 0.000000 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 29 xyz: 1(+) wall time: 73223.3 date: Sat Jul 28 09:14:57 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 73224.9 Time prior to 1st pass: 73224.9 Total DFT energy = -969.525314701583 One electron energy = -4405.816502033557 Coulomb energy = 2014.287584752436 Exchange-Corr. energy = -134.542574845504 Nuclear repulsion energy = 1556.546177425043 Numeric. integr. density = 150.000011311150 Total iterative time = 291.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 0.000001 -0.000002 -0.000011 2 C 0.257144 12.236696 -0.094139 0.000001 -0.000006 -0.000016 3 C -1.419619 10.230156 -0.281928 -0.000008 -0.000000 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 -0.000006 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000008 0.000009 0.000004 6 C 3.875455 9.430979 0.338372 0.000001 -0.000006 0.000037 7 H -0.458696 14.148626 -0.184679 0.000002 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000001 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 0.000000 0.000028 12 C 0.502343 3.710568 -0.021173 0.000009 0.000053 -0.000016 13 N 2.703159 4.824009 0.232455 -0.000006 -0.000022 0.000003 14 H -3.288953 5.030740 -0.395342 0.000003 -0.000000 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000005 -0.000046 -0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000007 0.000020 0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000001 -0.000103 0.000049 18 C -0.504404 -4.279826 -0.019784 0.000143 0.000251 -0.000113 19 C 1.832246 -3.216824 0.577856 0.000011 -0.000062 0.000004 20 C 2.132226 -0.620543 0.554272 -0.000010 0.000002 0.000018 21 H 3.936515 0.216059 1.010132 -0.000005 -0.000001 0.000004 22 H -3.822607 1.040044 -1.149034 0.000008 0.000001 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000005 0.000011 -0.000015 24 H 3.410574 -4.420021 1.044284 -0.000010 -0.000013 -0.000028 25 N -0.820235 -6.949360 0.003531 -0.000983 0.000047 0.000278 26 C -2.913699 -8.237663 1.024789 -0.000655 -0.000088 0.000264 27 C -2.415165 -10.992210 0.628133 -0.000339 -0.000246 0.000174 28 C -0.209720 -11.264540 -0.536191 -0.000848 -0.000041 0.000012 29 C 0.922662 -8.709833 -0.993078 0.008082 0.001367 -0.003190 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 29 xyz: 1(-) wall time: 73658.0 date: Sat Jul 28 09:22:12 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 73659.5 Time prior to 1st pass: 73659.5 Total DFT energy = -969.525314533566 One electron energy = -4405.909850730201 Coulomb energy = 2014.327062906414 Exchange-Corr. energy = -134.539739986760 Nuclear repulsion energy = 1556.597213276981 Numeric. integr. density = 150.000011379225 Total iterative time = 289.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000012 0.000010 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000013 0.000004 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000003 -0.000013 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 0.000009 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000019 0.000006 6 C 3.875455 9.430979 0.338372 -0.000007 -0.000017 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000022 -0.000012 13 N 2.703159 4.824009 0.232455 0.000005 -0.000015 -0.000001 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000004 -0.000006 15 C 0.109887 0.975139 -0.040737 0.000003 -0.000016 0.000008 16 C -2.218827 -0.119339 -0.637276 -0.000014 -0.000011 -0.000004 17 C -2.530114 -2.719454 -0.638419 0.000002 0.000065 0.000027 18 C -0.504404 -4.279826 -0.019784 -0.000157 -0.000197 0.000022 19 C 1.832246 -3.216824 0.577856 -0.000022 0.000035 -0.000043 20 C 2.132226 -0.620543 0.554272 0.000027 0.000007 -0.000008 21 H 3.936515 0.216059 1.010132 -0.000004 0.000010 0.000007 22 H -3.822607 1.040044 -1.149034 0.000005 0.000014 -0.000005 23 H -4.341416 -3.530002 -1.104182 0.000004 0.000001 -0.000005 24 H 3.410574 -4.420021 1.044284 0.000013 0.000019 0.000035 25 N -0.820235 -6.949360 0.003531 0.001078 -0.000117 -0.000110 26 C -2.913699 -8.237663 1.024789 0.000668 0.000097 -0.000264 27 C -2.415165 -10.992210 0.628133 0.000330 0.000251 -0.000193 28 C -0.209720 -11.264540 -0.536191 0.000832 0.000053 -0.000054 29 C 0.902662 -8.709833 -0.993078 -0.007982 -0.001277 0.003041 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 29 xyz: 2(+) wall time: 74094.2 date: Sat Jul 28 09:29:28 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 74096.1 Time prior to 1st pass: 74096.1 Total DFT energy = -969.525329723212 One electron energy = -4405.993048379796 Coulomb energy = 2014.368230661976 Exchange-Corr. energy = -134.541931191328 Nuclear repulsion energy = 1556.641419185937 Numeric. integr. density = 150.000011418238 Total iterative time = 332.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000009 0.000008 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000011 0.000003 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000012 0.000010 4 C -0.392322 7.814902 -0.153234 0.000012 0.000006 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000005 0.000014 0.000006 6 C 3.875455 9.430979 0.338372 -0.000005 -0.000016 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000004 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000002 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000003 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000003 0.000028 12 C 0.502343 3.710568 -0.021173 0.000009 0.000023 -0.000015 13 N 2.703159 4.824009 0.232455 0.000001 -0.000013 0.000001 14 H -3.288953 5.030740 -0.395342 0.000006 -0.000004 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000001 -0.000020 0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000009 -0.000003 0.000012 17 C -2.530114 -2.719454 -0.638419 -0.000025 -0.000010 0.000025 18 C -0.504404 -4.279826 -0.019784 0.000186 -0.000326 -0.000145 19 C 1.832246 -3.216824 0.577856 0.000017 0.000013 -0.000026 20 C 2.132226 -0.620543 0.554272 0.000011 0.000000 0.000008 21 H 3.936515 0.216059 1.010132 -0.000005 0.000007 0.000006 22 H -3.822607 1.040044 -1.149034 0.000004 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000003 0.000005 -0.000015 24 H 3.410574 -4.420021 1.044284 -0.000009 -0.000005 -0.000002 25 N -0.820235 -6.949360 0.003531 0.000134 -0.001889 -0.000022 26 C -2.913699 -8.237663 1.024789 0.000412 0.000647 -0.000186 27 C -2.415165 -10.992210 0.628133 -0.000197 -0.000012 0.000090 28 C -0.209720 -11.264540 -0.536191 -0.000141 -0.001768 -0.000001 29 C 0.912662 -8.699833 -0.993078 0.001279 0.004982 -0.000552 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 29 xyz: 2(-) wall time: 74563.9 date: Sat Jul 28 09:37:18 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 74565.5 Time prior to 1st pass: 74565.5 Total DFT energy = -969.525329961186 One electron energy = -4405.732432524444 Coulomb energy = 2014.245963078309 Exchange-Corr. energy = -134.540346663151 Nuclear repulsion energy = 1556.501486148101 Numeric. integr. density = 150.000011274103 Total iterative time = 322.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000002 0.000000 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000003 -0.000005 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000003 0.000011 4 C -0.392322 7.814902 -0.153234 0.000015 -0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000008 0.000013 0.000004 6 C 3.875455 9.430979 0.338372 -0.000001 -0.000008 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000001 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000003 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000052 -0.000013 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000024 0.000001 14 H -3.288953 5.030740 -0.395342 0.000003 -0.000000 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000003 -0.000042 0.000004 16 C -2.218827 -0.119339 -0.637276 -0.000012 0.000012 -0.000014 17 C -2.530114 -2.719454 -0.638419 0.000025 -0.000028 0.000051 18 C -0.504404 -4.279826 -0.019784 -0.000200 0.000374 0.000053 19 C 1.832246 -3.216824 0.577856 -0.000027 -0.000040 -0.000013 20 C 2.132226 -0.620543 0.554272 0.000007 0.000009 0.000002 21 H 3.936515 0.216059 1.010132 -0.000004 0.000002 0.000005 22 H -3.822607 1.040044 -1.149034 0.000009 0.000006 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000004 0.000007 -0.000006 24 H 3.410574 -4.420021 1.044284 0.000011 0.000010 0.000009 25 N -0.820235 -6.949360 0.003531 -0.000040 0.001824 0.000192 26 C -2.913699 -8.237663 1.024789 -0.000404 -0.000635 0.000191 27 C -2.415165 -10.992210 0.628133 0.000185 0.000013 -0.000108 28 C -0.209720 -11.264540 -0.536191 0.000148 0.001825 -0.000048 29 C 0.912662 -8.719833 -0.993078 -0.001366 -0.005004 0.000515 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 29 xyz: 3(+) wall time: 75023.3 date: Sat Jul 28 09:44:57 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 75024.8 Time prior to 1st pass: 75024.8 Total DFT energy = -969.525337068960 One electron energy = -4405.897153045120 Coulomb energy = 2014.321918991945 Exchange-Corr. energy = -134.540388088876 Nuclear repulsion energy = 1556.590285073091 Numeric. integr. density = 150.000011417146 Total iterative time = 279.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000006 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000008 0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000009 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000015 0.000005 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000010 0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000033 -0.000014 13 N 2.703159 4.824009 0.232455 0.000002 -0.000016 0.000000 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000005 -0.000032 0.000007 16 C -2.218827 -0.119339 -0.637276 -0.000026 0.000002 -0.000002 17 C -2.530114 -2.719454 -0.638419 0.000010 0.000046 0.000037 18 C -0.504404 -4.279826 -0.019784 -0.000103 -0.000064 -0.000049 19 C 1.832246 -3.216824 0.577856 -0.000008 -0.000013 -0.000029 20 C 2.132226 -0.620543 0.554272 0.000019 0.000017 0.000001 21 H 3.936515 0.216059 1.010132 -0.000004 0.000008 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000013 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000002 0.000002 -0.000008 24 H 3.410574 -4.420021 1.044284 0.000001 0.000001 0.000017 25 N -0.820235 -6.949360 0.003531 0.000268 -0.000179 -0.000591 26 C -2.913699 -8.237663 1.024789 0.000300 0.000111 -0.000322 27 C -2.415165 -10.992210 0.628133 0.000187 0.000124 -0.000053 28 C -0.209720 -11.264540 -0.536191 0.000013 -0.000038 -0.000816 29 C 0.912662 -8.709833 -0.983078 -0.003113 -0.000517 0.003559 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 29 xyz: 3(-) wall time: 75436.0 date: Sat Jul 28 09:51:50 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 75437.5 Time prior to 1st pass: 75437.5 Total DFT energy = -969.525336597574 One electron energy = -4405.827175395169 Coulomb energy = 2014.291707414292 Exchange-Corr. energy = -134.541866042775 Nuclear repulsion energy = 1556.551997426077 Numeric. integr. density = 150.000011288515 Total iterative time = 299.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000005 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 -0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000010 0.000042 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000003 -0.000021 0.000002 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000007 -0.000029 -0.000001 16 C -2.218827 -0.119339 -0.637276 0.000004 0.000007 -0.000000 17 C -2.530114 -2.719454 -0.638419 -0.000011 -0.000082 0.000039 18 C -0.504404 -4.279826 -0.019784 0.000089 0.000118 -0.000042 19 C 1.832246 -3.216824 0.577856 -0.000002 -0.000013 -0.000010 20 C 2.132226 -0.620543 0.554272 -0.000002 -0.000008 0.000009 21 H 3.936515 0.216059 1.010132 -0.000005 0.000001 0.000005 22 H -3.822607 1.040044 -1.149034 0.000008 0.000001 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000003 0.000011 -0.000013 24 H 3.410574 -4.420021 1.044284 0.000002 0.000005 -0.000010 25 N -0.820235 -6.949360 0.003531 -0.000194 0.000128 0.000773 26 C -2.913699 -8.237663 1.024789 -0.000287 -0.000100 0.000327 27 C -2.415165 -10.992210 0.628133 -0.000200 -0.000122 0.000038 28 C -0.209720 -11.264540 -0.536191 -0.000030 0.000040 0.000777 29 C 0.912662 -8.709833 -1.003078 0.003115 0.000552 -0.003624 30 H -3.737791 -12.410424 1.250808 0.000000 0.000000 0.000000 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 30 xyz: 1(+) wall time: 75875.8 date: Sat Jul 28 09:59:10 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 75880.4 Time prior to 1st pass: 75880.4 Total DFT energy = -969.525345926733 One electron energy = -4405.894936580356 Coulomb energy = 2014.323678522242 Exchange-Corr. energy = -134.542452835642 Nuclear repulsion energy = 1556.588364967024 Numeric. integr. density = 150.000011354903 Total iterative time = 241.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000005 -0.000001 17 C -2.530114 -2.719454 -0.638419 0.000000 -0.000019 0.000038 18 C -0.504404 -4.279826 -0.019784 0.000001 0.000026 -0.000044 19 C 1.832246 -3.216824 0.577856 -0.000006 -0.000010 -0.000020 20 C 2.132226 -0.620543 0.554272 0.000010 0.000004 0.000005 21 H 3.936515 0.216059 1.010132 -0.000004 0.000005 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000006 -0.000011 24 H 3.410574 -4.420021 1.044284 0.000002 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 0.000039 0.000006 0.000088 26 C -2.913699 -8.237663 1.024789 0.000075 0.000065 -0.000025 27 C -2.415165 -10.992210 0.628133 -0.001779 -0.001368 0.000662 28 C -0.209720 -11.264540 -0.536191 -0.000077 -0.000202 0.000049 29 C 0.912662 -8.709833 -0.993078 -0.000018 0.000045 0.000036 30 H -3.727791 -12.410424 1.250808 0.001781 0.001475 -0.000741 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 30 xyz: 1(-) wall time: 76259.3 date: Sat Jul 28 10:05:33 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 76260.9 Time prior to 1st pass: 76260.9 Total DFT energy = -969.525345929470 One electron energy = -4405.830539444858 Coulomb energy = 2014.290499699376 Exchange-Corr. energy = -134.539818107239 Nuclear repulsion energy = 1556.554511923251 Numeric. integr. density = 150.000011332939 Total iterative time = 268.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000004 -0.000001 17 C -2.530114 -2.719454 -0.638419 -0.000000 -0.000017 0.000038 18 C -0.504404 -4.279826 -0.019784 -0.000017 0.000026 -0.000047 19 C 1.832246 -3.216824 0.577856 -0.000004 -0.000016 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000008 0.000005 0.000005 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000003 25 N -0.820235 -6.949360 0.003531 0.000029 -0.000049 0.000097 26 C -2.913699 -8.237663 1.024789 -0.000066 -0.000053 0.000029 27 C -2.415165 -10.992210 0.628133 0.001749 0.001337 -0.000661 28 C -0.209720 -11.264540 -0.536191 0.000061 0.000204 -0.000089 29 C 0.912662 -8.709833 -0.993078 -0.000010 -0.000027 -0.000103 30 H -3.747791 -12.410424 1.250808 -0.001768 -0.001440 0.000722 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 30 xyz: 2(+) wall time: 76662.5 date: Sat Jul 28 10:12:16 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 76664.1 Time prior to 1st pass: 76664.1 Total DFT energy = -969.525344498115 One electron energy = -4405.909672038761 Coulomb energy = 2014.331051381079 Exchange-Corr. energy = -134.542537545246 Nuclear repulsion energy = 1556.595813704813 Numeric. integr. density = 150.000011375586 Total iterative time = 247.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000038 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000004 -0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000000 -0.000018 0.000037 18 C -0.504404 -4.279826 -0.019784 -0.000021 0.000035 -0.000041 19 C 1.832246 -3.216824 0.577856 -0.000004 -0.000017 -0.000018 20 C 2.132226 -0.620543 0.554272 0.000008 0.000005 0.000004 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 0.000036 -0.000074 0.000090 26 C -2.913699 -8.237663 1.024789 -0.000206 -0.000083 0.000108 27 C -2.415165 -10.992210 0.628133 -0.001370 -0.002039 0.000624 28 C -0.209720 -11.264540 -0.536191 0.000053 0.000114 -0.000051 29 C 0.912662 -8.709833 -0.993078 0.000009 -0.000018 -0.000053 30 H -3.737791 -12.400424 1.250808 0.001477 0.002055 -0.000685 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 30 xyz: 2(-) wall time: 77046.8 date: Sat Jul 28 10:18:41 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 77049.2 Time prior to 1st pass: 77049.2 Total DFT energy = -969.525344674513 One electron energy = -4405.815874341733 Coulomb energy = 2014.283159871441 Exchange-Corr. energy = -134.539734745375 Nuclear repulsion energy = 1556.547104541155 Numeric. integr. density = 150.000011312310 Total iterative time = 268.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000005 -0.000001 17 C -2.530114 -2.719454 -0.638419 -0.000000 -0.000018 0.000038 18 C -0.504404 -4.279826 -0.019784 0.000005 0.000017 -0.000050 19 C 1.832246 -3.216824 0.577856 -0.000006 -0.000009 -0.000020 20 C 2.132226 -0.620543 0.554272 0.000010 0.000004 0.000006 21 H 3.936515 0.216059 1.010132 -0.000005 0.000005 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000011 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000003 25 N -0.820235 -6.949360 0.003531 0.000032 0.000032 0.000095 26 C -2.913699 -8.237663 1.024789 0.000212 0.000091 -0.000103 27 C -2.415165 -10.992210 0.628133 0.001317 0.002017 -0.000621 28 C -0.209720 -11.264540 -0.536191 -0.000067 -0.000109 0.000009 29 C 0.912662 -8.709833 -0.993078 -0.000036 0.000035 -0.000014 30 H -3.737791 -12.420424 1.250808 -0.001440 -0.002027 0.000666 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 30 xyz: 3(+) wall time: 77455.6 date: Sat Jul 28 10:25:29 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 77457.1 Time prior to 1st pass: 77457.1 Total DFT energy = -969.525351844592 One electron energy = -4405.848083044808 Coulomb energy = 2014.299532981553 Exchange-Corr. energy = -134.540507514152 Nuclear repulsion energy = 1556.563705732815 Numeric. integr. density = 150.000011347661 Total iterative time = 278.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000038 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000005 -0.000002 17 C -2.530114 -2.719454 -0.638419 0.000001 -0.000020 0.000038 18 C -0.504404 -4.279826 -0.019784 -0.000007 0.000027 -0.000036 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000012 -0.000020 20 C 2.132226 -0.620543 0.554272 0.000010 0.000004 0.000005 21 H 3.936515 0.216059 1.010132 -0.000004 0.000005 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000007 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 0.000029 -0.000038 0.000090 26 C -2.913699 -8.237663 1.024789 -0.000035 -0.000031 0.000035 27 C -2.415165 -10.992210 0.628133 0.000655 0.000628 -0.000701 28 C -0.209720 -11.264540 -0.536191 0.000073 0.000109 0.000025 29 C 0.912662 -8.709833 -0.993078 0.000053 -0.000018 0.000056 30 H -3.737791 -12.410424 1.260808 -0.000732 -0.000675 0.000593 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 30 xyz: 3(-) wall time: 77873.1 date: Sat Jul 28 10:32:27 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 77874.6 Time prior to 1st pass: 77874.6 Total DFT energy = -969.525351863265 One electron energy = -4405.877244687025 Coulomb energy = 2014.314570049799 Exchange-Corr. energy = -134.541754892765 Nuclear repulsion energy = 1556.579077666727 Numeric. integr. density = 150.000011337880 Total iterative time = 263.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000000 -0.000030 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000003 -0.000001 17 C -2.530114 -2.719454 -0.638419 -0.000000 -0.000017 0.000038 18 C -0.504404 -4.279826 -0.019784 -0.000009 0.000025 -0.000055 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000013 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000008 0.000005 0.000005 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000011 24 H 3.410574 -4.420021 1.044284 0.000001 0.000002 0.000004 25 N -0.820235 -6.949360 0.003531 0.000039 -0.000004 0.000095 26 C -2.913699 -8.237663 1.024789 0.000043 0.000042 -0.000030 27 C -2.415165 -10.992210 0.628133 -0.000669 -0.000624 0.000677 28 C -0.209720 -11.264540 -0.536191 -0.000089 -0.000106 -0.000066 29 C 0.912662 -8.709833 -0.993078 -0.000080 0.000036 -0.000123 30 H -3.737791 -12.410424 1.240808 0.000730 0.000675 -0.000585 31 H 0.746137 -12.964071 -1.124671 0.000000 0.000000 0.000000 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 31 xyz: 1(+) wall time: 78270.8 date: Sat Jul 28 10:39:05 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 78272.3 Time prior to 1st pass: 78272.3 Total DFT energy = -969.525349044877 One electron energy = -4405.842298714779 Coulomb energy = 2014.296515503289 Exchange-Corr. energy = -134.540178116292 Nuclear repulsion energy = 1556.560612282904 Numeric. integr. density = 150.000011319075 Total iterative time = 301.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000038 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000030 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000009 0.000004 -0.000001 17 C -2.530114 -2.719454 -0.638419 -0.000002 -0.000022 0.000037 18 C -0.504404 -4.279826 -0.019784 0.000004 0.000026 -0.000045 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000012 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000009 0.000004 0.000005 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 0.000029 -0.000060 0.000089 26 C -2.913699 -8.237663 1.024789 -0.000015 -0.000031 0.000076 27 C -2.415165 -10.992210 0.628133 -0.000034 0.000237 0.000061 28 C -0.209720 -11.264540 -0.536191 -0.001176 0.001151 0.000452 29 C 0.912662 -8.709833 -0.993078 0.000082 -0.000094 -0.000082 30 H -3.737791 -12.410424 1.250808 -0.000005 -0.000006 -0.000028 31 H 0.756137 -12.964071 -1.124671 0.001138 -0.001243 -0.000508 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 31 xyz: 1(-) wall time: 78706.5 date: Sat Jul 28 10:46:20 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 78708.1 Time prior to 1st pass: 78708.1 Total DFT energy = -969.525349276829 One electron energy = -4405.883102227201 Coulomb energy = 2014.317625663803 Exchange-Corr. energy = -134.542087655576 Nuclear repulsion energy = 1556.582214942145 Numeric. integr. density = 150.000011367798 Total iterative time = 241.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000004 -0.000002 17 C -2.530114 -2.719454 -0.638419 0.000002 -0.000015 0.000038 18 C -0.504404 -4.279826 -0.019784 -0.000020 0.000028 -0.000046 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000014 -0.000020 20 C 2.132226 -0.620543 0.554272 0.000009 0.000005 0.000005 21 H 3.936515 0.216059 1.010132 -0.000004 0.000005 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000006 -0.000011 24 H 3.410574 -4.420021 1.044284 0.000001 0.000002 0.000004 25 N -0.820235 -6.949360 0.003531 0.000039 0.000018 0.000095 26 C -2.913699 -8.237663 1.024789 0.000022 0.000042 -0.000071 27 C -2.415165 -10.992210 0.628133 0.000020 -0.000237 -0.000078 28 C -0.209720 -11.264540 -0.536191 0.001158 -0.001162 -0.000500 29 C 0.912662 -8.709833 -0.993078 -0.000109 0.000113 0.000016 30 H -3.737791 -12.410424 1.250808 0.000003 0.000005 0.000027 31 H 0.736137 -12.964071 -1.124671 -0.001118 0.001257 0.000550 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 31 xyz: 2(+) wall time: 79079.2 date: Sat Jul 28 10:52:33 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 79080.8 Time prior to 1st pass: 79080.8 Total DFT energy = -969.525341099908 One electron energy = -4405.916181435962 Coulomb energy = 2014.334405757733 Exchange-Corr. energy = -134.542820887751 Nuclear repulsion energy = 1556.599255466071 Numeric. integr. density = 150.000011384063 Total iterative time = 246.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000038 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000004 -0.000000 17 C -2.530114 -2.719454 -0.638419 -0.000002 -0.000021 0.000037 18 C -0.504404 -4.279826 -0.019784 0.000004 0.000032 -0.000050 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000013 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000009 0.000005 0.000005 21 H 3.936515 0.216059 1.010132 -0.000004 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000011 24 H 3.410574 -4.420021 1.044284 0.000001 0.000002 0.000003 25 N -0.820235 -6.949360 0.003531 0.000021 -0.000063 0.000096 26 C -2.913699 -8.237663 1.024789 -0.000020 -0.000007 0.000008 27 C -2.415165 -10.992210 0.628133 -0.000034 0.000069 0.000005 28 C -0.209720 -11.264540 -0.536191 0.001162 -0.002681 -0.000753 29 C 0.912662 -8.709833 -0.993078 0.000151 -0.000105 -0.000128 30 H -3.737791 -12.410424 1.250808 0.000005 0.000001 -0.000001 31 H 0.746137 -12.954071 -1.124671 -0.001263 0.002748 0.000814 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 31 xyz: 2(-) wall time: 79470.5 date: Sat Jul 28 10:59:04 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 79476.4 Time prior to 1st pass: 79476.5 Total DFT energy = -969.525341283115 One electron energy = -4405.809448917216 Coulomb energy = 2014.279849943573 Exchange-Corr. energy = -134.539457200212 Nuclear repulsion energy = 1556.543714890740 Numeric. integr. density = 150.000011303808 Total iterative time = 244.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000030 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000005 -0.000002 17 C -2.530114 -2.719454 -0.638419 0.000002 -0.000015 0.000039 18 C -0.504404 -4.279826 -0.019784 -0.000020 0.000022 -0.000041 19 C 1.832246 -3.216824 0.577856 -0.000005 -0.000013 -0.000020 20 C 2.132226 -0.620543 0.554272 0.000010 0.000005 0.000005 21 H 3.936515 0.216059 1.010132 -0.000005 0.000005 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000008 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000003 0.000004 25 N -0.820235 -6.949360 0.003531 0.000048 0.000021 0.000088 26 C -2.913699 -8.237663 1.024789 0.000026 0.000018 -0.000003 27 C -2.415165 -10.992210 0.628133 0.000018 -0.000065 -0.000020 28 C -0.209720 -11.264540 -0.536191 -0.001134 0.002630 0.000685 29 C 0.912662 -8.709833 -0.993078 -0.000177 0.000121 0.000060 30 H -3.737791 -12.410424 1.250808 -0.000008 -0.000002 -0.000000 31 H 0.746137 -12.974071 -1.124671 0.001239 -0.002692 -0.000754 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 31 xyz: 3(+) wall time: 79856.4 date: Sat Jul 28 11:05:30 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 79857.9 Time prior to 1st pass: 79857.9 Total DFT energy = -969.525351861744 One electron energy = -4405.876183063749 Coulomb energy = 2014.314025822287 Exchange-Corr. energy = -134.541721231542 Nuclear repulsion energy = 1556.578526611259 Numeric. integr. density = 150.000011326168 Total iterative time = 249.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000037 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000001 -0.000030 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000009 0.000005 -0.000001 17 C -2.530114 -2.719454 -0.638419 -0.000000 -0.000019 0.000038 18 C -0.504404 -4.279826 -0.019784 -0.000007 0.000026 -0.000036 19 C 1.832246 -3.216824 0.577856 -0.000004 -0.000012 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000009 0.000004 0.000004 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000002 0.000004 25 N -0.820235 -6.949360 0.003531 0.000034 -0.000002 0.000089 26 C -2.913699 -8.237663 1.024789 0.000076 0.000019 0.000091 27 C -2.415165 -10.992210 0.628133 0.000047 -0.000123 0.000040 28 C -0.209720 -11.264540 -0.536191 0.000467 -0.000720 -0.000676 29 C 0.912662 -8.709833 -0.993078 -0.000047 0.000057 0.000000 30 H -3.737791 -12.410424 1.250808 -0.000028 0.000005 -0.000042 31 H 0.746137 -12.964071 -1.114671 -0.000520 0.000781 0.000570 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 31 xyz: 3(-) wall time: 80248.2 date: Sat Jul 28 11:12:02 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 80249.7 Time prior to 1st pass: 80249.7 Total DFT energy = -969.525352164018 One electron energy = -4405.849145255683 Coulomb energy = 2014.300079761698 Exchange-Corr. energy = -134.540541014417 Nuclear repulsion energy = 1556.564254344383 Numeric. integr. density = 150.000011359698 Total iterative time = 291.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000038 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000018 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000000 -0.000031 0.000003 16 C -2.218827 -0.119339 -0.637276 -0.000011 0.000004 -0.000001 17 C -2.530114 -2.719454 -0.638419 0.000000 -0.000018 0.000038 18 C -0.504404 -4.279826 -0.019784 -0.000009 0.000028 -0.000055 19 C 1.832246 -3.216824 0.577856 -0.000006 -0.000014 -0.000019 20 C 2.132226 -0.620543 0.554272 0.000009 0.000005 0.000005 21 H 3.936515 0.216059 1.010132 -0.000004 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000006 -0.000010 24 H 3.410574 -4.420021 1.044284 0.000001 0.000002 0.000003 25 N -0.820235 -6.949360 0.003531 0.000034 -0.000039 0.000096 26 C -2.913699 -8.237663 1.024789 -0.000068 -0.000007 -0.000086 27 C -2.415165 -10.992210 0.628133 -0.000061 0.000125 -0.000055 28 C -0.209720 -11.264540 -0.536191 -0.000483 0.000726 0.000644 29 C 0.912662 -8.709833 -0.993078 0.000020 -0.000039 -0.000068 30 H -3.737791 -12.410424 1.250808 0.000026 -0.000006 0.000041 31 H 0.746137 -12.964071 -1.134671 0.000538 -0.000785 -0.000545 32 O -4.728118 -7.291215 2.017034 0.000000 0.000000 0.000000 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 32 xyz: 1(+) wall time: 80673.5 date: Sat Jul 28 11:19:07 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 80675.1 Time prior to 1st pass: 80675.1 Total DFT energy = -969.525327240978 One electron energy = -4406.220355427801 Coulomb energy = 2014.490594303286 Exchange-Corr. energy = -134.545237824405 Nuclear repulsion energy = 1556.749671707942 Numeric. integr. density = 150.000011256227 Total iterative time = 286.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000002 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000003 -0.000004 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000004 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 -0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000001 -0.000009 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 -0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000007 0.000045 -0.000014 13 N 2.703159 4.824009 0.232455 0.000000 -0.000020 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000002 -0.000036 0.000005 16 C -2.218827 -0.119339 -0.637276 -0.000002 0.000000 -0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000014 -0.000036 0.000027 18 C -0.504404 -4.279826 -0.019784 -0.000002 0.000155 -0.000057 19 C 1.832246 -3.216824 0.577856 -0.000007 -0.000038 -0.000023 20 C 2.132226 -0.620543 0.554272 0.000009 0.000010 0.000006 21 H 3.936515 0.216059 1.010132 -0.000005 0.000003 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000003 -0.000005 23 H -4.341416 -3.530002 -1.104182 0.000002 -0.000004 0.000004 24 H 3.410574 -4.420021 1.044284 0.000006 0.000005 0.000007 25 N -0.820235 -6.949360 0.003531 -0.000742 0.000051 0.000602 26 C -2.913699 -8.237663 1.024789 -0.004733 0.002233 0.002235 27 C -2.415165 -10.992210 0.628133 -0.000113 0.000272 0.000166 28 C -0.209720 -11.264540 -0.536191 0.000052 0.000028 -0.000046 29 C 0.912662 -8.709833 -0.993078 0.000094 -0.000234 -0.000065 30 H -3.737791 -12.410424 1.250808 -0.000003 0.000026 -0.000005 31 H 0.746137 -12.964071 -1.124671 -0.000003 0.000003 0.000011 32 O -4.718118 -7.291215 2.017034 0.005542 -0.002504 -0.002894 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 32 xyz: 1(-) wall time: 81100.4 date: Sat Jul 28 11:26:14 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 81102.0 Time prior to 1st pass: 81102.0 Total DFT energy = -969.525327503733 One electron energy = -4405.505957960911 Coulomb energy = 2014.124022469979 Exchange-Corr. energy = -134.537063211614 Nuclear repulsion energy = 1556.393671198813 Numeric. integr. density = 150.000011430914 Total iterative time = 283.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000006 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000010 0.000002 -0.000014 3 C -1.419619 10.230156 -0.281928 -0.000004 -0.000010 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000007 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000016 0.000005 6 C 3.875455 9.430979 0.338372 -0.000005 -0.000015 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000000 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 0.000002 0.000028 12 C 0.502343 3.710568 -0.021173 0.000011 0.000030 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000016 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000002 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000003 -0.000024 0.000001 16 C -2.218827 -0.119339 -0.637276 -0.000018 0.000009 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000014 -0.000001 0.000048 18 C -0.504404 -4.279826 -0.019784 -0.000013 -0.000101 -0.000034 19 C 1.832246 -3.216824 0.577856 -0.000003 0.000012 -0.000016 20 C 2.132226 -0.620543 0.554272 0.000009 -0.000001 0.000003 21 H 3.936515 0.216059 1.010132 -0.000004 0.000006 0.000005 22 H -3.822607 1.040044 -1.149034 0.000006 0.000011 -0.000007 23 H -4.341416 -3.530002 -1.104182 -0.000003 0.000017 -0.000025 24 H 3.410574 -4.420021 1.044284 -0.000004 -0.000001 0.000000 25 N -0.820235 -6.949360 0.003531 0.000802 -0.000092 -0.000410 26 C -2.913699 -8.237663 1.024789 0.004620 -0.002139 -0.002141 27 C -2.415165 -10.992210 0.628133 0.000099 -0.000268 -0.000180 28 C -0.209720 -11.264540 -0.536191 -0.000068 -0.000024 0.000005 29 C 0.912662 -8.709833 -0.993078 -0.000119 0.000250 -0.000003 30 H -3.737791 -12.410424 1.250808 0.000001 -0.000026 0.000003 31 H 0.746137 -12.964071 -1.124671 0.000020 -0.000005 0.000023 32 O -4.738118 -7.291215 2.017034 -0.005426 0.002408 0.002773 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 32 xyz: 2(+) wall time: 81518.9 date: Sat Jul 28 11:33:13 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 81520.4 Time prior to 1st pass: 81520.4 Total DFT energy = -969.525343774216 One electron energy = -4405.849832074411 Coulomb energy = 2014.300616401859 Exchange-Corr. energy = -134.539098167106 Nuclear repulsion energy = 1556.562970065442 Numeric. integr. density = 150.000011358567 Total iterative time = 332.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000011 4 C -0.392322 7.814902 -0.153234 0.000015 0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000015 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000002 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 -0.000001 0.000028 12 C 0.502343 3.710568 -0.021173 0.000009 0.000039 -0.000016 13 N 2.703159 4.824009 0.232455 -0.000001 -0.000020 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000009 -0.000028 -0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000017 0.000017 0.000007 17 C -2.530114 -2.719454 -0.638419 0.000010 -0.000035 0.000064 18 C -0.504404 -4.279826 -0.019784 0.000012 0.000003 -0.000049 19 C 1.832246 -3.216824 0.577856 0.000002 0.000007 -0.000017 20 C 2.132226 -0.620543 0.554272 0.000010 -0.000005 0.000006 21 H 3.936515 0.216059 1.010132 -0.000004 0.000006 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000008 -0.000005 23 H -4.341416 -3.530002 -1.104182 -0.000018 -0.000004 -0.000021 24 H 3.410574 -4.420021 1.044284 -0.000001 0.000001 0.000001 25 N -0.820235 -6.949360 0.003531 -0.000017 0.000335 0.000123 26 C -2.913699 -8.237663 1.024789 0.002072 -0.002254 -0.001154 27 C -2.415165 -10.992210 0.628133 0.000439 -0.000144 -0.000256 28 C -0.209720 -11.264540 -0.536191 -0.000019 -0.000079 -0.000020 29 C 0.912662 -8.709833 -0.993078 -0.000022 -0.000096 -0.000039 30 H -3.737791 -12.410424 1.250808 -0.000016 0.000026 0.000009 31 H 0.746137 -12.964071 -1.124671 0.000033 0.000006 0.000005 32 O -4.728118 -7.281215 2.017034 -0.002443 0.002186 0.001339 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 32 xyz: 2(-) wall time: 81989.3 date: Sat Jul 28 11:41:03 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 81990.9 Time prior to 1st pass: 81990.9 Total DFT energy = -969.525343909153 One electron energy = -4405.875300808068 Coulomb energy = 2014.313393354004 Exchange-Corr. energy = -134.543165972852 Nuclear repulsion energy = 1556.579729517764 Numeric. integr. density = 150.000011324078 Total iterative time = 282.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000005 0.000004 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000007 0.000010 4 C -0.392322 7.814902 -0.153234 0.000012 0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000035 -0.000012 13 N 2.703159 4.824009 0.232455 0.000001 -0.000016 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000007 -0.000033 0.000008 16 C -2.218827 -0.119339 -0.637276 -0.000003 -0.000007 -0.000010 17 C -2.530114 -2.719454 -0.638419 -0.000010 -0.000004 0.000012 18 C -0.504404 -4.279826 -0.019784 -0.000028 0.000050 -0.000042 19 C 1.832246 -3.216824 0.577856 -0.000013 -0.000034 -0.000022 20 C 2.132226 -0.620543 0.554272 0.000008 0.000014 0.000003 21 H 3.936515 0.216059 1.010132 -0.000005 0.000003 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000006 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000017 0.000016 -0.000000 24 H 3.410574 -4.420021 1.044284 0.000004 0.000004 0.000006 25 N -0.820235 -6.949360 0.003531 0.000089 -0.000378 0.000061 26 C -2.913699 -8.237663 1.024789 -0.002096 0.002261 0.001176 27 C -2.415165 -10.992210 0.628133 -0.000459 0.000149 0.000243 28 C -0.209720 -11.264540 -0.536191 0.000003 0.000084 -0.000021 29 C 0.912662 -8.709833 -0.993078 -0.000004 0.000115 -0.000029 30 H -3.737791 -12.410424 1.250808 0.000013 -0.000024 -0.000010 31 H 0.746137 -12.964071 -1.124671 -0.000017 -0.000008 0.000030 32 O -4.728118 -7.301215 2.017034 0.002466 -0.002195 -0.001383 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 32 xyz: 3(+) wall time: 82412.6 date: Sat Jul 28 11:48:06 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 82414.2 Time prior to 1st pass: 82414.2 Total DFT energy = -969.525345625044 One electron energy = -4405.665106836149 Coulomb energy = 2014.205597659099 Exchange-Corr. energy = -134.538860350351 Nuclear repulsion energy = 1556.473023902357 Numeric. integr. density = 150.000011428235 Total iterative time = 298.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000008 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 0.000004 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000015 0.000005 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000002 0.000028 12 C 0.502343 3.710568 -0.021173 0.000011 0.000034 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000016 0.000001 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000006 -0.000028 0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000005 0.000011 0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000014 -0.000007 0.000029 18 C -0.504404 -4.279826 -0.019784 -0.000017 -0.000030 -0.000055 19 C 1.832246 -3.216824 0.577856 -0.000000 0.000002 -0.000015 20 C 2.132226 -0.620543 0.554272 0.000012 0.000000 0.000005 21 H 3.936515 0.216059 1.010132 -0.000004 0.000005 0.000005 22 H -3.822607 1.040044 -1.149034 0.000006 0.000009 -0.000007 23 H -4.341416 -3.530002 -1.104182 0.000010 0.000016 -0.000015 24 H 3.410574 -4.420021 1.044284 0.000000 0.000001 0.000001 25 N -0.820235 -6.949360 0.003531 0.000518 -0.000054 0.000005 26 C -2.913699 -8.237663 1.024789 0.002180 -0.001203 -0.001896 27 C -2.415165 -10.992210 0.628133 0.000178 -0.000161 0.000093 28 C -0.209720 -11.264540 -0.536191 -0.000038 -0.000019 0.000000 29 C 0.912662 -8.709833 -0.993078 -0.000026 0.000129 0.000063 30 H -3.737791 -12.410424 1.250808 -0.000007 -0.000012 -0.000010 31 H 0.746137 -12.964071 -1.124671 0.000002 -0.000001 -0.000006 32 O -4.728118 -7.291215 2.027034 -0.002821 0.001349 0.001847 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 32 xyz: 3(-) wall time: 82853.6 date: Sat Jul 28 11:55:27 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 82855.1 Time prior to 1st pass: 82855.1 Total DFT energy = -969.525345419059 One electron energy = -4406.059695923837 Coulomb energy = 2014.408242057967 Exchange-Corr. energy = -134.543403689997 Nuclear repulsion energy = 1556.669512136808 Numeric. integr. density = 150.000011257116 Total iterative time = 451.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000010 4 C -0.392322 7.814902 -0.153234 0.000014 -0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000000 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 -0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000007 0.000041 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000000 -0.000020 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000006 15 C 0.109887 0.975139 -0.040737 0.000004 -0.000034 0.000004 16 C -2.218827 -0.119339 -0.637276 -0.000016 -0.000003 -0.000004 17 C -2.530114 -2.719454 -0.638419 0.000014 -0.000031 0.000047 18 C -0.504404 -4.279826 -0.019784 0.000002 0.000084 -0.000035 19 C 1.832246 -3.216824 0.577856 -0.000010 -0.000028 -0.000023 20 C 2.132226 -0.620543 0.554272 0.000006 0.000009 0.000004 21 H 3.936515 0.216059 1.010132 -0.000005 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000007 0.000005 -0.000005 23 H -4.341416 -3.530002 -1.104182 -0.000011 -0.000003 -0.000006 24 H 3.410574 -4.420021 1.044284 0.000003 0.000004 0.000006 25 N -0.820235 -6.949360 0.003531 -0.000451 0.000013 0.000179 26 C -2.913699 -8.237663 1.024789 -0.002206 0.001230 0.001896 27 C -2.415165 -10.992210 0.628133 -0.000193 0.000163 -0.000111 28 C -0.209720 -11.264540 -0.536191 0.000023 0.000022 -0.000041 29 C 0.912662 -8.709833 -0.993078 -0.000000 -0.000111 -0.000132 30 H -3.737791 -12.410424 1.250808 0.000005 0.000011 0.000009 31 H 0.746137 -12.964071 -1.124671 0.000015 -0.000001 0.000041 32 O -4.728118 -7.291215 2.007034 0.002845 -0.001374 -0.001863 33 O 2.887478 -8.230210 -2.011245 0.000000 0.000000 0.000000 atom: 33 xyz: 1(+) wall time: 83447.3 date: Sat Jul 28 12:05:21 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 83448.9 Time prior to 1st pass: 83448.9 Total DFT energy = -969.525323119680 One electron energy = -4405.514239342470 Coulomb energy = 2014.128338691144 Exchange-Corr. energy = -134.536719527968 Nuclear repulsion energy = 1556.397297059615 Numeric. integr. density = 150.000011308522 Total iterative time = 299.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000008 0.000007 -0.000013 2 C 0.257144 12.236696 -0.094139 0.000009 0.000001 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000010 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000005 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000016 0.000005 6 C 3.875455 9.430979 0.338372 -0.000005 -0.000014 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000003 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000003 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000009 0.000031 -0.000014 13 N 2.703159 4.824009 0.232455 0.000002 -0.000017 0.000000 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000001 -0.000027 0.000005 16 C -2.218827 -0.119339 -0.637276 -0.000011 -0.000002 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000002 0.000011 0.000033 18 C -0.504404 -4.279826 -0.019784 -0.000036 -0.000097 -0.000053 19 C 1.832246 -3.216824 0.577856 -0.000019 0.000004 -0.000036 20 C 2.132226 -0.620543 0.554272 0.000021 0.000007 0.000003 21 H 3.936515 0.216059 1.010132 -0.000005 0.000008 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000010 -0.000005 23 H -4.341416 -3.530002 -1.104182 0.000003 0.000002 -0.000007 24 H 3.410574 -4.420021 1.044284 0.000010 0.000009 0.000020 25 N -0.820235 -6.949360 0.003531 -0.000671 0.000171 0.000574 26 C -2.913699 -8.237663 1.024789 0.000155 0.000184 -0.000029 27 C -2.415165 -10.992210 0.628133 0.000042 -0.000056 -0.000032 28 C -0.209720 -11.264540 -0.536191 -0.000275 -0.000233 0.000213 29 C 0.912662 -8.709833 -0.993078 -0.005420 -0.001327 0.002380 30 H -3.737791 -12.410424 1.250808 -0.000018 0.000001 -0.000004 31 H 0.746137 -12.964071 -1.124671 0.000005 -0.000020 0.000012 32 O -4.728118 -7.291215 2.017034 -0.000095 -0.000022 0.000019 33 O 2.897478 -8.230210 -2.011245 0.006297 0.001357 -0.003094 atom: 33 xyz: 1(-) wall time: 83884.6 date: Sat Jul 28 12:12:38 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 83886.2 Time prior to 1st pass: 83886.2 Total DFT energy = -969.525322585880 One electron energy = -4406.212304016880 Coulomb energy = 2014.486396677519 Exchange-Corr. energy = -134.545590993356 Nuclear repulsion energy = 1556.746175746837 Numeric. integr. density = 150.000011381414 Total iterative time = 306.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000003 0.000002 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000004 -0.000003 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000007 -0.000004 0.000011 4 C -0.392322 7.814902 -0.153234 0.000013 -0.000001 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000011 0.000005 6 C 3.875455 9.430979 0.338372 -0.000001 -0.000010 0.000036 7 H -0.458696 14.148626 -0.184679 0.000002 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000013 0.000000 0.000027 12 C 0.502343 3.710568 -0.021173 0.000010 0.000043 -0.000015 13 N 2.703159 4.824009 0.232455 -0.000003 -0.000020 0.000002 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000002 -0.000035 0.000001 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000011 -0.000003 17 C -2.530114 -2.719454 -0.638419 -0.000003 -0.000048 0.000043 18 C -0.504404 -4.279826 -0.019784 0.000021 0.000152 -0.000038 19 C 1.832246 -3.216824 0.577856 0.000009 -0.000031 -0.000002 20 C 2.132226 -0.620543 0.554272 -0.000002 0.000003 0.000007 21 H 3.936515 0.216059 1.010132 -0.000005 0.000001 0.000005 22 H -3.822607 1.040044 -1.149034 0.000007 0.000005 -0.000007 23 H -4.341416 -3.530002 -1.104182 -0.000004 0.000010 -0.000014 24 H 3.410574 -4.420021 1.044284 -0.000007 -0.000004 -0.000012 25 N -0.820235 -6.949360 0.003531 0.000746 -0.000216 -0.000395 26 C -2.913699 -8.237663 1.024789 -0.000147 -0.000174 0.000034 27 C -2.415165 -10.992210 0.628133 -0.000058 0.000057 0.000017 28 C -0.209720 -11.264540 -0.536191 0.000260 0.000240 -0.000256 29 C 0.912662 -8.709833 -0.993078 0.005562 0.001397 -0.002559 30 H -3.737791 -12.410424 1.250808 0.000016 -0.000002 0.000003 31 H 0.746137 -12.964071 -1.124671 0.000012 0.000019 0.000023 32 O -4.728118 -7.291215 2.017034 0.000084 0.000013 -0.000044 33 O 2.877478 -8.230210 -2.011245 -0.006480 -0.001420 0.003206 atom: 33 xyz: 2(+) wall time: 84328.6 date: Sat Jul 28 12:20:02 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 84330.1 Time prior to 1st pass: 84330.1 Total DFT energy = -969.525348584727 One electron energy = -4405.936033251528 Coulomb energy = 2014.344782936439 Exchange-Corr. energy = -134.540129580851 Nuclear repulsion energy = 1556.606031311213 Numeric. integr. density = 150.000011432989 Total iterative time = 267.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000006 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000010 4 C -0.392322 7.814902 -0.153234 0.000015 0.000002 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000014 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000002 0.000027 12 C 0.502343 3.710568 -0.021173 0.000010 0.000041 -0.000013 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000020 0.000001 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000004 -0.000032 0.000008 16 C -2.218827 -0.119339 -0.637276 -0.000011 -0.000002 -0.000003 17 C -2.530114 -2.719454 -0.638419 -0.000003 -0.000003 0.000037 18 C -0.504404 -4.279826 -0.019784 -0.000027 0.000039 -0.000039 19 C 1.832246 -3.216824 0.577856 -0.000016 -0.000027 -0.000041 20 C 2.132226 -0.620543 0.554272 0.000017 0.000011 -0.000003 21 H 3.936515 0.216059 1.010132 -0.000005 0.000005 0.000005 22 H -3.822607 1.040044 -1.149034 0.000007 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000000 0.000005 -0.000009 24 H 3.410574 -4.420021 1.044284 0.000015 -0.000013 0.000010 25 N -0.820235 -6.949360 0.003531 0.000351 0.000274 -0.000065 26 C -2.913699 -8.237663 1.024789 -0.000047 -0.000147 0.000018 27 C -2.415165 -10.992210 0.628133 -0.000028 -0.000069 -0.000000 28 C -0.209720 -11.264540 -0.536191 -0.000420 0.000027 0.000186 29 C 0.912662 -8.709833 -0.993078 -0.001276 -0.001396 0.000598 30 H -3.737791 -12.410424 1.250808 -0.000021 0.000012 0.000012 31 H 0.746137 -12.964071 -1.124671 0.000030 0.000026 0.000008 32 O -4.728118 -7.291215 2.017034 0.000041 0.000031 -0.000035 33 O 2.887478 -8.220210 -2.011245 0.001384 0.001232 -0.000674 atom: 33 xyz: 2(-) wall time: 84733.4 date: Sat Jul 28 12:26:47 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 84735.0 Time prior to 1st pass: 84735.0 Total DFT energy = -969.525348676595 One electron energy = -4405.788839625850 Coulomb energy = 2014.269089404657 Exchange-Corr. energy = -134.542123783440 Nuclear repulsion energy = 1556.536525328037 Numeric. integr. density = 150.000011244742 Total iterative time = 271.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000006 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000007 -0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000008 0.000011 4 C -0.392322 7.814902 -0.153234 0.000012 0.000002 -0.000036 5 C 2.221421 7.383301 0.157717 -0.000006 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000003 -0.000012 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 0.000003 0.000028 12 C 0.502343 3.710568 -0.021173 0.000008 0.000034 -0.000016 13 N 2.703159 4.824009 0.232455 0.000001 -0.000016 0.000002 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 -0.000006 -0.000030 -0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000010 0.000011 0.000000 17 C -2.530114 -2.719454 -0.638419 0.000003 -0.000033 0.000039 18 C -0.504404 -4.279826 -0.019784 0.000012 0.000013 -0.000051 19 C 1.832246 -3.216824 0.577856 0.000006 0.000002 0.000003 20 C 2.132226 -0.620543 0.554272 0.000001 -0.000004 0.000012 21 H 3.936515 0.216059 1.010132 -0.000004 0.000004 0.000006 22 H -3.822607 1.040044 -1.149034 0.000006 0.000007 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000008 -0.000012 24 H 3.410574 -4.420021 1.044284 -0.000012 0.000018 -0.000003 25 N -0.820235 -6.949360 0.003531 -0.000285 -0.000316 0.000251 26 C -2.913699 -8.237663 1.024789 0.000056 0.000159 -0.000013 27 C -2.415165 -10.992210 0.628133 0.000014 0.000071 -0.000015 28 C -0.209720 -11.264540 -0.536191 0.000407 -0.000023 -0.000228 29 C 0.912662 -8.709833 -0.993078 0.001243 0.001401 -0.000662 30 H -3.737791 -12.410424 1.250808 0.000019 -0.000013 -0.000013 31 H 0.746137 -12.964071 -1.124671 -0.000012 -0.000026 0.000026 32 O -4.728118 -7.291215 2.017034 -0.000053 -0.000040 0.000010 33 O 2.887478 -8.240210 -2.011245 -0.001388 -0.001232 0.000665 atom: 33 xyz: 3(+) wall time: 85141.6 date: Sat Jul 28 12:33:35 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 85143.1 Time prior to 1st pass: 85143.1 Total DFT energy = -969.525345161591 One electron energy = -4406.061794085159 Coulomb energy = 2014.409312337434 Exchange-Corr. energy = -134.543465226872 Nuclear repulsion energy = 1556.670601813005 Numeric. integr. density = 150.000011214130 Total iterative time = 301.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000004 0.000003 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000005 -0.000002 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000006 -0.000006 0.000011 4 C -0.392322 7.814902 -0.153234 0.000014 0.000000 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000007 0.000013 0.000005 6 C 3.875455 9.430979 0.338372 -0.000002 -0.000011 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000019 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000012 -0.000001 0.000028 12 C 0.502343 3.710568 -0.021173 0.000010 0.000041 -0.000014 13 N 2.703159 4.824009 0.232455 -0.000002 -0.000020 0.000002 14 H -3.288953 5.030740 -0.395342 0.000004 -0.000001 -0.000008 15 C 0.109887 0.975139 -0.040737 -0.000006 -0.000033 0.000002 16 C -2.218827 -0.119339 -0.637276 -0.000007 0.000008 -0.000001 17 C -2.530114 -2.719454 -0.638419 0.000002 -0.000035 0.000042 18 C -0.504404 -4.279826 -0.019784 -0.000004 0.000084 -0.000057 19 C 1.832246 -3.216824 0.577856 -0.000021 -0.000021 -0.000028 20 C 2.132226 -0.620543 0.554272 0.000012 -0.000003 0.000008 21 H 3.936515 0.216059 1.010132 -0.000005 0.000003 0.000005 22 H -3.822607 1.040044 -1.149034 0.000007 0.000006 -0.000006 23 H -4.341416 -3.530002 -1.104182 -0.000001 0.000008 -0.000013 24 H 3.410574 -4.420021 1.044284 0.000009 -0.000009 -0.000001 25 N -0.820235 -6.949360 0.003531 0.000512 -0.000110 0.000004 26 C -2.913699 -8.237663 1.024789 -0.000036 -0.000104 0.000102 27 C -2.415165 -10.992210 0.628133 -0.000032 0.000031 0.000012 28 C -0.209720 -11.264540 -0.536191 0.000223 0.000121 0.000073 29 C 0.912662 -8.709833 -0.993078 0.002489 0.000693 -0.001999 30 H -3.737791 -12.410424 1.250808 -0.000007 0.000001 -0.000024 31 H 0.746137 -12.964071 -1.124671 0.000005 0.000011 0.000008 32 O -4.728118 -7.291215 2.017034 0.000030 0.000010 -0.000051 33 O 2.887478 -8.230210 -2.001245 -0.003174 -0.000679 0.001931 atom: 33 xyz: 3(-) wall time: 85584.9 date: Sat Jul 28 12:40:59 2018 NWChem DFT Module ----------------- Caching 1-el integrals Time after variat. SCF: 85586.5 Time prior to 1st pass: 85586.5 Total DFT energy = -969.525345057660 One electron energy = -4405.663031975017 Coulomb energy = 2014.204539261301 Exchange-Corr. energy = -134.538799623706 Nuclear repulsion energy = 1556.471947279762 Numeric. integr. density = 150.000011470041 Total iterative time = 311.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 2.864707 11.841933 0.209705 -0.000007 0.000005 -0.000012 2 C 0.257144 12.236696 -0.094139 0.000008 0.000000 -0.000015 3 C -1.419619 10.230156 -0.281928 -0.000005 -0.000008 0.000010 4 C -0.392322 7.814902 -0.153234 0.000013 0.000003 -0.000035 5 C 2.221421 7.383301 0.157717 -0.000006 0.000015 0.000005 6 C 3.875455 9.430979 0.338372 -0.000004 -0.000013 0.000036 7 H -0.458696 14.148626 -0.184679 0.000003 0.000003 0.000009 8 H -3.425387 10.545372 -0.517460 -0.000001 -0.000001 0.000003 9 H 5.880786 9.120219 0.571438 0.000002 -0.000002 -0.000018 10 H 4.102278 13.462493 0.345730 -0.000001 0.000002 0.000005 11 N -1.440301 5.432741 -0.270648 -0.000011 0.000001 0.000027 12 C 0.502343 3.710568 -0.021173 0.000008 0.000034 -0.000014 13 N 2.703159 4.824009 0.232455 0.000001 -0.000017 0.000000 14 H -3.288953 5.030740 -0.395342 0.000005 -0.000003 -0.000007 15 C 0.109887 0.975139 -0.040737 0.000004 -0.000029 0.000004 16 C -2.218827 -0.119339 -0.637276 -0.000014 0.000001 -0.000002 17 C -2.530114 -2.719454 -0.638419 -0.000002 -0.000002 0.000034 18 C -0.504404 -4.279826 -0.019784 -0.000011 -0.000031 -0.000034 19 C 1.832246 -3.216824 0.577856 0.000010 -0.000005 -0.000011 20 C 2.132226 -0.620543 0.554272 0.000006 0.000013 0.000002 21 H 3.936515 0.216059 1.010132 -0.000004 0.000006 0.000007 22 H -3.822607 1.040044 -1.149034 0.000006 0.000009 -0.000006 23 H -4.341416 -3.530002 -1.104182 0.000000 0.000004 -0.000008 24 H 3.410574 -4.420021 1.044284 -0.000006 0.000014 0.000008 25 N -0.820235 -6.949360 0.003531 -0.000442 0.000068 0.000182 26 C -2.913699 -8.237663 1.024789 0.000045 0.000116 -0.000097 27 C -2.415165 -10.992210 0.628133 0.000017 -0.000029 -0.000028 28 C -0.209720 -11.264540 -0.536191 -0.000238 -0.000117 -0.000111 29 C 0.912662 -8.709833 -0.993078 -0.002475 -0.000667 0.001935 30 H -3.737791 -12.410424 1.250808 0.000005 -0.000002 0.000023 31 H 0.746137 -12.964071 -1.124671 0.000012 -0.000013 0.000027 32 O -4.728118 -7.291215 2.017034 -0.000042 -0.000019 0.000026 33 O 2.887478 -8.230210 -2.021245 0.003125 0.000662 -0.001945 finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 7 8 1 0.6495 0.0376 0.0597 -0.2885 0.0554 -0.0262 -0.0420 -0.0611 2 0.0376 0.7160 0.0017 -0.0073 -0.1291 -0.0006 -0.0168 0.0391 3 0.0597 0.0017 0.1400 -0.0260 0.0067 -0.0669 -0.0057 -0.0073 4 -0.2885 -0.0073 -0.0260 0.6332 -0.0155 0.0581 -0.2136 -0.0767 5 0.0554 -0.1291 0.0067 -0.0155 0.7289 -0.0041 -0.1347 -0.2486 6 -0.0262 -0.0006 -0.0669 0.0581 -0.0041 0.1399 -0.0174 -0.0082 7 -0.0420 -0.0168 -0.0057 -0.2136 -0.1347 -0.0174 0.7363 -0.0118 8 -0.0611 0.0391 -0.0073 -0.0767 -0.2486 -0.0082 -0.0118 0.6477 9 -0.0055 -0.0022 0.0068 -0.0178 -0.0150 -0.0610 0.0715 -0.0032 10 -0.0328 0.0231 -0.0034 0.0524 -0.0020 0.0055 -0.1703 0.0653 11 0.0362 -0.0211 0.0043 -0.0417 -0.0664 -0.0045 0.1097 -0.2774 12 -0.0035 0.0028 -0.0044 0.0058 0.0001 0.0054 -0.0139 0.0082 13 0.0525 -0.0292 0.0056 -0.0466 -0.0153 -0.0049 -0.0035 0.0630 14 0.0097 -0.0660 0.0016 -0.0291 -0.0063 -0.0034 0.0309 0.0170 15 0.0056 -0.0030 0.0059 -0.0047 -0.0019 -0.0053 -0.0011 0.0075 16 -0.1607 0.1062 -0.0121 -0.0134 0.0337 -0.0025 -0.0006 -0.0038 17 0.0481 -0.3110 0.0067 0.0789 0.0110 0.0092 -0.0119 -0.0539 18 -0.0119 0.0135 -0.0624 -0.0027 0.0039 0.0066 0.0002 -0.0002 19 -0.0064 0.0303 -0.0012 -0.0927 0.0912 -0.0071 0.0102 -0.0201 20 -0.0004 -0.0009 -0.0000 0.0907 -0.3019 0.0116 0.0101 -0.0188 21 -0.0010 0.0035 0.0024 -0.0070 0.0116 -0.0356 0.0008 -0.0023 22 0.0003 -0.0038 -0.0008 -0.0154 0.0056 -0.0021 -0.3239 0.0429 23 -0.0028 -0.0034 -0.0003 -0.0246 0.0092 -0.0029 0.0441 -0.0672 24 -0.0009 -0.0004 0.0073 -0.0020 0.0007 0.0025 -0.0342 0.0051 25 -0.0066 -0.0003 -0.0011 0.0018 0.0020 -0.0007 0.0003 -0.0005 26 0.0294 0.0012 0.0034 0.0012 -0.0049 0.0002 -0.0003 -0.0011 27 -0.0013 -0.0000 0.0032 -0.0007 0.0003 0.0078 0.0002 -0.0001 28 -0.1604 -0.1333 -0.0139 -0.0148 -0.0263 -0.0018 -0.0049 0.0021 29 -0.1332 -0.2330 -0.0146 0.0047 0.0069 0.0005 0.0014 0.0012 30 -0.0139 -0.0146 -0.0365 -0.0020 -0.0031 0.0019 -0.0012 0.0002 31 -0.0065 0.0054 -0.0007 0.0059 0.0069 -0.0000 0.0198 0.0011 32 -0.0081 -0.0030 -0.0009 0.0102 0.0061 0.0012 -0.0196 -0.0419 33 -0.0009 0.0009 -0.0014 0.0005 0.0010 0.0057 0.0025 -0.0004 34 0.0062 -0.0119 0.0008 -0.0087 0.0021 -0.0011 -0.0052 -0.0035 35 0.0060 -0.0041 0.0007 -0.0050 -0.0043 -0.0006 -0.0050 0.0056 36 0.0007 -0.0014 0.0006 -0.0013 0.0002 0.0008 -0.0009 -0.0002 37 -0.0050 0.0007 -0.0013 0.0021 -0.0027 0.0004 -0.0056 0.0006 38 -0.0166 0.0156 -0.0020 0.0146 0.0004 0.0016 0.0038 -0.0046 39 -0.0012 0.0000 0.0059 0.0003 -0.0004 -0.0015 -0.0010 0.0002 40 0.0007 -0.0002 0.0001 -0.0009 -0.0002 -0.0001 0.0012 0.0007 41 0.0004 -0.0002 0.0001 -0.0003 -0.0003 -0.0001 0.0006 0.0016 42 0.0003 -0.0001 -0.0002 -0.0002 -0.0001 -0.0002 0.0002 0.0004 43 -0.0005 -0.0002 -0.0000 -0.0006 0.0001 -0.0001 0.0017 0.0015 44 -0.0019 0.0012 -0.0002 0.0013 0.0004 0.0001 0.0001 -0.0006 45 -0.0000 -0.0001 -0.0004 -0.0001 0.0000 -0.0001 -0.0000 0.0000 46 0.0000 -0.0001 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0005 47 0.0005 -0.0008 0.0000 -0.0008 -0.0002 -0.0001 0.0001 0.0006 48 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 49 -0.0002 0.0001 -0.0001 0.0001 0.0003 0.0000 0.0000 -0.0002 50 -0.0001 0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0000 0.0002 51 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 52 0.0000 0.0002 0.0000 0.0002 -0.0001 0.0000 -0.0000 -0.0000 53 -0.0000 0.0001 -0.0000 0.0001 0.0003 0.0000 0.0001 -0.0003 54 0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 55 0.0002 -0.0003 0.0000 -0.0004 -0.0002 -0.0001 0.0002 0.0006 56 -0.0002 -0.0001 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 57 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0001 0.0002 58 -0.0000 -0.0001 -0.0000 -0.0001 -0.0003 0.0000 -0.0003 0.0001 59 0.0005 -0.0002 0.0001 -0.0001 -0.0004 0.0000 -0.0004 0.0000 60 -0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 61 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 62 0.0002 -0.0001 0.0000 -0.0001 -0.0000 -0.0000 -0.0001 0.0000 63 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 64 0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 0.0000 0.0002 65 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 66 0.0001 -0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0001 67 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 68 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 69 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 70 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 71 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 72 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 73 0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0000 0.0001 74 0.0008 -0.0008 0.0001 -0.0008 -0.0008 -0.0001 -0.0002 0.0010 75 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76 -0.0007 0.0006 -0.0001 0.0007 0.0007 0.0001 0.0002 -0.0008 77 -0.0002 0.0003 -0.0000 0.0002 0.0003 0.0000 0.0001 -0.0003 78 0.0002 -0.0002 0.0000 -0.0002 -0.0002 -0.0000 -0.0001 0.0002 79 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 80 0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0000 0.0002 81 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 82 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 83 0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0000 0.0002 84 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 85 0.0006 -0.0006 0.0001 -0.0006 -0.0005 -0.0001 -0.0002 0.0007 86 -0.0004 0.0004 -0.0001 0.0004 0.0004 0.0001 0.0001 -0.0005 87 -0.0002 0.0002 -0.0000 0.0002 0.0002 0.0000 0.0001 -0.0002 88 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 89 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 90 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 91 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 92 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 93 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 94 0.0003 -0.0002 0.0000 -0.0003 -0.0003 -0.0000 -0.0001 0.0003 95 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 96 -0.0001 0.0001 -0.0000 0.0002 0.0001 0.0000 0.0001 -0.0001 97 -0.0003 0.0003 -0.0000 0.0003 0.0002 0.0000 0.0001 -0.0003 98 0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0000 0.0001 99 0.0002 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0001 0.0001 9 10 11 12 13 14 15 16 1 -0.0055 -0.0328 0.0362 -0.0035 0.0525 0.0097 0.0056 -0.1607 2 -0.0022 0.0231 -0.0211 0.0028 -0.0292 -0.0660 -0.0030 0.1062 3 0.0068 -0.0034 0.0043 -0.0044 0.0056 0.0016 0.0059 -0.0121 4 -0.0178 0.0524 -0.0417 0.0058 -0.0466 -0.0291 -0.0047 -0.0134 5 -0.0150 -0.0020 -0.0664 0.0001 -0.0153 -0.0063 -0.0019 0.0337 6 -0.0610 0.0055 -0.0045 0.0054 -0.0049 -0.0034 -0.0053 -0.0025 7 0.0715 -0.1703 0.1097 -0.0139 -0.0035 0.0309 -0.0011 -0.0006 8 -0.0032 0.0653 -0.2774 0.0082 0.0630 0.0170 0.0075 -0.0038 9 0.1323 -0.0135 0.0138 -0.0562 -0.0013 0.0036 0.0044 0.0001 10 -0.0135 0.6162 -0.0722 0.0545 -0.2495 0.0401 -0.0200 -0.0318 11 0.0138 -0.0722 0.7988 -0.0114 -0.0054 -0.1116 -0.0009 -0.0205 12 -0.0562 0.0545 -0.0114 0.1502 -0.0195 0.0045 -0.0856 -0.0040 13 -0.0013 -0.2495 -0.0054 -0.0195 0.6675 0.1095 0.0588 -0.2216 14 0.0036 0.0401 -0.1116 0.0045 0.1095 0.7129 0.0087 -0.1151 15 0.0044 -0.0200 -0.0009 -0.0856 0.0588 0.0087 0.1694 -0.0181 16 0.0001 -0.0318 -0.0205 -0.0040 -0.2216 -0.1151 -0.0181 0.7371 17 -0.0012 -0.0472 0.0422 -0.0056 -0.0817 -0.2124 -0.0085 -0.0232 18 -0.0016 -0.0041 -0.0025 0.0035 -0.0182 -0.0125 -0.0628 0.0699 19 0.0009 -0.0022 -0.0034 -0.0010 -0.0010 -0.0011 -0.0000 -0.0055 20 0.0013 -0.0039 -0.0017 -0.0004 -0.0005 0.0002 -0.0001 0.0007 21 0.0031 -0.0011 -0.0004 0.0065 -0.0000 -0.0001 -0.0010 -0.0014 22 -0.0341 -0.0083 -0.0005 -0.0014 0.0021 0.0009 -0.0005 0.0004 23 0.0053 0.0300 0.0012 0.0035 -0.0005 -0.0041 -0.0001 -0.0001 24 -0.0373 -0.0015 -0.0001 0.0032 -0.0005 0.0002 0.0063 0.0002 25 0.0002 0.0001 -0.0027 -0.0007 -0.0162 0.0058 -0.0025 -0.3293 26 -0.0000 -0.0021 -0.0034 -0.0002 -0.0251 0.0095 -0.0029 0.0394 27 -0.0011 -0.0008 -0.0002 0.0063 -0.0023 0.0005 0.0043 -0.0339 28 -0.0012 -0.0003 0.0012 0.0000 -0.0002 0.0028 -0.0009 0.0110 29 0.0002 0.0008 -0.0003 0.0001 0.0039 -0.0033 0.0005 -0.0196 30 0.0056 0.0000 0.0001 -0.0007 -0.0009 0.0004 0.0074 0.0010 31 0.0024 -0.1575 -0.0559 -0.0110 -0.0551 -0.0083 -0.0079 -0.0067 32 -0.0025 -0.0641 -0.2481 -0.0084 -0.0482 -0.0128 -0.0052 0.0024 33 -0.0007 -0.0101 -0.0044 -0.0497 -0.0076 0.0009 0.0090 -0.0009 34 -0.0010 0.0144 0.0400 -0.0004 -0.0136 -0.0764 -0.0025 0.0054 35 -0.0004 0.0010 -0.0890 0.0010 -0.0342 -0.0875 -0.0033 0.0075 36 0.0020 0.0003 0.0046 0.0107 -0.0020 -0.0088 0.0080 -0.0001 37 -0.0010 -0.0220 0.0159 -0.0044 -0.1100 0.0305 -0.0050 0.0148 38 0.0004 0.0535 -0.0302 0.0069 0.0704 -0.2333 0.0099 -0.0060 39 0.0030 -0.0044 0.0023 0.0152 -0.0056 0.0057 -0.0685 0.0019 40 0.0002 -0.0024 0.0002 0.0003 0.0000 0.0001 -0.0001 -0.0003 41 -0.0000 -0.0285 0.0059 -0.0020 -0.0024 -0.0077 -0.0003 -0.0013 42 -0.0011 -0.0006 -0.0010 -0.0059 -0.0001 -0.0007 0.0024 -0.0002 43 0.0000 -0.0056 0.0005 -0.0009 -0.0055 -0.0004 -0.0014 0.0009 44 -0.0001 0.0071 0.0048 0.0010 -0.0041 0.0103 -0.0005 -0.0016 45 0.0019 -0.0010 0.0004 0.0014 -0.0017 -0.0003 0.0063 0.0001 46 0.0000 -0.0017 0.0016 -0.0003 0.0010 -0.0022 0.0001 -0.0000 47 0.0000 -0.0016 -0.0007 -0.0001 -0.0009 -0.0040 0.0004 0.0008 48 -0.0001 -0.0005 0.0005 -0.0002 0.0001 -0.0006 0.0004 0.0000 49 -0.0000 0.0001 -0.0001 -0.0000 -0.0001 -0.0003 0.0004 0.0001 50 0.0000 0.0008 -0.0004 -0.0001 -0.0005 0.0023 -0.0004 -0.0001 51 -0.0001 0.0000 0.0000 0.0004 -0.0001 0.0002 -0.0006 0.0001 52 0.0000 -0.0001 -0.0005 -0.0002 0.0001 0.0007 -0.0003 -0.0000 53 0.0000 -0.0009 -0.0002 -0.0001 0.0007 -0.0011 0.0002 -0.0001 54 0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0004 0.0001 0.0000 55 0.0001 -0.0002 -0.0005 0.0001 0.0002 0.0001 0.0001 -0.0000 56 -0.0001 0.0009 0.0009 0.0003 -0.0007 0.0002 0.0002 -0.0001 57 -0.0002 -0.0002 -0.0002 -0.0002 -0.0000 0.0001 0.0004 -0.0001 58 -0.0001 0.0016 0.0002 0.0001 -0.0013 0.0008 -0.0001 -0.0000 59 -0.0001 0.0002 -0.0023 -0.0003 0.0018 -0.0008 -0.0001 0.0003 60 -0.0001 0.0003 0.0002 0.0004 -0.0004 -0.0000 -0.0002 0.0000 61 -0.0000 0.0001 -0.0003 -0.0000 0.0005 0.0004 0.0002 0.0001 62 0.0000 -0.0003 -0.0001 -0.0000 -0.0004 -0.0008 -0.0002 0.0000 63 0.0001 0.0001 -0.0001 0.0001 0.0003 0.0001 -0.0003 -0.0000 64 -0.0000 0.0000 -0.0014 0.0002 0.0004 0.0001 -0.0000 0.0001 65 0.0000 -0.0003 -0.0001 -0.0000 0.0001 -0.0002 0.0000 -0.0000 66 0.0001 0.0001 -0.0005 -0.0003 0.0001 -0.0001 0.0002 0.0000 67 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 68 -0.0000 0.0001 -0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 69 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 70 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 71 -0.0000 0.0002 -0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 72 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 73 -0.0000 0.0000 -0.0004 0.0001 0.0000 0.0001 0.0001 0.0000 74 0.0000 0.0003 -0.0010 0.0001 -0.0003 -0.0002 -0.0002 0.0005 75 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 76 0.0000 -0.0000 0.0011 -0.0001 0.0001 0.0004 0.0001 -0.0004 77 -0.0000 -0.0002 0.0002 -0.0000 0.0002 0.0000 0.0001 -0.0001 78 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0001 -0.0000 0.0001 79 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 80 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0001 81 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 82 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 83 -0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0001 84 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 85 0.0000 0.0000 -0.0008 0.0000 -0.0001 -0.0005 -0.0001 0.0004 86 -0.0000 -0.0002 0.0004 -0.0000 0.0002 0.0001 0.0001 -0.0002 87 -0.0000 -0.0001 0.0002 -0.0000 0.0000 0.0001 0.0000 -0.0001 88 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 89 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 90 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 91 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 92 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 93 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 94 -0.0000 -0.0000 -0.0005 0.0000 -0.0000 -0.0002 -0.0000 0.0002 95 0.0000 0.0001 0.0001 -0.0000 -0.0001 0.0001 0.0000 0.0000 96 0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0001 0.0000 -0.0001 97 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0002 0.0000 -0.0002 98 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0001 99 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0001 -0.0000 0.0001 17 18 19 20 21 22 23 24 1 0.0481 -0.0119 -0.0064 -0.0004 -0.0010 0.0003 -0.0028 -0.0009 2 -0.3110 0.0135 0.0303 -0.0009 0.0035 -0.0038 -0.0034 -0.0004 3 0.0067 -0.0624 -0.0012 -0.0000 0.0024 -0.0008 -0.0003 0.0073 4 0.0789 -0.0027 -0.0927 0.0907 -0.0070 -0.0154 -0.0246 -0.0020 5 0.0110 0.0039 0.0912 -0.3019 0.0116 0.0056 0.0092 0.0007 6 0.0092 0.0066 -0.0071 0.0116 -0.0356 -0.0021 -0.0029 0.0025 7 -0.0119 0.0002 0.0102 0.0101 0.0008 -0.3239 0.0441 -0.0342 8 -0.0539 -0.0002 -0.0201 -0.0188 -0.0023 0.0429 -0.0672 0.0051 9 -0.0012 -0.0016 0.0009 0.0013 0.0031 -0.0341 0.0053 -0.0373 10 -0.0472 -0.0041 -0.0022 -0.0039 -0.0011 -0.0083 0.0300 -0.0015 11 0.0422 -0.0025 -0.0034 -0.0017 -0.0004 -0.0005 0.0012 -0.0001 12 -0.0056 0.0035 -0.0010 -0.0004 0.0065 -0.0014 0.0035 0.0032 13 -0.0817 -0.0182 -0.0010 -0.0005 -0.0000 0.0021 -0.0005 -0.0005 14 -0.2124 -0.0125 -0.0011 0.0002 -0.0001 0.0009 -0.0041 0.0002 15 -0.0085 -0.0628 -0.0000 -0.0001 -0.0010 -0.0005 -0.0001 0.0063 16 -0.0232 0.0699 -0.0055 0.0007 -0.0014 0.0004 -0.0001 0.0002 17 0.6590 -0.0054 -0.0001 0.0016 0.0001 0.0001 -0.0014 0.0001 18 -0.0054 0.1420 -0.0013 0.0001 0.0058 0.0002 -0.0000 -0.0010 19 -0.0001 -0.0013 0.0950 -0.0975 0.0085 0.0009 0.0006 0.0006 20 0.0016 0.0001 -0.0975 0.3206 -0.0125 -0.0002 0.0011 -0.0001 21 0.0001 0.0058 0.0085 -0.0125 0.0259 0.0006 0.0001 -0.0044 22 0.0001 0.0002 0.0009 -0.0002 0.0006 0.3447 -0.0468 0.0378 23 -0.0014 -0.0000 0.0006 0.0011 0.0001 -0.0468 0.0633 -0.0056 24 0.0001 -0.0010 0.0006 -0.0001 -0.0044 0.0378 -0.0056 0.0274 25 0.0391 -0.0340 -0.0004 -0.0001 -0.0001 -0.0001 0.0001 0.0001 26 -0.0654 0.0047 0.0014 -0.0001 0.0002 0.0000 0.0001 -0.0000 27 0.0047 -0.0404 -0.0001 -0.0000 0.0002 0.0001 -0.0000 -0.0011 28 0.0111 0.0009 0.0010 0.0004 0.0005 -0.0008 -0.0012 -0.0001 29 -0.0196 -0.0022 -0.0005 0.0008 -0.0001 0.0004 0.0002 0.0000 30 0.0015 0.0031 0.0005 0.0001 -0.0035 -0.0001 -0.0002 0.0003 31 -0.0053 -0.0011 0.0011 0.0010 -0.0000 0.0012 -0.0013 0.0004 32 -0.0001 0.0005 -0.0009 -0.0010 -0.0001 -0.0002 0.0030 -0.0001 33 -0.0011 0.0024 -0.0000 0.0002 0.0012 0.0004 -0.0001 -0.0030 34 0.0213 -0.0000 -0.0005 -0.0008 -0.0000 -0.0007 0.0013 -0.0000 35 0.0030 0.0008 -0.0002 -0.0000 -0.0000 0.0005 -0.0001 0.0001 36 0.0027 0.0050 -0.0000 -0.0001 -0.0003 0.0000 0.0001 -0.0005 37 -0.0283 0.0022 0.0003 0.0003 0.0001 -0.0002 0.0016 -0.0000 38 -0.0542 -0.0005 0.0004 0.0001 0.0001 0.0005 -0.0016 0.0001 39 -0.0031 -0.0021 0.0000 0.0000 -0.0001 -0.0001 0.0002 0.0000 40 0.0005 -0.0001 -0.0000 0.0001 -0.0000 -0.0004 -0.0001 -0.0000 41 0.0015 -0.0002 0.0000 0.0001 0.0000 0.0007 -0.0007 0.0001 42 0.0002 0.0009 -0.0000 0.0000 0.0001 -0.0001 0.0000 0.0001 43 -0.0017 -0.0000 0.0001 0.0001 0.0001 0.0000 -0.0001 -0.0000 44 -0.0027 -0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0000 45 -0.0001 0.0012 0.0001 -0.0000 -0.0004 0.0000 -0.0000 0.0001 46 0.0006 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 47 0.0009 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 48 0.0001 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 49 -0.0003 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 50 -0.0005 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 51 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 52 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 53 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 54 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 55 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 56 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 57 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 58 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 59 0.0008 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0001 -0.0000 60 -0.0001 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 62 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 63 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 64 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 65 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 66 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 67 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 68 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 69 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 70 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 71 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 72 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 73 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 74 0.0007 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 75 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 76 -0.0006 -0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0000 77 -0.0002 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 78 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 79 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 80 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 81 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 82 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 83 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 84 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 85 0.0005 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 86 -0.0004 -0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0000 87 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 88 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 89 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 90 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 91 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 92 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 93 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 94 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 95 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 96 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 97 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 98 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 99 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 25 26 27 28 29 30 31 32 1 -0.0066 0.0294 -0.0013 -0.1604 -0.1332 -0.0139 -0.0065 -0.0081 2 -0.0003 0.0012 -0.0000 -0.1333 -0.2330 -0.0146 0.0054 -0.0030 3 -0.0011 0.0034 0.0032 -0.0139 -0.0146 -0.0365 -0.0007 -0.0009 4 0.0018 0.0012 -0.0007 -0.0148 0.0047 -0.0020 0.0059 0.0102 5 0.0020 -0.0049 0.0003 -0.0263 0.0069 -0.0031 0.0069 0.0061 6 -0.0007 0.0002 0.0078 -0.0018 0.0005 0.0019 -0.0000 0.0012 7 0.0003 -0.0003 0.0002 -0.0049 0.0014 -0.0012 0.0198 -0.0196 8 -0.0005 -0.0011 -0.0001 0.0021 0.0012 0.0002 0.0011 -0.0419 9 0.0002 -0.0000 -0.0011 -0.0012 0.0002 0.0056 0.0024 -0.0025 10 0.0001 -0.0021 -0.0008 -0.0003 0.0008 0.0000 -0.1575 -0.0641 11 -0.0027 -0.0034 -0.0002 0.0012 -0.0003 0.0001 -0.0559 -0.2481 12 -0.0007 -0.0002 0.0063 0.0000 0.0001 -0.0007 -0.0110 -0.0084 13 -0.0162 -0.0251 -0.0023 -0.0002 0.0039 -0.0009 -0.0551 -0.0482 14 0.0058 0.0095 0.0005 0.0028 -0.0033 0.0004 -0.0083 -0.0128 15 -0.0025 -0.0029 0.0043 -0.0009 0.0005 0.0074 -0.0079 -0.0052 16 -0.3293 0.0394 -0.0339 0.0110 -0.0196 0.0010 -0.0067 0.0024 17 0.0391 -0.0654 0.0047 0.0111 -0.0196 0.0015 -0.0053 -0.0001 18 -0.0340 0.0047 -0.0404 0.0009 -0.0022 0.0031 -0.0011 0.0005 19 -0.0004 0.0014 -0.0001 0.0010 -0.0005 0.0005 0.0011 -0.0009 20 -0.0001 -0.0001 -0.0000 0.0004 0.0008 0.0001 0.0010 -0.0010 21 -0.0001 0.0002 0.0002 0.0005 -0.0001 -0.0035 -0.0000 -0.0001 22 -0.0001 0.0000 0.0001 -0.0008 0.0004 -0.0001 0.0012 -0.0002 23 0.0001 0.0001 -0.0000 -0.0012 0.0002 -0.0002 -0.0013 0.0030 24 0.0001 -0.0000 -0.0011 -0.0001 0.0000 0.0003 0.0004 -0.0001 25 0.3490 -0.0436 0.0377 0.0007 0.0003 0.0007 -0.0008 0.0000 26 -0.0436 0.0613 -0.0052 -0.0006 0.0012 -0.0001 -0.0014 -0.0001 27 0.0377 -0.0052 0.0292 0.0006 0.0000 -0.0046 -0.0000 -0.0000 28 0.0007 -0.0006 0.0006 0.1680 0.1432 0.0159 0.0001 -0.0001 29 0.0003 0.0012 0.0000 0.1432 0.2469 0.0156 -0.0002 0.0003 30 0.0007 -0.0001 -0.0046 0.0159 0.0156 0.0270 0.0000 -0.0000 31 -0.0008 -0.0014 -0.0000 0.0001 -0.0002 0.0000 0.9166 0.0868 32 0.0000 -0.0001 -0.0000 -0.0001 0.0003 -0.0000 0.0868 0.6032 33 -0.0001 -0.0001 -0.0003 0.0000 -0.0000 -0.0002 0.0748 0.0015 34 -0.0004 -0.0004 -0.0000 0.0000 0.0004 0.0001 -0.1874 0.0679 35 -0.0001 0.0002 -0.0000 0.0002 -0.0005 0.0000 0.0706 -0.1818 36 0.0001 -0.0001 -0.0004 0.0001 0.0001 -0.0007 -0.0164 0.0114 37 0.0016 0.0020 0.0006 0.0005 -0.0014 -0.0001 -0.0992 0.0240 38 0.0005 0.0019 0.0001 0.0002 -0.0008 0.0000 -0.0178 -0.0008 39 0.0006 0.0002 -0.0034 -0.0001 -0.0001 0.0010 -0.0143 0.0022 40 0.0001 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.4419 -0.0804 41 -0.0003 -0.0004 -0.0000 0.0001 -0.0000 0.0000 -0.0795 -0.0903 42 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0275 -0.0036 43 0.0000 0.0001 -0.0000 0.0001 -0.0001 0.0000 0.0092 0.0308 44 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0037 -0.0309 45 0.0000 0.0000 0.0001 0.0001 -0.0000 -0.0002 0.0008 0.0044 46 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0014 0.0019 47 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0016 0.0021 48 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 49 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0004 50 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0013 -0.0006 51 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 52 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0005 0.0008 53 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0004 0.0013 54 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0002 55 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0010 0.0012 56 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0022 57 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0004 0.0008 58 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0053 59 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0038 -0.0012 60 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0015 61 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 62 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0009 0.0007 63 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 64 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0010 0.0008 65 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0012 66 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 67 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 68 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 69 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 70 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 71 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0005 72 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 73 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0002 74 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0006 75 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 76 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0002 0.0003 77 0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0002 78 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0002 79 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 80 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 81 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 82 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 83 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 84 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 85 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 86 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 87 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0001 88 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 89 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 90 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 91 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 92 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 94 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0001 95 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 96 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 97 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 98 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0003 99 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 33 34 35 36 37 38 39 40 1 -0.0009 0.0062 0.0060 0.0007 -0.0050 -0.0166 -0.0012 0.0007 2 0.0009 -0.0119 -0.0041 -0.0014 0.0007 0.0156 0.0000 -0.0002 3 -0.0014 0.0008 0.0007 0.0006 -0.0013 -0.0020 0.0059 0.0001 4 0.0005 -0.0087 -0.0050 -0.0013 0.0021 0.0146 0.0003 -0.0009 5 0.0010 0.0021 -0.0043 0.0002 -0.0027 0.0004 -0.0004 -0.0002 6 0.0057 -0.0011 -0.0006 0.0008 0.0004 0.0016 -0.0015 -0.0001 7 0.0025 -0.0052 -0.0050 -0.0009 -0.0056 0.0038 -0.0010 0.0012 8 -0.0004 -0.0035 0.0056 -0.0002 0.0006 -0.0046 0.0002 0.0007 9 -0.0007 -0.0010 -0.0004 0.0020 -0.0010 0.0004 0.0030 0.0002 10 -0.0101 0.0144 0.0010 0.0003 -0.0220 0.0535 -0.0044 -0.0024 11 -0.0044 0.0400 -0.0890 0.0046 0.0159 -0.0302 0.0023 0.0002 12 -0.0497 -0.0004 0.0010 0.0107 -0.0044 0.0069 0.0152 0.0003 13 -0.0076 -0.0136 -0.0342 -0.0020 -0.1100 0.0704 -0.0056 0.0000 14 0.0009 -0.0764 -0.0875 -0.0088 0.0305 -0.2333 0.0057 0.0001 15 0.0090 -0.0025 -0.0033 0.0080 -0.0050 0.0099 -0.0685 -0.0001 16 -0.0009 0.0054 0.0075 -0.0001 0.0148 -0.0060 0.0019 -0.0003 17 -0.0011 0.0213 0.0030 0.0027 -0.0283 -0.0542 -0.0031 0.0005 18 0.0024 -0.0000 0.0008 0.0050 0.0022 -0.0005 -0.0021 -0.0001 19 -0.0000 -0.0005 -0.0002 -0.0000 0.0003 0.0004 0.0000 -0.0000 20 0.0002 -0.0008 -0.0000 -0.0001 0.0003 0.0001 0.0000 0.0001 21 0.0012 -0.0000 -0.0000 -0.0003 0.0001 0.0001 -0.0001 -0.0000 22 0.0004 -0.0007 0.0005 0.0000 -0.0002 0.0005 -0.0001 -0.0004 23 -0.0001 0.0013 -0.0001 0.0001 0.0016 -0.0016 0.0002 -0.0001 24 -0.0030 -0.0000 0.0001 -0.0005 -0.0000 0.0001 0.0000 -0.0000 25 -0.0001 -0.0004 -0.0001 0.0001 0.0016 0.0005 0.0006 0.0001 26 -0.0001 -0.0004 0.0002 -0.0001 0.0020 0.0019 0.0002 -0.0001 27 -0.0003 -0.0000 -0.0000 -0.0004 0.0006 0.0001 -0.0034 -0.0000 28 0.0000 0.0000 0.0002 0.0001 0.0005 0.0002 -0.0001 -0.0000 29 -0.0000 0.0004 -0.0005 0.0001 -0.0014 -0.0008 -0.0001 0.0000 30 -0.0002 0.0001 0.0000 -0.0007 -0.0001 0.0000 0.0010 -0.0000 31 0.0748 -0.1874 0.0706 -0.0164 -0.0992 -0.0178 -0.0143 -0.4419 32 0.0015 0.0679 -0.1818 0.0114 0.0240 -0.0008 0.0022 -0.0804 33 0.0750 -0.0136 0.0087 -0.0592 -0.0148 -0.0031 0.0207 -0.0308 34 -0.0136 0.6405 0.0780 0.0608 -0.3317 -0.1219 -0.0290 -0.0123 35 0.0087 0.0780 0.7627 0.0027 -0.0913 -0.1498 -0.0096 -0.0096 36 -0.0592 0.0608 0.0027 0.1751 -0.0298 -0.0132 -0.0826 0.0002 37 -0.0148 -0.3317 -0.0913 -0.0298 0.5577 0.0569 0.0541 -0.0013 38 -0.0031 -0.1219 -0.1498 -0.0132 0.0569 0.4960 0.0029 0.0022 39 0.0207 -0.0290 -0.0096 -0.0826 0.0541 0.0029 0.1051 -0.0009 40 -0.0308 -0.0123 -0.0096 0.0002 -0.0013 0.0022 -0.0009 0.4568 41 -0.0043 0.0148 0.0178 0.0002 0.0081 -0.0028 0.0014 0.0885 42 -0.0032 -0.0019 -0.0010 -0.0086 -0.0011 0.0009 0.0062 0.0313 43 0.0008 -0.1056 -0.0160 -0.0096 -0.0029 -0.0387 0.0002 -0.0001 44 0.0016 -0.0051 -0.2249 0.0013 -0.0232 -0.0322 -0.0031 -0.0001 45 0.0016 -0.0096 -0.0000 -0.0586 0.0002 -0.0045 -0.0010 0.0001 46 -0.0010 -0.0009 -0.0196 0.0003 0.0032 0.0065 -0.0003 0.0001 47 -0.0005 -0.0348 -0.0213 -0.0082 0.0034 -0.0009 0.0000 -0.0007 48 0.0002 0.0009 -0.0038 0.0020 0.0002 0.0018 0.0020 -0.0000 49 0.0002 -0.0054 -0.0006 -0.0032 0.0005 -0.0012 -0.0002 0.0001 50 0.0004 -0.0008 0.0083 -0.0002 -0.0013 -0.0038 0.0002 0.0000 51 -0.0002 -0.0031 0.0006 0.0054 -0.0001 -0.0008 0.0003 0.0001 52 0.0001 -0.0029 -0.0006 0.0000 0.0005 -0.0011 0.0006 0.0002 53 -0.0002 -0.0011 -0.0059 -0.0001 0.0014 0.0022 0.0001 0.0001 54 0.0000 -0.0008 -0.0000 -0.0008 0.0001 -0.0006 -0.0001 0.0001 55 0.0001 -0.0037 0.0046 -0.0028 -0.0006 -0.0012 0.0001 -0.0001 56 0.0000 0.0058 0.0066 0.0013 -0.0019 -0.0005 -0.0009 -0.0002 57 0.0003 -0.0032 0.0003 0.0054 0.0002 -0.0003 -0.0007 0.0000 58 -0.0004 0.0145 0.0123 0.0023 -0.0036 -0.0032 -0.0010 -0.0002 59 -0.0003 0.0235 -0.0383 0.0076 0.0045 0.0010 0.0016 0.0001 60 0.0019 0.0021 0.0035 0.0031 -0.0010 0.0000 0.0006 -0.0001 61 0.0001 -0.0014 -0.0014 0.0007 0.0005 -0.0013 0.0002 0.0000 62 -0.0001 0.0010 0.0000 0.0001 0.0008 -0.0006 0.0001 -0.0000 63 0.0000 0.0007 0.0001 -0.0032 -0.0002 -0.0002 0.0000 -0.0000 64 0.0004 -0.0012 0.0025 0.0007 0.0005 -0.0001 0.0002 0.0008 65 -0.0002 0.0004 0.0001 -0.0002 0.0003 0.0004 0.0000 -0.0008 66 -0.0001 0.0005 0.0001 -0.0030 0.0004 0.0003 -0.0001 -0.0002 67 -0.0000 0.0001 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 68 0.0000 -0.0014 0.0005 -0.0003 0.0000 -0.0005 -0.0000 -0.0000 69 0.0000 -0.0001 0.0001 0.0005 0.0001 0.0000 -0.0002 -0.0000 70 0.0000 0.0004 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 71 -0.0000 0.0015 0.0001 0.0003 -0.0001 -0.0000 -0.0000 -0.0000 72 -0.0002 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 73 0.0000 -0.0001 0.0005 0.0002 0.0002 -0.0002 -0.0001 -0.0000 74 -0.0000 0.0003 0.0036 0.0000 -0.0008 -0.0011 0.0001 -0.0003 75 0.0001 0.0005 -0.0000 -0.0012 -0.0001 0.0001 0.0002 -0.0000 76 0.0001 0.0003 -0.0019 -0.0002 0.0001 0.0004 -0.0000 0.0002 77 0.0000 -0.0000 -0.0010 0.0002 0.0001 0.0004 -0.0001 0.0001 78 -0.0001 -0.0002 0.0005 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 79 -0.0000 -0.0001 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 80 -0.0000 -0.0001 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 81 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 82 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 83 -0.0000 -0.0001 0.0003 -0.0000 0.0001 -0.0001 0.0000 -0.0001 84 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 85 0.0000 0.0000 0.0016 -0.0002 -0.0005 -0.0004 0.0002 -0.0001 86 0.0000 0.0000 -0.0015 -0.0001 0.0001 0.0005 -0.0000 0.0001 87 -0.0000 -0.0000 -0.0004 0.0001 0.0003 0.0003 -0.0001 0.0000 88 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 89 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 90 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 91 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 92 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 93 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 94 -0.0000 -0.0002 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 95 0.0000 0.0000 0.0002 -0.0002 -0.0001 -0.0002 0.0000 -0.0000 96 0.0001 0.0002 -0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 97 0.0000 -0.0000 -0.0006 0.0001 0.0003 0.0001 -0.0001 0.0001 98 -0.0000 0.0001 0.0004 0.0002 -0.0001 -0.0002 -0.0000 -0.0001 99 0.0000 0.0001 0.0003 0.0000 -0.0002 -0.0001 0.0001 -0.0000 41 42 43 44 45 46 47 48 1 0.0004 0.0003 -0.0005 -0.0019 -0.0000 0.0000 0.0005 0.0000 2 -0.0002 -0.0001 -0.0002 0.0012 -0.0001 -0.0001 -0.0008 0.0000 3 0.0001 -0.0002 -0.0000 -0.0002 -0.0004 0.0000 0.0000 -0.0000 4 -0.0003 -0.0002 -0.0006 0.0013 -0.0001 0.0001 -0.0008 -0.0000 5 -0.0003 -0.0001 0.0001 0.0004 0.0000 0.0003 -0.0002 0.0001 6 -0.0001 -0.0002 -0.0001 0.0001 -0.0001 0.0000 -0.0001 0.0000 7 0.0006 0.0002 0.0017 0.0001 -0.0000 0.0001 0.0001 0.0000 8 0.0016 0.0004 0.0015 -0.0006 0.0000 -0.0005 0.0006 0.0000 9 -0.0000 -0.0011 0.0000 -0.0001 0.0019 0.0000 0.0000 -0.0001 10 -0.0285 -0.0006 -0.0056 0.0071 -0.0010 -0.0017 -0.0016 -0.0005 11 0.0059 -0.0010 0.0005 0.0048 0.0004 0.0016 -0.0007 0.0005 12 -0.0020 -0.0059 -0.0009 0.0010 0.0014 -0.0003 -0.0001 -0.0002 13 -0.0024 -0.0001 -0.0055 -0.0041 -0.0017 0.0010 -0.0009 0.0001 14 -0.0077 -0.0007 -0.0004 0.0103 -0.0003 -0.0022 -0.0040 -0.0006 15 -0.0003 0.0024 -0.0014 -0.0005 0.0063 0.0001 0.0004 0.0004 16 -0.0013 -0.0002 0.0009 -0.0016 0.0001 -0.0000 0.0008 0.0000 17 0.0015 0.0002 -0.0017 -0.0027 -0.0001 0.0006 0.0009 0.0001 18 -0.0002 0.0009 -0.0000 -0.0001 0.0012 0.0000 0.0001 -0.0002 19 0.0000 -0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 20 0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 21 0.0000 0.0001 0.0001 0.0000 -0.0004 -0.0000 -0.0000 0.0000 22 0.0007 -0.0001 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 23 -0.0007 0.0000 -0.0001 0.0002 -0.0000 0.0000 -0.0000 -0.0000 24 0.0001 0.0001 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 25 -0.0003 -0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0001 -0.0000 26 -0.0004 -0.0000 0.0001 -0.0000 0.0000 -0.0001 0.0000 -0.0000 27 -0.0000 0.0002 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 28 0.0001 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 -0.0000 29 -0.0000 0.0000 -0.0001 0.0001 -0.0000 -0.0000 -0.0001 0.0000 30 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 31 -0.0795 -0.0275 0.0092 0.0037 0.0008 -0.0014 -0.0016 -0.0000 32 -0.0903 -0.0036 0.0308 -0.0309 0.0044 0.0019 0.0021 0.0001 33 -0.0043 -0.0032 0.0008 0.0016 0.0016 -0.0010 -0.0005 0.0002 34 0.0148 -0.0019 -0.1056 -0.0051 -0.0096 -0.0009 -0.0348 0.0009 35 0.0178 -0.0010 -0.0160 -0.2249 -0.0000 -0.0196 -0.0213 -0.0038 36 0.0002 -0.0086 -0.0096 0.0013 -0.0586 0.0003 -0.0082 0.0020 37 0.0081 -0.0011 -0.0029 -0.0232 0.0002 0.0032 0.0034 0.0002 38 -0.0028 0.0009 -0.0387 -0.0322 -0.0045 0.0065 -0.0009 0.0018 39 0.0014 0.0062 0.0002 -0.0031 -0.0010 -0.0003 0.0000 0.0020 40 0.0885 0.0313 -0.0001 -0.0001 0.0001 0.0001 -0.0007 -0.0000 41 0.0776 0.0059 -0.0002 0.0005 0.0000 0.0020 -0.0010 0.0007 42 0.0059 0.0100 0.0001 -0.0002 -0.0011 0.0009 -0.0003 -0.0002 43 -0.0002 0.0001 0.6431 0.0070 0.1270 -0.2674 -0.0358 -0.0540 44 0.0005 -0.0002 0.0070 0.6515 -0.0130 -0.0872 -0.1520 -0.0215 45 0.0000 -0.0011 0.1270 -0.0130 0.1848 -0.0515 -0.0067 -0.0787 46 0.0020 0.0009 -0.2674 -0.0872 -0.0515 0.6554 -0.0271 0.1477 47 -0.0010 -0.0003 -0.0358 -0.1520 -0.0067 -0.0271 0.6951 -0.0293 48 0.0007 -0.0002 -0.0540 -0.0215 -0.0787 0.1477 -0.0293 0.1764 49 -0.0009 -0.0002 0.0188 -0.0329 0.0039 -0.1258 -0.0591 -0.0163 50 -0.0000 0.0002 -0.0770 -0.0204 -0.0203 0.0042 -0.3367 0.0104 51 -0.0001 -0.0004 0.0055 -0.0094 0.0091 -0.0192 -0.0063 -0.0664 52 -0.0001 0.0002 -0.0628 0.0081 -0.0158 0.0420 0.0674 0.0074 53 -0.0001 0.0001 0.0086 0.0057 0.0018 0.0177 -0.0426 0.0078 54 -0.0000 0.0001 -0.0184 0.0022 -0.0118 0.0115 0.0230 0.0077 55 -0.0001 -0.0002 0.0419 0.0177 0.0085 -0.0221 -0.0303 -0.0039 56 0.0002 -0.0001 0.0604 -0.0429 0.0187 -0.0283 -0.0419 -0.0072 57 -0.0001 0.0001 0.0075 0.0074 0.0087 -0.0036 -0.0075 -0.0053 58 -0.0000 -0.0001 -0.2337 0.1050 -0.0469 -0.0516 -0.0064 -0.0166 59 -0.0002 0.0001 0.0541 -0.1792 0.0177 0.0320 0.0587 0.0075 60 0.0001 -0.0002 -0.0448 0.0326 -0.0812 -0.0181 -0.0042 0.0030 61 -0.0002 -0.0000 -0.0181 -0.0103 -0.0056 -0.0016 0.0035 -0.0022 62 0.0002 0.0000 0.0171 0.0127 0.0043 0.0030 -0.0023 0.0012 63 -0.0001 -0.0000 -0.0067 -0.0037 0.0029 -0.0023 0.0013 0.0053 64 -0.0014 -0.0006 -0.0168 0.0181 -0.0062 -0.2267 0.1217 -0.0602 65 -0.0019 -0.0006 -0.0092 0.0114 -0.0028 0.1200 -0.1466 0.0391 66 -0.0011 0.0010 -0.0045 0.0052 0.0012 -0.0612 0.0397 -0.0546 67 -0.0000 -0.0000 0.0020 0.0003 -0.0013 0.0017 0.0005 -0.0003 68 -0.0000 -0.0000 0.0005 -0.0054 0.0006 -0.0289 -0.0083 -0.0075 69 0.0000 0.0000 -0.0013 0.0004 0.0068 -0.0005 0.0003 0.0034 70 0.0000 -0.0000 0.0016 -0.0019 -0.0014 -0.0000 -0.0009 0.0003 71 -0.0000 0.0000 -0.0018 -0.0048 -0.0001 -0.0008 -0.0006 -0.0002 72 -0.0000 0.0000 -0.0017 0.0002 0.0073 0.0005 -0.0001 -0.0009 73 -0.0001 -0.0000 0.0010 -0.0005 0.0008 -0.0043 0.0004 -0.0039 74 0.0003 -0.0000 0.0001 -0.0044 0.0000 0.0053 0.0036 -0.0006 75 -0.0000 -0.0000 0.0015 -0.0001 -0.0007 -0.0032 -0.0007 0.0066 76 -0.0001 -0.0000 -0.0011 0.0019 -0.0006 -0.0014 0.0010 0.0015 77 -0.0001 0.0000 0.0002 0.0007 0.0002 0.0001 -0.0007 -0.0006 78 0.0001 0.0001 0.0008 -0.0000 0.0004 0.0007 -0.0015 -0.0004 79 0.0000 0.0000 0.0001 0.0001 0.0001 -0.0001 -0.0002 -0.0001 80 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0001 -0.0001 -0.0003 81 0.0000 -0.0000 0.0002 -0.0001 0.0000 -0.0002 -0.0002 -0.0003 82 -0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0000 -0.0000 -0.0005 83 0.0001 -0.0000 0.0000 -0.0001 -0.0000 0.0003 -0.0002 0.0001 84 -0.0000 0.0000 0.0002 0.0001 0.0000 0.0002 -0.0001 0.0001 85 0.0002 -0.0001 -0.0004 -0.0015 -0.0005 0.0003 0.0015 0.0003 86 -0.0002 0.0000 0.0002 0.0011 -0.0001 0.0002 -0.0008 0.0013 87 -0.0001 0.0000 0.0006 -0.0001 0.0004 -0.0015 -0.0003 -0.0001 88 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 89 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 90 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 91 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0001 92 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0001 93 0.0000 0.0000 -0.0001 0.0001 -0.0000 0.0001 0.0000 -0.0000 94 0.0000 0.0000 0.0003 -0.0006 0.0002 0.0008 -0.0004 -0.0001 95 0.0001 -0.0000 -0.0008 0.0002 -0.0005 -0.0007 0.0012 0.0008 96 -0.0001 -0.0001 -0.0005 0.0003 -0.0001 0.0005 0.0007 0.0003 97 -0.0001 0.0000 0.0002 0.0004 0.0002 -0.0000 -0.0007 0.0002 98 0.0001 0.0000 0.0005 -0.0001 0.0005 -0.0000 -0.0006 -0.0002 99 0.0001 -0.0000 -0.0005 -0.0002 -0.0001 0.0004 0.0004 0.0000 49 50 51 52 53 54 55 56 1 -0.0002 -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0002 2 0.0001 0.0002 -0.0000 0.0002 0.0001 0.0001 -0.0003 -0.0001 3 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 4 0.0001 0.0002 0.0000 0.0002 0.0001 0.0001 -0.0004 -0.0000 5 0.0003 -0.0003 -0.0000 -0.0001 0.0003 -0.0000 -0.0002 0.0001 6 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 7 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 8 -0.0002 0.0002 -0.0001 -0.0000 -0.0003 -0.0000 0.0006 -0.0000 9 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 10 0.0001 0.0008 0.0000 -0.0001 -0.0009 0.0000 -0.0002 0.0009 11 -0.0001 -0.0004 0.0000 -0.0005 -0.0002 -0.0002 -0.0005 0.0009 12 -0.0000 -0.0001 0.0004 -0.0002 -0.0001 -0.0000 0.0001 0.0003 13 -0.0001 -0.0005 -0.0001 0.0001 0.0007 -0.0000 0.0002 -0.0007 14 -0.0003 0.0023 0.0002 0.0007 -0.0011 0.0004 0.0001 0.0002 15 0.0004 -0.0004 -0.0006 -0.0003 0.0002 0.0001 0.0001 0.0002 16 0.0001 -0.0001 0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 17 -0.0003 -0.0005 -0.0001 -0.0002 0.0000 -0.0001 0.0002 -0.0001 18 0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 19 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 20 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 21 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 22 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 23 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 24 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 27 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 29 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 30 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 31 0.0000 0.0013 0.0001 0.0005 -0.0004 0.0002 0.0010 -0.0004 32 0.0004 -0.0006 0.0001 0.0008 0.0013 0.0002 0.0012 -0.0022 33 0.0002 0.0004 -0.0002 0.0001 -0.0002 0.0000 0.0001 0.0000 34 -0.0054 -0.0008 -0.0031 -0.0029 -0.0011 -0.0008 -0.0037 0.0058 35 -0.0006 0.0083 0.0006 -0.0006 -0.0059 -0.0000 0.0046 0.0066 36 -0.0032 -0.0002 0.0054 0.0000 -0.0001 -0.0008 -0.0028 0.0013 37 0.0005 -0.0013 -0.0001 0.0005 0.0014 0.0001 -0.0006 -0.0019 38 -0.0012 -0.0038 -0.0008 -0.0011 0.0022 -0.0006 -0.0012 -0.0005 39 -0.0002 0.0002 0.0003 0.0006 0.0001 -0.0001 0.0001 -0.0009 40 0.0001 0.0000 0.0001 0.0002 0.0001 0.0001 -0.0001 -0.0002 41 -0.0009 -0.0000 -0.0001 -0.0001 -0.0001 -0.0000 -0.0001 0.0002 42 -0.0002 0.0002 -0.0004 0.0002 0.0001 0.0001 -0.0002 -0.0001 43 0.0188 -0.0770 0.0055 -0.0628 0.0086 -0.0184 0.0419 0.0604 44 -0.0329 -0.0204 -0.0094 0.0081 0.0057 0.0022 0.0177 -0.0429 45 0.0039 -0.0203 0.0091 -0.0158 0.0018 -0.0118 0.0085 0.0187 46 -0.1258 0.0042 -0.0192 0.0420 0.0177 0.0115 -0.0221 -0.0283 47 -0.0591 -0.3367 -0.0063 0.0674 -0.0426 0.0230 -0.0303 -0.0419 48 -0.0163 0.0104 -0.0664 0.0074 0.0078 0.0077 -0.0039 -0.0072 49 0.6895 0.0437 0.1525 -0.2454 0.1147 -0.0515 -0.0506 -0.0088 50 0.0437 0.6864 -0.0064 0.0484 -0.1758 0.0123 0.0343 0.0603 51 0.1525 -0.0064 0.1763 -0.0502 0.0362 -0.0809 -0.0193 -0.0055 52 -0.2454 0.0484 -0.0502 0.6566 -0.0042 0.1120 -0.2753 -0.0223 53 0.1147 -0.1758 0.0362 -0.0042 0.6345 -0.0172 -0.0888 -0.1427 54 -0.0515 0.0123 -0.0809 0.1120 -0.0172 0.1902 -0.0502 0.0013 55 -0.0506 0.0343 -0.0193 -0.2753 -0.0888 -0.0502 0.6669 -0.0399 56 -0.0088 0.0603 -0.0055 -0.0223 -0.1427 0.0013 -0.0399 0.7104 57 -0.0174 0.0092 0.0037 -0.0547 -0.0222 -0.0799 0.1453 -0.0344 58 -0.0103 0.0225 -0.0021 0.0209 -0.0331 0.0069 -0.1292 -0.0563 59 0.0222 -0.0537 0.0084 -0.0812 -0.0189 -0.0243 0.0069 -0.3448 60 -0.0026 0.0086 -0.0054 0.0066 -0.0090 0.0080 -0.0185 -0.0039 61 0.0002 0.0007 0.0003 0.0020 0.0004 -0.0015 0.0026 0.0007 62 0.0005 -0.0008 0.0001 0.0005 -0.0044 0.0007 -0.0277 -0.0085 63 0.0004 -0.0001 -0.0011 -0.0015 0.0008 0.0073 0.0005 0.0006 64 0.0054 -0.0032 0.0007 0.0020 -0.0015 -0.0015 -0.0001 -0.0008 65 0.0270 -0.0156 0.0087 -0.0023 -0.0041 -0.0003 -0.0007 -0.0006 66 -0.0002 -0.0003 0.0038 -0.0014 -0.0003 0.0070 0.0004 -0.0001 67 -0.2852 -0.0984 -0.0657 -0.0170 -0.0126 -0.0053 -0.0017 0.0038 68 -0.1002 -0.1032 -0.0264 0.0177 0.0114 0.0049 0.0030 -0.0022 69 -0.0629 -0.0255 -0.0526 -0.0065 -0.0035 0.0028 -0.0023 0.0014 70 -0.0033 -0.0034 -0.0022 -0.0168 0.0190 -0.0064 -0.2315 0.1282 71 -0.0029 -0.0006 -0.0008 -0.0113 0.0109 -0.0035 0.1302 -0.1566 72 -0.0024 -0.0009 0.0053 -0.0055 0.0046 0.0027 -0.0547 0.0396 73 0.0106 0.0311 0.0009 -0.1155 -0.0126 0.0115 0.0003 -0.0416 74 0.0033 -0.0451 0.0005 -0.0125 -0.2210 -0.0001 -0.0137 -0.0345 75 -0.0001 0.0077 0.0048 0.0185 -0.0006 -0.0530 -0.0016 -0.0068 76 0.0020 0.0047 0.0022 0.0030 -0.0316 -0.0036 0.0022 0.0081 77 -0.0022 0.0022 0.0000 -0.0284 -0.0227 0.0118 0.0021 -0.0017 78 -0.0001 0.0001 -0.0009 -0.0069 0.0115 -0.0009 -0.0004 -0.0064 79 -0.0001 0.0005 -0.0003 -0.0040 0.0007 0.0029 0.0002 -0.0007 80 -0.0001 -0.0007 0.0001 -0.0031 0.0043 0.0010 0.0003 -0.0018 81 0.0003 -0.0003 0.0002 0.0037 0.0000 0.0011 -0.0004 0.0009 82 0.0001 0.0003 0.0001 -0.0031 0.0011 0.0025 -0.0002 -0.0007 83 -0.0007 -0.0018 -0.0001 0.0048 0.0033 -0.0016 0.0000 -0.0006 84 -0.0005 -0.0007 -0.0001 0.0035 -0.0009 0.0010 0.0003 0.0001 85 -0.0001 -0.0084 0.0011 0.0150 0.0224 -0.0068 0.0016 -0.0049 86 -0.0025 0.0009 -0.0013 0.0193 -0.0350 -0.0099 0.0022 0.0026 87 0.0010 0.0064 -0.0001 -0.0096 -0.0091 -0.0004 -0.0003 0.0000 88 0.0000 -0.0001 0.0000 0.0009 0.0000 0.0002 -0.0001 0.0003 89 0.0000 0.0000 -0.0001 -0.0013 0.0009 0.0004 0.0001 -0.0004 90 0.0001 -0.0002 0.0000 0.0001 0.0001 0.0010 -0.0000 0.0000 91 -0.0002 -0.0004 -0.0001 0.0012 -0.0001 0.0000 0.0000 0.0001 92 -0.0002 -0.0003 -0.0001 0.0012 0.0005 -0.0005 0.0000 0.0000 93 -0.0000 -0.0001 -0.0000 0.0001 -0.0001 0.0010 0.0001 0.0001 94 -0.0014 -0.0017 -0.0010 0.0006 0.0128 -0.0012 -0.0002 -0.0025 95 0.0010 -0.0016 0.0026 0.0020 -0.0023 -0.0003 0.0008 0.0021 96 -0.0014 0.0012 -0.0009 -0.0010 -0.0057 -0.0010 0.0005 0.0015 97 0.0002 0.0030 -0.0005 -0.0029 -0.0125 -0.0007 -0.0014 0.0018 98 -0.0003 0.0015 -0.0001 -0.0020 0.0013 0.0006 -0.0011 -0.0015 99 0.0002 -0.0017 0.0004 0.0004 0.0057 -0.0012 -0.0016 -0.0008 57 58 59 60 61 62 63 64 1 -0.0000 -0.0000 0.0005 -0.0001 0.0000 0.0002 0.0000 0.0001 2 -0.0000 -0.0001 -0.0002 0.0001 0.0000 -0.0001 -0.0000 -0.0001 3 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 4 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 5 -0.0000 -0.0003 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0001 6 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 7 0.0001 -0.0003 -0.0004 -0.0001 0.0000 -0.0001 0.0000 0.0000 8 0.0002 0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0000 0.0002 9 -0.0002 -0.0001 -0.0001 -0.0001 -0.0000 0.0000 0.0001 -0.0000 10 -0.0002 0.0016 0.0002 0.0003 0.0001 -0.0003 0.0001 0.0000 11 -0.0002 0.0002 -0.0023 0.0002 -0.0003 -0.0001 -0.0001 -0.0014 12 -0.0002 0.0001 -0.0003 0.0004 -0.0000 -0.0000 0.0001 0.0002 13 -0.0000 -0.0013 0.0018 -0.0004 0.0005 -0.0004 0.0003 0.0004 14 0.0001 0.0008 -0.0008 -0.0000 0.0004 -0.0008 0.0001 0.0001 15 0.0004 -0.0001 -0.0001 -0.0002 0.0002 -0.0002 -0.0003 -0.0000 16 -0.0001 -0.0000 0.0003 0.0000 0.0001 0.0000 -0.0000 0.0001 17 0.0000 -0.0001 0.0008 -0.0001 -0.0001 0.0002 -0.0000 0.0000 18 -0.0001 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 19 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 20 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 22 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 23 -0.0000 0.0001 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 24 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 25 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 26 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 27 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 28 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 29 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 30 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31 0.0004 -0.0002 -0.0038 -0.0004 0.0001 -0.0009 0.0002 0.0010 32 0.0008 -0.0053 -0.0012 -0.0015 0.0001 0.0007 -0.0002 0.0008 33 0.0003 -0.0004 -0.0003 0.0019 0.0001 -0.0001 0.0000 0.0004 34 -0.0032 0.0145 0.0235 0.0021 -0.0014 0.0010 0.0007 -0.0012 35 0.0003 0.0123 -0.0383 0.0035 -0.0014 0.0000 0.0001 0.0025 36 0.0054 0.0023 0.0076 0.0031 0.0007 0.0001 -0.0032 0.0007 37 0.0002 -0.0036 0.0045 -0.0010 0.0005 0.0008 -0.0002 0.0005 38 -0.0003 -0.0032 0.0010 0.0000 -0.0013 -0.0006 -0.0002 -0.0001 39 -0.0007 -0.0010 0.0016 0.0006 0.0002 0.0001 0.0000 0.0002 40 0.0000 -0.0002 0.0001 -0.0001 0.0000 -0.0000 -0.0000 0.0008 41 -0.0001 -0.0000 -0.0002 0.0001 -0.0002 0.0002 -0.0001 -0.0014 42 0.0001 -0.0001 0.0001 -0.0002 -0.0000 0.0000 -0.0000 -0.0006 43 0.0075 -0.2337 0.0541 -0.0448 -0.0181 0.0171 -0.0067 -0.0168 44 0.0074 0.1050 -0.1792 0.0326 -0.0103 0.0127 -0.0037 0.0181 45 0.0087 -0.0469 0.0177 -0.0812 -0.0056 0.0043 0.0029 -0.0062 46 -0.0036 -0.0516 0.0320 -0.0181 -0.0016 0.0030 -0.0023 -0.2267 47 -0.0075 -0.0064 0.0587 -0.0042 0.0035 -0.0023 0.0013 0.1217 48 -0.0053 -0.0166 0.0075 0.0030 -0.0022 0.0012 0.0053 -0.0602 49 -0.0174 -0.0103 0.0222 -0.0026 0.0002 0.0005 0.0004 0.0054 50 0.0092 0.0225 -0.0537 0.0086 0.0007 -0.0008 -0.0001 -0.0032 51 0.0037 -0.0021 0.0084 -0.0054 0.0003 0.0001 -0.0011 0.0007 52 -0.0547 0.0209 -0.0812 0.0066 0.0020 0.0005 -0.0015 0.0020 53 -0.0222 -0.0331 -0.0189 -0.0090 0.0004 -0.0044 0.0008 -0.0015 54 -0.0799 0.0069 -0.0243 0.0080 -0.0015 0.0007 0.0073 -0.0015 55 0.1453 -0.1292 0.0069 -0.0185 0.0026 -0.0277 0.0005 -0.0001 56 -0.0344 -0.0563 -0.3448 -0.0039 0.0007 -0.0085 0.0006 -0.0008 57 0.1770 -0.0173 0.0128 -0.0681 -0.0004 -0.0072 0.0047 0.0003 58 -0.0173 0.6769 0.0471 0.1424 -0.2819 -0.1025 -0.0615 -0.0033 59 0.0128 0.0471 0.6960 -0.0071 -0.1007 -0.1046 -0.0250 -0.0040 60 -0.0681 0.1424 -0.0071 0.1795 -0.0618 -0.0260 -0.0559 -0.0026 61 -0.0004 -0.2819 -0.1007 -0.0618 0.2971 0.1090 0.0688 -0.0008 62 -0.0072 -0.1025 -0.1046 -0.0260 0.1090 0.1079 0.0270 0.0011 63 0.0047 -0.0615 -0.0250 -0.0559 0.0688 0.0270 0.0449 -0.0003 64 0.0003 -0.0033 -0.0040 -0.0026 -0.0008 0.0011 -0.0003 0.2379 65 -0.0003 -0.0029 -0.0004 -0.0004 -0.0005 0.0004 -0.0002 -0.1321 66 -0.0010 -0.0026 -0.0009 0.0056 -0.0002 0.0003 0.0002 0.0674 67 -0.0021 0.0002 0.0006 0.0003 0.0000 -0.0000 0.0002 0.0006 68 0.0014 0.0005 -0.0008 0.0001 -0.0000 0.0001 -0.0001 0.0003 69 0.0052 0.0004 0.0002 -0.0010 0.0002 -0.0000 -0.0007 0.0015 70 -0.0575 0.0078 -0.0037 0.0013 0.0005 0.0004 0.0013 0.0000 71 0.0409 0.0253 -0.0143 0.0074 -0.0003 0.0011 -0.0001 0.0001 72 -0.0536 -0.0007 -0.0003 0.0039 0.0014 -0.0002 -0.0043 0.0003 73 0.0015 -0.0058 0.0015 -0.0036 0.0001 -0.0015 -0.0001 0.0003 74 0.0002 -0.0038 0.0051 0.0013 0.0001 -0.0010 -0.0002 -0.0000 75 0.0050 -0.0028 0.0015 0.0065 -0.0000 -0.0002 -0.0000 -0.0001 76 0.0012 0.0004 -0.0020 0.0001 0.0001 0.0004 -0.0001 -0.0001 77 0.0009 -0.0005 -0.0003 -0.0013 0.0000 -0.0002 0.0000 -0.0000 78 0.0001 -0.0016 0.0005 -0.0001 -0.0001 -0.0004 0.0000 0.0001 79 0.0001 -0.0001 0.0000 -0.0005 0.0000 -0.0001 0.0000 0.0000 80 0.0001 -0.0003 -0.0001 0.0000 0.0000 -0.0001 -0.0000 0.0000 81 -0.0001 0.0003 0.0001 0.0001 -0.0001 0.0000 -0.0000 -0.0000 82 -0.0003 -0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0000 83 0.0000 -0.0001 -0.0002 0.0002 0.0000 -0.0000 0.0000 -0.0000 84 0.0002 -0.0002 0.0001 -0.0003 0.0001 0.0001 0.0000 -0.0000 85 0.0023 -0.0018 -0.0002 0.0013 -0.0001 -0.0006 -0.0001 0.0002 86 -0.0007 0.0002 -0.0004 0.0003 -0.0001 0.0002 0.0000 -0.0002 87 -0.0009 0.0010 0.0012 -0.0004 0.0000 0.0003 0.0000 -0.0001 88 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 89 0.0001 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 90 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 91 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 92 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 93 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 94 -0.0004 -0.0000 0.0005 0.0002 -0.0000 -0.0001 0.0001 0.0000 95 0.0002 0.0001 -0.0010 0.0001 0.0000 0.0001 -0.0000 0.0000 96 0.0004 0.0003 -0.0004 0.0000 0.0000 0.0001 -0.0000 -0.0001 97 -0.0017 0.0011 0.0002 -0.0002 0.0000 0.0003 0.0000 -0.0001 98 -0.0022 0.0008 0.0007 -0.0007 -0.0000 0.0001 -0.0001 0.0001 99 -0.0008 0.0003 -0.0008 0.0003 -0.0000 -0.0001 -0.0001 0.0001 65 66 67 68 69 70 71 72 1 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 2 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 3 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 4 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 5 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 6 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 7 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 8 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 9 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 10 -0.0003 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0002 0.0000 11 -0.0001 -0.0005 -0.0000 -0.0001 -0.0000 0.0000 -0.0001 0.0000 12 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 13 0.0001 0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0000 14 -0.0002 -0.0001 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 15 0.0000 0.0002 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 16 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 17 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 18 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 19 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 20 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 21 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 22 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 23 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 24 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 25 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 26 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 27 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 28 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 29 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 30 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 31 -0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 32 -0.0012 0.0002 -0.0000 0.0000 0.0000 -0.0002 -0.0005 -0.0000 33 -0.0002 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0002 34 0.0004 0.0005 0.0001 -0.0014 -0.0001 0.0004 0.0015 -0.0000 35 0.0001 0.0001 0.0002 0.0005 0.0001 -0.0001 0.0001 0.0000 36 -0.0002 -0.0030 -0.0001 -0.0003 0.0005 0.0000 0.0003 0.0002 37 0.0003 0.0004 0.0000 0.0000 0.0001 -0.0001 -0.0001 -0.0000 38 0.0004 0.0003 0.0000 -0.0005 0.0000 0.0000 -0.0000 0.0000 39 0.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 40 -0.0008 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 41 -0.0019 -0.0011 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 42 -0.0006 0.0010 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 43 -0.0092 -0.0045 0.0020 0.0005 -0.0013 0.0016 -0.0018 -0.0017 44 0.0114 0.0052 0.0003 -0.0054 0.0004 -0.0019 -0.0048 0.0002 45 -0.0028 0.0012 -0.0013 0.0006 0.0068 -0.0014 -0.0001 0.0073 46 0.1200 -0.0612 0.0017 -0.0289 -0.0005 -0.0000 -0.0008 0.0005 47 -0.1466 0.0397 0.0005 -0.0083 0.0003 -0.0009 -0.0006 -0.0001 48 0.0391 -0.0546 -0.0003 -0.0075 0.0034 0.0003 -0.0002 -0.0009 49 0.0270 -0.0002 -0.2852 -0.1002 -0.0629 -0.0033 -0.0029 -0.0024 50 -0.0156 -0.0003 -0.0984 -0.1032 -0.0255 -0.0034 -0.0006 -0.0009 51 0.0087 0.0038 -0.0657 -0.0264 -0.0526 -0.0022 -0.0008 0.0053 52 -0.0023 -0.0014 -0.0170 0.0177 -0.0065 -0.0168 -0.0113 -0.0055 53 -0.0041 -0.0003 -0.0126 0.0114 -0.0035 0.0190 0.0109 0.0046 54 -0.0003 0.0070 -0.0053 0.0049 0.0028 -0.0064 -0.0035 0.0027 55 -0.0007 0.0004 -0.0017 0.0030 -0.0023 -0.2315 0.1302 -0.0547 56 -0.0006 -0.0001 0.0038 -0.0022 0.0014 0.1282 -0.1566 0.0396 57 -0.0003 -0.0010 -0.0021 0.0014 0.0052 -0.0575 0.0409 -0.0536 58 -0.0029 -0.0026 0.0002 0.0005 0.0004 0.0078 0.0253 -0.0007 59 -0.0004 -0.0009 0.0006 -0.0008 0.0002 -0.0037 -0.0143 -0.0003 60 -0.0004 0.0056 0.0003 0.0001 -0.0010 0.0013 0.0074 0.0039 61 -0.0005 -0.0002 0.0000 -0.0000 0.0002 0.0005 -0.0003 0.0014 62 0.0004 0.0003 -0.0000 0.0001 -0.0000 0.0004 0.0011 -0.0002 63 -0.0002 0.0002 0.0002 -0.0001 -0.0007 0.0013 -0.0001 -0.0043 64 -0.1321 0.0674 0.0006 0.0003 0.0015 0.0000 0.0001 0.0003 65 0.1584 -0.0428 -0.0002 0.0012 -0.0003 0.0001 0.0001 -0.0000 66 -0.0428 0.0447 0.0013 -0.0002 -0.0040 0.0002 0.0000 -0.0008 67 -0.0002 0.0013 0.2990 0.1083 0.0708 -0.0007 -0.0006 -0.0003 68 0.0012 -0.0002 0.1083 0.1079 0.0266 0.0009 0.0005 0.0003 69 -0.0003 -0.0040 0.0708 0.0266 0.0432 -0.0004 -0.0002 0.0002 70 0.0001 0.0002 -0.0007 0.0009 -0.0004 0.2409 -0.1392 0.0626 71 0.0001 0.0000 -0.0006 0.0005 -0.0002 -0.1392 0.1660 -0.0423 72 -0.0000 -0.0008 -0.0003 0.0003 0.0002 0.0626 -0.0423 0.0436 73 0.0013 -0.0001 0.0014 -0.0013 0.0021 0.0019 0.0012 0.0018 74 -0.0016 0.0002 -0.0013 0.0017 0.0003 0.0010 0.0011 -0.0009 75 0.0002 0.0001 0.0015 -0.0004 -0.0044 0.0015 -0.0001 -0.0043 76 0.0008 -0.0002 -0.0005 0.0016 -0.0031 -0.0007 -0.0004 -0.0004 77 0.0002 -0.0000 0.0010 -0.0013 0.0014 -0.0002 0.0001 0.0005 78 -0.0004 0.0001 0.0000 0.0002 0.0013 0.0004 0.0004 0.0002 79 -0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 -0.0000 0.0002 80 -0.0001 -0.0000 -0.0000 -0.0001 0.0001 0.0000 0.0000 -0.0001 81 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0001 -0.0001 -0.0000 82 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 0.0002 83 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0001 -0.0002 84 -0.0001 0.0000 -0.0001 0.0001 -0.0001 -0.0003 0.0000 -0.0000 85 -0.0007 -0.0001 -0.0005 0.0005 -0.0005 -0.0012 -0.0016 -0.0032 86 0.0001 -0.0000 0.0004 -0.0001 -0.0004 -0.0010 -0.0007 -0.0005 87 0.0006 -0.0000 0.0003 -0.0005 0.0002 -0.0000 -0.0002 0.0013 88 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 89 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 90 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 91 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 92 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 93 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 94 -0.0004 0.0001 0.0002 -0.0011 0.0015 0.0005 0.0003 0.0003 95 0.0001 0.0000 -0.0017 -0.0010 -0.0010 -0.0002 -0.0002 -0.0002 96 0.0002 -0.0001 0.0010 0.0010 -0.0004 -0.0001 -0.0002 -0.0002 97 0.0003 0.0001 0.0004 -0.0004 0.0004 0.0008 0.0006 0.0016 98 -0.0000 0.0000 0.0000 -0.0001 0.0001 0.0014 -0.0016 0.0006 99 -0.0001 -0.0000 -0.0001 0.0002 -0.0003 0.0008 -0.0011 -0.0004 73 74 75 76 77 78 79 80 1 0.0001 0.0008 -0.0000 -0.0007 -0.0002 0.0002 0.0000 0.0001 2 -0.0001 -0.0008 -0.0000 0.0006 0.0003 -0.0002 0.0000 -0.0001 3 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 4 -0.0001 -0.0008 0.0000 0.0007 0.0002 -0.0002 -0.0000 -0.0001 5 -0.0001 -0.0008 0.0000 0.0007 0.0003 -0.0002 0.0000 -0.0001 6 -0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 7 -0.0000 -0.0002 0.0000 0.0002 0.0001 -0.0001 -0.0000 -0.0000 8 0.0001 0.0010 0.0000 -0.0008 -0.0003 0.0002 0.0000 0.0002 9 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 10 0.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 11 -0.0004 -0.0010 0.0000 0.0011 0.0002 -0.0003 -0.0000 -0.0002 12 0.0001 0.0001 -0.0001 -0.0001 -0.0000 0.0000 0.0000 0.0000 13 0.0000 -0.0003 0.0000 0.0001 0.0002 -0.0000 0.0000 -0.0000 14 0.0001 -0.0002 -0.0001 0.0004 0.0000 -0.0001 -0.0000 -0.0001 15 0.0001 -0.0002 -0.0001 0.0001 0.0001 -0.0000 0.0000 -0.0000 16 0.0000 0.0005 -0.0000 -0.0004 -0.0001 0.0001 0.0000 0.0001 17 0.0001 0.0007 -0.0000 -0.0006 -0.0002 0.0002 0.0000 0.0001 18 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 19 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 20 -0.0000 -0.0001 0.0000 0.0001 0.0001 -0.0000 -0.0000 -0.0000 21 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 22 0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 23 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 25 0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 26 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 27 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 29 -0.0000 -0.0001 0.0000 0.0001 0.0001 -0.0000 -0.0000 -0.0000 30 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 31 0.0002 0.0001 -0.0001 -0.0002 0.0001 0.0001 -0.0000 -0.0000 32 -0.0002 -0.0006 -0.0000 0.0003 0.0002 -0.0002 0.0000 -0.0000 33 0.0000 -0.0000 0.0001 0.0001 0.0000 -0.0001 -0.0000 -0.0000 34 -0.0001 0.0003 0.0005 0.0003 -0.0000 -0.0002 -0.0001 -0.0001 35 0.0005 0.0036 -0.0000 -0.0019 -0.0010 0.0005 -0.0001 0.0003 36 0.0002 0.0000 -0.0012 -0.0002 0.0002 0.0001 0.0000 0.0000 37 0.0002 -0.0008 -0.0001 0.0001 0.0001 -0.0000 0.0000 0.0000 38 -0.0002 -0.0011 0.0001 0.0004 0.0004 -0.0002 -0.0000 -0.0001 39 -0.0001 0.0001 0.0002 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 40 -0.0000 -0.0003 -0.0000 0.0002 0.0001 -0.0000 0.0000 -0.0001 41 -0.0001 0.0003 -0.0000 -0.0001 -0.0001 0.0001 0.0000 0.0000 42 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 43 0.0010 0.0001 0.0015 -0.0011 0.0002 0.0008 0.0001 0.0000 44 -0.0005 -0.0044 -0.0001 0.0019 0.0007 -0.0000 0.0001 -0.0002 45 0.0008 0.0000 -0.0007 -0.0006 0.0002 0.0004 0.0001 0.0000 46 -0.0043 0.0053 -0.0032 -0.0014 0.0001 0.0007 -0.0001 0.0001 47 0.0004 0.0036 -0.0007 0.0010 -0.0007 -0.0015 -0.0002 -0.0001 48 -0.0039 -0.0006 0.0066 0.0015 -0.0006 -0.0004 -0.0001 -0.0003 49 0.0106 0.0033 -0.0001 0.0020 -0.0022 -0.0001 -0.0001 -0.0001 50 0.0311 -0.0451 0.0077 0.0047 0.0022 0.0001 0.0005 -0.0007 51 0.0009 0.0005 0.0048 0.0022 0.0000 -0.0009 -0.0003 0.0001 52 -0.1155 -0.0125 0.0185 0.0030 -0.0284 -0.0069 -0.0040 -0.0031 53 -0.0126 -0.2210 -0.0006 -0.0316 -0.0227 0.0115 0.0007 0.0043 54 0.0115 -0.0001 -0.0530 -0.0036 0.0118 -0.0009 0.0029 0.0010 55 0.0003 -0.0137 -0.0016 0.0022 0.0021 -0.0004 0.0002 0.0003 56 -0.0416 -0.0345 -0.0068 0.0081 -0.0017 -0.0064 -0.0007 -0.0018 57 0.0015 0.0002 0.0050 0.0012 0.0009 0.0001 0.0001 0.0001 58 -0.0058 -0.0038 -0.0028 0.0004 -0.0005 -0.0016 -0.0001 -0.0003 59 0.0015 0.0051 0.0015 -0.0020 -0.0003 0.0005 0.0000 -0.0001 60 -0.0036 0.0013 0.0065 0.0001 -0.0013 -0.0001 -0.0005 0.0000 61 0.0001 0.0001 -0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 62 -0.0015 -0.0010 -0.0002 0.0004 -0.0002 -0.0004 -0.0001 -0.0001 63 -0.0001 -0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 64 0.0003 -0.0000 -0.0001 -0.0001 -0.0000 0.0001 0.0000 0.0000 65 0.0013 -0.0016 0.0002 0.0008 0.0002 -0.0004 -0.0000 -0.0001 66 -0.0001 0.0002 0.0001 -0.0002 -0.0000 0.0001 -0.0000 -0.0000 67 0.0014 -0.0013 0.0015 -0.0005 0.0010 0.0000 0.0001 -0.0000 68 -0.0013 0.0017 -0.0004 0.0016 -0.0013 0.0002 -0.0000 -0.0001 69 0.0021 0.0003 -0.0044 -0.0031 0.0014 0.0013 0.0002 0.0001 70 0.0019 0.0010 0.0015 -0.0007 -0.0002 0.0004 0.0000 0.0000 71 0.0012 0.0011 -0.0001 -0.0004 0.0001 0.0004 -0.0000 0.0000 72 0.0018 -0.0009 -0.0043 -0.0004 0.0005 0.0002 0.0002 -0.0001 73 0.4557 0.0293 -0.1624 -0.1125 -0.0264 0.0271 0.0055 -0.0158 74 0.0293 0.7098 0.0138 -0.0261 -0.1775 0.0119 -0.0266 -0.0502 75 -0.1624 0.0138 0.1683 0.0225 0.0082 -0.0689 0.0042 0.0051 76 -0.1125 -0.0261 0.0225 0.7282 -0.1916 -0.2852 -0.0850 -0.0177 77 -0.0264 -0.1775 0.0082 -0.1916 0.5808 0.1180 -0.0082 -0.1790 78 0.0271 0.0119 -0.0689 -0.2852 0.1180 0.3526 0.0034 0.0053 79 0.0055 -0.0266 0.0042 -0.0850 -0.0082 0.0034 0.7245 0.1115 80 -0.0158 -0.0502 0.0051 -0.0177 -0.1790 0.0053 0.1115 0.5664 81 0.0040 0.0101 0.0135 0.0032 -0.0008 -0.0798 -0.3129 -0.0362 82 0.0119 0.0118 0.0028 -0.0215 0.0245 0.0153 -0.4230 0.0402 83 0.0009 -0.0570 -0.0044 0.0300 -0.0135 -0.0163 0.0365 -0.1195 84 0.0016 -0.0094 0.0138 0.0149 -0.0139 -0.0039 0.1958 -0.0245 85 -0.1030 0.0082 0.0194 -0.0662 -0.0093 0.0264 -0.0335 -0.0249 86 0.0087 -0.1857 -0.0107 0.0408 0.0641 -0.0189 -0.0191 -0.0012 87 0.0231 -0.0153 -0.0682 0.0293 0.0105 -0.0325 0.0193 0.0123 88 0.0005 0.0027 -0.0004 0.0071 0.0059 -0.0027 -0.1764 -0.1353 89 0.0002 -0.0053 -0.0002 -0.0209 -0.0087 0.0105 -0.1344 -0.2028 90 -0.0005 -0.0017 -0.0002 -0.0039 -0.0037 0.0032 0.0662 0.0626 91 -0.0005 -0.0039 -0.0003 -0.0018 -0.0037 0.0073 -0.0027 0.0237 92 -0.0014 -0.0042 0.0004 -0.0023 -0.0012 0.0005 -0.0026 0.0067 93 -0.0000 0.0019 -0.0003 0.0072 0.0013 0.0089 0.0054 -0.0124 94 -0.0772 0.0071 0.0506 -0.4676 0.2186 0.2188 -0.0106 0.0270 95 -0.0053 0.0356 0.0031 0.2084 -0.2258 -0.1165 0.0449 -0.0147 96 0.0484 -0.0034 -0.0087 0.2193 -0.1217 -0.1896 0.0185 -0.0162 97 -0.0709 0.0194 0.0485 0.0151 0.0179 -0.0032 0.0050 -0.0057 98 0.0318 0.0295 -0.0158 -0.0051 -0.0153 0.0015 -0.0021 -0.0070 99 0.0477 -0.0089 -0.0089 -0.0040 -0.0110 0.0099 -0.0025 0.0030 81 82 83 84 85 86 87 88 1 0.0000 0.0000 0.0001 -0.0000 0.0006 -0.0004 -0.0002 -0.0000 2 -0.0000 -0.0000 -0.0001 0.0000 -0.0006 0.0004 0.0002 -0.0000 3 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0001 -0.0000 -0.0000 4 -0.0000 -0.0000 -0.0001 0.0000 -0.0006 0.0004 0.0002 0.0000 5 -0.0000 -0.0000 -0.0001 0.0000 -0.0005 0.0004 0.0002 -0.0000 6 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 7 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0001 0.0001 0.0000 8 0.0001 0.0000 0.0002 -0.0001 0.0007 -0.0005 -0.0002 -0.0000 9 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 11 -0.0000 -0.0000 -0.0002 0.0000 -0.0008 0.0004 0.0002 0.0000 12 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 13 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0002 0.0000 -0.0000 14 -0.0000 0.0000 -0.0001 0.0001 -0.0005 0.0001 0.0001 -0.0000 15 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0000 16 0.0000 0.0000 0.0001 -0.0000 0.0004 -0.0002 -0.0001 0.0000 17 0.0000 0.0000 0.0002 -0.0000 0.0005 -0.0004 -0.0001 -0.0000 18 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 19 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 20 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 21 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 22 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 23 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 24 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 25 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 26 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 27 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 28 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 29 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 30 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 31 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 32 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0001 -0.0000 33 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 34 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 35 0.0000 0.0001 0.0003 -0.0000 0.0016 -0.0015 -0.0004 0.0000 36 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0001 0.0001 0.0000 37 -0.0000 0.0000 0.0001 -0.0000 -0.0005 0.0001 0.0003 -0.0000 38 -0.0000 -0.0000 -0.0001 0.0000 -0.0004 0.0005 0.0003 0.0000 39 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0001 -0.0000 40 -0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0000 41 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0002 -0.0001 -0.0000 42 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 43 0.0002 -0.0000 0.0000 0.0002 -0.0004 0.0002 0.0006 -0.0000 44 -0.0001 -0.0001 -0.0001 0.0001 -0.0015 0.0011 -0.0001 -0.0000 45 0.0000 0.0001 -0.0000 0.0000 -0.0005 -0.0001 0.0004 -0.0000 46 -0.0002 0.0000 0.0003 0.0002 0.0003 0.0002 -0.0015 0.0000 47 -0.0002 -0.0000 -0.0002 -0.0001 0.0015 -0.0008 -0.0003 0.0000 48 -0.0003 -0.0005 0.0001 0.0001 0.0003 0.0013 -0.0001 0.0000 49 0.0003 0.0001 -0.0007 -0.0005 -0.0001 -0.0025 0.0010 0.0000 50 -0.0003 0.0003 -0.0018 -0.0007 -0.0084 0.0009 0.0064 -0.0001 51 0.0002 0.0001 -0.0001 -0.0001 0.0011 -0.0013 -0.0001 0.0000 52 0.0037 -0.0031 0.0048 0.0035 0.0150 0.0193 -0.0096 0.0009 53 0.0000 0.0011 0.0033 -0.0009 0.0224 -0.0350 -0.0091 0.0000 54 0.0011 0.0025 -0.0016 0.0010 -0.0068 -0.0099 -0.0004 0.0002 55 -0.0004 -0.0002 0.0000 0.0003 0.0016 0.0022 -0.0003 -0.0001 56 0.0009 -0.0007 -0.0006 0.0001 -0.0049 0.0026 0.0000 0.0003 57 -0.0001 -0.0003 0.0000 0.0002 0.0023 -0.0007 -0.0009 -0.0000 58 0.0003 -0.0000 -0.0001 -0.0002 -0.0018 0.0002 0.0010 0.0001 59 0.0001 0.0001 -0.0002 0.0001 -0.0002 -0.0004 0.0012 -0.0000 60 0.0001 -0.0001 0.0002 -0.0003 0.0013 0.0003 -0.0004 0.0000 61 -0.0001 0.0000 0.0000 0.0001 -0.0001 -0.0001 0.0000 0.0000 62 0.0000 0.0000 -0.0000 0.0001 -0.0006 0.0002 0.0003 0.0000 63 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 64 -0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0002 -0.0001 -0.0000 65 0.0000 -0.0000 -0.0002 -0.0001 -0.0007 0.0001 0.0006 0.0000 66 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 67 -0.0002 -0.0000 -0.0000 -0.0001 -0.0005 0.0004 0.0003 -0.0000 68 0.0000 0.0000 -0.0000 0.0001 0.0005 -0.0001 -0.0005 0.0000 69 0.0000 0.0002 0.0000 -0.0001 -0.0005 -0.0004 0.0002 -0.0000 70 -0.0001 0.0000 -0.0001 -0.0003 -0.0012 -0.0010 -0.0000 0.0000 71 -0.0001 -0.0000 -0.0001 0.0000 -0.0016 -0.0007 -0.0002 -0.0000 72 -0.0000 0.0002 -0.0002 -0.0000 -0.0032 -0.0005 0.0013 0.0000 73 0.0040 0.0119 0.0009 0.0016 -0.1030 0.0087 0.0231 0.0005 74 0.0101 0.0118 -0.0570 -0.0094 0.0082 -0.1857 -0.0153 0.0027 75 0.0135 0.0028 -0.0044 0.0138 0.0194 -0.0107 -0.0682 -0.0004 76 0.0032 -0.0215 0.0300 0.0149 -0.0662 0.0408 0.0293 0.0071 77 -0.0008 0.0245 -0.0135 -0.0139 -0.0093 0.0641 0.0105 0.0059 78 -0.0798 0.0153 -0.0163 -0.0039 0.0264 -0.0189 -0.0325 -0.0027 79 -0.3129 -0.4230 0.0365 0.1958 -0.0335 -0.0191 0.0193 -0.1764 80 -0.0362 0.0402 -0.1195 -0.0245 -0.0249 -0.0012 0.0123 -0.1353 81 0.2774 0.1960 -0.0226 -0.1556 0.0184 0.0099 -0.0045 0.0662 82 0.1960 0.6639 -0.1414 -0.2941 -0.0840 -0.0145 0.0022 -0.0069 83 -0.0226 -0.1414 0.6296 0.1006 -0.0047 -0.1797 -0.0039 -0.0203 84 -0.1556 -0.2941 0.1006 0.2747 0.0033 0.0023 -0.0796 0.0069 85 0.0184 -0.0840 -0.0047 0.0033 0.8032 0.1322 -0.3115 -0.0004 86 0.0099 -0.0145 -0.1797 0.0023 0.1322 0.4993 -0.0534 0.0036 87 -0.0045 0.0022 -0.0039 -0.0796 -0.3115 -0.0534 0.3592 0.0069 88 0.0662 -0.0069 -0.0203 0.0069 -0.0004 0.0036 0.0069 0.1774 89 0.0622 0.0060 0.0112 -0.0030 0.0022 -0.0027 -0.0019 0.1458 90 -0.0689 0.0081 0.0107 0.0046 0.0067 -0.0027 0.0089 -0.0731 91 0.0069 -0.1167 0.1157 0.0476 0.0096 -0.0104 -0.0049 -0.0004 92 0.0013 0.1148 -0.2655 -0.0719 0.0164 -0.0113 -0.0094 0.0007 93 0.0048 0.0475 -0.0723 -0.0660 -0.0033 0.0048 0.0034 -0.0027 94 0.0173 0.0060 0.0026 -0.0026 0.0107 -0.0242 -0.0031 -0.0002 95 -0.0250 -0.0011 -0.0082 0.0001 -0.0009 -0.0106 -0.0005 -0.0015 96 0.0102 -0.0031 -0.0021 0.0021 -0.0013 0.0120 0.0097 -0.0006 97 -0.0024 -0.0268 -0.0236 0.0235 -0.5491 -0.1362 0.2470 -0.0017 98 0.0007 -0.0413 0.0025 0.0207 -0.1259 -0.1398 0.0630 -0.0020 99 0.0020 0.0230 0.0119 0.0092 0.2482 0.0680 -0.1967 -0.0006 89 90 91 92 93 94 95 96 1 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0001 2 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0001 3 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 4 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0000 0.0002 5 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0001 6 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 7 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0001 8 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0001 9 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 10 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 11 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0005 0.0001 0.0002 12 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 13 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0001 14 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0001 0.0001 15 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0001 17 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0001 18 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 19 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 20 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 21 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 22 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 23 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 24 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 25 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 27 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 29 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 30 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 31 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0001 -0.0000 32 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0001 33 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 34 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0002 35 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0008 0.0002 -0.0004 36 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 37 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 38 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0002 0.0002 39 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 40 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 41 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 42 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 43 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0003 -0.0008 -0.0005 44 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0006 0.0002 0.0003 45 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0005 -0.0001 46 0.0000 -0.0000 0.0001 0.0001 0.0001 0.0008 -0.0007 0.0005 47 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0004 0.0012 0.0007 48 -0.0000 -0.0001 0.0001 0.0001 -0.0000 -0.0001 0.0008 0.0003 49 0.0000 0.0001 -0.0002 -0.0002 -0.0000 -0.0014 0.0010 -0.0014 50 0.0000 -0.0002 -0.0004 -0.0003 -0.0001 -0.0017 -0.0016 0.0012 51 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0010 0.0026 -0.0009 52 -0.0013 0.0001 0.0012 0.0012 0.0001 0.0006 0.0020 -0.0010 53 0.0009 0.0001 -0.0001 0.0005 -0.0001 0.0128 -0.0023 -0.0057 54 0.0004 0.0010 0.0000 -0.0005 0.0010 -0.0012 -0.0003 -0.0010 55 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0002 0.0008 0.0005 56 -0.0004 0.0000 0.0001 0.0000 0.0001 -0.0025 0.0021 0.0015 57 0.0001 -0.0000 0.0000 0.0001 -0.0000 -0.0004 0.0002 0.0004 58 -0.0001 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0003 59 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0005 -0.0010 -0.0004 60 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0001 0.0000 61 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 62 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0001 63 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 64 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 65 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0004 0.0001 0.0002 66 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 67 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0017 0.0010 68 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0011 -0.0010 0.0010 69 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0015 -0.0010 -0.0004 70 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0005 -0.0002 -0.0001 71 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0002 -0.0002 72 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0002 -0.0002 73 0.0002 -0.0005 -0.0005 -0.0014 -0.0000 -0.0772 -0.0053 0.0484 74 -0.0053 -0.0017 -0.0039 -0.0042 0.0019 0.0071 0.0356 -0.0034 75 -0.0002 -0.0002 -0.0003 0.0004 -0.0003 0.0506 0.0031 -0.0087 76 -0.0209 -0.0039 -0.0018 -0.0023 0.0072 -0.4676 0.2084 0.2193 77 -0.0087 -0.0037 -0.0037 -0.0012 0.0013 0.2186 -0.2258 -0.1217 78 0.0105 0.0032 0.0073 0.0005 0.0089 0.2188 -0.1165 -0.1896 79 -0.1344 0.0662 -0.0027 -0.0026 0.0054 -0.0106 0.0449 0.0185 80 -0.2028 0.0626 0.0237 0.0067 -0.0124 0.0270 -0.0147 -0.0162 81 0.0622 -0.0689 0.0069 0.0013 0.0048 0.0173 -0.0250 0.0102 82 0.0060 0.0081 -0.1167 0.1148 0.0475 0.0060 -0.0011 -0.0031 83 0.0112 0.0107 0.1157 -0.2655 -0.0723 0.0026 -0.0082 -0.0021 84 -0.0030 0.0046 0.0476 -0.0719 -0.0660 -0.0026 0.0001 0.0021 85 0.0022 0.0067 0.0096 0.0164 -0.0033 0.0107 -0.0009 -0.0013 86 -0.0027 -0.0027 -0.0104 -0.0113 0.0048 -0.0242 -0.0106 0.0120 87 -0.0019 0.0089 -0.0049 -0.0094 0.0034 -0.0031 -0.0005 0.0097 88 0.1458 -0.0731 -0.0004 0.0007 -0.0027 -0.0002 -0.0015 -0.0006 89 0.2041 -0.0675 -0.0005 0.0001 0.0006 0.0026 0.0025 -0.0012 90 -0.0675 0.0589 -0.0027 -0.0000 -0.0041 -0.0004 0.0009 -0.0009 91 -0.0005 -0.0027 0.1128 -0.1251 -0.0529 -0.0012 0.0025 -0.0007 92 0.0001 -0.0000 -0.1251 0.2720 0.0783 0.0004 0.0007 -0.0000 93 0.0006 -0.0041 -0.0529 0.0783 0.0557 -0.0006 -0.0012 -0.0023 94 0.0026 -0.0004 -0.0012 0.0004 -0.0006 0.5484 -0.2455 -0.2833 95 0.0025 0.0009 0.0025 0.0007 -0.0012 -0.2455 0.2191 0.1361 96 -0.0012 -0.0009 -0.0007 -0.0000 -0.0023 -0.2833 0.1361 0.1855 97 0.0002 -0.0004 -0.0003 -0.0020 -0.0006 -0.0089 -0.0017 0.0032 98 0.0013 0.0012 0.0021 0.0026 -0.0009 0.0047 0.0036 -0.0023 99 0.0001 -0.0024 -0.0004 0.0012 -0.0010 0.0036 0.0014 -0.0038 97 98 99 1 -0.0003 0.0001 0.0002 2 0.0003 -0.0001 -0.0001 3 -0.0000 0.0000 0.0000 4 0.0003 -0.0001 -0.0001 5 0.0002 -0.0001 -0.0001 6 0.0000 -0.0000 -0.0000 7 0.0001 -0.0000 -0.0001 8 -0.0003 0.0001 0.0001 9 -0.0000 -0.0000 0.0000 10 0.0000 0.0001 0.0000 11 0.0003 -0.0000 -0.0001 12 -0.0000 0.0000 -0.0000 13 0.0000 -0.0000 -0.0000 14 0.0002 0.0001 -0.0001 15 0.0000 0.0000 -0.0000 16 -0.0002 0.0001 0.0001 17 -0.0002 0.0000 0.0001 18 -0.0000 -0.0000 0.0000 19 0.0000 -0.0000 -0.0000 20 0.0000 -0.0000 -0.0000 21 0.0000 0.0000 -0.0000 22 -0.0000 -0.0000 0.0000 23 -0.0000 0.0000 0.0000 24 0.0000 0.0000 -0.0000 25 0.0000 -0.0000 -0.0000 26 0.0000 0.0000 0.0000 27 0.0000 0.0000 -0.0000 28 0.0000 -0.0000 -0.0000 29 0.0000 -0.0000 -0.0000 30 0.0000 0.0000 -0.0000 31 0.0001 -0.0000 -0.0001 32 -0.0000 -0.0003 -0.0001 33 0.0000 -0.0000 0.0000 34 -0.0000 0.0001 0.0001 35 -0.0006 0.0004 0.0003 36 0.0001 0.0002 0.0000 37 0.0003 -0.0001 -0.0002 38 0.0001 -0.0002 -0.0001 39 -0.0001 -0.0000 0.0001 40 0.0001 -0.0001 -0.0000 41 -0.0001 0.0001 0.0001 42 0.0000 0.0000 -0.0000 43 0.0002 0.0005 -0.0005 44 0.0004 -0.0001 -0.0002 45 0.0002 0.0005 -0.0001 46 -0.0000 -0.0000 0.0004 47 -0.0007 -0.0006 0.0004 48 0.0002 -0.0002 0.0000 49 0.0002 -0.0003 0.0002 50 0.0030 0.0015 -0.0017 51 -0.0005 -0.0001 0.0004 52 -0.0029 -0.0020 0.0004 53 -0.0125 0.0013 0.0057 54 -0.0007 0.0006 -0.0012 55 -0.0014 -0.0011 -0.0016 56 0.0018 -0.0015 -0.0008 57 -0.0017 -0.0022 -0.0008 58 0.0011 0.0008 0.0003 59 0.0002 0.0007 -0.0008 60 -0.0002 -0.0007 0.0003 61 0.0000 -0.0000 -0.0000 62 0.0003 0.0001 -0.0001 63 0.0000 -0.0001 -0.0001 64 -0.0001 0.0001 0.0001 65 0.0003 -0.0000 -0.0001 66 0.0001 0.0000 -0.0000 67 0.0004 0.0000 -0.0001 68 -0.0004 -0.0001 0.0002 69 0.0004 0.0001 -0.0003 70 0.0008 0.0014 0.0008 71 0.0006 -0.0016 -0.0011 72 0.0016 0.0006 -0.0004 73 -0.0709 0.0318 0.0477 74 0.0194 0.0295 -0.0089 75 0.0485 -0.0158 -0.0089 76 0.0151 -0.0051 -0.0040 77 0.0179 -0.0153 -0.0110 78 -0.0032 0.0015 0.0099 79 0.0050 -0.0021 -0.0025 80 -0.0057 -0.0070 0.0030 81 -0.0024 0.0007 0.0020 82 -0.0268 -0.0413 0.0230 83 -0.0236 0.0025 0.0119 84 0.0235 0.0207 0.0092 85 -0.5491 -0.1259 0.2482 86 -0.1362 -0.1398 0.0680 87 0.2470 0.0630 -0.1967 88 -0.0017 -0.0020 -0.0006 89 0.0002 0.0013 0.0001 90 -0.0004 0.0012 -0.0024 91 -0.0003 0.0021 -0.0004 92 -0.0020 0.0026 0.0012 93 -0.0006 -0.0009 -0.0010 94 -0.0089 0.0047 0.0036 95 -0.0017 0.0036 0.0014 96 0.0032 -0.0023 -0.0038 97 0.6388 0.1387 -0.3150 98 0.1387 0.1232 -0.0670 99 -0.3150 -0.0670 0.1938 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.0231 [ 0.1108] d_dipole_x/ = 0.0409 [ 0.1964] d_dipole_x/ = 0.0231 [ 0.1109] d_dipole_x/ = 0.0327 [ 0.1572] d_dipole_x/ = -0.0374 [ -0.1796] d_dipole_x/ = 0.0248 [ 0.1191] d_dipole_x/ = 0.0404 [ 0.1939] d_dipole_x/ = -0.0694 [ -0.3332] d_dipole_x/ = 0.0215 [ 0.1035] d_dipole_x/ = 0.0225 [ 0.1079] d_dipole_x/ = 0.1035 [ 0.4972] d_dipole_x/ = 0.0052 [ 0.0248] d_dipole_x/ = -0.0477 [ -0.2291] d_dipole_x/ = 0.0816 [ 0.3920] d_dipole_x/ = -0.0135 [ -0.0650] d_dipole_x/ = 0.1242 [ 0.5967] d_dipole_x/ = 0.0236 [ 0.1134] d_dipole_x/ = 0.0286 [ 0.1372] d_dipole_x/ = 0.0447 [ 0.2147] d_dipole_x/ = 0.0549 [ 0.2637] d_dipole_x/ = -0.0092 [ -0.0441] d_dipole_x/ = -0.0851 [ -0.4086] d_dipole_x/ = -0.0007 [ -0.0033] d_dipole_x/ = -0.0222 [ -0.1068] d_dipole_x/ = -0.0533 [ -0.2559] d_dipole_x/ = 0.0380 [ 0.1824] d_dipole_x/ = -0.0237 [ -0.1137] d_dipole_x/ = 0.0014 [ 0.0068] d_dipole_x/ = -0.0825 [ -0.3962] d_dipole_x/ = -0.0125 [ -0.0600] d_dipole_x/ = -0.4910 [ -2.3586] d_dipole_x/ = 0.0470 [ 0.2259] d_dipole_x/ = -0.0736 [ -0.3537] d_dipole_x/ = 0.6518 [ 3.1305] d_dipole_x/ = -0.0942 [ -0.4526] d_dipole_x/ = 0.0844 [ 0.4054] d_dipole_x/ = -0.5047 [ -2.4244] d_dipole_x/ = -0.1689 [ -0.8114] d_dipole_x/ = -0.0283 [ -0.1361] d_dipole_x/ = 0.1765 [ 0.8479] d_dipole_x/ = -0.0145 [ -0.0696] d_dipole_x/ = 0.0008 [ 0.0037] d_dipole_x/ = 0.0074 [ 0.0357] d_dipole_x/ = 0.0807 [ 0.3878] d_dipole_x/ = 0.0086 [ 0.0413] d_dipole_x/ = 0.0116 [ 0.0559] d_dipole_x/ = -0.0785 [ -0.3770] d_dipole_x/ = 0.0285 [ 0.1370] d_dipole_x/ = 0.0287 [ 0.1377] d_dipole_x/ = 0.0307 [ 0.1473] d_dipole_x/ = -0.0092 [ -0.0443] d_dipole_x/ = 0.0804 [ 0.3864] d_dipole_x/ = 0.1509 [ 0.7247] d_dipole_x/ = 0.0480 [ 0.2307] d_dipole_x/ = -0.0254 [ -0.1220] d_dipole_x/ = -0.1061 [ -0.5095] d_dipole_x/ = 0.0063 [ 0.0303] d_dipole_x/ = 0.0328 [ 0.1574] d_dipole_x/ = 0.0606 [ 0.2909] d_dipole_x/ = 0.0135 [ 0.0648] d_dipole_x/ = 0.0283 [ 0.1359] d_dipole_x/ = -0.0277 [ -0.1330] d_dipole_x/ = -0.0208 [ -0.0997] d_dipole_x/ = -0.0116 [ -0.0557] d_dipole_x/ = 0.0881 [ 0.4230] d_dipole_x/ = -0.0383 [ -0.1839] d_dipole_x/ = 0.0128 [ 0.0616] d_dipole_x/ = -0.0418 [ -0.2009] d_dipole_x/ = -0.0149 [ -0.0717] d_dipole_x/ = 0.0443 [ 0.2126] d_dipole_x/ = 0.0479 [ 0.2302] d_dipole_x/ = -0.0088 [ -0.0420] d_dipole_x/ = -0.9343 [ -4.4878] d_dipole_x/ = -0.1258 [ -0.6040] d_dipole_x/ = 0.3996 [ 1.9195] d_dipole_x/ = 1.4416 [ 6.9243] d_dipole_x/ = -0.0932 [ -0.4477] d_dipole_x/ = -0.5947 [ -2.8567] d_dipole_x/ = 0.0118 [ 0.0565] d_dipole_x/ = 0.2050 [ 0.9845] d_dipole_x/ = -0.0655 [ -0.3145] d_dipole_x/ = -0.0742 [ -0.3566] d_dipole_x/ = -0.2764 [ -1.3276] d_dipole_x/ = -0.0327 [ -0.1572] d_dipole_x/ = 1.2455 [ 5.9823] d_dipole_x/ = 0.0709 [ 0.3404] d_dipole_x/ = -0.5291 [ -2.5415] d_dipole_x/ = 0.0780 [ 0.3744] d_dipole_x/ = -0.0337 [ -0.1621] d_dipole_x/ = 0.0338 [ 0.1625] d_dipole_x/ = 0.0907 [ 0.4357] d_dipole_x/ = 0.0149 [ 0.0715] d_dipole_x/ = 0.0348 [ 0.1671] d_dipole_x/ = -1.0181 [ -4.8900] d_dipole_x/ = 0.2876 [ 1.3813] d_dipole_x/ = 0.3897 [ 1.8719] d_dipole_x/ = -0.9895 [ -4.7528] d_dipole_x/ = -0.1820 [ -0.8741] d_dipole_x/ = 0.3525 [ 1.6933] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.4036 [ 1.9387] d_dipole_y/ = -0.2955 [ -1.4194] d_dipole_y/ = 0.0539 [ 0.2589] d_dipole_y/ = -0.3777 [ -1.8141] d_dipole_y/ = -0.2675 [ -1.2850] d_dipole_y/ = -0.0469 [ -0.2251] d_dipole_y/ = -0.0548 [ -0.2630] d_dipole_y/ = 0.3197 [ 1.5356] d_dipole_y/ = 0.0029 [ 0.0138] d_dipole_y/ = 0.3954 [ 1.8990] d_dipole_y/ = 0.0532 [ 0.2557] d_dipole_y/ = 0.0510 [ 0.2449] d_dipole_y/ = -0.2164 [ -1.0394] d_dipole_y/ = 0.2358 [ 1.1325] d_dipole_y/ = -0.0524 [ -0.2516] d_dipole_y/ = 0.1081 [ 0.5193] d_dipole_y/ = 0.3352 [ 1.6100] d_dipole_y/ = 0.0046 [ 0.0219] d_dipole_y/ = 0.0513 [ 0.2466] d_dipole_y/ = -0.0978 [ -0.4698] d_dipole_y/ = 0.0047 [ 0.0227] d_dipole_y/ = 0.0495 [ 0.2379] d_dipole_y/ = 0.0502 [ 0.2411] d_dipole_y/ = 0.0056 [ 0.0269] d_dipole_y/ = -0.0070 [ -0.0334] d_dipole_y/ = 0.0762 [ 0.3658] d_dipole_y/ = -0.0030 [ -0.0143] d_dipole_y/ = -0.0856 [ -0.4110] d_dipole_y/ = -0.0691 [ -0.3320] d_dipole_y/ = -0.0077 [ -0.0369] d_dipole_y/ = -0.0906 [ -0.4352] d_dipole_y/ = -0.5406 [ -2.5967] d_dipole_y/ = -0.0394 [ -0.1892] d_dipole_y/ = -0.1666 [ -0.8000] d_dipole_y/ = 0.6156 [ 2.9569] d_dipole_y/ = -0.0008 [ -0.0038] d_dipole_y/ = -0.0824 [ -0.3956] d_dipole_y/ = -0.6166 [ -2.9618] d_dipole_y/ = 0.0287 [ 0.1379] d_dipole_y/ = -0.0120 [ -0.0576] d_dipole_y/ = 0.2068 [ 0.9931] d_dipole_y/ = 0.0096 [ 0.0462] d_dipole_y/ = 0.0762 [ 0.3658] d_dipole_y/ = 0.3234 [ 1.5532] d_dipole_y/ = -0.0089 [ -0.0426] d_dipole_y/ = -0.0644 [ -0.3095] d_dipole_y/ = -0.0467 [ -0.2243] d_dipole_y/ = -0.0640 [ -0.3074] d_dipole_y/ = 0.2434 [ 1.1692] d_dipole_y/ = -0.2836 [ -1.3621] d_dipole_y/ = -0.0276 [ -0.1324] d_dipole_y/ = 0.0541 [ 0.2600] d_dipole_y/ = 1.2879 [ 6.1859] d_dipole_y/ = -0.0524 [ -0.2517] d_dipole_y/ = -0.1905 [ -0.9150] d_dipole_y/ = -0.0734 [ -0.3527] d_dipole_y/ = 0.0605 [ 0.2908] d_dipole_y/ = 0.0215 [ 0.1031] d_dipole_y/ = -0.1976 [ -0.9490] d_dipole_y/ = 0.0416 [ 0.2000] d_dipole_y/ = -0.0294 [ -0.1411] d_dipole_y/ = 0.1063 [ 0.5106] d_dipole_y/ = -0.0242 [ -0.1160] d_dipole_y/ = 0.1031 [ 0.4954] d_dipole_y/ = -0.0097 [ -0.0465] d_dipole_y/ = 0.0429 [ 0.2058] d_dipole_y/ = -0.0635 [ -0.3049] d_dipole_y/ = 0.0581 [ 0.2789] d_dipole_y/ = -0.0216 [ -0.1038] d_dipole_y/ = 0.0676 [ 0.3248] d_dipole_y/ = 0.0315 [ 0.1511] d_dipole_y/ = 0.0273 [ 0.1310] d_dipole_y/ = -0.1232 [ -0.5917] d_dipole_y/ = -1.9793 [ -9.5070] d_dipole_y/ = -0.0294 [ -0.1411] d_dipole_y/ = 0.8418 [ 4.0432] d_dipole_y/ = 1.2145 [ 5.8337] d_dipole_y/ = -0.2223 [ -1.0679] d_dipole_y/ = 0.0964 [ 0.4631] d_dipole_y/ = -0.3824 [ -1.8370] d_dipole_y/ = -0.1106 [ -0.5312] d_dipole_y/ = -0.1677 [ -0.8054] d_dipole_y/ = -0.2896 [ -1.3911] d_dipole_y/ = 0.1250 [ 0.6002] d_dipole_y/ = -0.8656 [ -4.1575] d_dipole_y/ = 1.4031 [ 6.7394] d_dipole_y/ = 0.3464 [ 1.6640] d_dipole_y/ = -0.0350 [ -0.1682] d_dipole_y/ = 0.0107 [ 0.0512] d_dipole_y/ = -0.0095 [ -0.0455] d_dipole_y/ = 0.0161 [ 0.0774] d_dipole_y/ = -0.0004 [ -0.0018] d_dipole_y/ = 0.0048 [ 0.0232] d_dipole_y/ = -0.2353 [ -1.1304] d_dipole_y/ = -0.5782 [ -2.7773] d_dipole_y/ = 0.1311 [ 0.6299] d_dipole_y/ = 0.3453 [ 1.6586] d_dipole_y/ = -0.5863 [ -2.8161] d_dipole_y/ = -0.2202 [ -1.0575] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0182 [ 0.0875] d_dipole_z/ = 0.0064 [ 0.0308] d_dipole_z/ = -0.1600 [ -0.7684] d_dipole_z/ = 0.0257 [ 0.1232] d_dipole_z/ = -0.0014 [ -0.0067] d_dipole_z/ = -0.1493 [ -0.7173] d_dipole_z/ = 0.0244 [ 0.1172] d_dipole_z/ = -0.0122 [ -0.0588] d_dipole_z/ = -0.1586 [ -0.7618] d_dipole_z/ = -0.0007 [ -0.0035] d_dipole_z/ = 0.0176 [ 0.0846] d_dipole_z/ = 0.0560 [ 0.2689] d_dipole_z/ = -0.0075 [ -0.0361] d_dipole_z/ = 0.0084 [ 0.0406] d_dipole_z/ = 0.0298 [ 0.1432] d_dipole_z/ = 0.0275 [ 0.1320] d_dipole_z/ = -0.0023 [ -0.0111] d_dipole_z/ = -0.1299 [ -0.6238] d_dipole_z/ = -0.0106 [ -0.0510] d_dipole_z/ = 0.0076 [ 0.0363] d_dipole_z/ = 0.1369 [ 0.6575] d_dipole_z/ = -0.0269 [ -0.1293] d_dipole_z/ = 0.0007 [ 0.0036] d_dipole_z/ = 0.1449 [ 0.6962] d_dipole_z/ = -0.0223 [ -0.1070] d_dipole_z/ = 0.0049 [ 0.0233] d_dipole_z/ = 0.1339 [ 0.6431] d_dipole_z/ = -0.0153 [ -0.0735] d_dipole_z/ = -0.0086 [ -0.0412] d_dipole_z/ = 0.1388 [ 0.6669] d_dipole_z/ = -0.0457 [ -0.2195] d_dipole_z/ = 0.0049 [ 0.0237] d_dipole_z/ = -0.2070 [ -0.9944] d_dipole_z/ = 0.0570 [ 0.2736] d_dipole_z/ = -0.0163 [ -0.0783] d_dipole_z/ = 0.1292 [ 0.6205] d_dipole_z/ = -0.0284 [ -0.1362] d_dipole_z/ = -0.0157 [ -0.0754] d_dipole_z/ = -0.2575 [ -1.2368] d_dipole_z/ = -0.0068 [ -0.0328] d_dipole_z/ = -0.0008 [ -0.0038] d_dipole_z/ = 0.2775 [ 1.3331] d_dipole_z/ = 0.0031 [ 0.0151] d_dipole_z/ = 0.0103 [ 0.0495] d_dipole_z/ = -0.0268 [ -0.1289] d_dipole_z/ = 0.0373 [ 0.1793] d_dipole_z/ = -0.0148 [ -0.0711] d_dipole_z/ = -0.1068 [ -0.5132] d_dipole_z/ = 0.0255 [ 0.1224] d_dipole_z/ = 0.0023 [ 0.0111] d_dipole_z/ = -0.0865 [ -0.4153] d_dipole_z/ = 0.0871 [ 0.4182] d_dipole_z/ = -0.0179 [ -0.0860] d_dipole_z/ = 0.0361 [ 0.1734] d_dipole_z/ = 0.0299 [ 0.1434] d_dipole_z/ = -0.0151 [ -0.0727] d_dipole_z/ = -0.0836 [ -0.4016] d_dipole_z/ = 0.0227 [ 0.1092] d_dipole_z/ = 0.0062 [ 0.0298] d_dipole_z/ = -0.0800 [ -0.3841] d_dipole_z/ = -0.0246 [ -0.1181] d_dipole_z/ = -0.0099 [ -0.0473] d_dipole_z/ = 0.1157 [ 0.5555] d_dipole_z/ = -0.0383 [ -0.1842] d_dipole_z/ = 0.0282 [ 0.1356] d_dipole_z/ = 0.1099 [ 0.5280] d_dipole_z/ = -0.0423 [ -0.2030] d_dipole_z/ = -0.0145 [ -0.0699] d_dipole_z/ = 0.1165 [ 0.5596] d_dipole_z/ = -0.0366 [ -0.1757] d_dipole_z/ = 0.0240 [ 0.1154] d_dipole_z/ = 0.1155 [ 0.5548] d_dipole_z/ = 0.4247 [ 2.0399] d_dipole_z/ = -0.0419 [ -0.2013] d_dipole_z/ = -0.3285 [ -1.5778] d_dipole_z/ = -0.6166 [ -2.9616] d_dipole_z/ = 0.1096 [ 0.5262] d_dipole_z/ = 0.6188 [ 2.9725] d_dipole_z/ = -0.0597 [ -0.2866] d_dipole_z/ = -0.1261 [ -0.6058] d_dipole_z/ = -0.0889 [ -0.4271] d_dipole_z/ = -0.0267 [ -0.1281] d_dipole_z/ = 0.1372 [ 0.6592] d_dipole_z/ = -0.0923 [ -0.4432] d_dipole_z/ = -0.6207 [ -2.9813] d_dipole_z/ = 0.0309 [ 0.1486] d_dipole_z/ = 0.6213 [ 2.9845] d_dipole_z/ = 0.0356 [ 0.1712] d_dipole_z/ = 0.0098 [ 0.0469] d_dipole_z/ = 0.1319 [ 0.6334] d_dipole_z/ = 0.0317 [ 0.1522] d_dipole_z/ = -0.0153 [ -0.0734] d_dipole_z/ = 0.1324 [ 0.6358] d_dipole_z/ = 0.3798 [ 1.8245] d_dipole_z/ = -0.1879 [ -0.9024] d_dipole_z/ = -0.5412 [ -2.5994] d_dipole_z/ = 0.4091 [ 1.9652] d_dipole_z/ = 0.0940 [ 0.4514] d_dipole_z/ = -0.5428 [ -2.6072] triangle hessian written to ./reactant1-geom-num.hess derivative dipole written to ./reactant1-geom-num.fd_ddipole Deleting state for dft with suffix hess ./reactant1-geom-num.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- C 1 2.8647069D+00 1.1841933D+01 2.0970460D-01 1.2000000D+01 C 2 2.5714427D-01 1.2236696D+01 -9.4138960D-02 1.2000000D+01 C 3 -1.4196195D+00 1.0230156D+01 -2.8192819D-01 1.2000000D+01 C 4 -3.9232182D-01 7.8149022D+00 -1.5323434D-01 1.2000000D+01 C 5 2.2214206D+00 7.3833011D+00 1.5771663D-01 1.2000000D+01 C 6 3.8754546D+00 9.4309785D+00 3.3837153D-01 1.2000000D+01 H 7 -4.5869640D-01 1.4148626D+01 -1.8467938D-01 1.0078250D+00 H 8 -3.4253865D+00 1.0545372D+01 -5.1746037D-01 1.0078250D+00 H 9 5.8807862D+00 9.1202185D+00 5.7143818D-01 1.0078250D+00 H 10 4.1022776D+00 1.3462493D+01 3.4573018D-01 1.0078250D+00 N 11 -1.4403014D+00 5.4327407D+00 -2.7064825D-01 1.4003070D+01 C 12 5.0234283D-01 3.7105680D+00 -2.1172861D-02 1.2000000D+01 N 13 2.7031591D+00 4.8240089D+00 2.3245541D-01 1.4003070D+01 H 14 -3.2889530D+00 5.0307402D+00 -3.9534191D-01 1.0078250D+00 C 15 1.0988715D-01 9.7513855D-01 -4.0736513D-02 1.2000000D+01 C 16 -2.2188268D+00 -1.1933878D-01 -6.3727603D-01 1.2000000D+01 C 17 -2.5301143D+00 -2.7194538D+00 -6.3841878D-01 1.2000000D+01 C 18 -5.0440392D-01 -4.2798264D+00 -1.9784101D-02 1.2000000D+01 C 19 1.8322462D+00 -3.2168242D+00 5.7785588D-01 1.2000000D+01 C 20 2.1322255D+00 -6.2054302D-01 5.5427163D-01 1.2000000D+01 H 21 3.9365154D+00 2.1605898D-01 1.0101320D+00 1.0078250D+00 H 22 -3.8226067D+00 1.0400438D+00 -1.1490339D+00 1.0078250D+00 H 23 -4.3414156D+00 -3.5300022D+00 -1.1041824D+00 1.0078250D+00 H 24 3.4105738D+00 -4.4200213D+00 1.0442842D+00 1.0078250D+00 N 25 -8.2023460D-01 -6.9493605D+00 3.5314327D-03 1.4003070D+01 C 26 -2.9136992D+00 -8.2376632D+00 1.0247891D+00 1.2000000D+01 C 27 -2.4151647D+00 -1.0992210D+01 6.2813315D-01 1.2000000D+01 C 28 -2.0972041D-01 -1.1264540D+01 -5.3619124D-01 1.2000000D+01 C 29 9.1266246D-01 -8.7098333D+00 -9.9307833D-01 1.2000000D+01 H 30 -3.7377908D+00 -1.2410424D+01 1.2508076D+00 1.0078250D+00 H 31 7.4613750D-01 -1.2964071D+01 -1.1246712D+00 1.0078250D+00 O 32 -4.7281183D+00 -7.2912153D+00 2.0170336D+00 1.5994910D+01 O 33 2.8874780D+00 -8.2302099D+00 -2.0112451D+00 1.5994910D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 5.41236D+01 2 3.12934D+00 5.96637D+01 3 4.97145D+00 1.37779D-01 1.16682D+01 4 -2.40425D+01 -6.10995D-01 -2.16379D+00 5.27689D+01 5 4.61371D+00 -1.07613D+01 5.59813D-01 -1.29509D+00 6.07397D+01 6 -2.18327D+00 -4.68787D-02 -5.57631D+00 4.84098D+00 -3.42630D-01 1.16593D+01 7 -3.50245D+00 -1.40198D+00 -4.77145D-01 -1.77988D+01 -1.12255D+01 -1.45294D+00 6.13624D+01 8 -5.09454D+00 3.26146D+00 -6.04602D-01 -6.39402D+00 -2.07152D+01 -6.81908D-01 -9.87334D-01 5.39769D+01 9 -4.61553D-01 -1.80500D-01 5.70632D-01 -1.48254D+00 -1.24750D+00 -5.08655D+00 5.96108D+00 -2.63264D-01 1.10287D+01 10 -2.73298D+00 1.92627D+00 -2.81851D-01 4.36741D+00 -1.63959D-01 4.59216D-01 -1.41932D+01 5.43809D+00 -1.12181D+00 5.13500D+01 11 3.01673D+00 -1.75596D+00 3.56092D-01 -3.47351D+00 -5.53003D+00 -3.76658D-01 9.14546D+00 -2.31139D+01 1.15304D+00 -6.01674D+00 12 -2.88882D-01 2.32231D-01 -3.68107D-01 4.81371D-01 9.28396D-03 4.47778D-01 -1.15591D+00 6.82235D-01 -4.68323D+00 4.53821D+00 13 4.37906D+00 -2.43528D+00 4.69590D-01 -3.88133D+00 -1.27762D+00 -4.04850D-01 -2.89037D-01 5.25051D+00 -1.10970D-01 -2.07938D+01 14 8.07285D-01 -5.50340D+00 1.31249D-01 -2.42770D+00 -5.25679D-01 -2.83410D-01 2.57650D+00 1.41666D+00 3.00602D-01 3.33985D+00 15 4.63314D-01 -2.48680D-01 4.94586D-01 -3.92229D-01 -1.58702D-01 -4.38527D-01 -9.24972D-02 6.28158D-01 3.70089D-01 -1.66376D+00 16 -1.33941D+01 8.85011D+00 -1.00750D+00 -1.11877D+00 2.81195D+00 -2.09744D-01 -5.37595D-02 -3.17970D-01 1.03883D-02 -2.65197D+00 17 4.00551D+00 -2.59171D+01 5.60941D-01 6.57619D+00 9.13185D-01 7.65996D-01 -9.87860D-01 -4.49474D+00 -9.71171D-02 -3.93222D+00 18 -9.88537D-01 1.12470D+00 -5.20373D+00 -2.28692D-01 3.24469D-01 5.54117D-01 1.73226D-02 -1.37956D-02 -1.29368D-01 -3.38920D-01 19 -1.85036D+00 8.71188D+00 -3.34361D-01 -2.66555D+01 2.62304D+01 -2.03290D+00 2.93618D+00 -5.79328D+00 2.65027D-01 -6.31750D-01 20 -1.20674D-01 -2.60497D-01 -9.20284D-03 2.60949D+01 -8.68125D+01 3.33358D+00 2.89450D+00 -5.40581D+00 3.62432D-01 -1.11043D+00 21 -2.81478D-01 1.02041D+00 6.88075D-01 -2.02145D+00 3.34614D+00 -1.02271D+01 2.18080D-01 -6.60582D-01 8.78021D-01 -3.05291D-01 22 8.66047D-02 -1.09906D+00 -2.34232D-01 -4.43437D+00 1.60430D+00 -6.13034D-01 -9.31472D+01 1.23368D+01 -9.81875D+00 -2.39023D+00 23 -7.94057D-01 -9.65789D-01 -8.03304D-02 -7.06541D+00 2.64638D+00 -8.33200D-01 1.26835D+01 -1.93307D+01 1.52468D+00 8.62621D+00 24 -2.47199D-01 -1.10472D-01 2.10544D+00 -5.68584D-01 1.93655D-01 7.08157D-01 -9.82525D+00 1.46089D+00 -1.07149D+01 -4.30985D-01 25 -1.88758D+00 -8.86089D-02 -3.30119D-01 5.17950D-01 5.61376D-01 -2.04102D-01 9.69437D-02 -1.55728D-01 4.87000D-02 2.13305D-02 26 8.44026D+00 3.49037D-01 9.79263D-01 3.45899D-01 -1.39569D+00 5.72597D-02 -8.18653D-02 -3.14362D-01 -8.58001D-03 -6.04302D-01 27 -3.73132D-01 -8.24409D-03 9.23672D-01 -2.13136D-01 8.98705D-02 2.24019D+00 5.13534D-02 -1.59702D-02 -3.06399D-01 -2.18728D-01 28 -4.61168D+01 -3.83389D+01 -4.00244D+00 -4.26730D+00 -7.55640D+00 -5.29908D-01 -1.40138D+00 6.17003D-01 -3.53906D-01 -9.74173D-02 29 -3.83162D+01 -6.70083D+01 -4.18483D+00 1.35636D+00 1.99467D+00 1.49177D-01 4.12732D-01 3.34051D-01 5.63791D-02 2.16657D-01 30 -3.99638D+00 -4.18745D+00 -1.04886D+01 -5.64107D-01 -8.87180D-01 5.37530D-01 -3.58917D-01 5.84955D-02 1.59699D+00 3.81371D-03 31 -5.02874D-01 4.14877D-01 -5.01659D-02 4.54279D-01 5.29592D-01 -1.19446D-04 1.52581D+00 8.48941D-02 1.81772D-01 -1.21472D+01 32 -6.22342D-01 -2.31098D-01 -7.31022D-02 7.88275D-01 4.71029D-01 9.43586D-02 -1.51115D+00 -3.23357D+00 -1.95372D-01 -4.94156D+00 33 -7.16517D-02 6.76024D-02 -1.05177D-01 3.99415D-02 7.43114D-02 4.43115D-01 1.89376D-01 -3.23103D-02 -5.33521D-02 -7.79851D-01 34 5.15093D-01 -9.95045D-01 6.28040D-02 -7.23883D-01 1.71339D-01 -8.86514D-02 -4.31481D-01 -2.94272D-01 -7.99526D-02 1.20355D+00 35 4.97907D-01 -3.41672D-01 6.17937D-02 -4.13073D-01 -3.60854D-01 -4.66998D-02 -4.15659D-01 4.66121D-01 -3.73492D-02 8.33286D-02 36 6.06923D-02 -1.18290D-01 5.23456D-02 -1.12029D-01 1.70144D-02 6.82145D-02 -7.21131D-02 -1.47301D-02 1.63379D-01 2.62088D-02 37 -3.84067D-01 5.53548D-02 -9.98703D-02 1.58592D-01 -2.08785D-01 3.27542D-02 -4.30087D-01 4.25299D-02 -7.85135D-02 -1.70033D+00 38 -1.27971D+00 1.20664D+00 -1.55909D-01 1.12331D+00 3.08746D-02 1.26825D-01 2.92645D-01 -3.55243D-01 3.47120D-02 4.12818D+00 39 -8.92087D-02 2.67336D-03 4.52362D-01 2.56766D-02 -2.86677D-02 -1.15453D-01 -8.04806D-02 1.38872D-02 2.33218D-01 -3.41872D-01 40 2.09025D-01 -5.79020D-02 3.51415D-02 -2.61162D-01 -6.99769D-02 -3.87618D-02 3.35522D-01 2.06632D-01 6.10929D-02 -7.01724D-01 41 1.19405D-01 -4.93732D-02 2.13641D-02 -9.38993D-02 -8.10451D-02 -2.98349D-02 1.66771D-01 4.51288D-01 -7.87408D-04 -8.18507D+00 42 8.27835D-02 -2.80406D-02 -6.10946D-02 -6.93212D-02 -3.87635D-02 -5.87191D-02 5.84013D-02 1.17360D-01 -3.11210D-01 -1.73646D-01 43 -4.29778D-02 -1.33712D-02 -1.86101D-03 -4.98597D-02 6.88356D-03 -5.35279D-03 1.37906D-01 1.27972D-01 1.29767D-03 -4.65525D-01 44 -1.58897D-01 1.02763D-01 -2.05696D-02 1.04397D-01 3.20657D-02 1.04155D-02 1.09801D-02 -4.63949D-02 -5.25640D-03 5.93184D-01 45 -2.86231D-03 -9.63176D-03 -3.20703D-02 -5.71031D-03 1.32080D-03 -5.30387D-03 -1.15923D-03 3.62632D-03 1.59978D-01 -8.06781D-02 46 3.48939D-03 -7.05007D-03 1.10061D-03 1.17294D-02 2.80735D-02 1.75430D-03 5.78550D-03 -4.34472D-02 1.89105D-03 -1.44197D-01 47 4.42226D-02 -6.42988D-02 2.59668D-03 -6.72440D-02 -1.64585D-02 -7.46160D-03 6.04739D-03 5.36060D-02 2.08929D-03 -1.34032D-01 48 2.14757D-03 3.33877D-03 -1.99385D-03 -9.01759D-04 6.80629D-03 2.30657D-04 3.36698D-03 3.89878D-03 -5.93330D-03 -3.85181D-02 49 -1.94351D-02 1.08612D-02 -5.47999D-03 1.24185D-02 2.19141D-02 1.86462D-03 2.45125D-03 -2.05048D-02 -1.85705D-03 9.88438D-03 50 -9.38457D-03 1.97638D-02 5.37559D-05 1.64176D-02 -2.38040D-02 3.00397D-03 -2.68815D-03 1.29813D-02 1.48780D-03 6.59763D-02 51 -5.82630D-03 -7.61709D-04 3.05078D-03 1.18926D-03 -2.01575D-04 -6.78006D-04 -2.95799D-03 -6.00215D-03 -5.16939D-03 2.72300D-03 52 2.72765D-03 1.52874D-02 1.61315D-03 1.67412D-02 -9.87813D-03 3.44530D-03 -4.01834D-03 -2.29597D-03 4.57298D-04 -1.10011D-02 53 -3.99215D-03 1.07003D-02 -9.53127D-04 9.20783D-03 2.61377D-02 1.33651D-03 6.89663D-03 -2.32370D-02 7.54745D-04 -7.53582D-02 54 3.02659D-04 6.05300D-03 -7.13459D-04 4.76967D-03 -3.83451D-03 2.24052D-04 -3.51304D-04 -1.73216D-03 1.74554D-03 4.43660D-04 55 1.61134D-02 -2.38328D-02 2.62556D-03 -3.57633D-02 -1.69719D-02 -6.11934D-03 1.56632D-02 5.27430D-02 1.00492D-02 -1.76105D-02 56 -1.74399D-02 -5.13956D-03 -3.48241D-03 -3.91850D-03 6.23110D-03 -1.58352D-03 4.03458D-03 -3.47871D-03 -6.22868D-03 7.62114D-02 57 -7.84632D-04 -1.27853D-03 -2.94996D-04 -4.93028D-03 -6.41185D-04 4.04331D-04 1.10216D-02 1.26919D-02 -1.94495D-02 -1.57659D-02 58 -2.47681D-03 -4.66953D-03 -8.12676D-04 -4.67756D-03 -2.13090D-02 4.30969D-04 -2.46982D-02 8.66541D-03 -4.44716D-03 1.35050D-01 59 4.29758D-02 -1.49951D-02 5.99089D-03 -5.25780D-03 -3.46182D-02 1.57068D-03 -3.72066D-02 1.32217D-03 -7.15978D-03 1.51165D-02 60 -4.52593D-03 4.68433D-03 7.83234D-04 2.82888D-03 -1.45567D-03 -3.97318D-03 -7.66553D-03 -8.94162D-03 -9.84896D-03 2.52271D-02 61 1.69382D-04 5.95937D-03 -1.47753D-04 5.14978D-03 3.75949D-03 2.99224D-04 3.87037D-03 2.21194D-02 -1.13107D-02 2.92169D-02 62 4.37689D-02 -2.12865D-02 6.87452D-03 -4.09655D-02 -5.12569D-03 -5.29339D-03 -2.53006D-02 1.07698D-02 9.52024D-04 -9.30075D-02 63 6.65085D-04 -9.07437D-03 -9.79940D-04 4.75545D-03 4.08632D-03 -2.91887D-04 4.95893D-03 -2.80226D-03 3.31074D-02 1.85055D-02 64 4.05472D-02 -1.64484D-02 6.71517D-03 -3.74171D-02 -2.91517D-02 -7.47818D-03 1.37585D-02 6.88564D-02 -1.21004D-03 3.09749D-03 65 5.58027D-03 2.60224D-03 5.33529D-04 -9.80315D-03 7.29560D-03 -3.01181D-03 7.53274D-03 1.11258D-02 2.56421D-03 -9.66087D-02 66 1.91049D-02 -2.19479D-02 -2.16432D-03 -2.57661D-02 -1.26304D-02 -6.66324D-04 2.59302D-03 3.66233D-02 1.50512D-02 3.12446D-02 67 8.27468D-03 -1.11040D-02 7.85611D-04 -4.97148D-03 -1.04131D-02 -4.17587D-04 -2.00719D-03 6.91248D-03 8.82409D-04 1.14105D-02 68 3.63473D-03 -1.17170D-02 7.40827D-05 -7.62809D-03 -1.52103D-02 -3.75511D-04 -6.58066D-03 1.37067D-02 -9.49796D-04 1.92093D-02 69 4.05297D-03 -6.07189D-03 2.19560D-03 2.22036D-04 -2.43247D-03 -1.58402D-03 2.05737D-03 5.96614D-03 2.56721D-04 -6.84276D-03 70 -9.50576D-04 5.63626D-03 -3.92814D-04 8.57733D-03 9.41447D-03 9.32966D-04 -4.69224D-03 -1.06786D-02 -1.51410D-03 1.05270D-02 71 1.08673D-03 -1.15525D-02 -4.49412D-04 -5.35014D-03 -1.35421D-02 -2.28222D-04 -1.79911D-02 9.21757D-04 -5.26597D-03 5.09613D-02 72 7.93577D-04 7.83347D-04 -1.23100D-03 3.60359D-03 4.31456D-03 2.37010D-03 -1.58148D-03 -1.22622D-03 2.15033D-03 3.12943D-03 73 7.81748D-03 -5.26756D-03 3.83511D-04 -1.03672D-02 -9.23567D-03 -2.00035D-03 -2.08854D-03 9.24866D-03 -7.12745D-04 3.16412D-03 74 6.05672D-02 -5.87824D-02 9.07066D-03 -6.34694D-02 -6.30365D-02 -8.07855D-03 -1.90190D-02 7.41153D-02 1.62525D-03 2.29189D-02 75 -3.45576D-04 -1.99255D-03 4.44507D-04 4.73046D-04 1.11043D-03 5.38795D-04 7.06714D-04 2.37212D-04 3.80563D-03 2.26931D-03 76 -5.74514D-02 4.98940D-02 -7.75678D-03 6.05222D-02 5.54004D-02 8.85482D-03 1.91422D-02 -6.46174D-02 1.05168D-03 -2.09606D-03 77 -1.84187D-02 2.10668D-02 -2.73320D-03 1.90459D-02 2.13758D-02 2.14315D-03 5.58935D-03 -2.46439D-02 -9.13623D-04 -1.79401D-02 78 1.59811D-02 -1.40338D-02 1.62978D-03 -1.77784D-02 -1.54596D-02 -3.06807D-03 -7.53039D-03 1.54744D-02 -1.44878D-03 2.97577D-03 79 2.07793D-03 2.79591D-05 2.13299D-04 -2.12869D-03 1.57540D-04 -2.54586D-04 -1.11394D-03 2.20838D-03 -3.03851D-04 -1.78787D-03 80 1.10075D-02 -1.02797D-02 1.60709D-03 -1.10238D-02 -1.13415D-02 -1.26030D-03 -2.14525D-03 1.47571D-02 5.01878D-04 3.38856D-03 81 2.98006D-03 -2.66899D-03 6.78784D-04 -2.18212D-03 -3.28038D-03 -3.76169D-04 2.59280D-04 4.23558D-03 4.55149D-05 5.52433D-05 82 9.91385D-04 -1.37675D-03 -7.70082D-06 -1.75165D-03 -1.34902D-03 -1.50267D-04 -2.65351D-04 2.59725D-03 6.90131D-06 1.43935D-03 83 1.15150D-02 -1.07975D-02 1.59469D-03 -1.20277D-02 -1.07348D-02 -1.61759D-03 -4.16054D-03 1.42183D-02 -5.73677D-05 1.96904D-03 84 -3.21657D-03 2.00165D-03 -6.34727D-04 3.29765D-03 4.01033D-03 6.22281D-04 7.57241D-04 -4.37596D-03 -4.23132D-04 6.27247D-05 85 5.10903D-02 -4.63759D-02 8.54887D-03 -4.97007D-02 -4.49268D-02 -5.57834D-03 -1.80106D-02 5.44286D-02 2.90509D-03 6.64720D-04 86 -3.17464D-02 3.03922D-02 -4.62199D-03 3.37360D-02 3.41719D-02 4.26610D-03 1.03423D-02 -3.77519D-02 -3.06525D-04 -1.65439D-02 87 -1.48834D-02 1.47148D-02 -3.00237D-03 1.30893D-02 1.37445D-02 1.22429D-03 5.15847D-03 -1.30676D-02 -1.44115D-03 -6.11764D-03 88 -3.45799D-04 -2.31294D-04 -1.90030D-04 2.33788D-03 -7.53190D-04 2.74245D-04 1.09359D-03 -1.48095D-03 4.68452D-04 1.87469D-03 89 6.08856D-03 -7.32775D-03 8.20536D-04 -4.67719D-03 -5.30826D-03 -6.72220D-04 -2.61359D-03 6.72330D-03 -2.66601D-04 2.13436D-03 90 5.43109D-03 -1.22399D-03 3.64913D-04 -6.22793D-03 -4.49663D-03 -8.40050D-04 -2.23529D-03 4.36782D-03 -4.19952D-04 -2.89144D-03 91 1.59794D-03 -2.07223D-03 6.07707D-05 2.26595D-05 -3.77640D-04 -5.12938D-05 -3.18738D-04 2.22204D-03 2.14682D-05 2.10237D-03 92 2.61044D-03 -7.30340D-03 5.30496D-04 -6.33169D-03 -7.29077D-03 -6.98294D-04 -6.76933D-04 6.35019D-03 2.60376D-04 -1.27098D-03 93 -5.49728D-03 5.99664D-03 -9.32487D-04 4.34743D-03 4.50736D-03 3.44596D-04 1.28431D-03 -6.87632D-03 7.50349D-05 5.35056D-04 94 2.15746D-02 -1.74308D-02 2.63774D-03 -2.33185D-02 -2.01615D-02 -3.26779D-03 -7.50876D-03 2.28130D-02 -4.94426D-04 -1.15310D-03 95 -1.80809D-04 -2.68118D-03 3.37504D-05 3.21680D-04 -2.37041D-03 4.34500D-04 2.64752D-04 1.51508D-03 6.49101D-04 9.40153D-03 96 -1.05434D-02 8.93087D-03 -9.34301D-04 1.12881D-02 1.02441D-02 1.77220D-03 4.11881D-03 -1.01078D-02 1.03255D-03 -3.15574D-04 97 -1.94698D-02 1.83041D-02 -3.45743D-03 1.81856D-02 1.66874D-02 1.87589D-03 6.56927D-03 -2.04266D-02 -1.10117D-03 1.69743D-04 98 7.06047D-03 -6.85273D-03 8.10996D-04 -5.34171D-03 -5.51630D-03 -8.27005D-04 -3.07590D-03 5.56531D-03 -8.76131D-04 8.58158D-03 99 1.08985D-02 -1.01817D-02 2.12302D-03 -8.96905D-03 -9.22629D-03 -3.24002D-04 -3.82567D-03 1.04661D-02 8.93715D-04 2.93178D-03 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 6.65677D+01 12 -9.51770D-01 1.25208D+01 13 -4.53557D-01 -1.62222D+00 5.56219D+01 14 -9.30347D+00 3.74497D-01 9.12566D+00 5.94081D+01 15 -7.28930D-02 -7.13630D+00 4.89925D+00 7.27327D-01 1.41183D+01 16 -1.70813D+00 -3.37316D-01 -1.84646D+01 -9.58752D+00 -1.51122D+00 6.14232D+01 17 3.51404D+00 -4.66828D-01 -6.81158D+00 -1.77010D+01 -7.12135D-01 -1.93305D+00 5.49166D+01 18 -2.10699D-01 2.91543D-01 -1.51375D+00 -1.03838D+00 -5.23742D+00 5.82311D+00 -4.48564D-01 1.18374D+01 19 -9.83952D-01 -2.94389D-01 -2.94372D-01 -3.19868D-01 -9.73355D-04 -1.57990D+00 -3.82366D-02 -3.78422D-01 9.42895D+01 20 -4.82710D-01 -1.24974D-01 -1.47519D-01 6.81682D-02 -1.83723D-02 1.89473D-01 4.67194D-01 2.52015D-02 -9.67834D+01 3.18077D+02 21 -1.27262D-01 1.88315D+00 -1.33339D-03 -3.18643D-02 -2.89735D-01 -3.88839D-01 1.81655D-02 1.66173D+00 8.44510D+00 -1.23744D+01 22 -1.57451D-01 -3.99544D-01 6.04894D-01 2.68156D-01 -1.34340D-01 1.12390D-01 3.23527D-02 4.53402D-02 9.22318D-01 -2.07430D-01 23 3.52769D-01 1.01757D+00 -1.50488D-01 -1.17026D+00 -1.60908D-02 -3.62579D-02 -3.90819D-01 -4.06136D-03 6.24223D-01 1.04780D+00 24 -2.50661D-02 9.21981D-01 -1.41215D-01 6.16263D-02 1.81860D+00 4.62823D-02 1.96018D-02 -2.88041D-01 6.35806D-01 -7.70335D-02 25 -7.82970D-01 -2.02510D-01 -4.64579D+00 1.67410D+00 -7.06564D-01 -9.46840D+01 1.12447D+01 -9.77826D+00 -3.95772D-01 -9.70887D-02 26 -9.87234D-01 -5.82212D-02 -7.21458D+00 2.73569D+00 -8.42440D-01 1.13242D+01 -1.87953D+01 1.34716D+00 1.35533D+00 -1.06559D-01 27 -6.46116D-02 1.81985D+00 -6.65291D-01 1.45953D-01 1.22917D+00 -9.75923D+00 1.36077D+00 -1.16290D+01 -6.75425D-02 -3.01289D-02 28 3.57675D-01 1.01826D-02 -6.89203D-02 8.13013D-01 -2.62398D-01 3.16066D+00 3.17891D+00 2.52623D-01 9.99774D-01 3.88388D-01 29 -9.69681D-02 2.20468D-02 1.11552D+00 -9.48615D-01 1.47307D-01 -5.63291D+00 -5.63224D+00 -6.26266D-01 -4.51454D-01 8.16911D-01 30 3.66898D-02 -2.06703D-01 -2.66859D-01 1.20145D-01 2.13612D+00 2.87837D-01 4.17962D-01 8.80869D-01 5.07570D-01 6.08048D-02 31 -4.31564D+00 -8.48162D-01 -4.25049D+00 -6.36561D-01 -6.05917D-01 -5.18510D-01 -4.10234D-01 -8.53213D-02 2.88932D-01 2.75520D-01 32 -1.91387D+01 -6.44971D-01 -3.71699D+00 -9.86914D-01 -3.99495D-01 1.85167D-01 -5.00254D-03 3.68623D-02 -2.41072D-01 -2.60115D-01 33 -3.40365D-01 -3.83384D+00 -5.86239D-01 7.19718D-02 6.90835D-01 -7.06687D-02 -8.25756D-02 1.88484D-01 -1.20862D-03 4.01790D-02 34 3.33673D+00 -3.22404D-02 -1.13744D+00 -6.36893D+00 -2.12491D-01 4.52567D-01 1.77542D+00 -1.11048D-03 -1.49308D-01 -2.32098D-01 35 -7.41505D+00 8.70604D-02 -2.84692D+00 -7.29082D+00 -2.75877D-01 6.21372D-01 2.47318D-01 6.95856D-02 -5.86547D-02 -1.23705D-02 36 3.79597D-01 8.92211D-01 -1.67929D-01 -7.36634D-01 6.65635D-01 -4.47777D-03 2.21441D-01 4.20560D-01 -8.19489D-03 -2.18324D-02 37 1.22570D+00 -3.36478D-01 -8.48368D+00 2.35460D+00 -3.86699D-01 1.14371D+00 -2.18441D+00 1.71615D-01 7.83939D-02 8.98026D-02 38 -2.33189D+00 5.33356D-01 5.43097D+00 -1.79963D+01 7.64807D-01 -4.59864D-01 -4.17882D+00 -3.85282D-02 9.85860D-02 3.19496D-02 39 1.80422D-01 1.17108D+00 -4.31883D-01 4.36395D-01 -5.28744D+00 1.49649D-01 -2.36715D-01 -1.59324D-01 1.10184D-02 1.18719D-02 40 4.72655D-02 8.34415D-02 1.34064D-02 3.85498D-02 -2.46409D-02 -8.75174D-02 1.38300D-01 -3.48714D-02 -4.05743D-03 1.21610D-01 41 1.68838D+00 -5.68618D-01 -6.95470D-01 -2.21826D+00 -9.55444D-02 -3.74050D-01 4.35450D-01 -6.38725D-02 1.76409D-02 1.14789D-01 42 -2.95957D-01 -1.70513D+00 -3.74345D-02 -2.11698D-01 6.91025D-01 -6.96949D-02 5.99822D-02 2.61690D-01 -3.13457D-02 2.17707D-02 43 4.08624D-02 -7.31583D-02 -4.62172D-01 -3.40144D-02 -1.15509D-01 7.88490D-02 -1.42317D-01 -5.89496D-04 3.20483D-02 3.55459D-02 44 4.00314D-01 8.66689D-02 -3.38983D-01 8.55528D-01 -3.90687D-02 -1.30430D-01 -2.24603D-01 -9.19390D-03 -8.06182D-03 2.62893D-04 45 2.95168D-02 1.18600D-01 -1.37837D-01 -2.72647D-02 5.24593D-01 4.45524D-03 -5.68758D-03 1.03923D-01 2.05050D-02 -6.49951D-03 46 1.32305D-01 -2.30611D-02 8.05450D-02 -1.84189D-01 9.55860D-03 -3.97531D-04 4.92822D-02 3.60790D-03 5.37094D-03 -2.76745D-03 47 -5.79029D-02 -6.05410D-03 -7.79717D-02 -3.33860D-01 3.37757D-02 6.55586D-02 7.18198D-02 8.05772D-03 1.04442D-03 -1.36375D-02 48 4.30568D-02 -1.95543D-02 9.04871D-03 -4.63319D-02 3.03806D-02 1.57683D-04 1.19541D-02 -1.48267D-02 1.51758D-03 -4.97701D-03 49 -9.65074D-03 -1.09748D-03 -7.52933D-03 -2.23254D-02 3.23283D-02 6.49371D-03 -2.25958D-02 5.78696D-03 -2.56963D-03 1.19899D-02 50 -2.92893D-02 -9.14028D-03 -4.56006D-02 1.87808D-01 -2.92285D-02 -1.19423D-02 -4.48816D-02 3.85968D-03 2.45197D-03 -7.22599D-03 51 2.26140D-03 3.71179D-02 -6.56601D-03 1.30396D-02 -4.70908D-02 6.24222D-03 -7.66205D-03 -1.19784D-02 -6.69687D-04 6.56128D-03 52 -4.14431D-02 -1.47108D-02 8.83363D-03 5.92945D-02 -2.82281D-02 -2.54726D-03 -1.96748D-02 2.10349D-03 1.62507D-03 4.08900D-03 53 -1.33058D-02 -9.77585D-03 5.46073D-02 -8.78855D-02 1.29705D-02 -5.68048D-03 2.76325D-03 -1.29292D-03 -1.79815D-03 1.80691D-02 54 -1.61066D-02 -1.32949D-03 -5.63297D-04 3.07105D-02 6.23909D-03 1.18578D-03 -6.09586D-03 -6.21850D-04 2.21948D-03 6.90164D-04 55 -4.08603D-02 1.12139D-02 1.43461D-02 9.60755D-03 5.79747D-03 -1.22758D-04 2.05175D-02 -1.93621D-03 4.72518D-03 -1.20703D-02 56 7.34007D-02 2.08747D-02 -5.82997D-02 1.93743D-02 1.94161D-02 -8.80027D-03 -9.64089D-03 -3.18623D-03 -1.85067D-03 -7.39486D-03 57 -1.61228D-02 -1.59239D-02 -7.71707D-04 1.02064D-02 3.36476D-02 -4.25146D-03 2.55333D-03 -4.86120D-03 7.08491D-04 -5.18129D-03 58 2.00741D-02 1.22652D-02 -1.10122D-01 6.32780D-02 -8.55331D-03 -1.33830D-03 -1.02379D-02 -1.20836D-04 -9.56322D-03 -3.82947D-03 59 -1.92894D-01 -2.08631D-02 1.53406D-01 -6.76906D-02 -7.67798D-03 2.66065D-02 6.41230D-02 2.52694D-03 -2.69659D-03 -2.48956D-02 60 1.71692D-02 3.53177D-02 -3.25317D-02 -1.31229D-03 -1.86710D-02 2.67857D-03 -1.02160D-02 -5.51458D-03 -4.57854D-03 5.93417D-03 61 -9.29400D-02 -6.02176D-03 1.37394D-01 1.16803D-01 6.65311D-02 2.09713D-02 -1.67293D-02 -3.25410D-03 -8.95883D-03 1.56505D-02 62 -2.88672D-02 -4.83235D-03 -1.15279D-01 -2.41302D-01 -4.99589D-02 3.94683D-03 4.32073D-02 6.95468D-04 -1.34712D-02 3.25957D-02 63 -1.78628D-02 2.68516D-02 9.03320D-02 2.79932D-02 -1.00027D-01 -1.69517D-03 -6.68232D-03 1.34415D-02 -5.90659D-03 7.37743D-03 64 -4.16153D-01 6.59000D-02 1.07856D-01 2.91648D-02 -9.19596D-03 2.19688D-02 4.88008D-03 -9.31712D-03 3.51264D-03 1.20241D-02 65 -3.44625D-02 -9.94802D-04 2.08151D-02 -5.55084D-02 3.96310D-03 -1.23456D-02 4.42077D-03 -7.03284D-05 3.65147D-03 1.75414D-02 66 -1.29470D-01 -9.39542D-02 3.43338D-02 -2.34607D-02 7.01208D-02 1.54254D-03 1.24980D-02 2.15809D-02 9.63716D-05 -1.43653D-03 67 -7.27388D-03 8.01624D-04 -1.74471D-03 -5.02786D-03 8.11888D-03 -1.48028D-03 -5.04084D-03 -1.50036D-03 -5.62001D-03 3.09737D-03 68 -2.56483D-02 1.33299D-03 -4.14745D-02 -1.07459D-02 2.52943D-05 9.95645D-03 -1.90732D-03 2.39159D-03 -1.56664D-03 -7.62416D-04 69 -1.19640D-02 -1.15849D-03 9.28669D-03 -2.53933D-02 -1.88533D-02 7.95955D-04 7.30022D-03 2.25194D-03 -1.32731D-03 -7.95392D-03 70 1.34571D-02 5.55770D-03 4.84960D-03 -7.95830D-03 -1.28184D-03 2.76400D-04 -1.38019D-02 1.38005D-03 -1.95122D-03 -3.07901D-03 71 -1.73383D-02 4.70564D-03 -2.35709D-02 -1.33866D-03 -5.70644D-04 9.19294D-03 5.25719D-03 1.22328D-03 -7.28560D-03 5.18598D-04 72 1.35645D-02 -9.42802D-03 -2.08390D-04 -4.40725D-04 1.04693D-02 -2.35568D-03 -7.89793D-03 -2.81080D-03 -9.84501D-04 5.86868D-03 73 -2.76434D-02 4.60860D-03 3.22767D-03 7.15539D-03 4.81428D-03 2.63192D-03 5.68764D-03 -1.04147D-03 1.36086D-04 -4.21002D-03 74 -8.01698D-02 7.46292D-03 -2.39493D-02 -1.49994D-02 -1.69876D-02 3.51642D-02 5.57635D-02 2.40142D-03 -1.34199D-03 -2.65340D-02 75 2.93900D-03 -4.70319D-03 2.68443D-03 -4.64447D-03 -6.01605D-03 -1.23316D-03 -1.83943D-03 3.11978D-03 -7.09532D-04 3.60083D-03 76 9.32397D-02 -5.09677D-03 8.87088D-03 3.22333D-02 8.28958D-03 -3.11284D-02 -5.30801D-02 -1.16721D-04 3.04011D-03 1.79249D-02 77 1.40800D-02 -1.43262D-03 1.40158D-02 1.31600D-03 4.44405D-03 -1.15801D-02 -1.80739D-02 -1.37348D-03 -3.54075D-03 2.07443D-02 78 -2.35078D-02 1.93546D-03 -2.97589D-03 -5.22517D-03 -2.08393D-03 1.15206D-02 1.50779D-02 -3.54325D-04 -9.46765D-04 -6.01124D-03 79 -3.80470D-03 4.31182D-04 8.34686D-04 -1.37077D-03 9.24398D-04 1.03288D-04 4.83260D-04 -1.69303D-04 3.52496D-04 -1.76918D-03 80 -1.36366D-02 9.30060D-04 -2.92920D-03 -6.15747D-03 -1.97504D-03 7.12424D-03 1.24661D-02 7.03432D-04 1.45781D-03 -9.36790D-03 81 -1.76245D-03 1.26569D-03 1.44699D-04 -3.15019D-03 -1.30593D-03 1.09676D-03 4.06921D-03 -2.95885D-04 -6.61902D-04 2.95916D-04 82 -9.06414D-04 8.44090D-04 -1.10065D-03 1.81072D-03 -5.51658D-04 1.12547D-03 2.15947D-03 -1.03773D-04 8.06314D-04 -1.13681D-03 83 -1.54360D-02 6.65006D-04 -3.70779D-03 -6.75573D-03 -2.35858D-03 7.47030D-03 1.35151D-02 4.93185D-04 1.36985D-03 -1.15603D-02 84 3.98867D-03 -5.14848D-04 3.24501D-05 4.21887D-03 1.31237D-03 -8.65358D-04 -3.51553D-03 -1.45102D-04 1.74285D-04 2.32054D-03 85 -6.28795D-02 6.40015D-04 -9.12136D-03 -4.32330D-02 -1.06061D-02 3.32799D-02 4.47161D-02 3.50091D-03 -5.34461D-03 -6.45081D-03 86 3.69405D-02 -3.32296D-03 1.49164D-02 4.36668D-03 4.41473D-03 -1.93880D-02 -3.23651D-02 -1.05410D-03 -2.96559D-03 2.53658D-02 87 1.29242D-02 -5.83420D-04 3.93743D-03 7.58530D-03 3.54702D-03 -9.60261D-03 -1.03747D-02 -1.78501D-03 3.51346D-03 -6.77001D-04 88 1.13113D-03 -2.33669D-04 -2.17650D-04 -5.00486D-03 -7.73898D-05 1.23742D-03 -2.15388D-03 -1.51298D-04 -1.53912D-03 5.72720D-03 89 -8.23226D-03 7.59881D-04 7.46140D-06 -7.27213D-03 -2.07951D-04 4.67462D-03 4.95847D-03 2.10252D-04 -1.56760D-03 -7.26607D-04 90 -7.37279D-03 -1.46831D-04 -1.47427D-03 -3.45154D-03 -7.91698D-04 4.63309D-03 6.02391D-03 6.44222D-04 2.70370D-03 -7.77911D-03 91 3.35581D-03 3.11461D-04 1.03620D-03 -2.12683D-03 -3.73577D-04 1.79308D-03 1.39328D-03 4.30984D-04 -6.07847D-04 -9.16198D-04 92 -7.57552D-03 -3.14703D-04 -5.21780D-03 -7.03837D-03 -1.06296D-03 2.51511D-03 7.04146D-03 3.02144D-04 3.35179D-04 1.15187D-03 93 7.64091D-03 -2.31295D-04 -2.05106D-05 3.92354D-03 9.87432D-04 -1.17745D-03 -1.92146D-03 -1.94412D-04 8.69496D-04 3.33590D-03 94 -3.48343D-02 9.04698D-04 -2.43858D-03 -1.12161D-02 -3.00626D-03 1.24452D-02 1.93869D-02 1.33041D-04 -9.93952D-04 -7.03064D-03 95 1.00627D-02 -3.22668D-04 -5.80963D-03 7.49273D-03 9.12596D-04 1.44031D-03 1.20216D-03 9.41224D-04 1.87253D-03 -5.84900D-03 96 1.54476D-02 -1.29754D-03 4.00807D-03 4.28687D-03 7.13947D-04 -6.65749D-03 -9.82504D-03 2.76053D-04 7.99758D-04 4.06070D-03 97 2.12233D-02 -3.84311D-04 3.20957D-03 1.77696D-02 3.33486D-03 -1.34006D-02 -1.61253D-02 -1.54017D-03 2.78987D-03 1.43988D-03 98 -1.42776D-03 9.72836D-04 -1.30667D-03 3.63961D-03 6.98917D-04 4.10997D-03 3.02622D-03 -3.24601D-04 -1.67174D-03 -6.73022D-04 99 -1.05036D-02 -2.37477D-04 -1.57534D-03 -7.41182D-03 -2.77176D-03 7.60684D-03 8.04751D-03 1.47536D-03 -1.78626D-03 -6.35557D-04 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 2.57430D+01 22 6.31613D-01 3.41980D+02 23 5.21278D-02 -4.64750D+01 6.28145D+01 24 -4.38706D+00 3.74715D+01 -5.59622D+00 2.72221D+01 25 -6.95228D-02 -1.00545D-01 5.64462D-02 1.23051D-01 3.46336D+02 26 1.57540D-01 8.76001D-03 1.32511D-01 -4.37368D-03 -4.32259D+01 6.08168D+01 27 1.96806D-01 1.39855D-01 -2.22708D-03 -1.13953D+00 3.73778D+01 -5.16139D+00 2.89485D+01 28 5.22499D-01 -7.81043D-01 -1.20765D+00 -1.30163D-01 7.16604D-01 -5.73211D-01 6.22650D-01 1.66661D+02 29 -7.18610D-02 3.49943D-01 1.83749D-01 4.17302D-02 2.80817D-01 1.15224D+00 4.05277D-03 1.42087D+02 2.44997D+02 30 -3.48317D+00 -1.24751D-01 -1.57235D-01 3.42411D-01 6.59411D-01 -9.12207D-02 -4.54996D+00 1.57614D+01 1.54611D+01 2.68109D+01 31 -2.05129D-03 3.20570D-01 -3.57310D-01 1.19686D-01 -2.03025D-01 -3.67438D-01 -7.87093D-03 2.69790D-02 -6.21471D-02 7.83993D-03 32 -1.59118D-02 -6.37007D-02 8.11402D-01 -3.09590D-02 2.14946D-03 -2.94914D-02 -5.54587D-03 -3.27081D-02 7.82202D-02 -6.25398D-03 33 3.27365D-01 1.15554D-01 -3.92599D-02 -7.90718D-01 -2.01141D-02 -3.17498D-02 -7.23584D-02 6.06808D-03 -9.17630D-03 -4.94050D-02 34 -7.39403D-03 -1.87826D-01 3.67062D-01 -7.41221D-03 -1.04015D-01 -1.07743D-01 -1.31506D-02 1.15581D-02 1.23374D-01 2.21181D-02 35 -1.23829D-02 1.49064D-01 -1.44712D-02 1.63905D-02 -2.63709D-02 6.26658D-02 -7.49820D-03 6.71163D-02 -1.43681D-01 7.18056D-03 36 -8.32593D-02 1.68027D-03 3.45493D-02 -1.50249D-01 1.49805D-02 -2.46341D-02 -1.18189D-01 3.20276D-02 2.33860D-02 -2.03410D-01 37 1.48654D-02 -5.58385D-02 4.20282D-01 -1.30765D-02 4.16495D-01 5.39842D-01 1.58749D-01 1.43275D-01 -3.65000D-01 -1.67637D-02 38 1.60713D-02 1.26405D-01 -4.36848D-01 1.89383D-02 1.37386D-01 5.15872D-01 2.58017D-02 4.99769D-02 -2.09149D-01 1.19208D-02 39 -3.86327D-02 -1.93371D-02 5.38603D-02 8.15241D-03 1.53771D-01 5.51721D-02 -9.12402D-01 -2.02207D-02 -3.84100D-02 2.79005D-01 40 -1.29770D-02 -3.48211D-01 -1.41667D-01 -1.00584D-02 1.12814D-01 -8.32441D-02 -2.45455D-02 -8.83977D-03 2.55924D-03 -1.59320D-03 41 8.45582D-03 7.14388D-01 -6.69878D-01 1.35902D-01 -2.74108D-01 -4.32991D-01 -4.77965D-02 5.53328D-02 -3.38206D-02 4.62201D-03 42 1.30454D-01 -6.27012D-02 3.81042D-02 5.15645D-02 -2.87032D-02 -2.08760D-02 2.21156D-01 -6.31380D-03 3.12208D-03 3.23213D-02 43 1.52798D-02 6.92067D-03 -2.57478D-02 -5.02280D-03 7.14079D-03 1.81057D-02 -3.66417D-03 2.54206D-02 -4.23495D-02 9.18985D-03 44 3.15293D-03 -4.04489D-02 4.44006D-02 -4.32612D-03 3.64538D-02 -1.58028D-03 8.39264D-03 4.86682D-03 2.54211D-02 -2.48565D-03 45 -1.12425D-01 1.03448D-02 -2.46263D-03 3.18592D-02 3.21436D-03 2.22686D-03 3.26747D-02 1.49415D-02 -1.72097D-03 -6.27756D-02 46 -7.74320D-04 -6.34529D-03 8.58893D-03 1.59279D-03 -1.44484D-02 -2.22553D-02 -4.07681D-03 -7.16603D-03 -3.63999D-04 -1.03383D-03 47 -3.51288D-03 1.19495D-02 -1.38040D-02 7.27334D-04 -1.88247D-02 3.09237D-03 5.40590D-03 8.31190D-03 -2.04306D-02 -6.92338D-04 48 3.07024D-03 -2.71709D-04 -2.33820D-03 3.65129D-03 -1.48563D-03 -2.46237D-03 5.37627D-03 -2.44803D-03 1.49407D-03 4.94955D-03 49 1.33286D-03 -6.04961D-03 -6.43261D-03 7.13055D-04 1.11357D-02 1.21750D-02 3.10788D-03 9.25656D-03 9.88554D-03 -2.19077D-03 50 3.84658D-04 1.45000D-02 -1.10128D-02 -3.11270D-04 1.93912D-03 7.43215D-03 -5.89852D-03 -2.65526D-03 -1.28722D-02 -2.47444D-03 51 -1.38564D-03 5.49847D-03 1.17759D-02 -9.60124D-04 6.90840D-03 2.68544D-03 2.73532D-03 3.46885D-05 -1.11270D-03 6.83447D-03 52 6.97316D-04 2.52168D-03 -7.60249D-04 -2.09584D-03 5.28565D-04 5.68712D-03 -6.10702D-03 -1.44720D-03 -2.57250D-03 -1.54480D-04 53 -8.41791D-04 -1.05670D-02 1.92306D-03 -4.45126D-04 3.64245D-04 -1.16084D-02 1.31716D-03 7.47468D-03 2.13668D-02 1.36193D-03 54 -7.53472D-04 1.98743D-03 -2.05121D-03 3.02706D-03 2.42399D-03 2.53834D-03 3.61527D-03 -2.12285D-03 -1.77786D-03 -2.01001D-04 55 -4.87025D-03 1.40698D-02 -1.05800D-02 2.18615D-03 -1.93715D-04 8.58971D-03 1.63253D-03 -3.10377D-03 -9.75467D-03 7.71443D-04 56 3.21650D-03 -3.83731D-03 1.14389D-02 2.33552D-03 -2.40283D-03 -3.41935D-03 5.77326D-03 1.26274D-03 3.36984D-03 4.43121D-04 57 1.19780D-02 7.12153D-04 -6.61746D-03 1.68376D-03 8.37631D-03 1.40901D-03 5.73783D-03 1.02550D-03 3.04369D-04 -9.67172D-04 58 9.78403D-04 -6.62871D-03 1.71088D-02 -2.51255D-03 -3.33856D-03 -8.35575D-03 3.03011D-03 1.76277D-03 -2.08115D-04 -4.64425D-04 59 2.66662D-03 2.42413D-02 -1.78857D-02 -1.40098D-03 -1.47185D-02 -6.18129D-03 -4.76820D-03 -8.02418D-03 -1.51070D-02 7.83188D-04 60 3.69954D-03 2.04814D-03 4.81626D-03 4.80402D-03 4.34885D-03 -4.42673D-03 3.24117D-03 -9.89156D-04 -8.34200D-04 2.12682D-03 61 2.55962D-03 6.54480D-03 -2.69266D-02 3.47478D-03 -9.42687D-03 1.75947D-02 4.32049D-03 3.17080D-03 -9.07445D-04 1.69049D-04 62 -2.92891D-03 -6.07032D-04 2.78541D-02 -2.13971D-04 -2.51047D-03 -3.26053D-02 -3.25882D-03 1.70529D-02 3.59129D-02 2.90135D-03 63 -1.07353D-02 -1.29578D-02 -3.92464D-03 -1.22360D-02 -6.50990D-03 2.51170D-02 -1.91847D-03 4.92765D-03 2.86248D-03 2.19351D-03 64 -1.98244D-03 -1.18358D-02 -6.94641D-03 -2.11987D-03 -2.10729D-02 2.27644D-02 2.53748D-03 -9.02735D-03 -1.41845D-02 2.06076D-03 65 -4.20179D-04 7.06451D-03 9.77268D-02 6.13682D-03 2.04210D-02 1.07877D-02 3.20407D-03 1.52308D-04 1.20139D-02 -8.75687D-04 66 2.22374D-03 -8.33328D-03 -2.24742D-02 6.45756D-03 -2.99177D-02 2.56327D-03 -2.12667D-02 -5.05307D-03 -1.34471D-02 -6.14908D-03 67 -1.67124D-03 -1.31401D-02 -2.09293D-03 -3.79353D-03 -1.83422D-02 -6.99699D-03 -2.46966D-03 2.63866D-03 1.18468D-04 2.26258D-04 68 -2.84488D-04 1.10949D-02 -9.76876D-03 5.87221D-04 1.81531D-03 3.76676D-03 -1.01585D-04 3.77336D-03 -4.12224D-03 -6.88325D-04 69 2.60000D-03 -5.37829D-03 -4.87073D-04 5.00592D-03 -1.52013D-02 -3.41059D-03 -2.20382D-03 -6.04990D-03 -7.75528D-03 -8.65557D-04 70 2.89039D-04 -1.35177D-02 6.05958D-03 -2.31637D-03 -1.59970D-02 -4.58190D-03 -4.04350D-03 -4.81837D-03 -1.16124D-03 -1.33771D-03 71 9.67008D-04 1.71412D-02 -4.05644D-03 3.13199D-03 7.98425D-03 5.40278D-03 2.88288D-03 4.58587D-03 -7.43623D-04 7.31157D-04 72 -2.02522D-03 -1.30661D-02 2.64191D-03 -2.05875D-03 -1.23394D-02 -3.92550D-04 5.47790D-03 1.03692D-03 4.04789D-03 2.52638D-03 73 5.27929D-04 1.13412D-02 -5.93697D-03 4.42987D-03 7.24483D-03 3.73980D-03 4.54569D-03 1.74006D-03 -3.43751D-03 1.62236D-03 74 -2.95136D-03 2.37426D-02 1.53715D-03 2.57963D-03 -1.64809D-02 1.21693D-02 -4.41451D-03 -8.44652D-03 -3.23094D-02 3.01667D-04 75 -1.69528D-03 -6.80672D-03 4.22168D-03 -4.90082D-03 -6.65772D-03 -2.99138D-03 -6.28738D-03 3.30743D-04 2.32702D-04 -1.83002D-03 76 1.53705D-04 -3.53346D-02 1.38446D-02 -9.86759D-03 -9.67073D-04 -1.16677D-02 -2.53603D-03 4.62724D-04 1.88875D-02 -3.49755D-03 77 5.75124D-04 -8.17642D-03 -8.67595D-04 3.06457D-04 1.43924D-02 -5.10594D-03 3.29396D-03 9.79911D-03 2.08070D-02 1.23531D-03 78 1.27265D-03 1.43812D-02 -4.48475D-03 5.86259D-03 1.33241D-03 4.06890D-03 3.13840D-03 8.38611D-04 -4.39006D-03 2.27044D-03 79 4.09556D-05 5.76659D-03 -3.89846D-03 9.23398D-04 -7.34696D-04 -1.08281D-03 2.41005D-04 -9.15427D-05 -5.56858D-04 6.22632D-05 80 -5.54373D-04 5.45643D-03 -1.36718D-03 3.02432D-04 -4.97598D-03 1.23457D-03 -1.06025D-03 -4.58892D-03 -1.04826D-02 -4.72210D-04 81 -2.27724D-04 -1.63053D-03 -1.76069D-03 -2.07685D-04 9.80579D-04 2.39216D-03 -3.65027D-04 -8.81435D-04 -2.95155D-03 -1.12261D-05 82 5.26263D-05 -1.57315D-04 -1.06367D-04 1.74350D-04 1.94853D-03 -9.78753D-04 6.36584D-04 -6.40817D-05 -7.60276D-04 1.94213D-04 83 3.12460D-05 7.46161D-03 -1.38864D-03 1.15465D-03 -3.09171D-03 1.03379D-03 -3.67733D-04 -3.79543D-03 -9.77310D-03 6.31429D-05 84 2.61046D-04 -3.72933D-04 2.92634D-04 -2.33278D-04 -1.85530D-03 -2.57678D-04 -2.17243D-04 1.61281D-03 2.48533D-03 1.14935D-04 85 -4.98711D-03 7.38783D-03 4.35073D-03 -3.22149D-03 -2.37974D-02 3.06147D-03 -9.62567D-03 -1.33888D-03 -1.75828D-02 -1.55050D-03 86 8.08910D-04 -2.35308D-02 3.96598D-03 -2.71920D-03 5.86068D-03 -9.18810D-03 1.21594D-03 8.45956D-03 2.35381D-02 4.39558D-04 87 2.75681D-03 -1.97299D-04 -1.97921D-03 3.25774D-03 1.11222D-02 -2.23055D-03 6.06666D-03 -4.22640D-04 5.91358D-03 1.64094D-03 88 -2.57621D-05 -1.37892D-02 6.66625D-03 -1.53509D-03 -5.40946D-03 3.86775D-03 -2.58256D-04 9.96528D-04 2.31517D-03 3.40139D-04 89 -9.91759D-05 -5.23011D-03 9.75032D-04 -6.59875D-05 -4.86480D-03 1.56874D-03 -3.82958D-04 -4.38348D-04 -2.14966D-03 2.30348D-04 90 5.50453D-04 8.43748D-03 2.79214D-03 2.07727D-03 -1.85677D-03 1.38307D-03 5.34925D-04 -2.21481D-03 -2.77746D-03 2.87477D-04 91 -4.65524D-05 -1.31953D-03 -1.30382D-03 4.12077D-04 -5.46243D-03 2.37180D-03 -5.23315D-04 -2.61845D-03 -5.86455D-03 -1.47171D-04 92 -3.25223D-04 2.65049D-03 -8.14092D-05 -1.06000D-04 1.04350D-02 3.17572D-03 5.98672D-04 2.37026D-03 1.40218D-03 1.07061D-04 93 5.87393D-04 7.87923D-04 -3.00672D-03 9.42706D-04 1.02918D-02 -1.73818D-03 2.56703D-03 -6.64678D-04 1.78346D-03 2.25810D-04 94 2.29348D-04 1.52719D-02 -7.04594D-03 4.36675D-03 4.36360D-03 4.68112D-03 1.90105D-03 7.16338D-04 -5.33664D-03 1.60289D-03 95 -4.11400D-04 -1.74855D-03 3.59241D-03 -2.04334D-03 -5.79484D-03 9.96746D-04 -1.86869D-03 -3.77694D-03 -6.12588D-03 -1.42938D-03 96 -8.98407D-04 -1.04251D-02 3.94676D-03 -4.46114D-03 -2.49597D-03 -2.94067D-03 -2.51023D-03 -3.85978D-04 2.92839D-03 -1.58763D-03 97 2.37666D-03 -5.80315D-04 -1.76124D-03 2.01904D-03 1.24033D-02 5.56085D-05 4.75622D-03 5.71523D-04 7.65971D-03 1.02041D-03 98 4.27900D-04 -1.30472D-03 9.15285D-04 5.99881D-04 -4.87725D-03 3.51685D-03 4.99024D-04 -7.17884D-04 -3.10692D-03 4.05383D-04 99 -1.95519D-03 6.62601D-04 6.02192D-04 -2.49435D-03 -8.48833D-03 1.46036D-03 -4.56759D-03 -1.04874D-03 -4.89267D-03 -1.42426D-03 31 32 33 34 35 36 37 38 39 40 ----- ----- ----- ----- ----- 31 6.54547D+01 32 6.19764D+00 4.30746D+01 33 5.34186D+00 1.07418D-01 5.35600D+00 34 -1.44590D+01 5.23995D+00 -1.05078D+00 5.33722D+01 35 5.44320D+00 -1.40274D+01 6.67937D-01 6.49641D+00 6.35609D+01 36 -1.26270D+00 8.81779D-01 -4.56451D+00 5.07002D+00 2.23985D-01 1.45953D+01 37 -7.08471D+00 1.71471D+00 -1.05384D+00 -2.55849D+01 -7.04471D+00 -2.29598D+00 3.98259D+01 38 -1.26981D+00 -5.99713D-02 -2.20083D-01 -9.40697D+00 -1.15524D+01 -1.01671D+00 4.06156D+00 3.54198D+01 39 -1.01933D+00 1.55626D-01 1.47641D+00 -2.23813D+00 -7.43212D-01 -6.37118D+00 3.86212D+00 2.06677D-01 7.50395D+00 40 -1.17643D+02 -2.14039D+01 -8.18992D+00 -3.54952D+00 -2.74768D+00 5.15467D-02 -3.46926D-01 5.89550D-01 -2.29483D-01 4.53290D+02 41 -2.11578D+01 -2.40472D+01 -1.15634D+00 4.26954D+00 5.12871D+00 5.48046D-02 2.16416D+00 -7.37666D-01 3.66559D-01 8.78142D+01 42 -7.30757D+00 -9.52119D-01 -8.54110D-01 -5.49474D-01 -2.90900D-01 -2.48423D+00 -2.91291D-01 2.49683D-01 1.65620D+00 3.10994D+01 43 7.12268D-01 2.37688D+00 6.53516D-02 -8.79834D+00 -1.33305D+00 -8.00200D-01 -2.27408D-01 -2.98548D+00 1.46411D-02 -2.15473D-02 44 2.88768D-01 -2.38294D+00 1.19587D-01 -4.24553D-01 -1.87381D+01 1.11709D-01 -1.78926D+00 -2.48244D+00 -2.37933D-01 -1.59879D-02 45 6.50718D-02 3.42935D-01 1.20916D-01 -7.98273D-01 -1.25666D-03 -4.88521D+00 1.87474D-02 -3.48836D-01 -7.53338D-02 1.94603D-02 46 -1.08373D-01 1.44468D-01 -7.92338D-02 -7.66826D-02 -1.63748D+00 2.42355D-02 2.43317D-01 4.97800D-01 -2.58415D-02 1.95099D-02 47 -1.21516D-01 1.62310D-01 -3.56758D-02 -2.90407D+00 -1.77290D+00 -6.85111D-01 2.64923D-01 -6.89105D-02 4.80790D-04 -1.95096D-01 48 -2.96410D-03 1.10716D-02 1.88341D-02 7.49089D-02 -3.15555D-01 1.69641D-01 1.86638D-02 1.38704D-01 1.50437D-01 -7.95916D-03 49 2.81967D-03 3.32289D-02 1.70186D-02 -4.46159D-01 -5.32592D-02 -2.67044D-01 4.24187D-02 -8.99151D-02 -1.39637D-02 2.34047D-02 50 1.03923D-01 -4.46382D-02 3.45681D-02 -6.56564D-02 6.94219D-01 -2.00636D-02 -9.65277D-02 -2.94673D-01 1.60470D-02 1.03033D-02 51 5.19347D-03 4.29673D-03 -1.71496D-02 -2.58309D-01 5.38342D-02 4.46489D-01 -5.79917D-03 -6.51976D-02 2.61668D-02 2.14959D-02 52 3.49370D-02 6.12229D-02 1.06970D-02 -2.37773D-01 -5.36837D-02 2.80263D-03 3.80047D-02 -8.78881D-02 4.55099D-02 5.56300D-02 53 -2.93300D-02 1.03528D-01 -1.25181D-02 -9.34567D-02 -4.94995D-01 -4.30634D-03 1.09780D-01 1.72869D-01 1.14588D-02 3.11246D-02 54 1.19941D-02 1.55797D-02 9.57953D-04 -6.51155D-02 -3.22096D-03 -6.26484D-02 6.76166D-03 -4.83599D-02 -7.05512D-03 1.56812D-02 55 8.05215D-02 9.17077D-02 9.31900D-03 -3.10471D-01 3.83316D-01 -2.35045D-01 -4.57907D-02 -9.17963D-02 5.51840D-03 -2.43277D-02 56 -3.04473D-02 -1.66744D-01 3.87449D-04 4.87150D-01 5.45931D-01 1.10505D-01 -1.44146D-01 -3.66313D-02 -6.79033D-02 -6.22324D-02 57 3.06569D-02 5.85897D-02 1.95320D-02 -2.64913D-01 2.44352D-02 4.47683D-01 1.91721D-02 -2.56670D-02 -5.53633D-02 5.30120D-03 58 -1.91012D-02 -4.11000D-01 -3.02348D-02 1.20566D+00 1.02616D+00 1.92462D-01 -2.79873D-01 -2.45227D-01 -7.92035D-02 -6.75601D-02 59 -2.91062D-01 -9.08984D-02 -2.11216D-02 1.95679D+00 -3.19417D+00 6.31139D-01 3.47813D-01 7.63346D-02 1.25223D-01 1.84787D-02 60 -3.04520D-02 -1.19511D-01 1.45353D-01 1.72775D-01 2.94414D-01 2.56093D-01 -7.82899D-02 6.33174D-04 4.81589D-02 -2.33655D-02 61 3.02653D-02 2.78278D-02 1.93878D-02 -3.92826D-01 -4.09699D-01 2.01884D-01 1.25007D-01 -3.48002D-01 4.87155D-02 2.18733D-02 62 -2.30280D-01 1.90682D-01 -3.16775D-02 2.90405D-01 1.02130D-02 2.22116D-02 2.18211D-01 -1.64688D-01 3.57494D-02 -4.28707D-02 63 6.33931D-02 -6.24368D-02 1.09948D-02 2.14874D-01 2.36279D-02 -9.06382D-01 -4.39944D-02 -5.06878D-02 8.08871D-03 -1.23562D-02 64 2.56638D-01 1.99897D-01 1.08505D-01 -3.48100D-01 7.25421D-01 1.99874D-01 1.29153D-01 -2.79035D-02 4.19254D-02 7.70507D-01 65 -4.33002D-02 -3.19088D-01 -6.37796D-02 1.12833D-01 2.78069D-02 -4.31424D-02 7.86930D-02 1.14928D-01 7.08408D-03 -8.20164D-01 66 1.20982D-02 6.39464D-02 -2.26596D-02 1.43956D-01 4.10086D-02 -8.75483D-01 1.12553D-01 7.18190D-02 -1.60634D-02 -1.66945D-01 67 -1.39917D-02 -2.05685D-04 -1.97392D-03 3.36936D-02 4.43325D-02 -3.44381D-02 4.17031D-03 1.16626D-02 9.73444D-03 2.34917D-03 68 8.17273D-03 5.28446D-03 1.01528D-02 -3.94415D-01 1.42843D-01 -9.47010D-02 6.02448D-04 -1.43796D-01 -2.00455D-03 -4.25168D-02 69 -3.27870D-03 3.72950D-03 1.21278D-04 -2.77117D-02 1.80354D-02 1.35949D-01 1.56995D-02 1.30042D-02 -4.28314D-02 -2.39133D-02 70 -1.23891D-02 -5.27264D-02 1.23100D-02 1.27153D-01 -3.41554D-02 4.48685D-03 -1.88516D-02 1.17096D-02 -5.97549D-03 -2.33954D-02 71 -5.48767D-02 -1.23465D-01 -6.22291D-03 4.25918D-01 3.77202D-02 9.31872D-02 -3.80107D-02 -1.00800D-02 -1.13383D-02 -3.05011D-02 72 1.01586D-02 -1.12892D-02 -5.72233D-02 -7.33459D-03 2.62323D-03 6.76493D-02 -6.03480D-03 1.15147D-02 -1.73370D-03 3.17608D-03 73 1.71542D-02 -1.28406D-02 4.16186D-04 -7.50858D-03 3.69099D-02 1.54473D-02 1.13083D-02 -1.40752D-02 -5.72632D-03 -3.76009D-03 74 9.46258D-03 -4.06762D-02 -1.24861D-03 2.24557D-02 2.79920D-01 2.32030D-03 -5.62732D-02 -8.02705D-02 7.46037D-03 -7.75548D-02 75 -4.54444D-03 -1.26280D-03 5.20170D-03 3.73299D-02 -3.53692D-03 -8.97461D-02 -8.24689D-03 7.57355D-03 1.55838D-02 -4.59795D-03 76 -1.70307D-02 1.99148D-02 5.52643D-03 2.36600D-02 -1.61614D-01 -1.84070D-02 7.08134D-03 3.42943D-02 -2.01506D-03 5.71097D-02 77 7.31961D-03 1.69796D-02 1.08222D-03 -3.41006D-03 -8.43808D-02 1.38231D-02 1.12814D-02 3.14387D-02 -5.20288D-03 3.90984D-02 78 4.56925D-03 -1.67222D-02 -4.76835D-03 -1.29625D-02 4.42106D-02 4.77647D-03 -2.10228D-03 -1.77968D-02 -1.06804D-03 -6.74937D-03 79 -1.96394D-04 9.60232D-04 -5.55551D-04 -4.19549D-03 -5.80474D-03 3.01630D-03 3.15646D-03 -1.03134D-03 -8.76849D-04 4.11487D-03 80 -2.99105D-03 -2.08094D-03 -1.31120D-03 -4.49322D-03 2.71767D-02 1.61735D-04 2.37245D-03 -6.42167D-03 2.90949D-03 -2.20787D-02 81 -1.25403D-03 4.47177D-04 -7.07655D-04 -9.06240D-04 1.37226D-03 3.58490D-03 -1.65013D-03 -8.97778D-04 8.89462D-04 -8.56462D-03 82 -4.93652D-04 -1.40848D-03 -5.82537D-04 1.45007D-04 9.46149D-03 3.21310D-03 1.83090D-03 -2.96769D-03 2.83683D-04 -3.71322D-03 83 -1.35542D-03 -1.09548D-03 -1.17059D-03 -6.72600D-03 2.61197D-02 -6.95166D-04 4.73754D-03 -5.70820D-03 3.21562D-03 -2.10653D-02 84 -1.10343D-03 -5.27103D-04 3.39697D-04 1.03570D-03 -1.75475D-03 2.77715D-03 -5.91498D-04 1.28384D-03 -9.16245D-04 2.48203D-03 85 -7.46084D-03 -1.27992D-03 4.64193D-04 2.48816D-03 1.30823D-01 -1.63494D-02 -4.10277D-02 -2.75086D-02 1.20677D-02 -3.54500D-02 86 1.99235D-03 2.37654D-02 1.61736D-03 3.32091D-03 -1.22090D-01 -8.77179D-03 9.87177D-03 4.11609D-02 -3.30321D-03 3.83205D-02 87 8.56210D-03 1.14630D-02 -1.51515D-04 -3.02554D-03 -3.69414D-02 4.63007D-03 1.93255D-02 2.08529D-02 -7.10435D-03 7.45108D-03 88 -9.81247D-04 -1.88492D-03 -6.09565D-04 5.69312D-03 1.67710D-03 2.73848D-04 -3.25451D-03 3.70688D-03 -1.12559D-03 -1.00017D-02 89 1.09295D-03 4.24395D-04 -7.85665D-04 -7.60467D-04 1.32435D-02 3.59032D-03 -3.04085D-03 -5.11851D-03 -5.09762D-04 -2.38993D-02 90 -3.76857D-04 -2.54011D-04 -6.18036D-04 -6.27474D-03 7.95916D-03 1.66035D-03 2.40197D-04 -2.38581D-05 -9.56986D-04 1.39764D-02 91 -1.12659D-03 -5.13641D-04 -7.33329D-04 4.09740D-03 3.10933D-03 -5.27180D-04 -1.92527D-03 1.35865D-03 -5.08695D-04 -1.30138D-02 92 2.89569D-03 3.14273D-04 3.67445D-04 -2.08362D-03 1.50385D-02 -3.26331D-03 -1.91902D-03 -5.90507D-03 1.19297D-03 7.78952D-04 93 -2.63251D-03 -3.57867D-03 -1.24749D-03 1.46818D-04 -9.88456D-03 8.10346D-04 2.31911D-03 -2.70311D-03 -1.38125D-03 5.32554D-03 94 7.77454D-03 -1.00074D-02 -1.68773D-03 -1.41575D-02 5.51580D-02 3.33771D-03 2.26546D-03 -1.18914D-02 1.40770D-03 -2.06483D-02 95 -7.41706D-03 -7.42425D-03 7.32018D-04 2.53440D-03 1.56063D-02 -1.42777D-02 -5.21338D-03 -1.54424D-02 1.42825D-03 -6.58061D-03 96 -2.19387D-03 8.33219D-03 3.69215D-03 1.18220D-02 -2.71604D-02 1.38826D-03 7.88754D-04 1.23204D-02 1.51375D-03 3.26458D-03 97 7.45325D-03 -4.15800D-04 4.41177D-04 -3.13837D-03 -4.35365D-02 5.22771D-03 1.85627D-02 8.85290D-03 -4.53736D-03 1.31030D-02 98 -7.94962D-05 -1.83492D-02 -1.21882D-03 7.84562D-03 2.61560D-02 1.19060D-02 -8.83951D-03 -1.49120D-02 -3.30263D-03 -1.46611D-02 99 -3.57275D-03 -5.98469D-03 7.22513D-04 6.94082D-03 2.50675D-02 9.46263D-04 -1.11425D-02 -1.00003D-02 5.43863D-03 -9.81382D-03 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 7.69881D+01 42 5.81753D+00 9.90399D+00 43 -6.65435D-02 3.19134D-02 5.35910D+01 44 1.42413D-01 -6.13560D-02 5.87389D-01 5.42938D+01 45 1.33054D-03 -3.02517D-01 1.05854D+01 -1.07960D+00 1.53981D+01 46 5.79322D-01 2.66454D-01 -2.22820D+01 -7.26561D+00 -4.29020D+00 5.46148D+01 47 -2.77582D-01 -9.26212D-02 -2.98710D+00 -1.26629D+01 -5.58294D-01 -2.25556D+00 5.79258D+01 48 1.99581D-01 -6.32219D-02 -4.49945D+00 -1.78876D+00 -6.56227D+00 1.23087D+01 -2.43941D+00 1.47035D+01 49 -2.55262D-01 -6.09228D-02 1.56381D+00 -2.74513D+00 3.25662D-01 -1.04841D+01 -4.92434D+00 -1.35446D+00 5.74606D+01 50 -1.27430D-02 6.22417D-02 -6.41597D+00 -1.69768D+00 -1.68814D+00 3.52010D-01 -2.80546D+01 8.66136D-01 3.63909D+00 5.71963D+01 51 -3.32534D-02 -1.23934D-01 4.62042D-01 -7.82795D-01 7.55333D-01 -1.59902D+00 -5.29112D-01 -5.53294D+00 1.27106D+01 -5.32000D-01 52 -1.58590D-02 4.76888D-02 -5.23600D+00 6.77282D-01 -1.31447D+00 3.50136D+00 5.61835D+00 6.18252D-01 -2.04516D+01 4.03060D+00 53 -2.10978D-02 1.67995D-02 7.13229D-01 4.74976D-01 1.53372D-01 1.47384D+00 -3.54825D+00 6.50735D-01 9.55700D+00 -1.46539D+01 54 -1.34896D-02 3.61861D-02 -1.53446D+00 1.80252D-01 -9.79769D-01 9.54604D-01 1.91732D+00 6.40228D-01 -4.29117D+00 1.02879D+00 55 -4.10870D-02 -4.75388D-02 3.48968D+00 1.47745D+00 7.07613D-01 -1.84507D+00 -2.52474D+00 -3.27794D-01 -4.21951D+00 2.85865D+00 56 5.47108D-02 -2.52124D-02 5.03732D+00 -3.57387D+00 1.55572D+00 -2.36049D+00 -3.49068D+00 -5.98512D-01 -7.29484D-01 5.02747D+00 57 -2.12544D-02 2.01284D-02 6.22987D-01 6.19266D-01 7.23731D-01 -3.02334D-01 -6.24376D-01 -4.38870D-01 -1.45011D+00 7.65626D-01 58 -7.31786D-03 -2.92838D-02 -1.94763D+01 8.74613D+00 -3.91187D+00 -4.29644D+00 -5.34450D-01 -1.38313D+00 -8.55188D-01 1.87634D+00 59 -6.11970D-02 3.69053D-02 4.50981D+00 -1.49370D+01 1.47584D+00 2.66345D+00 4.89106D+00 6.21593D-01 1.85189D+00 -4.47405D+00 60 1.59478D-02 -4.61925D-02 -3.73545D+00 2.71472D+00 -6.76638D+00 -1.50529D+00 -3.51347D-01 2.48601D-01 -2.15242D-01 7.18200D-01 61 -1.58158D-01 -2.12506D-02 -5.21244D+00 -2.96290D+00 -1.62196D+00 -4.67688D-01 1.01890D+00 -6.30637D-01 4.89095D-02 2.02656D-01 62 2.18781D-01 1.92428D-02 4.91152D+00 3.63782D+00 1.24029D+00 8.52123D-01 -6.73625D-01 3.35913D-01 1.47219D-01 -2.41783D-01 63 -6.80426D-02 -4.04331D-02 -1.92170D+00 -1.06303D+00 8.20296D-01 -6.53280D-01 3.79864D-01 1.53501D+00 1.26077D-01 -3.25309D-02 64 -1.39774D+00 -6.05885D-01 -4.82586D+00 5.19563D+00 -1.77106D+00 -6.51817D+01 3.49939D+01 -1.73250D+01 1.56395D+00 -9.17684D-01 65 -1.86026D+00 -6.12143D-01 -2.65060D+00 3.27847D+00 -8.18242D-01 3.45172D+01 -4.21439D+01 1.12452D+01 7.77251D+00 -4.49481D+00 66 -1.07826D+00 9.67501D-01 -1.29809D+00 1.50796D+00 3.58654D-01 -1.75893D+01 1.14109D+01 -1.56996D+01 -4.88648D-02 -8.22902D-02 67 -3.87447D-03 -5.12212D-03 5.86712D-01 8.12984D-02 -3.67926D-01 4.97789D-01 1.37048D-01 -9.36492D-02 -8.20135D+01 -2.83093D+01 68 -1.53545D-02 -2.79243D-02 1.29996D-01 -1.55138D+00 1.77335D-01 -8.32197D+00 -2.39180D+00 -2.15168D+00 -2.88221D+01 -2.96779D+01 69 3.12535D-02 1.28162D-02 -3.62785D-01 1.14964D-01 1.95909D+00 -1.38158D-01 9.45294D-02 9.64976D-01 -1.80758D+01 -7.33964D+00 70 1.74902D-02 -1.40491D-02 4.45955D-01 -5.56742D-01 -4.08781D-01 -5.03068D-03 -2.52207D-01 8.43734D-02 -9.52609D-01 -9.84393D-01 71 -1.67531D-02 1.16556D-03 -5.20511D-01 -1.38344D+00 -3.57432D-02 -2.35507D-01 -1.62543D-01 -6.16052D-02 -8.22098D-01 -1.80227D-01 72 -3.07469D-03 2.27983D-02 -4.79353D-01 5.97457D-02 2.10113D+00 1.34487D-01 -4.29452D-02 -2.60253D-01 -6.76779D-01 -2.47785D-01 73 -3.36013D-02 -8.21622D-03 7.71222D-02 -4.05502D-02 6.45134D-02 -3.35564D-01 3.43354D-02 -2.98948D-01 8.18028D-01 2.40285D+00 74 8.31616D-02 -1.11301D-02 7.01825D-03 -3.39714D-01 4.11289D-04 4.09009D-01 2.77452D-01 -4.29732D-02 2.57362D-01 -3.48184D+00 75 -5.75174D-03 -1.17628D-03 1.12030D-01 -8.53894D-03 -5.21712D-02 -2.45907D-01 -5.62719D-02 5.10962D-01 -1.13180D-02 5.90363D-01 76 -3.16396D-02 -1.43605D-02 -9.55609D-02 1.56862D-01 -5.29839D-02 -1.12829D-01 8.57261D-02 1.20900D-01 1.64456D-01 3.94330D-01 77 -4.28679D-02 4.61772D-03 1.39284D-02 5.75093D-02 1.88956D-02 1.11519D-02 -5.89419D-02 -5.10768D-02 -1.84614D-01 1.80384D-01 78 2.35361D-02 2.12247D-02 6.37570D-02 -2.78138D-03 3.51382D-02 5.64497D-02 -1.23819D-01 -3.64985D-02 -6.35160D-03 6.08992D-03 79 1.70935D-03 2.02980D-03 5.25883D-03 6.13593D-03 7.06765D-03 -5.93527D-03 -1.66501D-02 -9.86490D-03 -4.57315D-03 3.91862D-02 80 1.08491D-02 -4.07923D-03 4.03819D-03 -1.25528D-02 1.41999D-03 4.80964D-03 -8.35944D-03 -2.15389D-02 -7.91435D-03 -6.11455D-02 81 5.12348D-03 -2.29782D-03 1.83756D-02 -1.15125D-02 1.92172D-03 -2.00982D-02 -1.44049D-02 -2.64075D-02 2.17221D-02 -2.15763D-02 82 -5.13309D-04 -1.34193D-03 -1.11303D-04 -8.17640D-03 7.48910D-03 8.98567D-04 -2.83862D-03 -4.29112D-02 1.13181D-02 2.27120D-02 83 1.82842D-02 -4.23681D-04 2.69271D-03 -8.41655D-03 -3.07003D-03 2.10443D-02 -1.34370D-02 4.25797D-03 -5.56022D-02 -1.53083D-01 84 -3.88931D-03 1.01011D-03 1.26100D-02 5.04189D-03 1.49787D-03 2.02497D-02 -1.14187D-02 8.94549D-03 -4.46260D-02 -6.21784D-02 85 5.91039D-02 -1.96835D-02 -3.52234D-02 -1.25302D-01 -4.22521D-02 2.77381D-02 1.28573D-01 2.66272D-02 -1.10949D-02 -6.99976D-01 86 -4.89611D-02 8.68864D-03 1.55304D-02 9.13039D-02 -5.33692D-03 1.52229D-02 -6.51527D-02 1.08216D-01 -2.06250D-01 7.44084D-02 87 -3.66027D-02 1.26527D-02 4.82332D-02 -1.16161D-02 3.39631D-02 -1.25482D-01 -2.16030D-02 -7.68003D-03 8.73825D-02 5.35906D-01 88 -5.54221D-03 2.20013D-04 -8.43667D-03 -3.96078D-03 -3.81238D-04 4.69365D-03 1.38319D-02 2.08710D-03 6.92360D-03 -2.83054D-02 89 4.85801D-03 -9.43059D-04 8.40610D-03 1.64293D-03 3.63743D-03 3.72324D-03 -8.55671D-03 -1.15253D-02 2.70087D-03 4.43430D-03 90 -3.74124D-03 4.87686D-03 -1.39348D-02 -1.08745D-02 -5.55089D-04 -7.26905D-03 2.46315D-02 -1.75009D-02 1.45441D-02 -4.82757D-02 91 2.84299D-03 2.05163D-03 -6.88445D-03 4.54413D-03 -1.91801D-03 3.08891D-02 -3.71413D-03 1.66374D-02 -5.81652D-02 -1.03443D-01 92 7.60483D-03 5.40858D-04 -2.31250D-03 -8.47394D-03 -3.52333D-03 2.08078D-02 -2.56114D-03 2.70937D-02 -5.20616D-02 -8.63989D-02 93 6.19267D-03 4.01384D-03 -1.69147D-02 2.66787D-02 -1.27347D-03 2.64007D-02 7.27996D-03 -7.82347D-03 -8.13875D-03 -1.62800D-02 94 1.01577D-02 8.56782D-03 2.02145D-02 -3.98821D-02 1.30126D-02 5.72565D-02 -3.20635D-02 -9.14868D-03 -1.02107D-01 -1.25367D-01 95 2.32381D-02 -6.82103D-03 -5.77086D-02 1.52324D-02 -3.82360D-02 -5.14687D-02 8.57939D-02 6.11732D-02 7.22542D-02 -1.13889D-01 96 -1.65782D-02 -1.73286D-02 -3.88554D-02 2.18211D-02 -9.50025D-03 3.76095D-02 5.16914D-02 2.21328D-02 -1.02618D-01 8.43873D-02 97 -2.84858D-02 1.09039D-02 1.12205D-02 2.90614D-02 1.50093D-02 -4.57847D-04 -4.84627D-02 1.21747D-02 1.74605D-02 2.14367D-01 98 1.80698D-02 2.75410D-03 3.57121D-02 -6.10162D-03 3.35882D-02 -3.01040D-03 -4.60169D-02 -1.11071D-02 -1.99514D-02 1.08231D-01 99 1.67531D-02 -9.83997D-03 -3.38524D-02 -1.64797D-02 -8.96919D-03 2.53449D-02 2.63815D-02 3.37261D-03 1.37035D-02 -1.19290D-01 51 52 53 54 55 56 57 58 59 60 ----- ----- ----- ----- ----- 51 1.46955D+01 52 -4.17934D+00 5.47140D+01 53 3.02055D+00 -3.52548D-01 5.28745D+01 54 -6.74480D+00 9.33555D+00 -1.43427D+00 1.58502D+01 55 -1.60463D+00 -2.29399D+01 -7.39976D+00 -4.17922D+00 5.55741D+01 56 -4.58953D-01 -1.85943D+00 -1.18878D+01 1.06204D-01 -3.32907D+00 5.92032D+01 57 3.07000D-01 -4.55934D+00 -1.85234D+00 -6.65434D+00 1.21050D+01 -2.86376D+00 1.47463D+01 58 -1.76498D-01 1.73956D+00 -2.75848D+00 5.76589D-01 -1.07692D+01 -4.68979D+00 -1.44370D+00 5.64046D+01 59 7.02003D-01 -6.76993D+00 -1.57513D+00 -2.02455D+00 5.77288D-01 -2.87336D+01 1.06577D+00 3.92847D+00 5.80008D+01 60 -4.49211D-01 5.52162D-01 -7.50116D-01 6.63390D-01 -1.54500D+00 -3.27356D-01 -5.67147D+00 1.18667D+01 -5.89506D-01 1.49622D+01 61 9.92117D-02 5.67218D-01 1.05523D-01 -4.22470D-01 7.45969D-01 2.13107D-01 -1.27147D-01 -8.10572D+01 -2.89595D+01 -1.77639D+01 62 4.16813D-02 1.41421D-01 -1.27054D+00 2.09043D-01 -7.96815D+00 -2.45321D+00 -2.06558D+00 -2.94813D+01 -3.00674D+01 -7.46845D+00 63 -3.07212D-01 -4.42807D-01 2.37973D-01 2.11273D+00 1.42008D-01 1.79124D-01 1.33901D+00 -1.76830D+01 -7.18278D+00 -1.60787D+01 64 1.96857D-01 5.71269D-01 -4.22443D-01 -4.28194D-01 -2.65991D-02 -2.39737D-01 8.45871D-02 -9.62567D-01 -1.16106D+00 -7.58866D-01 65 2.48760D+00 -6.50399D-01 -1.18381D+00 -8.29159D-02 -2.07182D-01 -1.82157D-01 -7.95597D-02 -8.21415D-01 -1.10012D-01 -1.20462D-01 66 1.10154D+00 -4.09079D-01 -7.56108D-02 2.00264D+00 1.19893D-01 -2.97736D-02 -2.83028D-01 -7.59770D-01 -2.50228D-01 1.61822D+00 67 -1.89063D+01 -4.89486D+00 -3.62003D+00 -1.53334D+00 -4.96501D-01 1.10325D+00 -5.93360D-01 6.62206D-02 1.84956D-01 9.34831D-02 68 -7.58793D+00 5.09468D+00 3.27367D+00 1.39977D+00 8.72294D-01 -6.35367D-01 3.89450D-01 1.53530D-01 -2.44342D-01 3.87267D-02 69 -1.51173D+01 -1.86774D+00 -1.01847D+00 8.02366D-01 -6.47465D-01 4.06660D-01 1.48126D+00 1.21150D-01 5.55338D-02 -2.82958D-01 70 -6.41406D-01 -4.83362D+00 5.45739D+00 -1.83303D+00 -6.65619D+01 3.68642D+01 -1.65268D+01 2.24091D+00 -1.07772D+00 3.73035D-01 71 -2.27968D-01 -3.25060D+00 3.13592D+00 -1.01209D+00 3.74326D+01 -4.50292D+01 1.17547D+01 7.28680D+00 -4.11106D+00 2.12944D+00 72 1.51009D+00 -1.59125D+00 1.31376D+00 7.76950D-01 -1.57154D+01 1.13855D+01 -1.54256D+01 -2.14937D-01 -7.89228D-02 1.13493D+00 73 6.63267D-02 -8.90689D+00 -9.71856D-01 8.87075D-01 2.39688D-02 -3.20810D+00 1.12233D-01 -4.49354D-01 1.16523D-01 -2.80521D-01 74 3.76157D-02 -9.64086D-01 -1.70489D+01 -4.92572D-03 -1.05513D+00 -2.66265D+00 1.39096D-02 -2.91902D-01 3.96000D-01 1.02496D-01 75 3.71916D-01 1.42765D+00 -4.92165D-02 -4.09061D+00 -1.26117D-01 -5.21131D-01 3.85740D-01 -2.18856D-01 1.14968D-01 5.00683D-01 76 1.84350D-01 2.48608D-01 -2.63376D+00 -2.97057D-01 1.81413D-01 6.78374D-01 1.00808D-01 2.94582D-02 -1.65139D-01 1.22473D-02 77 1.39771D-03 -2.36322D+00 -1.89438D+00 9.81624D-01 1.74348D-01 -1.39643D-01 7.53650D-02 -4.13025D-02 -2.46227D-02 -1.08280D-01 78 -7.35138D-02 -5.71966D-01 9.57106D-01 -7.25772D-02 -3.53010D-02 -5.33603D-01 6.06942D-03 -1.34023D-01 4.39271D-02 -8.54088D-03 79 -2.61658D-02 -3.32339D-01 5.67460D-02 2.37941D-01 1.30541D-02 -5.58800D-02 1.04861D-02 -7.13564D-03 1.25255D-03 -4.14958D-02 80 7.82461D-03 -2.54287D-01 3.56213D-01 8.07733D-02 2.37758D-02 -1.54063D-01 6.16598D-03 -2.80649D-02 -6.04053D-03 3.44327D-03 81 1.66792D-02 3.10873D-01 2.05155D-03 8.76822D-02 -3.19755D-02 7.20981D-02 -1.23830D-02 2.44247D-02 1.11881D-02 9.72281D-03 82 9.16616D-03 -2.56065D-01 8.87706D-02 2.11565D-01 -1.27739D-02 -5.45200D-02 -2.41667D-02 -1.78850D-03 1.09548D-02 -4.94797D-03 83 -5.70026D-03 4.02844D-01 2.77245D-01 -1.37404D-01 2.42935D-04 -4.83073D-02 5.90908D-04 -1.11475D-02 -1.27388D-02 2.08277D-02 84 -1.20296D-02 2.92307D-01 -7.39449D-02 8.65932D-02 2.53595D-02 1.24439D-02 1.56749D-02 -1.33462D-02 1.24700D-02 -2.78377D-02 85 9.52452D-02 1.24876D+00 1.86797D+00 -5.64395D-01 1.36456D-01 -4.04195D-01 1.94433D-01 -1.51339D-01 -1.82148D-02 1.08749D-01 86 -1.05752D-01 1.60957D+00 -2.91712D+00 -8.24043D-01 1.81645D-01 2.18923D-01 -5.56564D-02 1.69607D-02 -3.45194D-02 2.66653D-02 87 -5.56475D-03 -8.00577D-01 -7.57469D-01 -3.08565D-02 -2.35415D-02 1.08211D-03 -7.70320D-02 8.57501D-02 1.02595D-01 -3.13232D-02 88 6.76401D-03 2.48576D-01 9.06011D-03 4.54870D-02 -2.95169D-02 9.07853D-02 -1.09139D-02 2.75821D-02 -5.00417D-03 1.00546D-02 89 -1.92849D-02 -3.64860D-01 2.46001D-01 1.27316D-01 3.53142D-02 -1.25379D-01 3.32903D-02 -2.71401D-02 6.17396D-03 -3.16071D-02 90 7.42723D-04 3.12731D-02 2.13295D-02 2.77280D-01 -7.74171D-03 1.01714D-02 -8.04150D-03 2.53681D-02 -1.40612D-02 -7.68288D-03 91 -1.45270D-02 3.36947D-01 -3.84642D-02 1.22615D-02 1.06903D-02 1.82441D-02 1.15692D-02 -4.66184D-03 -4.33261D-03 5.06018D-03 92 -2.97319D-02 3.53524D-01 1.51572D-01 -1.34876D-01 3.78838D-03 2.26682D-04 1.94268D-02 -1.30447D-02 -1.67855D-03 8.08979D-03 93 -5.35130D-03 2.07791D-02 -1.78109D-02 2.79473D-01 2.06125D-02 3.16643D-02 -2.12283D-03 -6.38096D-03 -1.12498D-02 -1.29611D-02 94 -7.55476D-02 4.14247D-02 9.23170D-01 -8.32047D-02 -1.52976D-02 -1.80643D-01 -2.71486D-02 -1.93521D-03 3.78548D-02 1.09715D-02 95 1.87146D-01 1.42093D-01 -1.69268D-01 -2.42822D-02 5.51877D-02 1.48663D-01 1.59777D-02 4.82936D-03 -7.12458D-02 1.01995D-02 96 -6.65643D-02 -7.06599D-02 -4.13093D-01 -7.18095D-02 3.54033D-02 1.09772D-01 2.77363D-02 2.33758D-02 -3.23361D-02 3.59086D-03 97 -3.61668D-02 -2.08084D-01 -8.99768D-01 -5.27465D-02 -9.93690D-02 1.28088D-01 -1.21612D-01 8.24845D-02 1.48125D-02 -1.41358D-02 98 -9.25572D-03 -1.41220D-01 9.28712D-02 4.38916D-02 -8.04769D-02 -1.05083D-01 -1.58417D-01 5.50566D-02 5.31357D-02 -5.39851D-02 99 3.13632D-02 2.55865D-02 4.14053D-01 -8.50123D-02 -1.12055D-01 -6.02440D-02 -5.93019D-02 2.13999D-02 -5.85367D-02 2.01435D-02 61 62 63 64 65 66 67 68 69 70 ----- ----- ----- ----- ----- 61 2.94792D+02 62 1.08194D+02 1.07021D+02 63 6.82770D+01 2.67843D+01 4.45585D+01 64 -7.86209D-01 1.12026D+00 -3.15978D-01 2.36079D+02 65 -5.43062D-01 4.02619D-01 -1.54893D-01 -1.31063D+02 1.57176D+02 66 -2.15310D-01 3.34680D-01 2.32263D-01 6.69198D+01 -4.24449D+01 4.43286D+01 67 1.69762D-02 -2.69523D-02 1.70129D-01 6.09001D-01 -2.03308D-01 1.24708D+00 2.96714D+02 68 -2.47761D-02 6.00145D-02 -5.76482D-02 3.14079D-01 1.14341D+00 -2.23657D-01 1.07471D+02 1.07101D+02 69 2.09026D-01 -1.51765D-02 -6.70472D-01 1.46367D+00 -2.69478D-01 -3.97916D+00 7.02819D+01 2.63944D+01 4.28629D+01 70 5.09510D-01 3.93235D-01 1.26831D+00 1.26842D-02 5.34815D-02 1.98391D-01 -7.21688D-01 9.11775D-01 -3.54684D-01 2.38982D+02 71 -2.60011D-01 1.13181D+00 -1.29635D-01 5.29365D-02 6.66254D-02 1.45818D-02 -6.44741D-01 4.96637D-01 -2.06374D-01 -1.38118D+02 72 1.40162D+00 -1.79985D-01 -4.24963D+00 2.52679D-01 -3.89095D-02 -7.65390D-01 -2.48512D-01 2.50386D-01 2.23257D-01 6.20995D+01 73 3.26266D-02 -3.87596D-01 -1.42910D-02 6.91211D-02 3.56039D-01 -1.60748D-02 3.73696D-01 -3.39013D-01 5.55943D-01 5.01573D-01 74 1.80299D-02 -2.69533D-01 -4.70206D-02 -2.75601D-03 -4.15470D-01 5.05394D-02 -3.33891D-01 4.49390D-01 9.27368D-02 2.77751D-01 75 -1.15985D-02 -5.07268D-02 -1.25149D-02 -2.19849D-02 6.18096D-02 1.55529D-02 4.12391D-01 -1.13026D-01 -1.17943D+00 3.86003D-01 76 3.41355D-02 1.26703D-01 -2.51407D-02 -4.15796D-02 2.19326D-01 -5.41201D-02 -1.56297D-01 4.58772D-01 -8.93039D-01 -2.08696D-01 77 1.10068D-02 -5.78585D-02 1.67273D-03 -9.61518D-03 5.14456D-02 -1.28291D-02 2.73801D-01 -3.80490D-01 3.90274D-01 -5.34734D-02 78 -1.64943D-02 -1.25672D-01 3.90334D-03 2.59557D-02 -1.27276D-01 2.40174D-02 1.09834D-02 6.94582D-02 3.84131D-01 1.07403D-01 79 1.08423D-03 -2.26533D-02 3.84486D-03 1.19963D-03 -5.14178D-04 -4.11201D-03 2.04929D-02 -1.26718D-02 6.63194D-02 2.45210D-04 80 6.01534D-03 -3.32928D-02 -6.81149D-04 1.51728D-03 -2.33240D-02 -4.00957D-03 -1.19729D-03 -2.11663D-02 4.24837D-02 1.04314D-02 81 -2.82685D-02 4.97033D-04 -4.47730D-03 -4.69463D-03 1.13687D-02 -4.81972D-03 -6.84462D-02 1.05863D-02 6.51766D-04 -1.74430D-02 82 1.28228D-02 1.21730D-02 -3.24942D-03 1.15242D-02 -4.34677D-03 1.78970D-03 -9.49125D-03 5.92053D-04 6.54228D-02 8.85616D-03 83 7.91672D-03 -1.39608D-02 6.49298D-03 -2.89858D-04 -5.84275D-02 4.78467D-03 -1.07407D-02 -5.71030D-04 1.23513D-02 -1.66499D-02 84 2.02212D-02 2.00219D-02 4.51862D-05 -5.63173D-03 -3.35619D-02 6.59380D-05 -1.90817D-02 1.56756D-02 -1.65166D-02 -7.60950D-02 85 -1.70418D-02 -1.61578D-01 -3.35495D-02 4.53336D-02 -1.88938D-01 -1.57568D-02 -1.38015D-01 1.42950D-01 -1.43818D-01 -3.35519D-01 86 -1.54706D-02 6.10978D-02 1.07554D-02 -6.11615D-02 2.18028D-02 -1.37613D-03 1.04867D-01 -2.45044D-02 -1.19014D-01 -2.90085D-01 87 8.55990D-03 9.74004D-02 1.24485D-02 -2.80242D-02 1.70180D-01 -1.36233D-03 8.14289D-02 -1.30671D-01 6.90555D-02 -1.57485D-03 88 1.48948D-02 3.09688D-02 -7.56203D-04 -4.07124D-03 2.98636D-02 -2.51744D-03 -1.68465D-02 2.52686D-03 -7.32859D-03 3.27311D-02 89 9.12646D-04 -3.43484D-02 -6.98443D-04 -1.84850D-04 -1.44193D-02 1.10783D-04 -4.72578D-03 -2.20572D-03 4.39490D-02 -3.58630D-03 90 2.49043D-02 3.85011D-02 2.32271D-03 1.17727D-02 -4.77344D-03 8.71180D-03 -1.33331D-02 1.67148D-02 3.01346D-02 -5.65818D-03 91 -8.59824D-03 -1.65478D-02 1.41206D-03 -9.46934D-03 -3.83935D-02 1.65693D-04 2.49866D-02 -1.21597D-02 1.65988D-02 1.37282D-02 92 9.40779D-03 -1.63885D-02 1.31157D-03 3.86449D-04 -3.40840D-02 5.76212D-03 -4.97788D-04 1.22304D-02 -2.85667D-02 1.36334D-03 93 -1.65596D-02 -1.02691D-02 8.70285D-03 -4.34236D-03 2.41996D-03 -1.56246D-03 -1.41087D-02 -1.45582D-02 7.29261D-03 -1.78998D-03 94 -5.57746D-03 -3.68285D-02 1.56071D-02 1.13113D-02 -9.31589D-02 2.40412D-02 6.22518D-02 -2.71186D-01 3.68045D-01 1.20329D-01 95 2.69365D-03 2.81936D-02 -1.02148D-03 1.14237D-03 2.68077D-02 1.14686D-02 -4.35520D-01 -2.46943D-01 -2.55200D-01 -5.50851D-02 96 1.12130D-02 1.95992D-02 -1.13098D-02 -1.31419D-02 4.27549D-02 -3.05842D-02 2.58114D-01 2.37383D-01 -1.10953D-01 -2.88246D-02 97 1.00420D-03 8.38308D-02 1.04313D-02 -1.62901D-02 6.40489D-02 1.37706D-02 9.29058D-02 -1.04043D-01 9.31809D-02 2.04753D-01 98 -6.48042D-03 1.35758D-02 -2.10309D-02 1.77072D-02 -1.68030D-03 2.58491D-03 3.09403D-03 -3.66846D-02 2.84870D-02 3.38275D-01 99 -4.92925D-03 -3.06248D-02 -2.62067D-02 1.86271D-02 -3.46412D-02 -8.71888D-03 -2.01763D-02 4.94318D-02 -6.23894D-02 1.88585D-01 71 72 73 74 75 76 77 78 79 80 ----- ----- ----- ----- ----- 71 1.64709D+02 72 -4.20073D+01 4.32173D+01 73 3.13939D-01 4.86549D-01 3.25450D+01 74 2.92400D-01 -2.36527D-01 2.09579D+00 5.06902D+01 75 -1.47257D-02 -1.14219D+00 -1.16000D+01 9.88610D-01 1.20173D+01 76 -1.20065D-01 -1.16280D-01 -8.68118D+00 -2.01512D+00 1.73632D+00 6.06850D+01 77 3.60564D-02 1.45686D-01 -2.03373D+00 -1.36914D+01 6.32382D-01 -1.59661D+01 4.84001D+01 78 1.12925D-01 6.28884D-02 2.09214D+00 9.17984D-01 -5.31507D+00 -2.37662D+01 9.83001D+00 2.93837D+01 79 -8.52478D-04 6.07261D-02 4.22787D-01 -2.05042D+00 3.22591D-01 -7.08309D+00 -6.86647D-01 2.86354D-01 6.03716D+01 80 2.03215D-03 -2.61149D-02 -1.21826D+00 -3.87014D+00 3.92623D-01 -1.47894D+00 -1.49157D+01 4.43202D-01 9.29405D+00 4.71986D+01 81 -1.54783D-02 -1.12412D-02 3.06538D-01 7.82608D-01 1.04276D+00 2.68826D-01 -6.38603D-02 -6.64742D+00 -2.60785D+01 -3.01832D+00 82 -5.97378D-03 4.76587D-02 9.18808D-01 9.10716D-01 2.16455D-01 -1.79225D+00 2.04078D+00 1.27371D+00 -3.52537D+01 3.34868D+00 83 -2.90848D-02 -5.55672D-02 6.94425D-02 -4.39517D+00 -3.41976D-01 2.50372D+00 -1.12701D+00 -1.36233D+00 3.04572D+00 -9.95540D+00 84 2.31987D-03 -3.50299D-03 1.25017D-01 -7.27670D-01 1.06449D+00 1.24095D+00 -1.15785D+00 -3.26729D-01 1.63176D+01 -2.04275D+00 85 -4.60365D-01 -9.13486D-01 -7.94740D+00 6.30686D-01 1.49863D+00 -5.51315D+00 -7.71362D-01 2.20293D+00 -2.78776D+00 -2.07164D+00 86 -2.06050D-01 -1.56792D-01 6.71851D-01 -1.43242D+01 -8.26604D-01 3.39840D+00 5.34195D+00 -1.57149D+00 -1.59220D+00 -1.01036D-01 87 -5.68090D-02 3.80272D-01 1.78039D+00 -1.18402D+00 -5.26039D+00 2.44319D+00 8.78578D-01 -2.70706D+00 1.61183D+00 1.02468D+00 88 -3.66112D-03 2.55621D-02 1.31680D-01 7.29861D-01 -1.15629D-01 2.03012D+00 1.69512D+00 -7.86665D-01 -5.07291D+01 -3.88922D+01 89 -3.40443D-03 2.38466D-02 5.94518D-02 -1.40419D+00 -6.09516D-02 -6.00972D+00 -2.49956D+00 3.03106D+00 -3.86377D+01 -5.83158D+01 90 5.86567D-03 9.16628D-03 -1.32398D-01 -4.58709D-01 -6.52348D-02 -1.11511D+00 -1.06120D+00 9.23974D-01 1.90408D+01 1.80015D+01 91 6.91972D-03 -5.77900D-03 -1.35918D-01 -1.03150D+00 -7.78291D-02 -5.22954D-01 -1.05836D+00 2.10545D+00 -7.72931D-01 6.81391D+00 92 -1.48264D-02 -4.83542D-02 -3.59749D-01 -1.12480D+00 1.08140D-01 -6.60635D-01 -3.55388D-01 1.45703D-01 -7.50339D-01 1.93745D+00 93 -8.42122D-04 3.30975D-02 -4.57171D-03 4.93620D-01 -8.30697D-02 2.06823D+00 3.72770D-01 2.54749D+00 1.55169D+00 -3.56348D+00 94 7.79699D-02 8.05184D-02 -5.16060D+00 4.77122D-01 3.38226D+00 -3.37529D+01 1.57795D+01 1.57942D+01 -7.64542D-01 1.94917D+00 95 -4.52001D-02 -5.53039D-02 -3.54479D-01 2.38143D+00 2.07644D-01 1.50413D+01 -1.62955D+01 -8.41173D+00 3.24029D+00 -1.05763D+00 96 -4.40396D-02 -6.01744D-02 3.23701D+00 -2.25203D-01 -5.81242D-01 1.58306D+01 -8.78279D+00 -1.36841D+01 1.33779D+00 -1.17001D+00 97 1.55306D-01 3.97281D-01 -4.73706D+00 1.29339D+00 3.23999D+00 1.09160D+00 1.29357D+00 -2.28181D-01 3.62303D-01 -4.10004D-01 98 -3.86390D-01 1.53539D-01 2.12540D+00 1.96883D+00 -1.05290D+00 -3.71355D-01 -1.10562D+00 1.11578D-01 -1.53597D-01 -5.05331D-01 99 -2.78735D-01 -1.11725D-01 3.18770D+00 -5.93050D-01 -5.94767D-01 -2.89209D-01 -7.94728D-01 7.16810D-01 -1.79073D-01 2.16716D-01 81 82 83 84 85 86 87 88 89 90 ----- ----- ----- ----- ----- 81 2.31140D+01 82 1.63329D+01 5.53219D+01 83 -1.88007D+00 -1.17820D+01 5.24667D+01 84 -1.29691D+01 -2.45110D+01 8.38556D+00 2.28901D+01 85 1.53039D+00 -7.00121D+00 -3.89467D-01 2.74086D-01 6.69330D+01 86 8.24989D-01 -1.20428D+00 -1.49719D+01 1.95496D-01 1.10187D+01 4.16053D+01 87 -3.77607D-01 1.80067D-01 -3.25392D-01 -6.63653D+00 -2.59552D+01 -4.44945D+00 2.99314D+01 88 1.90333D+01 -1.98567D+00 -5.84010D+00 1.98609D+00 -1.13063D-01 1.03808D+00 1.99707D+00 1.76070D+02 89 1.78870D+01 1.73118D+00 3.20699D+00 -8.52616D-01 6.45406D-01 -7.68765D-01 -5.59691D-01 1.44665D+02 2.02513D+02 90 -1.98114D+01 2.32420D+00 3.09026D+00 1.31039D+00 1.91690D+00 -7.78086D-01 2.57171D+00 -7.25667D+01 -6.69752D+01 5.84553D+01 91 1.99308D+00 -3.35609D+01 3.32606D+01 1.36834D+01 2.75605D+00 -2.97749D+00 -1.40799D+00 -3.85261D-01 -5.35705D-01 -2.71568D+00 92 3.59894D-01 3.30117D+01 -7.63490D+01 -2.06771D+01 4.72210D+00 -3.25855D+00 -2.69484D+00 6.49339D-01 1.33997D-01 -3.94219D-02 93 1.37848D+00 1.36700D+01 -2.07934D+01 -1.89802D+01 -9.60346D-01 1.38117D+00 9.75788D-01 -2.65529D+00 5.65987D-01 -4.11446D+00 94 1.25064D+00 4.33560D-01 1.85684D-01 -1.84373D-01 7.69429D-01 -1.74796D+00 -2.22358D-01 -4.92371D-02 6.46401D-01 -1.02959D-01 95 -1.80092D+00 -7.72885D-02 -5.89749D-01 3.98635D-03 -6.51915D-02 -7.62301D-01 -3.50860D-02 -3.67784D-01 6.20899D-01 2.30976D-01 96 7.35884D-01 -2.21245D-01 -1.48214D-01 1.48800D-01 -9.20677D-02 8.64559D-01 7.03664D-01 -1.48093D-01 -2.88088D-01 -2.34975D-01 97 -1.75394D-01 -1.93083D+00 -1.70557D+00 1.69335D+00 -3.96362D+01 -9.83234D+00 1.78280D+01 -4.29183D-01 4.09207D-02 -8.91364D-02 98 5.40861D-02 -2.98313D+00 1.77959D-01 1.49608D+00 -9.08959D+00 -1.00940D+01 4.54776D+00 -4.92369D-01 3.12505D-01 3.11302D-01 99 1.44583D-01 1.66213D+00 8.59340D-01 6.63527D-01 1.79168D+01 4.90567D+00 -1.41979D+01 -1.43109D-01 2.95890D-02 -5.89469D-01 91 92 93 94 95 96 97 98 99 ----- ----- ----- ----- ----- 91 1.11903D+02 92 -1.24085D+02 2.69915D+02 93 -5.25049D+01 7.77341D+01 5.52984D+01 94 -2.92186D-01 1.08152D-01 -1.53082D-01 3.42870D+01 95 6.22045D-01 1.81241D-01 -3.01216D-01 -1.53504D+01 1.36952D+01 96 -1.65032D-01 -5.13823D-03 -5.81033D-01 -1.77147D+01 8.51107D+00 1.15986D+01 97 -8.48889D-02 -4.89359D-01 -1.40298D-01 -5.59338D-01 -1.09015D-01 1.97454D-01 3.99401D+01 98 5.31555D-01 6.47196D-01 -2.25487D-01 2.93097D-01 2.23559D-01 -1.42634D-01 8.67136D+00 7.70190D+00 99 -8.80101D-02 2.99296D-01 -2.36760D-01 2.26409D-01 8.97960D-02 -2.38413D-01 -1.96923D+01 -4.18875D+00 1.21144D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -22.36 -15.79 -11.26 -4.71 6.72 8.97 1 -0.00804 0.07288 -0.06465 0.01161 -0.00438 -0.02586 2 0.00789 0.02892 0.04592 0.00494 0.01482 0.02383 3 0.00641 -0.01524 -0.03769 -0.00808 0.10347 0.01908 4 -0.00951 0.07256 -0.06342 0.01378 0.00023 -0.03047 5 -0.00149 0.03666 0.03453 0.01131 0.01669 0.02339 6 0.00690 -0.00221 -0.06310 -0.01836 0.06636 0.05779 7 -0.00214 0.06577 -0.05428 0.01020 0.00214 -0.03183 8 -0.00751 0.04166 0.02731 0.01543 0.01789 0.02305 9 0.00545 0.00513 -0.06782 -0.03057 0.03653 0.07382 10 0.00674 0.05924 -0.04634 0.00439 -0.00074 -0.02843 11 -0.00384 0.03848 0.03179 0.01282 0.01709 0.02323 12 0.00340 -0.00109 -0.04610 -0.03211 0.04516 0.04974 13 0.00836 0.05951 -0.04746 0.00214 -0.00545 -0.02371 14 0.00558 0.03072 0.04321 0.00646 0.01524 0.02360 15 0.00281 -0.01397 -0.02060 -0.02180 0.08230 0.01059 16 0.00083 0.06639 -0.05680 0.00582 -0.00725 -0.02246 17 0.01151 0.02590 0.05038 0.00244 0.01408 0.02397 18 0.00443 -0.02130 -0.01630 -0.00964 0.11191 -0.00489 19 -0.01654 0.07778 -0.06980 0.01832 0.00238 -0.03296 20 -0.00406 0.03882 0.03137 0.01309 0.01722 0.02330 21 0.00840 0.00225 -0.07954 -0.01673 0.06092 0.07543 22 -0.00330 0.06554 -0.05332 0.01191 0.00572 -0.03539 23 -0.01470 0.04768 0.01867 0.02048 0.01944 0.02256 24 0.00577 0.01536 -0.08773 -0.03841 0.00806 0.10348 25 0.00200 0.06661 -0.05772 0.00412 -0.01083 -0.01892 26 0.01867 0.01993 0.05899 -0.00251 0.01259 0.02435 27 0.00396 -0.03113 0.00301 -0.00172 0.14046 -0.03483 28 -0.01399 0.07832 -0.07190 0.01452 -0.00571 -0.02494 29 0.01233 0.02523 0.05125 0.00194 0.01397 0.02408 30 0.00754 -0.02049 -0.03509 0.00128 0.12587 0.00778 31 0.01561 0.05171 -0.03623 -0.00018 0.00008 -0.02861 32 -0.00765 0.04154 0.02721 0.01531 0.01774 0.02301 33 0.00113 0.00342 -0.04357 -0.04246 0.02351 0.05521 34 0.02209 0.04777 -0.03192 -0.00498 -0.00417 -0.02396 35 -0.00067 0.03575 0.03579 0.01054 0.01637 0.02321 36 -0.00115 -0.00578 -0.01785 -0.03796 0.04746 0.02004 37 0.01792 0.05228 -0.03843 -0.00371 -0.00749 -0.02106 38 0.00732 0.02918 0.04545 0.00523 0.01491 0.02366 39 0.00001 -0.01650 -0.00368 -0.02575 0.08263 -0.00687 40 0.01717 0.04985 -0.03350 -0.00051 0.00179 -0.02999 41 -0.01439 0.04686 0.01956 0.01945 0.01865 0.02251 42 -0.00031 0.01396 -0.05908 -0.05093 -0.00483 0.07776 43 0.03309 0.03895 -0.02075 -0.01090 -0.00432 -0.02161 44 -0.00222 0.03692 0.03411 0.01140 0.01647 0.02290 45 -0.00609 -0.00241 -0.00858 -0.04577 0.03427 0.01346 46 0.03713 0.03399 -0.01228 -0.00998 0.00428 -0.03133 47 -0.01063 0.04425 0.02182 0.01764 0.01818 0.02297 48 -0.00647 0.00346 -0.01911 -0.06090 -0.00239 0.05115 49 0.04851 0.02462 -0.00118 -0.01569 0.00446 -0.02759 50 -0.01206 0.04534 0.02047 0.01829 0.01813 0.02251 51 -0.01432 0.00835 -0.01062 -0.06766 -0.01468 0.04261 52 0.05623 0.02008 0.00148 -0.02263 -0.00436 -0.01377 53 -0.00517 0.03902 0.03163 0.01266 0.01635 0.02206 54 -0.02218 0.00733 0.00872 -0.05921 0.00981 -0.00399 55 0.05185 0.02511 -0.00705 -0.02364 -0.01311 -0.00430 56 0.00335 0.03168 0.04397 0.00639 0.01470 0.02201 57 -0.02027 0.00093 0.02011 -0.04413 0.04701 -0.04116 58 0.04039 0.03443 -0.01792 -0.01771 -0.01291 -0.00838 59 0.00473 0.03061 0.04511 0.00579 0.01477 0.02251 60 -0.01214 -0.00403 0.01148 -0.03765 0.05893 -0.03251 61 0.03716 0.03829 -0.02447 -0.01836 -0.01953 -0.00117 62 0.01113 0.02483 0.05467 0.00095 0.01353 0.02272 63 -0.01119 -0.00865 0.01986 -0.02613 0.08735 -0.06150 64 0.03137 0.03738 -0.01400 -0.00445 0.01159 -0.04285 65 -0.01615 0.04925 0.01295 0.02225 0.01969 0.02337 66 -0.00101 0.00417 -0.03388 -0.06785 -0.02199 0.08820 67 0.05147 0.02080 0.00526 -0.01479 0.01121 -0.03508 68 -0.01839 0.05123 0.01089 0.02310 0.01948 0.02227 69 -0.01483 0.01297 -0.01905 -0.07955 -0.04324 0.07202 70 0.05764 0.02169 -0.00501 -0.02889 -0.01975 0.00598 71 0.00893 0.02684 0.05257 0.00203 0.01348 0.02157 72 -0.02569 -0.00001 0.03541 -0.03760 0.06628 -0.07703 73 0.06925 0.00996 0.01312 -0.02845 -0.00424 -0.00896 74 -0.00681 0.04018 0.03029 0.01327 0.01621 0.02142 75 -0.03312 0.01327 0.01651 -0.06636 -0.00344 -0.01389 76 0.07532 0.00701 0.01327 -0.03654 -0.01948 0.01460 77 -0.02149 0.05011 0.02457 0.01572 0.01246 0.01164 78 -0.03926 0.01993 0.00954 -0.07993 -0.03941 0.02186 79 0.08845 -0.00399 0.02762 -0.04065 -0.01308 0.01105 80 -0.01728 0.04738 0.02539 0.01547 0.01385 0.01495 81 -0.05196 0.02491 0.02168 -0.08339 -0.04098 -0.00577 82 0.08978 -0.00712 0.03508 -0.03530 0.00451 -0.01285 83 -0.00142 0.03664 0.03115 0.01309 0.01805 0.02594 84 -0.05313 0.02149 0.03444 -0.07269 -0.00863 -0.05363 85 0.07764 0.00149 0.02618 -0.02726 0.01101 -0.02690 86 0.00598 0.03149 0.03457 0.01160 0.01973 0.03073 87 -0.04124 0.01383 0.03166 -0.06133 0.01678 -0.06140 88 0.09524 -0.00809 0.03064 -0.04699 -0.02223 0.02657 89 -0.02654 0.05366 0.02163 0.01710 0.01161 0.00878 90 -0.05876 0.03057 0.01957 -0.09319 -0.06551 0.01313 91 0.09804 -0.01456 0.04572 -0.03609 0.01363 -0.02233 92 0.00588 0.03184 0.03339 0.01224 0.02018 0.03115 93 -0.06100 0.02329 0.04525 -0.07154 0.00003 -0.08416 94 0.07073 0.01228 0.00367 -0.03951 -0.03470 0.03383 95 -0.03465 0.05887 0.02001 0.01763 0.00885 0.00257 96 -0.03502 0.02119 -0.00368 -0.08718 -0.06380 0.06564 97 0.07538 0.00138 0.02944 -0.02095 0.02631 -0.04926 98 0.01983 0.02189 0.03985 0.00946 0.02333 0.04069 99 -0.03903 0.00907 0.04047 -0.05010 0.04813 -0.10009 7 8 9 10 11 12 Frequency 20.14 29.74 51.19 58.87 80.56 112.32 1 0.01485 0.03096 0.01821 -0.06471 0.00486 0.03974 2 -0.00682 -0.00585 -0.00427 0.02994 0.00133 -0.02126 3 0.04419 -0.09091 0.01932 -0.01580 -0.06787 -0.01648 4 0.02806 0.03094 0.02153 -0.06872 0.00497 0.04434 5 -0.00168 0.00177 0.00743 -0.00625 0.00014 0.00970 6 -0.06268 -0.08072 0.00617 -0.02867 -0.07063 -0.01534 7 0.02957 0.01963 0.01364 -0.04029 -0.00091 0.01501 8 0.00182 0.00684 0.01503 -0.03030 -0.00051 0.03120 9 -0.11424 -0.03449 -0.00699 -0.02036 -0.01052 0.00444 10 0.01750 0.00836 0.00217 -0.00694 -0.00605 -0.01959 11 -0.00027 0.00388 0.01011 -0.01475 0.00031 0.01645 12 -0.05558 0.00002 -0.00668 0.00030 0.04533 0.01883 13 0.00418 0.00824 -0.00097 -0.00254 -0.00610 -0.02398 14 -0.00525 -0.00355 -0.00122 0.01967 0.00143 -0.01046 15 0.04919 -0.00940 0.00366 0.01146 0.04759 0.01761 16 0.00285 0.01963 0.00702 -0.03194 -0.00112 0.00536 17 -0.00872 -0.00864 -0.00896 0.04429 0.00214 -0.03370 18 0.10131 -0.05508 0.01813 0.00469 -0.00538 0.00215 19 0.03714 0.03991 0.03010 -0.09372 0.01004 0.06970 20 -0.00030 0.00374 0.01070 -0.01638 -0.00040 0.01847 21 -0.10518 -0.10996 0.00703 -0.04540 -0.12226 -0.03104 22 0.03979 0.01976 0.01618 -0.04388 -0.00043 0.01964 23 0.00630 0.01284 0.02479 -0.06078 -0.00180 0.06020 24 -0.19553 -0.02750 -0.01588 -0.03073 -0.01627 0.00384 25 -0.00733 0.01968 0.00439 -0.02827 -0.00071 0.00117 26 -0.01286 -0.01468 -0.01848 0.07466 0.00330 -0.06277 27 0.18329 -0.06350 0.02822 0.01369 -0.00728 -0.00065 28 0.01394 0.04001 0.02434 -0.08668 0.00985 0.06169 29 -0.00931 -0.00967 -0.00986 0.04731 0.00168 -0.03664 30 0.08213 -0.12788 0.03046 -0.02264 -0.11748 -0.03309 31 0.01537 -0.00344 -0.00736 0.02374 -0.00859 -0.04420 32 0.00191 0.00687 0.01434 -0.02686 0.00014 0.02394 33 -0.07795 0.04201 -0.01318 0.00936 0.07767 0.02172 34 0.00096 -0.00943 -0.01550 0.04377 -0.00823 -0.05746 35 -0.00210 0.00160 0.00560 -0.00284 0.00089 0.00635 36 0.00637 0.05228 -0.01016 0.02029 0.07890 0.01400 37 -0.00588 -0.00304 -0.01205 0.02956 -0.00800 -0.04921 38 -0.00579 -0.00463 -0.00274 0.02458 0.00168 -0.01228 39 0.08398 0.02470 -0.00017 0.02388 0.07387 0.01718 40 0.02045 -0.00563 -0.00696 0.02957 -0.00752 -0.04711 41 0.00750 0.01340 0.02336 -0.04857 -0.00006 0.03967 42 -0.16879 0.05336 -0.04566 -0.00266 0.06323 0.00962 43 -0.00234 -0.01743 -0.01985 0.05896 -0.00423 -0.04610 44 -0.00178 0.00251 0.00622 -0.00478 0.00067 0.00471 45 0.00684 0.07138 -0.01158 0.01795 0.04013 -0.00667 46 -0.00704 -0.01979 -0.04557 0.04756 0.00111 -0.02956 47 -0.00131 0.00438 0.00470 0.00239 0.00890 -0.02050 48 0.02401 0.07691 0.09277 0.04947 0.00486 -0.02209 49 -0.00690 -0.01876 -0.04256 0.03813 0.00488 0.00867 50 -0.00136 0.00421 0.00387 0.00562 0.00845 -0.02542 51 0.02268 0.06489 0.09140 0.04721 -0.04990 -0.03213 52 -0.00205 -0.01529 -0.01186 0.04082 0.00292 0.02535 53 -0.00203 0.00175 0.00130 -0.00457 -0.00058 -0.00298 54 0.00408 0.04821 -0.01029 0.01349 -0.06782 -0.02507 55 0.00184 -0.01665 0.01414 0.05539 0.00162 0.01273 56 -0.00288 0.00049 0.00420 -0.01426 -0.00933 0.02251 57 -0.01048 0.05596 -0.11160 -0.02375 -0.04582 -0.02623 58 0.00152 -0.01768 0.00848 0.06381 -0.00204 -0.02481 59 -0.00296 0.00068 0.00413 -0.01320 -0.00846 0.02666 60 -0.00836 0.06696 -0.11368 -0.02129 0.00864 -0.01728 61 0.00433 -0.01655 0.02847 0.07465 -0.00345 -0.03679 62 -0.00322 -0.00092 0.00351 -0.02171 -0.01552 0.05051 63 -0.01927 0.06531 -0.19196 -0.04755 0.02727 -0.01470 64 -0.01463 -0.02125 -0.07623 0.04160 0.00171 -0.04323 65 -0.00214 0.00588 0.00287 0.00635 0.01655 -0.03786 66 0.04611 0.08484 0.18447 0.07836 0.02068 -0.01986 67 -0.01104 -0.01913 -0.06479 0.02728 0.00751 0.02021 68 -0.00102 0.00588 0.00730 0.01555 0.01524 -0.04743 69 0.03769 0.06366 0.17532 0.07411 -0.07126 -0.03880 70 0.00520 -0.01513 0.03918 0.05927 0.00193 0.02756 71 -0.00384 -0.00064 0.00755 -0.02086 -0.01655 0.04093 72 -0.02381 0.04740 -0.19139 -0.05405 -0.06476 -0.02882 73 -0.00088 -0.00570 -0.00400 0.01412 -0.00924 0.03397 74 -0.00216 0.00025 0.00006 -0.00149 0.00090 -0.00407 75 0.00081 0.01255 -0.00657 0.01477 -0.07150 -0.00824 76 0.01662 -0.01086 -0.01074 -0.01921 0.00388 0.02483 77 -0.00595 -0.02377 -0.00824 0.02796 0.02026 0.02158 78 0.03134 -0.02887 -0.02719 -0.01384 -0.01852 0.00580 79 0.01163 -0.00300 0.01246 -0.07752 0.02363 -0.04514 80 -0.00455 -0.01513 -0.00779 0.02337 0.01058 0.01885 81 0.01444 -0.07934 0.00305 -0.04995 0.07720 -0.05503 82 -0.00757 0.00491 0.03155 -0.07739 0.02098 -0.04869 83 0.00028 0.01167 -0.00338 -0.00787 -0.01293 -0.00909 84 -0.02318 -0.07050 0.03919 -0.04209 0.07764 -0.05519 85 -0.01657 0.00274 0.02142 -0.01911 -0.00071 0.01891 86 0.00242 0.02258 -0.00060 -0.02569 -0.01991 -0.02652 87 -0.03390 -0.01356 0.03459 -0.00031 -0.01799 0.00583 88 0.02286 -0.00442 0.01107 -0.11140 0.03608 -0.07531 89 -0.00735 -0.02965 -0.01009 0.04368 0.02225 0.03710 90 0.03191 -0.11551 -0.00528 -0.07568 0.13028 -0.07763 91 -0.01661 0.01198 0.05230 -0.11035 0.03050 -0.08251 92 0.00251 0.02503 -0.00140 -0.02021 -0.02610 -0.02022 93 -0.04436 -0.09762 0.06734 -0.05996 0.13115 -0.07814 94 0.03275 -0.02079 -0.03366 -0.00468 0.00072 0.07380 95 -0.00932 -0.04706 -0.01656 0.05173 0.04240 0.04574 96 0.06398 -0.02467 -0.06095 -0.00971 -0.04575 0.07202 97 -0.03416 0.00689 0.03475 -0.00302 -0.00918 0.06164 98 0.00751 0.04592 -0.00191 -0.05578 -0.04141 -0.06022 99 -0.06566 0.00560 0.05959 0.01679 -0.04487 0.07248 13 14 15 16 17 18 Frequency 152.19 174.37 185.43 256.91 277.82 290.14 1 0.02053 -0.01712 0.00884 -0.00940 -0.01147 0.00014 2 -0.01363 0.00926 0.06974 0.00063 0.01030 0.00083 3 0.02871 0.04272 -0.00197 0.09090 -0.04204 0.00033 4 0.02343 -0.01925 0.00843 0.00920 -0.01276 0.00016 5 0.00905 -0.00056 0.07016 0.00079 -0.00535 0.00090 6 0.03409 0.04845 0.00029 -0.06852 -0.05385 0.00033 7 0.00666 -0.00146 0.01028 0.01053 -0.00368 0.00022 8 0.02523 -0.00843 0.06731 0.00137 -0.01913 0.00087 9 -0.00431 -0.01793 0.00370 -0.08735 0.04637 -0.00037 10 -0.01541 0.01623 0.00650 -0.00365 0.01654 -0.00001 11 0.01292 -0.00292 0.06063 0.00084 -0.00555 0.00062 12 -0.03701 -0.06514 0.00331 0.02153 0.08389 -0.00052 13 -0.01834 0.01717 0.00558 0.00460 0.01883 -0.00005 14 -0.00488 0.00385 0.06047 0.00011 -0.00095 0.00058 15 -0.03853 -0.06415 0.00257 -0.04882 0.07233 -0.00048 16 0.00011 0.00269 0.00465 -0.00797 0.00127 -0.00003 17 -0.02334 0.01305 0.06707 0.00004 0.01853 0.00069 18 -0.01332 -0.02654 -0.00042 0.06595 0.05791 -0.00040 19 0.03692 -0.03411 0.00625 0.01857 -0.01724 0.00006 20 0.01581 -0.00333 0.06938 0.00071 -0.01097 0.00089 21 0.06976 0.10776 -0.00112 -0.14361 -0.13611 0.00083 22 0.00942 -0.00459 0.01045 0.01900 -0.00648 0.00025 23 0.04890 -0.01966 0.06972 0.00213 -0.04477 0.00108 24 0.00360 -0.00662 0.00475 -0.15824 0.03593 -0.00038 25 -0.00373 0.00384 0.00518 -0.01554 0.00553 -0.00004 26 -0.04703 0.02471 0.06868 -0.00095 0.04483 0.00066 27 -0.01225 -0.02092 -0.00213 0.12967 0.05723 -0.00042 28 0.03200 -0.03013 0.01191 -0.02010 -0.01542 0.00022 29 -0.02504 0.01463 0.06778 0.00053 0.01939 0.00071 30 0.06002 0.09740 -0.00486 0.18951 -0.11333 0.00086 31 -0.03164 0.01870 0.00688 -0.01758 0.02853 -0.00010 32 0.01624 -0.00328 0.05550 0.00081 -0.00041 0.00045 33 -0.03263 -0.04070 0.00153 0.13861 -0.01781 0.00018 34 -0.04071 0.01496 0.00601 -0.00016 0.02771 -0.00013 35 0.00558 -0.00003 0.04444 0.00038 -0.00210 0.00017 36 -0.01221 0.00672 -0.00072 -0.00313 -0.08889 0.00064 37 -0.03521 0.01832 0.00377 0.01476 0.02925 -0.00017 38 -0.00474 0.00278 0.05497 -0.00053 -0.00713 0.00045 39 -0.02828 -0.02883 0.00088 -0.13063 -0.04033 0.00028 40 -0.03543 0.01582 0.00626 -0.02238 0.03226 -0.00021 41 0.02694 -0.00258 0.05833 0.00006 -0.00226 0.00063 42 -0.01580 0.00213 -0.00544 0.21120 -0.06388 0.00125 43 -0.02685 -0.00914 0.00512 0.00001 -0.01502 0.00012 44 0.00288 0.00236 0.02265 -0.00007 0.00309 -0.00016 45 0.03382 0.07368 -0.00403 0.00165 -0.07048 0.00032 46 -0.01316 -0.01994 0.01318 0.00059 -0.03924 0.00064 47 -0.02798 0.02150 -0.00189 0.00050 0.00490 -0.00092 48 0.04538 0.07724 -0.01152 -0.00124 0.00209 -0.00058 49 0.02776 -0.02802 0.00989 0.00033 -0.05430 0.00076 50 -0.03180 0.02313 -0.00975 0.00033 0.00458 -0.00083 51 0.04415 0.01441 -0.00730 -0.00087 0.06573 -0.00014 52 0.05019 -0.02612 -0.00420 -0.00009 -0.03841 -0.00029 53 -0.00642 0.00148 -0.03140 0.00009 0.00521 -0.00201 54 0.03554 -0.04289 0.00002 0.00061 0.03835 -0.00009 55 0.03312 -0.03363 -0.01109 -0.00010 -0.05462 -0.00078 56 0.02420 -0.01661 -0.00847 -0.00009 0.01055 -0.00087 57 0.04769 0.01535 0.00250 0.00112 0.06833 -0.00076 58 -0.00695 -0.02549 -0.00941 -0.00008 -0.03933 -0.00044 59 0.03012 -0.01590 -0.00034 0.00015 0.00629 -0.00109 60 0.04801 0.07804 0.00270 0.00187 0.00209 0.00024 61 -0.01965 -0.02265 -0.00336 -0.00002 -0.04168 -0.00019 62 0.05781 -0.03381 -0.01700 -0.00013 0.00855 -0.00200 63 0.04655 0.10020 0.01196 0.00230 0.00637 0.00071 64 -0.03027 -0.01717 0.00738 0.00590 -0.04397 0.00067 65 -0.05049 0.03557 -0.01252 0.00258 0.00122 -0.00116 66 0.04705 0.10148 -0.02007 -0.01355 0.00687 -0.00123 67 0.03913 -0.03120 0.00424 0.00169 -0.06392 -0.00025 68 -0.05603 0.04011 0.00402 0.00015 0.00572 0.00123 69 0.04682 -0.00308 -0.01322 -0.00595 0.10356 -0.00094 70 0.04943 -0.03974 -0.00340 -0.00052 -0.06505 0.00055 71 0.04536 -0.03151 0.00282 -0.00024 0.01250 0.00054 72 0.05201 -0.00253 0.00898 0.00223 0.11144 -0.00038 73 0.06153 -0.03569 -0.00681 0.00008 0.01286 -0.00002 74 -0.00814 0.00150 -0.04863 -0.00022 -0.00173 -0.00073 75 0.04055 -0.12348 0.00258 -0.00011 -0.02661 0.00047 76 0.01842 0.00435 -0.00591 0.00012 0.02113 -0.02837 77 0.02377 0.00903 -0.06759 -0.00050 0.00724 0.00209 78 -0.01026 -0.03176 0.00383 -0.00010 -0.01868 -0.05461 79 -0.00753 0.00345 -0.00557 0.00017 0.00600 -0.07187 80 0.01611 0.00460 -0.06774 -0.00050 0.00436 0.00630 81 0.02509 0.00780 0.00217 0.00018 0.00106 -0.13789 82 -0.01143 0.00174 -0.00946 0.00004 0.00540 0.07198 83 -0.01655 -0.00895 -0.06597 -0.00055 -0.00643 -0.00759 84 0.02543 0.00783 -0.00126 0.00001 0.00260 0.13714 85 0.01165 0.00159 -0.01144 0.00007 0.01900 0.02848 86 -0.03068 -0.01445 -0.06472 -0.00061 -0.01336 -0.00342 87 -0.00975 -0.03187 -0.00049 -0.00021 -0.01807 0.05517 88 -0.02820 0.01470 -0.00773 0.00017 0.00385 -0.13822 89 0.03641 0.01128 -0.06456 -0.00043 0.01087 0.01219 90 0.02733 0.04687 0.00523 0.00035 0.01102 -0.26540 91 -0.03613 0.01130 -0.00547 0.00006 0.00269 0.13791 92 -0.03128 -0.01708 -0.06215 -0.00052 -0.01193 -0.01431 93 0.02777 0.04668 -0.00619 -0.00002 0.01369 0.26367 94 -0.01017 0.05039 -0.01438 -0.00002 0.03858 0.03235 95 0.05790 0.02554 -0.09134 -0.00073 0.04155 -0.00173 96 -0.09415 0.03559 0.00896 -0.00017 -0.01917 0.06016 97 -0.02468 0.04314 -0.00975 0.00010 0.02745 -0.03256 98 -0.06006 -0.04136 -0.08647 -0.00128 -0.05248 0.00437 99 -0.09321 0.03520 -0.00548 -0.00035 -0.01960 -0.05966 19 20 21 22 23 24 Frequency 312.89 365.32 375.65 407.49 415.95 441.41 1 -0.03985 0.00520 -0.01805 -0.01737 -0.01113 -0.00325 2 0.02236 0.05211 0.01182 0.00374 0.00700 0.00350 3 0.01664 0.00135 -0.02730 0.01715 0.01398 0.03797 4 -0.04624 0.00560 -0.01899 -0.02024 -0.01257 -0.00199 5 -0.01104 0.05230 -0.00178 -0.00286 0.00206 0.00242 6 0.02268 0.00191 -0.04011 0.02694 0.01953 0.03233 7 0.01072 0.01598 0.00079 0.00905 0.00988 0.01123 8 -0.04471 0.04044 -0.02049 -0.01493 -0.00812 0.00034 9 -0.02942 0.00036 0.05362 -0.04258 -0.03664 -0.07651 10 0.07041 0.00516 0.03685 0.02906 0.01869 -0.01227 11 -0.01054 0.02390 0.00010 0.00117 0.00156 -0.00005 12 -0.03291 -0.00083 0.03371 0.00025 0.01593 0.10270 13 0.07018 0.00231 0.03674 0.02689 0.01653 -0.01121 14 -0.00815 0.02323 -0.00872 -0.00975 -0.00508 0.00252 15 -0.02500 -0.00166 0.01868 0.00645 0.02251 0.08772 16 0.02579 -0.00550 0.00674 0.01614 0.01096 0.00755 17 0.04018 0.04362 0.02124 0.01051 0.01039 0.00173 18 -0.03317 -0.00315 0.05909 -0.04723 -0.03489 -0.07059 19 -0.08304 -0.00463 -0.02948 -0.03317 -0.02162 0.00111 20 -0.02319 0.04882 -0.00833 -0.00646 -0.00108 0.00163 21 0.06336 0.00317 -0.09187 0.05724 0.02802 -0.00781 22 0.00060 0.01619 -0.00905 0.00890 0.01374 0.03646 23 -0.10896 0.04407 -0.06050 -0.04468 -0.02884 0.00052 24 -0.02942 0.00113 0.08355 -0.08117 -0.09727 -0.29070 25 0.03682 -0.00399 0.00904 0.02701 0.02133 0.02972 26 0.10730 0.05073 0.06417 0.04190 0.03212 -0.00030 27 -0.03637 -0.00372 0.09862 -0.09730 -0.09394 -0.26395 28 -0.07214 0.01346 -0.02776 -0.02925 -0.01700 0.00113 29 0.04435 0.04588 0.02254 0.01144 0.01149 0.00276 30 0.05105 0.00430 -0.06459 0.03513 0.01549 0.00718 31 0.04958 0.00395 0.02368 0.00266 0.00434 0.00536 32 0.00906 0.01213 0.01715 0.01746 0.01020 -0.00404 33 0.03485 0.00639 -0.04949 0.06586 0.00109 -0.08070 34 0.01458 0.00061 -0.00448 -0.01532 -0.00995 0.00532 35 -0.00053 -0.01109 0.00071 0.00186 0.00047 -0.00099 36 0.05713 0.00062 -0.04441 0.00132 0.00407 -0.02198 37 0.04137 -0.00274 0.01716 -0.00317 -0.00127 0.00215 38 -0.02368 0.00938 -0.02286 -0.01773 -0.01275 -0.00010 39 0.04089 -0.00003 -0.05975 0.03407 0.02244 -0.00908 40 0.04621 0.00466 0.01591 0.02194 -0.00971 -0.03651 41 0.02718 0.01888 0.03934 0.03643 0.02098 -0.00311 42 0.02806 -0.03614 -0.00953 -0.27254 0.16292 0.51924 43 -0.07088 -0.00437 -0.05716 -0.02381 -0.02155 -0.00221 44 0.01066 -0.05026 0.00486 0.00273 0.00091 -0.00103 45 0.01227 -0.00245 0.05646 -0.06273 -0.03214 0.01193 46 -0.06727 -0.00618 -0.03974 -0.03191 0.01173 -0.01353 47 -0.00096 -0.07586 -0.03266 -0.02822 -0.02673 0.00231 48 -0.02458 0.00993 0.05223 0.02471 -0.11393 0.04619 49 -0.04388 -0.00905 0.05344 0.05331 -0.00377 0.00774 50 -0.01302 -0.07834 -0.04322 -0.03337 -0.02188 -0.00139 51 -0.03844 -0.00354 -0.04546 -0.00858 0.12891 -0.03914 52 -0.02898 -0.01226 0.07417 0.05195 0.03134 0.00088 53 0.00493 -0.07078 -0.01136 -0.00342 -0.00790 -0.00055 54 -0.00906 0.00054 -0.06444 0.04004 0.03498 -0.01356 55 -0.04041 -0.01782 0.06003 0.02834 0.05502 -0.00848 56 0.02704 -0.08004 0.02433 0.02795 0.00867 -0.00017 57 -0.03624 0.00400 -0.04099 0.10586 -0.06497 0.02043 58 -0.06488 -0.01282 -0.03124 0.00655 -0.03552 0.00690 59 0.02124 -0.07817 0.03664 0.03407 0.02300 -0.00274 60 -0.02341 -0.01259 0.05202 -0.08087 0.07150 -0.02259 61 -0.07061 -0.00213 -0.05663 0.00263 -0.07321 0.01687 62 0.03650 -0.09655 0.08181 0.08120 0.05721 -0.00542 63 -0.03041 -0.01898 0.06948 -0.15234 0.15824 -0.05702 64 -0.07569 -0.01760 -0.07575 -0.08532 0.03722 -0.01517 65 -0.01296 -0.08294 -0.06812 -0.06696 -0.05729 0.00980 66 -0.02866 0.02709 0.08294 0.10258 -0.26578 0.06911 67 -0.03722 -0.00907 0.07932 0.08780 -0.01747 0.01899 68 -0.02537 -0.07468 -0.08850 -0.08593 -0.05037 -0.00202 69 -0.04382 -0.00586 -0.06787 -0.05082 0.23605 -0.08311 70 -0.03068 -0.02115 0.09567 0.03708 0.10922 -0.01888 71 0.03828 -0.07963 0.06209 0.07206 0.03667 -0.00178 72 -0.04065 0.01266 -0.06518 0.19381 -0.17822 0.05212 73 0.05198 -0.00320 -0.00438 -0.03451 -0.02306 0.00489 74 -0.00480 -0.04739 -0.00115 0.00537 -0.00217 -0.00059 75 0.08500 0.00425 -0.00800 -0.07644 -0.05006 0.00841 76 0.02755 0.00017 -0.01810 -0.02468 -0.01364 0.00156 77 -0.00016 0.00056 0.00430 0.00416 0.00121 0.00039 78 0.02526 0.00071 0.00576 -0.02977 -0.02160 0.00465 79 -0.00052 -0.00390 -0.01239 -0.00396 -0.00271 -0.00076 80 0.00056 -0.01261 0.00567 0.00531 -0.00089 0.00079 81 -0.01248 0.00292 0.00513 0.01276 0.00874 -0.00084 82 -0.00130 0.00163 -0.01297 -0.00450 -0.00285 -0.00089 83 -0.00225 -0.01327 -0.00400 -0.00111 -0.00473 -0.00058 84 -0.01288 -0.00360 0.00577 0.01360 0.00858 -0.00100 85 0.02631 0.00348 -0.01848 -0.02321 -0.01698 0.00248 86 -0.00754 -0.00006 -0.00031 0.00143 0.00030 -0.00121 87 0.02518 0.00136 0.00620 -0.03058 -0.01990 0.00427 88 -0.02210 0.00722 -0.01659 0.01499 0.01049 -0.00444 89 0.00428 -0.02610 0.01190 0.00828 0.00094 0.00152 90 -0.05005 -0.00351 0.01082 0.06003 0.04100 -0.00690 91 -0.02271 -0.01371 -0.01921 0.01334 0.00960 -0.00547 92 -0.00102 -0.02346 -0.00962 -0.00761 -0.00875 -0.00117 93 -0.05145 0.00005 0.01231 0.06158 0.04058 -0.00680 94 0.00991 0.04127 -0.03265 -0.01130 0.00041 -0.00230 95 0.01472 0.10347 -0.03516 -0.01897 0.00041 -0.00213 96 -0.02055 -0.02080 0.01681 0.01598 0.00550 -0.00015 97 0.00605 -0.01385 -0.02465 -0.00368 -0.00471 -0.00114 98 -0.02361 0.10603 0.04819 0.01172 0.01804 0.00187 99 -0.02074 0.01621 0.01702 0.01228 0.01112 -0.00084 25 26 27 28 29 30 Frequency 450.60 486.92 531.63 546.30 589.23 590.34 1 -0.00309 0.00312 -0.02746 -0.04276 0.00835 -0.00381 2 0.00593 0.04906 -0.00963 -0.01785 0.04107 0.08019 3 -0.02505 -0.00035 0.00542 -0.00924 -0.04790 0.02254 4 -0.00220 0.00584 -0.02495 -0.04137 0.00389 0.01616 5 0.00238 0.05025 0.00489 0.00802 0.03922 0.08423 6 -0.03253 0.00071 -0.00688 -0.00204 0.04808 -0.02137 7 -0.00072 0.02789 0.00414 0.00802 0.04722 0.08773 8 -0.00542 0.02573 -0.00847 -0.01383 0.00284 0.00746 9 0.05525 0.00340 0.00187 -0.00123 -0.02846 0.02664 10 0.02190 0.00519 0.03810 0.07252 0.00466 0.00853 11 0.00080 0.00098 0.01692 0.02899 -0.02390 -0.04368 12 -0.06498 -0.00010 0.04311 -0.00679 -0.03225 0.01644 13 0.01904 -0.00062 0.03309 0.05846 -0.01004 -0.00749 14 -0.00345 -0.00151 -0.02405 -0.03875 -0.02080 -0.05031 15 -0.05681 -0.00018 0.02349 0.00104 0.02141 -0.01164 16 -0.00237 -0.01974 0.01560 0.02682 -0.04292 -0.07736 17 0.00788 0.03264 -0.00007 -0.00144 0.01715 0.03183 18 0.06042 -0.00211 -0.00380 0.00555 0.02824 -0.02546 19 -0.00935 -0.01568 -0.02135 -0.04105 -0.04153 -0.05400 20 -0.00014 0.04251 0.00451 0.00812 0.02560 0.05654 21 -0.02769 -0.00099 -0.03625 0.01081 0.11338 -0.06224 22 -0.01727 0.02774 0.00116 -0.00747 0.04593 0.08667 23 -0.01918 0.02848 -0.06116 -0.10172 0.00622 0.00224 24 0.17779 0.00450 -0.04403 0.01279 -0.01591 0.02226 25 -0.01607 -0.01744 0.02936 0.03926 -0.04275 -0.07261 26 0.02391 0.04471 0.05397 0.08859 0.02223 0.05457 27 0.20038 -0.00135 -0.04803 0.02262 0.03702 -0.02914 28 -0.00840 0.02165 -0.03266 -0.05482 0.04537 0.05699 29 0.00864 0.03520 -0.00424 -0.00848 0.01755 0.03136 30 -0.00800 0.00153 -0.00919 -0.00708 -0.10115 0.05802 31 0.00159 -0.00086 -0.01629 -0.03984 -0.01082 -0.01972 32 0.00623 -0.01297 0.05145 0.08665 -0.03207 -0.05408 33 -0.04811 -0.00012 -0.02224 0.00174 0.02368 -0.01168 34 -0.01576 -0.00519 -0.05143 -0.08839 -0.00192 -0.01757 35 0.00084 -0.03412 0.00531 0.00876 -0.02432 -0.04905 36 0.05883 -0.00013 -0.01214 -0.00837 -0.01188 0.00254 37 -0.00530 -0.00674 -0.02932 -0.06316 0.00146 -0.00743 38 -0.00975 -0.02024 -0.03872 -0.06148 -0.03255 -0.07541 39 0.02456 -0.00095 -0.04167 0.00684 -0.00863 0.00442 40 -0.04988 -0.00307 -0.01766 -0.07503 -0.01255 -0.01503 41 0.02605 -0.00502 0.11885 0.21519 -0.04028 -0.05877 42 0.62770 -0.00181 -0.22277 0.09789 0.07657 -0.06634 43 -0.01467 -0.00639 -0.00983 0.05975 -0.00073 0.00203 44 -0.00014 -0.06200 -0.00025 -0.01000 -0.01047 -0.02275 45 -0.00501 0.00040 0.11515 -0.06101 -0.03726 0.01881 46 -0.00995 -0.01661 0.03166 0.05392 -0.01719 -0.00409 47 -0.00806 -0.05535 0.00796 0.00585 0.01173 0.02736 48 -0.01629 -0.00735 -0.01716 0.01663 0.01422 -0.01024 49 0.01517 -0.02314 0.01266 -0.01546 0.01578 -0.02384 50 -0.00957 -0.04663 0.01623 0.01660 0.01290 0.03537 51 0.00600 0.00004 -0.02153 0.01322 -0.00790 -0.00301 52 0.00216 -0.00072 -0.03735 -0.00532 0.02438 -0.00885 53 -0.00089 0.00078 0.00556 0.00061 0.01766 0.04429 54 0.06691 0.00101 0.11432 -0.07826 -0.03479 0.01311 55 0.00580 0.01083 0.00917 -0.01563 0.03041 0.00628 56 0.00497 -0.05173 -0.01881 -0.01433 0.01260 0.03039 57 0.04727 0.00077 -0.02057 0.01142 -0.00209 0.00762 58 0.00935 0.00558 0.02970 0.05211 0.00212 0.03404 59 0.00602 -0.05867 -0.01523 -0.01930 0.01526 0.02041 60 -0.07125 0.00697 -0.01812 0.02242 0.01893 -0.00164 61 0.02514 -0.00039 0.08077 0.03701 -0.03072 0.03319 62 0.02031 -0.04811 -0.03588 -0.05414 0.04922 0.04216 63 -0.15984 0.01115 -0.18260 0.14402 0.08588 -0.04089 64 0.00307 -0.00621 0.09546 0.05029 -0.03995 0.03151 65 -0.01623 -0.04330 0.02273 0.05707 0.01241 0.06112 66 -0.07590 -0.01216 -0.18348 0.14623 0.08987 -0.04077 67 0.04194 -0.00938 0.05521 -0.06969 0.00850 -0.01634 68 -0.03209 -0.07823 0.02434 0.06490 -0.00539 0.03135 69 -0.05901 0.00225 -0.20175 0.14184 0.05497 -0.02547 70 0.01909 -0.01022 0.04656 -0.07889 0.01895 -0.00498 71 0.02035 -0.08021 -0.03953 -0.05036 0.01949 0.00440 72 0.04320 -0.00174 -0.20122 0.13474 0.05657 -0.02283 73 -0.01920 0.00580 -0.02821 0.01120 -0.03573 0.01931 74 0.00057 0.04987 0.00306 -0.00105 0.01252 0.01497 75 -0.03358 0.00015 -0.00158 0.01191 0.01787 -0.00904 76 -0.01004 -0.01731 -0.01911 0.01221 -0.03599 0.05559 77 -0.00268 0.05274 -0.01899 0.00562 -0.03172 0.00003 78 -0.01824 0.01102 -0.00466 0.01062 0.01803 -0.02634 79 0.00234 0.01354 0.01848 -0.00356 0.04949 -0.02560 80 -0.00401 0.09786 -0.02999 0.00802 -0.08032 0.00429 81 0.00475 -0.00266 -0.00777 -0.00059 -0.03041 0.01329 82 0.00307 0.00983 0.02472 -0.00544 0.06170 -0.03588 83 0.00084 0.09882 0.02362 -0.00724 0.03925 -0.05237 84 0.00450 0.00025 -0.00853 -0.00037 -0.03075 0.01669 85 -0.00891 0.02929 -0.01477 0.00943 -0.05885 -0.01092 86 0.00292 0.04736 0.02260 -0.00751 0.03512 -0.02211 87 -0.01844 -0.01162 -0.00493 0.01128 0.03219 0.00470 88 0.01888 0.02020 0.06174 -0.02543 0.12558 -0.09031 89 -0.00860 0.09218 -0.07073 0.02016 -0.17203 0.07881 90 0.02954 -0.00647 -0.00837 -0.01946 -0.07543 0.04562 91 0.01937 0.00233 0.07651 -0.02877 0.18200 -0.06257 92 0.00127 0.09543 0.05330 -0.01378 0.12758 -0.07153 93 0.02959 0.00318 -0.01000 -0.01950 -0.08923 0.02682 94 0.00647 -0.06903 0.01324 -0.00326 0.00784 0.04358 95 0.00693 -0.05692 0.03689 -0.00883 0.06662 -0.04185 96 0.00192 0.03380 -0.00230 -0.00195 -0.00152 -0.02478 97 0.00399 0.05384 0.00367 -0.00210 -0.04530 -0.02613 98 -0.00491 -0.07280 -0.03798 0.00929 -0.06505 0.03282 99 0.00256 -0.03290 -0.00104 -0.00141 0.01994 0.01547 31 32 33 34 35 36 Frequency 592.34 631.27 638.02 648.43 655.87 700.12 1 0.01199 0.06182 -0.02232 -0.00459 0.01320 0.00044 2 -0.00201 0.08433 -0.03105 0.02200 0.02347 -0.00068 3 -0.11697 0.00667 -0.00307 -0.00064 0.00079 -0.00236 4 -0.01470 0.03376 -0.01180 0.00534 0.00674 -0.00042 5 0.00157 -0.09491 0.03629 0.02762 -0.02253 0.00033 6 0.11595 0.00537 -0.00129 0.00047 0.00207 0.00462 7 0.00929 0.03737 -0.01294 0.04443 0.01379 -0.00138 8 0.00046 -0.09533 0.03565 -0.00882 -0.02606 0.00121 9 -0.08121 0.00476 -0.00205 0.00515 0.00153 -0.00008 10 0.00834 -0.00708 0.00206 0.00525 0.00120 -0.00187 11 0.00132 -0.06276 0.02202 -0.02410 -0.01553 0.00047 12 -0.05652 0.00021 0.00023 0.00052 0.00201 0.00856 13 -0.00653 0.00492 -0.00216 -0.00570 0.00141 -0.00062 14 -0.00094 0.06010 -0.02216 -0.02869 0.01056 0.00042 15 0.06611 0.00080 0.00000 -0.00068 0.00162 0.00200 16 -0.00936 0.05758 -0.02249 -0.04401 0.01131 -0.00070 17 -0.00054 0.08230 -0.03053 0.00072 0.02073 -0.00040 18 0.08346 0.00684 -0.00200 -0.00524 0.00240 0.00588 19 -0.03120 -0.06710 0.02550 -0.03040 -0.02325 0.00293 20 0.00263 -0.13374 0.05068 0.01404 -0.03420 0.00087 21 0.26865 -0.00923 0.00450 -0.00307 -0.00431 -0.01107 22 0.00887 0.04466 -0.01539 0.04285 0.01526 0.00161 23 -0.00210 -0.05826 0.02307 -0.01792 -0.02229 0.00233 24 -0.08124 0.00132 -0.00140 0.00584 -0.00357 -0.02424 25 -0.00818 0.05327 -0.02104 -0.04323 0.01136 0.00105 26 0.00187 0.04386 -0.01732 0.00597 0.01541 -0.00120 27 0.07688 0.00341 -0.00092 -0.00477 -0.00181 -0.01038 28 0.03056 -0.01973 0.00945 0.02957 -0.00579 0.00302 29 -0.00305 0.14837 -0.05588 -0.00453 0.03872 -0.00096 30 -0.27333 -0.00729 0.00123 0.00396 -0.00628 -0.02255 31 -0.00588 -0.06165 0.02604 -0.01283 -0.02642 0.00405 32 0.00284 -0.03182 0.00752 -0.01862 0.00176 -0.00140 33 0.04199 -0.00625 0.00176 -0.00048 -0.00640 -0.01278 34 0.00012 -0.04107 0.01712 -0.00510 -0.01819 -0.00243 35 0.00005 0.00616 -0.00189 0.00027 -0.00043 0.00032 36 -0.01844 -0.00369 0.00341 -0.00152 0.00525 0.03179 37 0.00457 -0.05656 0.02484 0.00493 -0.02452 0.00450 38 -0.00230 0.04937 -0.01677 -0.02976 0.00374 0.00057 39 -0.05223 -0.00886 0.00251 0.00136 -0.00960 -0.01983 40 -0.00833 -0.06807 0.02947 -0.00944 -0.03201 0.00717 41 0.00746 0.00071 -0.01140 -0.03122 0.03367 -0.00530 42 0.06279 -0.02237 0.01339 -0.00708 -0.02316 -0.04737 43 -0.00202 0.01642 0.01359 0.00538 -0.02999 -0.00594 44 -0.00014 -0.00098 -0.00141 0.03475 0.00532 0.00011 45 0.03095 0.00817 0.00352 0.00001 -0.01969 0.03452 46 0.00425 0.02677 0.01767 0.02517 -0.05330 0.00903 47 0.00156 -0.03958 -0.02926 0.02793 0.10791 -0.00966 48 0.00074 0.00707 0.00827 0.00613 -0.01448 -0.02359 49 -0.00927 -0.03107 -0.02768 0.02731 0.07521 -0.01786 50 0.00236 -0.03205 -0.02714 0.02415 0.09303 -0.00587 51 -0.00398 -0.00743 -0.01436 0.00881 0.00811 0.02164 52 -0.01434 -0.01813 -0.01329 -0.00430 0.03443 0.00166 53 0.00202 0.00038 0.00119 -0.03127 -0.00375 0.00018 54 0.02616 -0.00523 -0.00920 -0.00087 0.00869 -0.01974 55 -0.00987 -0.02420 -0.02121 -0.02145 0.05019 -0.01510 56 -0.00011 0.03782 0.03470 0.02933 -0.10491 0.00955 57 -0.00133 -0.00865 -0.01460 -0.00797 0.00895 0.02186 58 0.00587 0.03318 0.02371 -0.01251 -0.07826 0.01139 59 -0.00252 0.03254 0.02669 0.03230 -0.09086 0.00671 60 -0.00560 0.00719 0.00905 -0.00500 -0.01294 -0.02357 61 0.02466 0.03983 0.02395 -0.00672 -0.09881 0.02312 62 -0.01282 0.01694 0.01274 0.01610 -0.06466 0.00218 63 -0.06117 0.01011 0.03303 0.00003 0.01934 -0.06168 64 0.03179 0.03760 0.01981 0.01780 -0.08640 0.02331 65 0.00950 -0.02324 -0.01342 0.01415 0.07748 -0.00641 66 -0.06792 0.00987 0.03681 -0.00129 0.02284 -0.06155 67 0.00453 -0.04131 -0.04595 0.01013 0.07736 -0.02571 68 0.00787 -0.00997 -0.00444 0.06811 0.06467 -0.00124 69 -0.06872 -0.00604 0.01611 -0.00264 0.04832 0.04373 70 -0.00174 -0.03798 -0.04241 0.00308 0.06199 -0.02424 71 -0.00943 0.02023 0.01824 0.06456 -0.07494 0.00597 72 -0.05419 -0.00725 0.01351 0.00162 0.04550 0.04314 73 0.01711 0.00864 0.03969 -0.00826 0.02005 -0.02958 74 -0.00209 -0.00253 -0.00518 -0.05455 -0.00228 0.00396 75 -0.00876 0.01844 0.08642 -0.00236 0.05404 0.00627 76 0.02472 -0.01849 -0.05231 -0.09248 -0.00651 0.01108 77 0.01130 -0.00079 0.00727 -0.00766 0.01696 0.10812 78 -0.01212 -0.02502 -0.09513 0.05292 -0.03660 0.00487 79 -0.02471 -0.00256 -0.00452 -0.01119 0.00374 0.10436 80 0.03148 -0.00244 0.00108 -0.02802 0.01634 0.07122 81 0.01483 -0.00339 -0.01654 0.00506 -0.01074 -0.04890 82 -0.03132 -0.00143 -0.00436 0.00557 -0.00016 0.08440 83 -0.02520 0.00306 -0.00256 -0.03043 -0.01864 -0.09461 84 0.01553 -0.00346 -0.01631 -0.00327 -0.01036 -0.04770 85 0.02153 -0.01350 -0.04871 0.09224 -0.00833 -0.01441 86 -0.01736 0.00383 0.00132 -0.03111 -0.01672 -0.10770 87 -0.01179 -0.02773 -0.09777 -0.04468 -0.03754 0.00819 88 -0.06705 0.05484 0.19646 0.04489 0.06962 0.06120 89 0.08139 -0.01275 -0.01903 -0.10719 0.02700 0.10988 90 0.03774 0.09527 0.36484 -0.04855 0.15297 -0.05539 91 -0.08391 0.05331 0.19317 -0.08417 0.05976 0.03335 92 -0.06342 -0.00108 -0.02428 -0.09168 -0.04221 -0.12195 93 0.03958 0.09739 0.36700 0.01978 0.15416 -0.05469 94 0.00623 0.00105 0.01002 -0.08829 0.00399 -0.05311 95 -0.03348 0.00287 0.00221 0.05528 -0.00518 0.01881 96 -0.00468 0.00879 0.02780 0.04697 0.00907 0.02773 97 0.01354 0.00587 0.01456 0.09687 0.00756 -0.05652 98 0.03136 -0.00160 -0.00225 0.03248 0.00505 -0.00550 99 -0.00540 0.00619 0.02528 -0.05035 0.00775 0.02842 37 38 39 40 41 42 Frequency 715.85 747.06 754.29 762.05 781.46 782.80 1 -0.00183 0.01039 -0.00712 0.00443 0.00596 0.00200 2 0.00000 -0.00201 -0.00103 -0.00120 -0.00035 0.00084 3 0.00733 0.00222 0.05424 -0.04383 -0.05325 -0.00257 4 0.00147 -0.00642 -0.00478 0.00014 -0.00956 -0.00144 5 -0.00013 -0.00588 0.00156 0.00098 0.00057 0.00052 6 -0.02330 -0.00155 0.03816 -0.00384 0.08051 0.00390 7 0.00167 -0.06038 -0.00667 0.00400 0.00095 -0.00936 8 -0.00101 0.03275 0.00083 0.00069 0.00033 0.00548 9 -0.00416 -0.00646 0.06029 -0.03653 -0.01009 -0.00164 10 0.00641 -0.01179 0.00945 -0.00842 -0.01416 -0.00321 11 0.00063 0.02426 0.00011 0.00078 0.00059 0.00283 12 -0.03434 -0.00303 -0.07478 0.07887 0.12107 0.00611 13 0.00272 0.01236 0.00041 0.00198 0.02125 0.00384 14 -0.00082 0.02374 -0.00071 0.00010 -0.00155 0.00210 15 -0.00214 0.00276 -0.00537 -0.01755 -0.17401 -0.00849 16 0.00619 0.06318 -0.00487 0.00034 -0.00350 0.01023 17 0.00070 0.01598 -0.00090 -0.00066 0.00043 0.00288 18 -0.02756 0.00673 0.03381 -0.00363 0.03829 0.00308 19 -0.01117 0.04191 0.05326 -0.02531 0.01881 0.00737 20 0.00001 0.01339 -0.00008 0.00237 -0.00019 0.00352 21 0.08052 0.00350 -0.45502 0.22708 -0.16034 -0.00694 22 -0.01442 -0.05716 0.03346 -0.00852 0.04245 -0.00669 23 -0.00436 0.06133 -0.00156 0.00107 -0.00170 0.01074 24 0.12882 -0.00442 -0.28449 0.07021 -0.36583 -0.01943 25 -0.00286 0.06703 0.03343 -0.02158 -0.02465 0.01004 26 0.00515 0.03151 -0.00195 0.00058 0.00290 0.00733 27 0.05683 0.00408 -0.29670 0.18613 0.22371 0.01295 28 -0.01663 -0.03288 0.05009 -0.02370 0.01015 -0.00462 29 0.00184 0.03272 -0.00443 -0.00056 -0.00018 0.00635 30 0.12088 -0.00423 -0.42623 0.20444 -0.09302 -0.00465 31 -0.01244 0.01927 -0.00012 0.00620 -0.00001 0.00194 32 0.00403 -0.00948 0.00041 -0.00131 0.00041 -0.00383 33 0.06197 0.00260 0.00686 -0.04660 -0.00849 -0.00054 34 0.01642 -0.00129 -0.00482 -0.01279 0.00466 -0.00086 35 -0.00173 -0.04530 -0.00040 -0.00029 -0.00021 -0.00739 36 -0.16871 -0.00096 0.04043 0.11034 -0.04194 -0.00105 37 -0.01600 -0.01906 0.00130 0.00477 -0.00848 -0.00339 38 -0.00056 0.00101 0.00013 0.00025 0.00020 -0.00265 39 0.09082 -0.00227 -0.01325 -0.04054 0.06781 0.00266 40 -0.02087 0.01558 -0.00111 0.00697 0.00232 0.00212 41 0.00668 0.00865 0.00829 0.00502 -0.00622 -0.00387 42 0.17725 -0.00178 -0.00165 -0.07656 -0.02075 -0.00293 43 0.01494 -0.01147 0.02036 0.03048 -0.00275 -0.00119 44 -0.00280 -0.08529 -0.00341 -0.00565 0.00042 -0.00956 45 -0.04161 0.00275 -0.06810 -0.10224 0.00864 -0.00041 46 -0.01356 -0.09033 -0.00702 -0.00730 0.00033 -0.00918 47 0.00262 0.02055 -0.00382 -0.00768 0.00154 0.00311 48 0.06691 -0.02611 0.02869 0.02595 -0.00091 -0.00188 49 0.00472 -0.08444 0.00394 0.00591 -0.00030 -0.00967 50 0.00183 0.01761 -0.00397 -0.00685 0.00130 0.00371 51 -0.03672 -0.02170 -0.03454 -0.05491 0.00484 -0.00136 52 -0.02133 0.01046 -0.01943 -0.03003 0.00303 0.00087 53 0.00348 0.08361 0.00395 0.00702 -0.00042 0.00752 54 0.06457 -0.00439 0.06731 0.10715 -0.01179 -0.00055 55 0.00577 0.08681 0.00651 0.01062 -0.00102 0.01051 56 -0.00403 -0.00481 0.00291 0.00566 -0.00130 0.00099 57 -0.03776 0.02479 -0.03483 -0.05241 0.00598 0.00168 58 -0.00840 0.08917 -0.00413 -0.00416 -0.00096 0.00943 59 0.00002 -0.00314 0.00561 0.00989 -0.00168 0.00049 60 0.05671 0.02418 0.03242 0.04116 0.00218 0.00264 61 0.00840 0.04883 -0.02418 -0.04533 0.01049 0.00396 62 -0.00880 0.10278 0.00574 0.01318 -0.00341 0.01296 63 0.00653 -0.00085 0.11149 0.19789 -0.03989 0.00246 64 0.02342 -0.03314 -0.03131 -0.07152 0.00792 -0.00143 65 0.00978 0.10262 0.00224 0.00164 -0.00020 0.01196 66 -0.03314 -0.02050 0.11920 0.24972 -0.02897 -0.00598 67 0.05326 -0.04999 0.01772 0.01048 0.00034 -0.00696 68 0.00073 -0.07436 -0.00646 -0.01058 0.00166 0.00069 69 -0.22545 -0.00202 -0.08461 -0.06711 0.00186 -0.00783 70 0.04317 0.03083 0.01846 0.02081 0.00421 0.00734 71 -0.01722 -0.08609 -0.00064 0.00234 -0.00294 -0.00190 72 -0.19994 0.01143 -0.08522 -0.09642 -0.01596 0.00615 73 -0.00943 0.00262 -0.01049 -0.01860 0.00265 0.00078 74 0.00146 0.01769 0.00156 0.00287 -0.00048 0.00395 75 0.00495 0.00042 -0.00328 -0.00675 0.00117 0.00004 76 0.00636 -0.01954 0.00412 0.00649 0.00361 -0.08507 77 0.02959 -0.00658 0.00809 0.01067 -0.00101 0.00568 78 -0.00285 0.03305 -0.00296 -0.00492 0.00897 -0.15429 79 0.02589 -0.01527 0.00751 0.01048 -0.00264 0.02980 80 0.02435 -0.06135 0.00952 0.01340 -0.00110 -0.01061 81 -0.01157 -0.00512 -0.00046 0.00093 -0.00376 0.06082 82 0.01928 -0.00071 0.00506 0.00722 0.00089 -0.03247 83 -0.03059 -0.06120 -0.01260 -0.01894 0.00162 -0.00389 84 -0.01124 0.00693 -0.00009 0.00196 0.00234 -0.06063 85 -0.00044 0.01776 0.00245 0.00408 -0.00461 0.08510 86 -0.03055 -0.00993 -0.00913 -0.01235 0.00145 -0.00999 87 -0.00175 -0.03254 -0.00355 -0.00735 -0.00673 0.15395 88 0.01001 -0.00600 -0.01024 -0.02124 -0.00030 0.08117 89 0.04333 -0.08306 0.02128 0.03195 -0.00301 -0.01780 90 -0.00325 -0.02478 -0.01194 -0.02499 -0.00306 0.15480 91 -0.00066 -0.01232 -0.01516 -0.02820 0.00863 -0.08250 92 -0.04512 -0.07893 -0.02049 -0.03097 0.00254 -0.00105 93 -0.00306 0.02865 -0.01101 -0.02223 0.01242 -0.15140 94 -0.01026 -0.02752 -0.00048 0.00019 -0.00150 0.01861 95 0.00258 0.02355 0.00025 0.00040 0.00008 0.00051 96 0.00567 0.00952 0.00026 -0.00014 -0.00190 0.04115 97 -0.01080 0.03302 0.00015 0.00191 0.00072 -0.01816 98 0.00022 0.01635 0.00027 0.00034 -0.00011 0.00396 99 0.00579 -0.01066 0.00009 -0.00042 0.00207 -0.04108 43 44 45 46 47 48 Frequency 829.00 832.23 853.82 865.63 869.70 915.47 1 0.01667 0.00646 -0.00030 0.00706 -0.00265 0.07286 2 0.02291 0.00924 -0.00032 0.00074 -0.00266 0.09650 3 0.00157 0.00488 -0.00035 -0.05477 0.00180 0.00832 4 -0.01326 -0.00272 -0.00043 -0.00240 -0.00145 0.04530 5 0.03190 0.00792 0.00132 -0.00006 0.00391 -0.11110 6 -0.00161 -0.00181 -0.00076 0.02308 -0.00241 0.00606 7 -0.09570 -0.03096 -0.00061 -0.01299 0.00278 -0.09642 8 0.06640 0.02013 0.00091 0.00114 0.00066 0.00368 9 -0.01201 -0.00428 -0.00047 0.09529 -0.00626 -0.01264 10 -0.04403 -0.01413 -0.00025 0.00699 0.00033 -0.02315 11 0.00502 0.00076 -0.00011 -0.00018 -0.00044 0.03310 12 -0.00315 -0.01017 0.00064 -0.06653 0.00738 -0.00168 13 0.05220 0.01399 0.00080 -0.00893 0.00231 -0.02137 14 -0.01541 -0.00444 -0.00029 0.00042 -0.00034 -0.03079 15 0.00558 0.00288 0.00230 0.07821 -0.00143 -0.00333 16 0.12095 0.03492 0.00207 0.00988 0.00329 -0.08717 17 0.03578 0.01140 0.00023 0.00011 -0.00050 0.02444 18 0.01475 0.00437 0.00063 -0.07906 0.00628 -0.00980 19 0.06310 0.01983 0.00022 0.01883 -0.00178 0.00673 20 0.06412 0.01741 0.00189 -0.00043 0.00478 -0.12534 21 0.00899 -0.00135 0.00501 -0.15217 0.01793 0.00083 22 -0.08813 -0.03008 -0.00096 0.05878 -0.00226 -0.07756 23 0.14067 0.04718 0.00098 0.00092 -0.00296 0.12636 24 -0.00940 0.01443 0.00190 -0.51703 0.03085 -0.00397 25 0.14028 0.04208 0.00287 -0.04842 0.00842 -0.10287 26 0.13167 0.03730 0.00280 0.00238 0.00571 -0.08492 27 0.01331 -0.01078 -0.00253 0.42559 -0.02968 -0.01349 28 -0.04975 -0.01172 -0.00115 -0.04383 -0.00016 0.03743 29 0.07844 0.02635 0.00016 0.00343 -0.00298 0.12376 30 -0.00696 -0.01803 0.00263 0.37666 -0.01623 0.00096 31 -0.02116 -0.00479 -0.00062 -0.00108 -0.00312 0.04055 32 -0.08008 -0.02557 -0.00168 -0.00053 -0.00217 0.08190 33 -0.00521 0.01005 -0.00384 0.01293 -0.01036 0.00330 34 -0.02215 -0.00010 -0.00271 -0.00075 -0.00637 0.00072 35 -0.04319 -0.01372 -0.00026 -0.00103 0.00009 -0.00751 36 0.01151 -0.04315 0.01929 0.00536 0.04897 0.00149 37 -0.00881 -0.00309 -0.00023 0.00287 -0.00187 0.04664 38 -0.08118 -0.02636 -0.00088 -0.00205 0.00087 -0.10423 39 -0.00458 0.01264 -0.00630 -0.02470 -0.01304 0.00655 40 -0.00175 -0.00264 -0.00061 -0.00178 -0.00250 0.02881 41 -0.17166 -0.05005 -0.00137 0.00341 0.00010 0.13897 42 -0.02198 0.05827 -0.00581 0.01183 -0.03040 0.00996 43 0.00503 -0.01362 0.00756 0.00044 0.02042 -0.00297 44 0.00500 0.00295 -0.00078 -0.00027 -0.00230 -0.00340 45 -0.01627 0.05066 -0.02801 -0.00171 -0.07493 -0.00633 46 0.03431 0.04053 0.00247 0.00091 -0.00706 0.01083 47 0.00843 -0.00314 -0.00060 0.00044 0.00884 0.00124 48 0.03936 -0.08349 -0.00232 0.00022 0.02575 0.00280 49 0.04423 0.03448 0.00087 0.00076 -0.00774 0.00489 50 0.02135 0.00465 -0.00033 0.00045 0.00214 0.00240 51 0.03367 -0.06987 0.00043 -0.00026 0.01956 0.00582 52 -0.00139 -0.01105 0.00235 0.00091 0.01761 -0.00209 53 -0.02534 -0.00596 -0.00135 -0.00067 -0.00471 -0.00212 54 -0.00868 0.03526 -0.01443 -0.00387 -0.07092 -0.00305 55 -0.04002 -0.01915 -0.01001 -0.00240 -0.02473 -0.00338 56 0.02562 0.00908 0.00238 0.00067 0.00230 0.00341 57 -0.02353 0.02578 0.03890 0.00596 0.08611 0.00183 58 -0.03395 -0.01695 -0.00803 -0.00164 -0.02048 0.00538 59 0.01227 0.00717 0.00198 0.00011 -0.00388 -0.00061 60 -0.01829 0.01931 0.02823 0.00318 0.06292 0.00217 61 -0.04843 0.03946 0.04559 0.00667 0.10386 0.00919 62 -0.00630 -0.00141 -0.00248 -0.00062 -0.01841 -0.00868 63 0.06229 -0.19100 -0.17498 -0.02843 -0.40074 -0.00077 64 0.07347 -0.14050 -0.00992 0.00140 0.03792 0.02176 65 -0.02233 0.00702 -0.00041 0.00131 0.00777 0.01662 66 -0.14590 0.51283 0.03753 0.00091 -0.11805 0.00488 67 0.06892 -0.12510 0.00235 -0.00134 0.02200 0.00850 68 0.06971 0.04175 -0.00189 0.00226 0.00872 0.01342 69 -0.14030 0.48926 -0.00205 0.00479 -0.10917 -0.02609 70 -0.03429 0.05346 0.07071 0.00845 0.13382 0.00045 71 0.07068 0.01458 -0.00542 -0.00046 -0.02714 0.00035 72 0.06737 -0.20734 -0.25416 -0.03384 -0.52753 -0.01912 73 0.00145 -0.01251 -0.01312 0.00199 0.03918 0.00087 74 -0.01017 -0.00438 -0.00033 -0.00064 -0.00754 -0.00184 75 0.00050 0.00227 -0.04847 0.00160 0.02599 0.00066 76 0.00572 -0.00074 0.04670 -0.00161 -0.02759 -0.00032 77 -0.00273 0.00036 -0.00352 0.00008 0.00296 -0.00044 78 0.00621 -0.01417 0.09728 -0.00235 -0.03599 -0.00021 79 -0.00011 0.00672 -0.03649 0.00086 0.01253 0.00038 80 0.01306 0.00984 0.00269 -0.00013 -0.00744 0.00150 81 -0.00413 0.00950 -0.07149 0.00178 0.02733 0.00014 82 0.00081 0.00508 -0.03608 0.00095 0.01422 0.00027 83 0.01477 0.00062 0.00635 0.00074 0.00975 0.00154 84 -0.00057 0.00922 -0.07145 0.00177 0.02663 0.00014 85 -0.00507 -0.00245 0.04689 -0.00172 -0.02787 -0.00057 86 -0.00123 -0.00062 -0.00530 0.00012 0.00245 -0.00061 87 -0.00026 -0.01246 0.09742 -0.00232 -0.03457 -0.00028 88 0.00761 -0.03053 0.19969 -0.00412 -0.05977 0.00049 89 0.01170 0.02011 -0.02415 -0.00044 -0.01591 0.00068 90 0.00669 -0.04779 0.36918 -0.00953 -0.14509 -0.00183 91 0.01090 -0.03593 0.19879 -0.00400 -0.05621 -0.00085 92 0.01568 -0.00278 -0.01348 0.00184 0.02987 0.00134 93 0.01597 -0.04693 0.36780 -0.00933 -0.14443 -0.00077 94 0.00312 0.00451 -0.01573 0.00006 -0.00155 0.00028 95 -0.00332 -0.00122 0.00118 -0.00008 -0.00075 -0.00018 96 -0.00409 0.00113 -0.02092 0.00076 0.01340 -0.00006 97 -0.00537 0.00452 -0.01509 0.00002 -0.00059 -0.00043 98 -0.00195 -0.00167 0.00174 0.00001 0.00092 -0.00004 99 0.00366 0.00047 -0.02139 0.00077 0.01247 0.00041 49 50 51 52 53 54 Frequency 952.08 961.64 965.76 969.80 987.06 990.90 1 -0.00416 -0.00527 -0.00658 -0.02204 -0.00034 0.01078 2 -0.00022 -0.00189 -0.00008 -0.00541 -0.00019 -0.00069 3 0.03334 -0.00050 -0.00108 -0.00232 -0.00013 -0.09605 4 -0.01012 0.00271 0.00554 0.01252 0.00016 -0.00807 5 0.00082 -0.00105 -0.00428 -0.00156 -0.00020 0.00011 6 0.08492 -0.00071 0.00228 0.00077 0.00010 0.07009 7 0.00959 0.00279 0.00166 0.00735 0.00027 0.00344 8 -0.00039 0.00001 0.00032 0.00210 0.00005 0.00003 9 -0.07902 0.00137 -0.00136 0.00183 -0.00000 -0.02717 10 -0.00108 -0.00987 -0.01706 -0.04994 -0.00030 0.00103 11 -0.00010 -0.00281 -0.00355 -0.01692 -0.00007 -0.00019 12 0.01024 -0.00217 -0.00055 -0.00727 -0.00004 -0.00942 13 -0.00394 0.00890 0.01531 0.04233 0.00032 0.00021 14 0.00055 -0.00492 -0.01053 -0.02699 -0.00017 -0.00019 15 0.03500 0.00110 0.00210 0.00565 0.00005 -0.00030 16 0.01056 0.00263 0.00224 0.01571 -0.00004 -0.00754 17 -0.00057 0.00086 0.00204 0.00471 0.00011 0.00049 18 -0.08756 0.00075 -0.00028 0.00180 0.00005 0.06551 19 0.05765 0.00400 0.00971 0.02507 0.00035 0.05134 20 -0.00143 -0.00051 -0.00351 0.00271 -0.00019 -0.00190 21 -0.50078 0.00596 -0.00750 0.00617 -0.00044 -0.44007 22 -0.05137 0.00508 0.00378 0.01628 0.00040 -0.02341 23 0.00112 0.00996 0.02057 0.05860 0.00104 0.00216 24 0.44175 -0.00444 0.00759 -0.00264 0.00029 0.20445 25 -0.05332 0.00569 0.00626 0.02957 0.00014 0.04810 26 0.00231 0.01793 0.02974 0.09001 0.00117 -0.00083 27 0.46589 -0.00207 0.00363 0.00270 -0.00038 -0.41553 28 0.02063 -0.00902 -0.01383 -0.04034 -0.00064 -0.06836 29 -0.00121 0.00084 0.00510 0.00839 -0.00003 0.00262 30 -0.18048 -0.00145 0.00004 -0.00564 0.00051 0.58431 31 0.00011 -0.03205 -0.04970 -0.13746 -0.00094 -0.00028 32 -0.00033 0.00438 0.00871 0.01234 0.00023 -0.00014 33 -0.00579 -0.00297 -0.00752 -0.01472 -0.00013 0.00029 34 -0.00039 0.00592 0.00526 0.02148 0.00010 0.00011 35 0.00029 0.02171 0.03218 0.07995 0.00067 0.00018 36 0.00372 -0.00399 0.01454 -0.00232 0.00013 -0.00130 37 0.00146 0.02847 0.04663 0.12390 0.00090 -0.00018 38 0.00005 -0.00718 -0.01467 -0.03387 -0.00014 0.00022 39 -0.01138 0.00440 0.00266 0.01551 0.00009 0.00291 40 -0.00012 -0.02910 -0.04121 -0.12346 -0.00073 -0.00047 41 -0.00098 -0.01854 -0.03326 -0.07199 -0.00083 -0.00004 42 -0.00102 0.00660 -0.03134 -0.01749 -0.00016 0.00230 43 -0.00011 0.00082 0.00756 0.00486 -0.00008 -0.00017 44 0.00016 0.01622 0.02154 0.05637 0.00014 0.00023 45 0.00084 0.00678 -0.02177 0.00751 -0.00027 0.00060 46 0.00061 0.06512 -0.01323 -0.03266 -0.00003 0.00015 47 -0.00032 -0.05700 -0.01648 0.01359 -0.00044 -0.00002 48 -0.00149 -0.01366 0.09253 -0.03695 0.00009 -0.00098 49 -0.00061 0.00887 0.01497 -0.06339 0.00044 -0.00017 50 0.00007 -0.01504 -0.01829 -0.02222 -0.00027 -0.00005 51 0.00188 0.03780 -0.09803 0.01201 0.00002 0.00074 52 0.00028 0.01280 -0.00220 -0.00054 -0.00004 -0.00001 53 0.00033 0.07813 0.02245 -0.01346 0.00037 0.00004 54 -0.00071 -0.00714 0.01864 -0.00468 0.00008 -0.00001 55 -0.00041 -0.02531 0.01361 0.04703 -0.00009 0.00009 56 -0.00012 -0.01024 -0.01432 -0.03309 -0.00037 -0.00010 57 0.00120 -0.00108 -0.00579 0.01866 -0.00074 -0.00045 58 -0.00002 -0.06849 -0.01795 0.04309 -0.00027 0.00008 59 -0.00017 -0.04271 -0.00977 0.00235 -0.00025 -0.00009 60 -0.00098 -0.02096 0.01102 0.00337 0.00086 0.00021 61 -0.00107 -0.05419 0.02022 0.03909 0.00104 0.00059 62 -0.00011 -0.10364 -0.03044 -0.01213 0.00023 -0.00054 63 0.00299 0.01712 -0.10226 0.06055 -0.00436 -0.00093 64 -0.00216 -0.01709 0.14508 -0.09913 -0.00045 -0.00190 65 -0.00041 -0.09001 -0.04529 0.00114 -0.00149 -0.00010 66 0.00707 0.17780 -0.47499 0.12671 -0.00078 0.00526 67 0.00259 0.08390 -0.14686 -0.00804 0.00009 0.00120 68 -0.00023 -0.05113 -0.02330 -0.05412 0.00021 -0.00038 69 -0.00996 -0.17239 0.53969 -0.16396 0.00079 -0.00401 70 0.00104 -0.03744 -0.01027 0.04053 -0.00180 -0.00076 71 -0.00074 -0.03488 -0.01664 -0.06158 -0.00083 -0.00025 72 -0.00533 -0.04205 0.06855 -0.01664 0.00366 0.00204 73 0.00052 0.02287 -0.01976 0.00358 -0.00016 0.00010 74 0.00044 0.11540 0.03264 -0.03063 0.00109 0.00009 75 -0.00004 -0.00233 0.00186 -0.00071 -0.00001 -0.00001 76 -0.00005 0.00740 0.00768 -0.00394 -0.00393 0.00000 77 0.00029 0.05902 0.01142 -0.01279 0.00074 0.00009 78 0.00001 -0.00229 -0.00099 0.00014 -0.00784 -0.00000 79 -0.00010 -0.01644 -0.00393 0.00373 0.04798 -0.00006 80 -0.00055 -0.10422 -0.02200 0.02425 -0.00488 -0.00010 81 0.00003 0.00349 -0.00082 -0.00082 0.09135 -0.00008 82 -0.00003 -0.00770 -0.00242 0.00230 -0.04825 0.00005 83 -0.00030 -0.10099 -0.03205 0.02746 0.00439 -0.00008 84 0.00003 0.00006 -0.00124 0.00096 -0.09158 0.00010 85 -0.00008 0.00184 0.00668 -0.00257 0.00435 -0.00003 86 0.00015 0.05666 0.01982 -0.01573 -0.00024 0.00005 87 0.00000 0.00072 0.00109 0.00013 0.00804 -0.00001 88 -0.00020 -0.09816 -0.03338 0.03169 -0.27887 0.00019 89 -0.00051 -0.01862 0.01580 -0.00577 0.02422 -0.00006 90 0.00002 0.05017 0.02866 -0.01592 -0.53669 0.00057 91 0.00060 0.09985 0.01435 -0.02475 0.27922 -0.00012 92 0.00017 -0.02877 -0.02359 0.01162 -0.02950 0.00008 93 -0.00040 -0.05991 -0.00622 0.00976 0.53826 -0.00066 94 -0.00019 -0.02333 -0.00132 0.00339 0.00144 -0.00004 95 0.00001 0.00353 0.00173 -0.00049 -0.00006 -0.00000 96 0.00010 0.01276 0.00041 -0.00153 0.00305 0.00002 97 -0.00003 0.01938 0.01141 -0.00649 -0.00141 0.00000 98 0.00004 -0.00084 -0.00227 0.00138 0.00018 0.00000 99 0.00002 -0.01014 -0.00717 0.00361 -0.00313 0.00001 55 56 57 58 59 60 Frequency 1007.26 1028.42 1038.78 1042.35 1082.28 1099.04 1 -0.00217 0.10406 0.01067 0.00248 -0.00227 0.01490 2 -0.00105 0.06964 0.00653 0.00130 -0.00240 0.01193 3 0.00024 0.01148 0.00123 0.00025 -0.00026 0.00166 4 0.00184 -0.07978 -0.01057 -0.00179 -0.00304 0.01319 5 -0.00196 0.09889 0.01240 0.00246 0.00233 -0.00934 6 0.00023 -0.00947 -0.00126 -0.00025 -0.00036 0.00157 7 0.00092 -0.06150 -0.00452 -0.00063 0.00421 -0.02082 8 0.00076 -0.04970 -0.00676 -0.00195 -0.00107 -0.00219 9 -0.00032 -0.00704 -0.00056 -0.00001 0.00044 -0.00212 10 -0.00172 0.00907 -0.00390 -0.00038 -0.00367 0.01900 11 -0.00014 -0.00944 -0.00330 0.00010 -0.00194 0.01678 12 -0.00013 0.00112 -0.00054 -0.00016 -0.00029 0.00113 13 0.00134 -0.01334 0.00044 0.00042 -0.00333 0.02081 14 -0.00067 -0.00613 -0.00092 -0.00048 0.00748 -0.03393 15 0.00133 -0.00162 0.00035 -0.00005 -0.00052 0.00314 16 -0.00072 0.04726 0.00796 0.00049 0.00512 -0.02725 17 0.00104 -0.06437 -0.00819 -0.00166 -0.00205 0.00598 18 -0.00078 0.00598 0.00087 0.00016 0.00064 -0.00333 19 0.00388 -0.20359 -0.02712 -0.00612 -0.00501 0.01961 20 -0.00136 0.06138 0.00721 0.00102 0.00160 -0.00688 21 0.00083 -0.02435 -0.00302 -0.00043 -0.00063 0.00219 22 0.00185 -0.11966 -0.01169 -0.00208 0.00296 -0.02221 23 0.00782 -0.37970 -0.04701 -0.01128 -0.00824 -0.01521 24 0.00168 -0.01246 -0.00113 -0.00070 0.00062 -0.00374 25 -0.00006 0.00200 0.00245 -0.00061 0.00240 -0.01629 26 0.00897 -0.40881 -0.05003 -0.01028 -0.02121 0.08407 27 0.00319 0.00092 0.00109 -0.00048 0.00011 -0.00151 28 -0.00369 0.20513 0.02118 0.00647 -0.00907 0.06294 29 0.00019 0.00243 -0.00032 -0.00155 0.00284 -0.02496 30 -0.00284 0.02539 0.00226 0.00087 -0.00100 0.00756 31 -0.00418 -0.01634 -0.02097 0.00246 -0.02079 0.07688 32 0.00095 0.00496 0.01102 -0.00131 0.01238 -0.04608 33 -0.00192 -0.00185 -0.00225 0.00028 -0.00244 0.00898 34 -0.00031 0.00339 0.00786 -0.00404 0.01482 -0.06898 35 0.00226 0.01887 -0.00393 0.00602 -0.01480 0.08767 36 0.01148 0.00053 0.00071 -0.00009 0.00169 -0.00754 37 0.00363 0.01808 0.01820 0.00319 0.01729 -0.06235 38 -0.00124 -0.00304 0.00310 0.00119 0.00394 -0.01299 39 -0.00151 0.00215 0.00199 0.00037 0.00211 -0.00769 40 -0.00462 -0.01727 -0.02718 0.00777 -0.03581 0.15836 41 0.00138 0.00692 0.03481 -0.02640 0.07481 -0.39933 42 0.00064 -0.00369 -0.00384 0.00275 -0.00444 0.02472 43 0.00513 0.00232 0.00304 -0.01201 0.00034 -0.00308 44 -0.00150 0.02084 -0.01320 0.00476 -0.02800 0.11900 45 -0.02276 -0.00055 0.00205 -0.00359 0.00134 -0.00715 46 0.00432 0.00860 -0.10654 -0.01178 0.01201 -0.00969 47 -0.00281 -0.00263 0.02694 -0.01157 -0.02219 -0.00445 48 -0.01979 0.00195 -0.02822 -0.00417 0.00429 -0.00190 49 -0.00125 -0.02468 0.11165 0.03554 0.02491 -0.01912 50 0.00116 -0.00797 0.00087 -0.00277 0.00584 -0.01990 51 0.02408 -0.00602 0.02567 0.02551 0.00630 -0.00474 52 -0.00333 0.00039 0.00245 -0.01329 0.01005 -0.01153 53 -0.00000 0.00156 -0.00897 -0.00106 0.05711 0.01296 54 0.00289 0.00042 0.00844 -0.04793 -0.00059 -0.00254 55 0.02316 0.02249 -0.11546 -0.00260 -0.02566 0.02614 56 -0.00506 -0.01207 0.03068 -0.00030 0.01849 -0.05881 57 -0.08814 0.00476 -0.03510 0.02016 -0.00683 0.00875 58 -0.02521 -0.00953 0.10249 0.03244 -0.02332 0.03880 59 0.00689 -0.00106 -0.00264 0.01277 -0.01927 0.00423 60 0.11087 -0.00049 0.02883 0.00042 -0.00561 0.01126 61 0.16869 -0.00790 0.18828 0.01512 -0.01409 0.08081 62 -0.00188 0.00414 -0.19729 0.02964 -0.04921 -0.07790 63 -0.63546 -0.01463 0.05031 0.04658 -0.00086 0.01695 64 -0.03415 0.01453 -0.20726 -0.06569 0.01616 -0.13888 65 -0.00876 0.00932 -0.12639 -0.08798 -0.02250 -0.18394 66 0.08836 0.00696 -0.06872 -0.00881 0.00112 -0.03297 67 0.03593 -0.02922 0.17876 0.07694 0.05474 -0.01583 68 -0.00610 0.00346 -0.18190 -0.04552 -0.06143 -0.03005 69 -0.10616 -0.01315 0.09614 -0.05117 0.02289 -0.00488 70 -0.13041 0.02899 -0.22984 0.01090 -0.05045 -0.06635 71 0.01626 0.00044 -0.12124 -0.03186 -0.01227 -0.19336 72 0.48514 0.01946 -0.05698 -0.10120 -0.01954 -0.00890 73 -0.02027 0.00033 0.02643 -0.14178 0.00258 0.00014 74 0.00251 -0.00036 0.00884 0.02060 0.04148 0.01864 75 0.00654 -0.00031 -0.01335 0.07364 0.00034 0.00265 76 0.00193 0.00016 0.00334 -0.00873 -0.00573 0.01118 77 -0.00704 0.00013 0.02501 -0.07910 -0.02244 0.02202 78 0.00020 0.00011 -0.00252 0.00179 0.00149 -0.00477 79 0.00144 0.00003 -0.00875 0.02842 0.03375 0.00006 80 0.00584 0.00016 -0.02440 0.05892 0.02399 -0.01319 81 -0.00184 0.00010 0.00388 -0.01225 -0.01683 -0.00089 82 0.00073 -0.00006 -0.00168 0.01432 -0.02573 -0.01126 83 -0.00499 0.00051 -0.00294 -0.07178 0.02664 0.01012 84 -0.00012 -0.00005 0.00045 -0.01171 0.01520 0.00657 85 0.00376 -0.00017 -0.00150 0.00994 -0.00076 0.00349 86 0.00489 -0.00030 -0.00200 0.08562 -0.01567 -0.01140 87 -0.00093 -0.00011 0.00213 0.00113 -0.00042 -0.00187 88 -0.00742 0.00068 -0.02338 -0.12907 0.40144 0.10262 89 0.02028 -0.00132 -0.00891 0.24935 -0.40177 -0.13430 90 0.01123 -0.00193 0.01441 0.07818 -0.22648 -0.05991 91 -0.01731 0.00010 0.07812 -0.15551 -0.49502 -0.08363 92 -0.01723 0.00009 0.05503 -0.19925 -0.30753 -0.04090 93 0.00525 0.00156 -0.04044 0.06883 0.23930 0.04065 94 0.00605 -0.00020 -0.01120 0.04244 0.01891 0.00185 95 0.00055 0.00006 -0.00159 0.01074 -0.00603 -0.00512 96 -0.00361 0.00014 0.00565 -0.02166 -0.01017 -0.00107 97 0.00408 -0.00005 -0.00359 0.04046 -0.01853 -0.00175 98 -0.00193 0.00014 0.00277 -0.02119 -0.00281 0.00172 99 -0.00217 -0.00001 0.00214 -0.02249 0.00968 0.00101 61 62 63 64 65 66 Frequency 1129.84 1139.57 1153.92 1173.26 1209.05 1228.40 1 0.00850 0.04650 0.00070 0.05151 -0.00082 -0.00250 2 -0.00023 -0.03126 0.00465 -0.02057 -0.00106 0.00180 3 0.00100 0.00556 0.00007 0.00606 -0.00009 -0.00029 4 0.00643 0.04232 -0.00612 -0.06234 0.00049 0.00110 5 0.00056 0.01940 -0.00156 -0.00621 0.00342 0.00870 6 0.00076 0.00490 -0.00071 -0.00725 0.00004 0.00008 7 -0.01522 -0.08713 0.00245 0.00158 -0.00102 -0.00477 8 -0.00170 -0.02952 0.00613 0.01579 -0.00002 -0.00193 9 -0.00177 -0.01011 0.00024 0.00006 -0.00019 -0.00062 10 0.00739 0.03004 -0.00148 -0.02510 -0.00205 -0.00616 11 -0.00095 -0.01471 -0.00469 -0.02979 -0.00932 -0.02024 12 0.00086 0.00372 0.00004 -0.00242 -0.00017 -0.00013 13 0.00851 0.03705 -0.00043 0.01454 -0.00504 -0.00253 14 -0.01077 -0.00529 -0.01133 -0.03591 -0.00022 -0.00160 15 0.00133 0.00445 0.00025 0.00202 -0.00049 -0.00049 16 -0.01203 -0.07169 0.00577 0.00860 0.00246 0.00418 17 0.00670 0.05093 -0.00348 0.00344 0.00294 -0.00011 18 -0.00155 -0.00861 0.00058 0.00092 0.00027 0.00048 19 0.03683 0.34158 -0.05413 -0.54030 0.04110 0.04249 20 0.01250 0.13511 -0.01955 -0.18558 0.01909 0.02510 21 0.00411 0.03921 -0.00627 -0.06160 0.00487 0.00498 22 -0.01953 -0.14081 0.01301 0.05931 -0.00330 -0.00056 23 -0.02355 -0.32926 0.07219 0.38672 -0.01048 0.03290 24 -0.00189 -0.01449 0.00134 0.00523 -0.00024 0.00005 25 -0.00301 -0.02494 0.00806 0.05360 0.00167 0.00419 26 0.07143 0.40163 0.00683 0.29858 -0.00280 -0.00252 27 -0.00007 -0.00485 0.00135 0.00528 0.00032 0.00051 28 0.05163 0.34696 -0.00490 0.40730 -0.02069 -0.01855 29 -0.03359 -0.26549 0.00957 -0.29353 0.01438 0.01462 30 0.00618 0.04187 -0.00075 0.04848 -0.00254 -0.00234 31 0.00953 -0.03332 0.01450 0.00962 -0.00088 0.00794 32 -0.01102 -0.01506 -0.00683 0.01614 0.00687 -0.00812 33 0.00125 -0.00363 0.00184 0.00057 -0.00005 0.00094 34 -0.00702 0.00094 0.00037 0.00393 0.00741 0.00574 35 0.00942 -0.01174 0.00187 -0.00884 -0.02497 -0.00445 36 -0.00207 -0.00042 -0.00154 0.00064 0.00117 0.00029 37 -0.02009 0.00605 -0.02375 0.00053 0.00083 -0.00576 38 0.00008 0.03806 -0.00610 0.02929 0.00443 -0.00384 39 -0.00244 0.00053 -0.00278 -0.00021 0.00002 -0.00057 40 0.01527 -0.05710 0.01288 -0.01144 -0.01729 -0.01632 41 -0.03123 0.08340 0.01072 0.11203 0.07703 0.11081 42 -0.00028 -0.00829 -0.00297 0.00362 0.00220 -0.00651 43 0.02436 0.00321 0.03605 -0.00186 -0.00316 0.00447 44 0.02525 -0.02238 0.03232 0.00486 0.00485 0.02062 45 0.00654 0.00242 0.00796 -0.00045 -0.00059 0.00088 46 -0.01437 -0.00133 -0.01766 -0.00026 -0.03934 -0.00924 47 0.03470 -0.00189 0.05435 -0.00658 -0.01912 0.06711 48 -0.00623 -0.00049 -0.00790 0.00046 -0.00952 -0.00559 49 -0.03219 0.00548 -0.03581 0.00072 -0.01360 -0.00064 50 -0.02562 0.00338 -0.05890 0.00411 0.02974 -0.05361 51 -0.01377 0.00256 -0.00295 -0.00033 -0.00668 0.00241 52 0.02841 0.00133 0.02045 -0.00154 -0.01210 -0.01822 53 -0.00253 0.00002 -0.00217 -0.00273 -0.08885 -0.13203 54 0.02578 -0.00332 -0.00638 0.00000 0.00053 0.00068 55 -0.00879 -0.00513 0.00312 0.00215 0.02487 -0.01175 56 0.01673 0.00989 0.05125 -0.00614 0.01693 -0.04360 57 -0.01007 -0.00044 0.00220 0.00076 0.00700 -0.00185 58 -0.01423 -0.00749 -0.02152 0.00184 0.03621 0.02365 59 -0.02793 -0.00073 -0.04669 0.00533 -0.01052 0.04952 60 -0.00162 -0.00221 -0.00210 0.00018 0.01100 0.00387 61 0.06766 -0.01786 0.13464 -0.00772 0.14233 -0.08902 62 -0.22190 0.02002 -0.42175 0.02914 -0.25520 0.32856 63 0.01604 -0.00260 0.04116 -0.00232 0.04081 -0.03047 64 0.04245 0.02117 0.10493 -0.01373 -0.20845 0.14494 65 0.12606 0.02980 0.24675 -0.02824 -0.26829 0.30222 66 0.01283 0.00629 0.03380 -0.00638 -0.05830 0.03812 67 -0.00459 0.01461 0.09758 -0.01503 -0.20435 0.03160 68 -0.12437 -0.01389 -0.38034 0.04160 0.48522 -0.14685 69 0.03503 -0.00102 0.01724 -0.00376 -0.07033 0.01152 70 0.03728 0.01768 0.22208 -0.01215 0.26130 -0.03728 71 0.10195 0.03994 0.35528 -0.02689 0.34126 -0.08874 72 0.04547 -0.00350 0.03411 -0.00197 0.05992 -0.00690 73 0.11789 -0.02161 -0.07461 0.00273 0.00362 0.00217 74 -0.01388 0.00098 0.00982 0.00069 0.02431 0.01965 75 -0.06029 0.01030 0.03262 -0.00101 -0.00050 -0.00010 76 -0.06360 0.00890 0.02752 0.00028 0.01985 0.03438 77 -0.08666 0.01044 0.03203 0.00183 0.05407 0.09185 78 0.02699 -0.00398 -0.01302 -0.00003 -0.00520 -0.01355 79 0.03881 -0.00567 -0.01414 0.00069 0.00509 0.00779 80 0.05418 -0.00674 -0.02094 -0.00070 -0.02665 -0.04063 81 -0.01694 0.00261 0.00624 -0.00039 -0.00434 -0.00619 82 0.02421 -0.00294 -0.00932 -0.00039 -0.01115 -0.01723 83 -0.06309 0.00961 0.02333 -0.00178 -0.02480 -0.03757 84 -0.01559 0.00192 0.00561 0.00012 0.00487 0.00714 85 -0.04225 0.00671 0.01897 -0.00098 -0.00698 -0.01184 86 0.10247 -0.01569 -0.03677 0.00380 0.05702 0.09662 87 0.02540 -0.00412 -0.01220 0.00087 0.00441 0.01126 88 -0.05680 0.00272 0.01502 0.00382 0.05583 0.08071 89 0.17050 -0.01713 -0.05675 -0.00436 -0.08927 -0.13033 90 0.03703 -0.00219 -0.01048 -0.00197 -0.03414 -0.04783 91 -0.10552 0.01771 0.02597 -0.00564 -0.07407 -0.10657 92 -0.16093 0.02504 0.04917 -0.00557 -0.07256 -0.10539 93 0.04790 -0.00782 -0.00872 0.00227 0.03530 0.04971 94 -0.02373 0.00443 0.01470 -0.00073 -0.00273 -0.00617 95 0.01910 -0.00246 -0.00658 -0.00026 -0.00935 -0.01370 96 0.01330 -0.00245 -0.00801 0.00037 0.00072 0.00249 97 -0.02686 0.00470 0.01574 -0.00033 0.00030 0.00278 98 -0.01318 0.00178 0.00278 -0.00041 -0.00946 -0.01480 99 0.01351 -0.00240 -0.00827 0.00014 -0.00044 -0.00215 67 68 69 70 71 72 Frequency 1250.75 1253.86 1298.97 1316.38 1332.97 1340.47 1 -0.00538 0.00200 -0.00429 -0.02422 0.01527 0.06930 2 0.00935 0.02993 0.06700 0.01407 -0.00335 -0.01964 3 -0.00063 0.00015 -0.00086 -0.00286 0.00178 0.00810 4 -0.00135 -0.01194 0.04583 0.01017 -0.00490 -0.02581 5 0.04238 -0.02349 0.02923 0.03398 -0.01178 -0.03668 6 -0.00037 -0.00134 0.00523 0.00102 -0.00052 -0.00285 7 -0.02270 -0.05402 -0.00800 -0.01181 0.00272 0.01171 8 -0.01426 0.03854 -0.03521 -0.05063 0.02409 0.09190 9 -0.00295 -0.00632 -0.00088 -0.00136 0.00025 0.00105 10 -0.03105 0.11715 -0.09356 -0.04666 0.01734 0.05451 11 -0.10775 -0.00345 -0.00889 -0.05322 0.01422 0.03122 12 -0.00163 0.01368 -0.01112 -0.00484 0.00191 0.00638 13 -0.01343 0.10998 0.05473 0.04591 -0.01545 -0.06377 14 -0.02396 -0.06212 -0.14055 -0.00370 -0.01626 -0.08129 15 -0.00175 0.01340 0.00775 0.00556 -0.00166 -0.00679 16 0.02032 -0.06006 0.00624 0.00154 -0.00206 -0.00592 17 0.00140 -0.01495 -0.08495 -0.00732 -0.00183 -0.00168 18 0.00232 -0.00701 0.00109 0.00014 -0.00025 -0.00081 19 0.22252 0.04621 -0.02926 0.11549 -0.04230 -0.13101 20 0.13165 -0.00007 0.00421 0.07639 -0.02648 -0.07774 21 0.02602 0.00525 -0.00346 0.01350 -0.00489 -0.01497 22 -0.00107 -0.00840 -0.01768 0.02106 -0.01181 -0.04262 23 0.16574 0.34523 -0.08166 0.17617 -0.07142 -0.25668 24 0.00028 -0.00249 -0.00181 0.00214 -0.00117 -0.00416 25 0.02367 -0.11104 0.06338 -0.01128 0.00691 0.02856 26 0.00808 -0.35173 0.25862 -0.09951 0.05825 0.22680 27 0.00278 -0.01095 0.00663 -0.00048 0.00063 0.00290 28 -0.08742 -0.04073 -0.17561 0.04915 -0.05079 -0.23549 29 0.07581 0.06258 0.20635 -0.04121 0.04784 0.21768 30 -0.01081 -0.00558 -0.02124 0.00591 -0.00611 -0.02831 31 0.03972 -0.04948 0.02026 0.03375 -0.01215 -0.02432 32 -0.00274 -0.06602 0.06206 0.01379 -0.00592 -0.03479 33 0.00446 -0.00519 0.00140 0.00317 -0.00132 -0.00288 34 0.03211 -0.02340 0.02531 -0.05767 0.01706 0.00669 35 -0.05248 0.00245 0.01063 0.03569 -0.01719 -0.04362 36 0.00369 -0.00394 0.00320 -0.00535 0.00191 0.00201 37 -0.02767 -0.00059 -0.03429 0.03135 -0.00539 0.02440 38 0.00617 0.09229 0.08051 0.03331 0.00545 0.05257 39 -0.00300 -0.00058 -0.00502 0.00299 -0.00072 0.00219 40 -0.07943 -0.08127 0.06143 0.04285 -0.01910 -0.05439 41 0.55217 0.05720 -0.11722 -0.01281 0.01822 0.08186 42 -0.00246 -0.00941 0.01177 0.00629 -0.00156 -0.00665 43 0.00931 0.02267 0.03436 -0.13987 0.01311 -0.06948 44 0.11363 -0.01521 -0.04178 -0.03098 0.01334 0.03547 45 -0.00026 0.00772 0.01053 -0.03661 0.00360 -0.01812 46 0.00597 -0.01285 -0.01680 0.04871 0.00722 0.03358 47 -0.00888 -0.00931 -0.01535 0.02926 0.01291 0.03363 48 0.00287 -0.00334 -0.00415 0.01202 0.00179 0.00780 49 -0.02148 -0.00276 -0.00209 0.05340 0.00084 0.02040 50 -0.01540 0.01237 0.02038 -0.04589 -0.00565 -0.04484 51 -0.00589 -0.00096 -0.00110 0.01496 0.00023 0.00604 52 0.00725 0.01205 0.01861 -0.08611 -0.02866 -0.05811 53 0.03271 -0.00218 -0.00492 0.01032 0.00460 0.00751 54 0.00006 0.00182 0.00334 -0.01609 -0.00900 -0.01049 55 0.02202 -0.01006 -0.02110 0.04233 0.00770 0.03971 56 -0.02956 -0.00322 -0.00190 0.05679 -0.00042 0.02910 57 0.00692 -0.00220 -0.00498 0.00745 0.00203 0.00825 58 -0.00875 -0.01004 -0.01101 0.04599 0.00102 0.01792 59 0.02221 0.00541 0.00166 -0.06505 -0.00888 -0.02781 60 -0.00291 -0.00287 -0.00305 0.01460 0.00057 0.00572 61 0.04518 -0.02485 -0.05178 0.05169 -0.03301 0.02614 62 -0.09760 0.03906 0.09483 -0.07918 0.07344 -0.04460 63 0.01120 -0.00656 -0.01399 0.01622 -0.01057 0.00776 64 -0.08567 -0.01349 -0.00119 0.13410 -0.06794 0.01158 65 -0.14647 -0.01062 0.00850 0.14845 -0.09776 -0.00081 66 -0.03282 -0.00242 0.00196 0.03293 -0.01721 0.00379 67 -0.01065 0.00089 0.00698 -0.00735 0.03308 -0.00583 68 -0.04629 0.00337 -0.00079 0.11043 -0.08525 0.01890 69 0.00114 -0.00019 0.00131 -0.00041 0.01229 0.00085 70 -0.08454 0.01101 0.02676 -0.00459 0.04475 -0.03825 71 -0.18084 0.02683 0.06658 -0.00734 0.05077 -0.08059 72 -0.01370 0.00020 0.00112 0.00633 0.01073 -0.00106 73 -0.00196 -0.00299 -0.00305 0.01666 0.00027 0.01064 74 -0.00160 0.00054 0.00462 0.00340 -0.00086 -0.00311 75 0.00062 0.00142 0.00154 -0.00649 0.00166 -0.00474 76 -0.00617 0.00023 -0.00087 -0.00516 -0.01407 0.00362 77 -0.01777 -0.00017 -0.00218 -0.00714 -0.02395 0.00727 78 0.00234 -0.00013 0.00035 0.00258 0.00591 -0.00149 79 -0.00158 -0.00001 0.00024 -0.00352 -0.02833 0.00676 80 0.00760 -0.00073 -0.00213 0.01867 0.12052 -0.02633 81 0.00125 0.00002 -0.00018 0.00245 0.02076 -0.00499 82 0.00314 0.00014 0.00100 -0.00671 -0.05526 0.01254 83 0.00717 0.00077 0.00234 -0.01525 -0.10994 0.02378 84 -0.00131 -0.00000 -0.00033 0.00252 0.02325 -0.00551 85 0.00199 0.00041 0.00123 -0.00081 -0.00824 0.00101 86 -0.01901 -0.00023 -0.00267 -0.00276 0.02690 -0.00565 87 -0.00155 -0.00023 -0.00090 0.00010 0.00563 -0.00074 88 -0.01344 -0.00197 -0.00737 0.04630 0.33596 -0.07323 89 0.02204 0.00158 0.00684 -0.03889 -0.30161 0.06614 90 0.00744 0.00126 0.00449 -0.02627 -0.19052 0.04103 91 0.01804 -0.00218 -0.00612 0.05955 0.39624 -0.08758 92 0.01830 -0.00083 -0.00264 0.03224 0.21118 -0.04733 93 -0.00764 0.00104 0.00294 -0.03034 -0.19619 0.04295 94 0.00121 0.00064 0.00092 -0.00030 0.01617 -0.00626 95 0.00289 -0.00016 0.00008 0.00034 -0.00747 0.00231 96 -0.00048 -0.00037 -0.00051 0.00030 -0.00874 0.00349 97 0.00061 0.00053 -0.00006 -0.00173 0.01758 -0.00613 98 0.00339 -0.00001 0.00013 0.00114 0.00337 -0.00087 99 -0.00029 -0.00031 0.00003 0.00121 -0.00908 0.00329 73 74 75 76 77 78 Frequency 1345.68 1386.38 1392.32 1421.51 1458.48 1476.76 1 0.01408 0.06689 -0.00660 -0.03331 0.02618 0.03394 2 -0.00667 -0.04378 0.00286 0.00867 -0.00368 0.03517 3 0.00166 0.00794 -0.00076 -0.00389 0.00305 0.00378 4 -0.00457 -0.08060 0.01159 0.09611 0.00564 -0.03897 5 -0.00294 0.00015 -0.00103 0.03066 0.03053 0.02128 6 -0.00052 -0.00937 0.00134 0.01099 0.00052 -0.00459 7 0.00467 0.01972 -0.00307 -0.02536 -0.02159 -0.02377 8 0.01314 0.02194 0.00139 -0.01570 -0.03357 -0.07564 9 0.00050 0.00224 -0.00034 -0.00296 -0.00235 -0.00241 10 0.00051 0.00213 0.00426 -0.01623 0.03667 0.09940 11 0.00183 -0.08123 0.01340 0.04959 -0.00801 0.01915 12 0.00021 0.00077 0.00057 -0.00109 0.00471 0.01116 13 -0.01511 -0.07491 0.00309 0.01243 -0.04268 -0.06792 14 -0.01767 -0.04952 0.01008 0.05300 0.03244 0.03999 15 -0.00177 -0.00839 0.00014 0.00075 -0.00524 -0.00840 16 0.00132 0.01599 -0.00174 -0.01127 -0.00665 -0.00259 17 0.00244 0.06225 -0.00796 -0.06414 -0.04672 -0.09526 18 0.00012 0.00149 -0.00016 -0.00099 -0.00056 0.00020 19 -0.01935 0.18792 -0.04045 -0.28001 -0.02719 0.14800 20 -0.00876 0.10417 -0.02112 -0.11236 0.02301 0.10035 21 -0.00214 0.02154 -0.00468 -0.03187 -0.00328 0.01667 22 -0.00517 0.02452 -0.00617 -0.04267 0.00173 0.04262 23 -0.04887 0.06218 -0.01803 -0.10462 0.13024 0.33072 24 -0.00048 0.00246 -0.00061 -0.00403 -0.00014 0.00339 25 0.00760 0.01066 0.00064 0.01305 0.02627 0.05741 26 0.04308 0.01576 0.01031 0.12121 0.18928 0.31049 27 0.00073 0.00161 -0.00011 0.00072 0.00205 0.00471 28 -0.05174 -0.09565 0.00436 -0.08188 -0.11008 -0.05282 29 0.04490 0.08543 -0.00606 0.04409 0.10540 0.11272 30 -0.00620 -0.01144 0.00054 -0.00966 -0.01324 -0.00673 31 0.00902 0.04351 -0.00441 0.03311 0.01624 -0.03750 32 -0.01500 0.01496 -0.01221 -0.09603 -0.03946 0.00123 33 0.00098 0.00440 -0.00032 0.00447 0.00238 -0.00374 34 -0.03028 -0.10740 0.00993 -0.08730 -0.03836 0.07775 35 0.01064 0.06387 -0.00650 0.02929 0.08823 0.03142 36 -0.00270 -0.01406 0.00115 -0.01184 -0.00812 0.01041 37 0.02600 0.06827 -0.00660 0.05413 0.01548 -0.02837 38 0.01626 0.01734 -0.00687 0.00056 -0.02529 -0.02659 39 0.00310 0.00812 -0.00065 0.00694 0.00231 -0.00314 40 0.00541 0.05198 -0.01391 -0.06662 -0.01930 -0.01364 41 0.00607 -0.00661 0.03167 0.36044 0.13691 -0.10859 42 -0.00333 0.01200 -0.00423 -0.00674 -0.00218 -0.00817 43 -0.03790 0.02740 0.00209 -0.01279 0.06577 -0.04215 44 -0.00887 -0.03746 0.02224 0.00013 -0.03297 -0.00852 45 -0.01041 0.00605 0.00013 -0.00422 0.01784 -0.00991 46 -0.03392 -0.01274 -0.01946 0.00213 -0.02023 -0.00198 47 -0.05447 -0.03782 0.01364 -0.04077 0.06216 -0.04202 48 -0.00804 -0.00196 -0.00678 0.00237 -0.00706 0.00061 49 -0.00809 -0.00206 0.00615 0.00400 -0.00639 0.01822 50 0.01391 0.05872 -0.03461 0.05379 -0.07913 0.03338 51 -0.00119 -0.00209 0.00178 -0.00039 0.00088 0.00402 52 0.11686 0.00030 -0.00313 -0.02658 0.06592 -0.04097 53 -0.01649 -0.00475 -0.08742 0.01028 0.01132 0.00441 54 0.02395 -0.00071 0.00237 -0.00702 0.01553 -0.00994 55 -0.01345 -0.03723 -0.01238 -0.01210 -0.01374 0.00550 56 -0.00730 -0.04394 -0.02022 -0.04959 0.08313 -0.03498 57 -0.00246 -0.00738 -0.00134 -0.00097 -0.00720 0.00274 58 -0.01914 0.01299 0.01800 0.01519 -0.01541 0.01268 59 0.06371 0.00683 0.00465 0.02725 -0.09396 0.03892 60 -0.00658 0.00346 0.00532 0.00314 -0.00095 0.00173 61 0.15663 -0.02993 -0.01142 0.03834 -0.13991 0.06654 62 -0.35507 0.11337 0.08461 -0.01872 0.18173 -0.07927 63 0.04763 -0.01199 -0.00646 0.01014 -0.04098 0.02161 64 0.25398 0.02667 0.03495 0.03730 -0.11738 0.08666 65 0.36899 0.01927 0.10131 0.00119 -0.06886 0.08060 66 0.06484 0.00598 0.00877 0.00456 -0.03567 0.02422 67 -0.12169 0.07310 -0.05408 0.08305 -0.14058 0.05778 68 0.29352 -0.11852 0.09832 -0.12883 0.23258 -0.04996 69 -0.04669 0.02375 -0.00978 0.02667 -0.04502 0.01710 70 -0.20193 0.14677 0.03531 0.12334 -0.13430 0.07589 71 -0.27102 0.21117 0.03846 0.13450 -0.06784 0.05599 72 -0.04613 0.02608 -0.00003 0.02657 -0.03307 0.01809 73 -0.03246 0.01097 0.02003 0.01257 -0.02446 0.01216 74 -0.00212 0.01872 0.18824 -0.00995 -0.00804 -0.00091 75 0.00946 -0.00092 -0.00150 -0.00188 0.00341 -0.00182 76 -0.00060 -0.00591 -0.05062 0.00259 -0.00028 0.00101 77 0.00110 -0.01422 -0.09543 0.00178 0.00369 -0.00099 78 0.00097 0.00214 0.02411 -0.00146 0.00035 -0.00054 79 -0.00707 -0.00026 -0.00379 0.00063 -0.00093 0.00042 80 0.02361 0.00258 0.01228 -0.00052 0.00094 -0.00029 81 0.00507 0.00033 0.00207 -0.00032 0.00059 -0.00029 82 -0.01351 0.00102 0.00594 0.00052 -0.00073 0.00044 83 -0.02332 0.00128 0.00996 0.00004 0.00021 0.00009 84 0.00590 -0.00039 -0.00206 -0.00029 0.00042 -0.00025 85 -0.00275 0.00355 0.02628 -0.00005 -0.00353 0.00154 86 0.01051 -0.01180 -0.10445 0.00461 0.00065 0.00034 87 0.00299 -0.00293 -0.02177 0.00004 0.00215 -0.00085 88 0.07413 -0.00378 -0.03078 -0.00147 0.00429 -0.00183 89 -0.06990 0.00689 0.04510 0.00143 -0.00426 0.00197 90 -0.04021 0.00204 0.01796 -0.00029 -0.00047 0.00021 91 0.08247 0.00573 0.04425 -0.00412 0.00350 -0.00213 92 0.04419 0.00514 0.03832 -0.00309 0.00294 -0.00152 93 -0.03904 -0.00363 -0.02042 0.00133 -0.00050 0.00025 94 0.01081 -0.00065 0.01537 -0.00408 0.00543 -0.00312 95 -0.00505 0.00243 0.01174 0.00081 -0.00215 0.00104 96 -0.00629 0.00054 -0.00800 0.00233 -0.00322 0.00179 97 0.01227 -0.00351 -0.01083 -0.00323 0.00702 -0.00348 98 0.00048 0.00166 0.01518 -0.00079 0.00018 -0.00023 99 -0.00691 0.00214 0.00703 0.00184 -0.00395 0.00197 79 80 81 82 83 84 Frequency 1519.11 1533.23 1574.37 1612.63 1621.49 1651.18 1 -0.06071 0.04641 0.01008 -0.00342 0.09629 -0.01348 2 0.09609 -0.06103 -0.02193 0.01997 -0.02027 0.01808 3 -0.00749 0.00564 0.00125 -0.00047 0.01125 -0.00165 4 -0.04072 0.02969 0.02120 -0.01504 -0.12441 0.00311 5 -0.04887 0.05970 0.03276 -0.02071 -0.03023 -0.01100 6 -0.00451 0.00320 0.00234 -0.00166 -0.01432 0.00041 7 0.03799 -0.03213 -0.01654 0.00653 0.07110 -0.00333 8 -0.04016 -0.05271 -0.05575 0.03948 -0.00836 0.03237 9 0.00460 -0.00352 -0.00173 0.00058 0.00829 -0.00050 10 -0.00094 0.01506 0.01682 0.00211 -0.09909 0.00966 11 0.10254 -0.02025 0.02780 -0.02833 0.07173 -0.04076 12 -0.00043 0.00137 0.00152 0.00035 -0.01162 0.00119 13 -0.06410 0.01771 -0.00675 0.01598 0.12086 -0.00064 14 -0.04494 0.04952 0.01981 0.01664 0.06800 0.01177 15 -0.00722 0.00189 -0.00092 0.00160 0.01367 -0.00006 16 0.05535 -0.03535 -0.00760 -0.00516 -0.06913 0.00323 17 -0.04364 0.00397 0.00461 -0.03004 -0.04719 -0.02311 18 0.00661 -0.00408 -0.00087 -0.00044 -0.00775 0.00049 19 0.26784 -0.13614 -0.04569 0.02742 0.17221 0.00134 20 0.06214 0.00453 0.01106 -0.00608 0.08316 -0.01278 21 0.03056 -0.01566 -0.00522 0.00328 0.01959 0.00016 22 0.06740 -0.01032 0.00883 -0.00847 0.07945 -0.01652 23 0.06901 0.11811 0.10278 -0.05218 -0.01274 -0.03841 24 0.00756 -0.00179 0.00053 -0.00082 0.00929 -0.00183 25 0.07965 -0.03695 -0.00953 0.00462 -0.05689 0.01121 26 0.04457 0.05070 0.01456 0.03391 0.09031 0.02435 27 0.00944 -0.00466 -0.00113 0.00015 -0.00716 0.00113 28 0.26077 -0.19608 -0.06379 0.02682 -0.07317 0.02523 29 -0.14231 0.12347 0.03412 -0.00204 0.11622 -0.01103 30 0.03073 -0.02313 -0.00749 0.00310 -0.00900 0.00297 31 0.00621 -0.00746 -0.01385 -0.00318 0.01134 0.00094 32 -0.02290 0.05049 0.03846 -0.00784 -0.03241 0.01091 33 0.00073 -0.00124 -0.00181 -0.00042 0.00134 -0.00009 34 -0.07674 -0.05951 -0.04850 0.03665 -0.01353 -0.01073 35 -0.06334 -0.07736 -0.13630 0.02754 -0.01960 0.01343 36 -0.00946 -0.00634 -0.00396 0.00578 -0.00183 -0.00142 37 0.06574 0.03994 0.03969 -0.01860 -0.00520 0.00735 38 0.04046 0.01712 0.02605 -0.00503 -0.01311 0.00447 39 0.00750 0.00453 0.00423 -0.00220 -0.00041 0.00096 40 -0.00861 0.04511 0.03281 -0.01455 -0.02027 0.00865 41 0.02871 -0.19805 -0.18976 0.04179 0.10038 -0.02034 42 0.00143 0.00912 0.00279 0.00067 -0.00139 0.00260 43 0.01488 0.00460 -0.01486 -0.12845 0.00882 -0.00452 44 -0.00034 -0.03652 0.10503 -0.00602 0.00591 -0.08423 45 0.00342 0.00161 -0.00742 -0.03342 0.00209 0.00123 46 0.02387 0.05242 -0.01329 0.08834 -0.00342 0.03953 47 0.03582 0.05282 -0.00590 0.03567 0.00571 0.11092 48 0.00536 0.01241 -0.00373 0.02300 -0.00106 0.00745 49 -0.02616 -0.04836 0.00838 -0.08165 0.00630 0.01726 50 0.00367 0.03495 -0.04818 0.05435 -0.01480 -0.11525 51 -0.00740 -0.01460 0.00411 -0.02382 0.00223 0.00889 52 0.01520 0.00861 0.05252 0.12882 -0.00573 0.00263 53 -0.02871 -0.07183 0.06912 -0.02973 0.01053 0.07038 54 0.00464 0.00458 0.01024 0.03247 -0.00178 -0.00186 55 0.01334 0.04045 -0.07120 -0.07318 -0.00081 -0.03721 56 0.01735 0.03061 -0.05624 -0.01268 -0.01033 -0.10910 57 0.00306 0.00987 -0.01661 -0.01870 0.00016 -0.00592 58 -0.01787 -0.03770 0.04887 0.06648 -0.00357 -0.01832 59 0.00742 0.04324 -0.04150 -0.04609 0.00977 0.12181 60 -0.00459 -0.01109 0.01450 0.01895 -0.00132 -0.00962 61 0.00205 0.04814 -0.04393 0.01340 0.00394 0.09001 62 -0.04579 -0.17327 0.19654 0.09115 -0.00784 -0.13002 63 -0.00065 0.01498 -0.01893 0.00177 0.00140 0.02960 64 -0.08013 -0.12410 0.06311 -0.04274 -0.00548 -0.10889 65 -0.11704 -0.20870 0.11648 -0.16562 0.00271 -0.10599 66 -0.02013 -0.02802 0.01779 -0.01059 -0.00253 -0.02973 67 0.00308 0.04270 -0.06655 -0.00523 -0.00922 -0.08255 68 -0.07977 -0.20683 0.14063 -0.15174 0.02402 0.12399 69 0.00266 0.01640 -0.02295 -0.00023 -0.00297 -0.02586 70 -0.06060 -0.11102 0.09851 -0.00551 0.01272 0.11116 71 -0.08687 -0.18849 0.19133 0.09141 0.00809 0.09324 72 -0.01193 -0.02033 0.01555 -0.00869 0.00311 0.02438 73 -0.00312 -0.00018 -0.00858 -0.01559 0.00066 0.00060 74 0.00943 0.02439 -0.02121 0.00518 -0.00125 -0.00017 75 0.00054 0.00031 0.00131 0.00284 -0.00014 -0.00008 76 -0.00195 -0.00432 0.00268 -0.00602 0.00084 0.00457 77 0.00081 0.00041 -0.00004 0.00211 -0.00092 -0.00751 78 0.00118 0.00245 -0.00163 0.00278 -0.00047 -0.00309 79 0.00014 0.00069 -0.00147 0.00007 -0.00031 -0.02595 80 -0.00084 -0.00201 0.00201 -0.00031 0.00033 0.00781 81 -0.00014 -0.00052 0.00095 0.00006 0.00018 0.01392 82 -0.00058 -0.00132 0.00156 -0.00063 0.00039 0.02698 83 -0.00083 -0.00186 0.00145 -0.00037 0.00024 0.00123 84 0.00033 0.00072 -0.00073 0.00049 -0.00020 -0.01403 85 0.00072 0.00314 -0.00535 -0.00424 -0.00040 -0.00554 86 0.00004 -0.00072 0.00075 0.00012 -0.00064 -0.00609 87 -0.00056 -0.00197 0.00280 0.00170 0.00022 0.00297 88 0.00017 -0.00067 0.00188 0.00168 -0.00002 -0.00217 89 -0.00101 -0.00086 -0.00140 -0.00169 -0.00001 -0.02697 90 -0.00017 -0.00015 -0.00005 0.00046 -0.00005 0.00007 91 0.00101 0.00155 -0.00012 0.00258 -0.00022 -0.00414 92 0.00000 -0.00021 0.00023 0.00149 -0.00017 -0.02679 93 0.00010 -0.00016 0.00044 0.00028 0.00003 0.00060 94 0.00208 0.00313 -0.00039 0.00663 -0.00077 -0.00265 95 -0.00072 -0.00091 -0.00009 -0.00264 0.00042 0.00133 96 -0.00114 -0.00164 0.00015 -0.00355 0.00042 0.00146 97 0.00032 -0.00135 0.00441 0.00568 0.00015 0.00228 98 0.00001 0.00006 0.00023 0.00073 0.00013 0.00055 99 -0.00023 0.00064 -0.00228 -0.00293 -0.00007 -0.00119 85 86 87 88 89 90 Frequency 1651.82 1659.99 1773.01 1829.46 3171.31 3176.70 1 0.00189 0.03159 0.00003 -0.00028 -0.02445 -0.00015 2 -0.00256 -0.06741 -0.00012 0.00024 -0.03301 -0.00012 3 0.00023 0.00397 0.00001 -0.00004 -0.00268 -0.00002 4 -0.00044 0.01268 0.00007 0.00032 -0.01825 -0.00009 5 0.00150 0.04586 0.00010 0.00022 0.04829 0.00031 6 -0.00006 0.00130 0.00001 0.00004 -0.00231 -0.00001 7 0.00046 -0.00038 -0.00005 -0.00003 0.04360 0.00021 8 -0.00445 -0.11480 -0.00027 -0.00048 -0.00810 -0.00013 9 0.00007 0.00038 0.00001 -0.00001 0.00513 0.00002 10 -0.00133 -0.02955 0.00001 0.00014 -0.00016 -0.00006 11 0.00565 0.13051 0.00044 0.00058 0.00142 0.00040 12 -0.00016 -0.00372 -0.00001 0.00001 -0.00002 -0.00003 13 0.00004 -0.02457 -0.00005 -0.00001 -0.00032 -0.00003 14 -0.00173 -0.09874 -0.00031 0.00038 -0.00010 -0.00010 15 -0.00001 -0.00241 -0.00002 0.00002 -0.00004 -0.00001 16 -0.00041 0.00955 -0.00000 -0.00010 0.01321 0.00077 17 0.00333 0.11725 0.00024 -0.00037 -0.00137 -0.00010 18 -0.00006 0.00048 0.00001 -0.00001 0.00153 0.00009 19 -0.00022 -0.03821 -0.00010 0.00003 0.21447 0.00126 20 0.00174 0.03016 0.00002 0.00015 -0.57490 -0.00337 21 -0.00003 -0.00453 -0.00005 0.00003 0.02711 0.00016 22 0.00228 0.04223 0.00020 0.00028 -0.51276 -0.00239 23 0.00528 0.12793 0.00042 0.00040 0.08481 0.00061 24 0.00025 0.00456 -0.00008 0.00002 -0.06019 -0.00027 25 -0.00156 -0.02752 0.00002 -0.00011 -0.15997 -0.00902 26 -0.00353 -0.13945 -0.00044 0.00021 0.02265 0.00127 27 -0.00016 -0.00217 -0.00011 0.00002 -0.01857 -0.00105 28 -0.00347 -0.07356 -0.00012 -0.00010 0.29372 0.00146 29 0.00147 0.00965 0.00001 0.00008 0.38676 0.00193 30 -0.00041 -0.00846 -0.00006 -0.00002 0.03216 0.00016 31 -0.00012 -0.00249 -0.00013 -0.00006 -0.00003 -0.00073 32 -0.00163 -0.04254 -0.00020 0.00001 0.00013 -0.00039 33 0.00001 -0.00010 0.00001 0.00001 0.00000 -0.00013 34 0.00168 0.05368 0.00056 0.00010 0.00037 0.00073 35 -0.00151 0.04264 0.00016 -0.00070 -0.00021 -0.00044 36 0.00022 0.00616 0.00000 0.00001 0.00004 0.00015 37 -0.00117 -0.02435 -0.00028 0.00002 -0.00013 -0.00006 38 -0.00072 -0.00447 0.00004 -0.00001 -0.00019 0.00018 39 -0.00014 -0.00280 0.00001 -0.00003 -0.00001 -0.00002 40 -0.00127 -0.04576 -0.00048 0.00013 0.00018 0.00427 41 0.00323 0.14375 0.00119 -0.00118 -0.00150 0.00310 42 -0.00041 -0.00545 -0.00033 -0.00009 0.00001 0.00035 43 0.00067 -0.03339 -0.00340 -0.00012 0.00001 -0.00197 44 0.01193 -0.03243 0.00029 0.00210 0.00005 -0.00187 45 -0.00016 -0.00705 -0.00118 -0.00007 0.00001 -0.00045 46 -0.00572 0.02660 0.00222 -0.00173 -0.00042 0.06373 47 -0.01624 0.03005 0.00343 -0.00327 0.00031 -0.04580 48 -0.00120 0.00641 0.00087 -0.00021 -0.00013 0.02019 49 -0.00273 -0.00943 -0.00414 -0.00140 0.00010 -0.01217 50 0.01742 -0.01398 -0.00198 0.00794 0.00001 -0.00330 51 -0.00134 -0.00202 -0.00016 -0.00041 0.00002 -0.00328 52 -0.00075 0.01825 0.01603 -0.00204 -0.00001 -0.00034 53 -0.01253 0.00876 -0.00251 -0.01787 0.00001 -0.00004 54 0.00028 0.00419 -0.00044 0.00027 -0.00000 -0.00010 55 0.00582 -0.01842 -0.00322 0.00294 0.00012 0.00058 56 0.01641 -0.02478 0.00343 0.00744 -0.00008 -0.00029 57 0.00091 -0.00408 -0.00011 0.00019 0.00004 0.00018 58 0.00256 0.00800 0.00142 0.00118 -0.00009 -0.00106 59 -0.01774 0.02192 -0.00393 -0.00394 -0.00006 0.00040 60 0.00150 0.00108 0.00084 0.00032 -0.00003 -0.00029 61 -0.01302 0.02796 -0.00177 -0.00307 0.00100 0.00857 62 0.01867 -0.02093 0.00330 0.00503 0.00047 0.00225 63 -0.00438 0.00975 -0.00101 -0.00123 0.00029 0.00216 64 0.01574 -0.03198 -0.00272 0.00423 0.00497 -0.73445 65 0.01522 -0.06243 -0.00359 0.00415 -0.00366 0.53806 66 0.00433 -0.00944 -0.00120 0.00141 0.00159 -0.23327 67 0.01262 -0.01588 -0.00741 0.00566 -0.00114 0.15052 68 -0.02005 -0.00238 0.01247 -0.00483 -0.00053 0.06425 69 0.00471 -0.00447 -0.01242 -0.00390 -0.00028 0.03840 70 -0.01714 0.02356 -0.01081 -0.00673 -0.00136 -0.00660 71 -0.01536 0.03411 -0.01121 -0.00289 0.00101 0.00476 72 -0.00433 0.00422 -0.01184 0.00416 -0.00039 -0.00197 73 0.00043 -0.00179 -0.01333 0.00239 -0.00001 0.00004 74 0.00446 0.00131 0.00208 0.01952 -0.00001 -0.00015 75 -0.00001 0.00032 0.00508 -0.00023 0.00000 0.00002 76 -0.00243 -0.00041 0.12632 0.12755 0.00003 0.00009 77 0.01536 -0.00150 -0.08196 -0.07044 -0.00000 0.00008 78 0.00214 0.00001 -0.06960 -0.06997 -0.00001 -0.00004 79 -0.16659 -0.00039 -0.01374 -0.01333 0.00002 0.00005 80 0.03615 0.00043 0.00774 0.00873 0.00002 0.00004 81 0.08888 0.00022 0.00757 0.00750 -0.00001 -0.00003 82 0.17028 0.00054 -0.01361 0.01554 0.00001 0.00000 83 -0.00529 0.00037 -0.00389 0.00537 -0.00001 -0.00005 84 -0.08931 -0.00024 0.00698 -0.00797 -0.00000 -0.00001 85 0.00517 -0.00233 0.13458 -0.14624 -0.00001 -0.00016 86 0.01393 -0.00201 0.04732 -0.03983 0.00001 0.00008 87 -0.00224 0.00112 -0.06833 0.07498 0.00000 0.00009 88 -0.02025 0.00018 0.02708 0.02861 -0.00024 -0.00047 89 -0.18656 -0.00013 -0.03582 -0.03323 -0.00027 -0.00058 90 0.00092 0.00015 -0.01599 -0.01575 0.00012 0.00018 91 -0.02390 0.00010 0.03273 -0.03673 -0.00008 -0.00018 92 -0.18639 0.00004 0.02613 -0.02647 0.00013 0.00027 93 0.00353 0.00017 -0.01591 0.01722 0.00004 0.00013 94 0.01375 0.00030 -0.08416 -0.07717 -0.00001 -0.00003 95 -0.01370 0.00016 0.04680 0.04162 0.00000 -0.00007 96 -0.00790 -0.00014 0.04633 0.04238 0.00001 0.00007 97 -0.01597 0.00200 -0.08853 0.08874 0.00000 0.00006 98 -0.00982 0.00064 -0.02406 0.02293 -0.00000 -0.00001 99 0.00799 -0.00101 0.04564 -0.04576 -0.00000 -0.00003 91 92 93 94 95 96 Frequency 3180.91 3192.41 3201.06 3209.34 3222.96 3224.33 1 -0.03323 -0.01182 -0.02571 -0.00022 -0.00008 -0.00003 2 -0.04329 -0.01029 -0.03617 -0.00032 -0.00009 -0.00001 3 -0.00365 -0.00132 -0.00281 -0.00002 -0.00001 -0.00000 4 0.00358 0.01888 0.01127 0.00015 0.00002 0.00005 5 -0.00182 -0.05479 -0.02703 -0.00041 0.00003 -0.00013 6 0.00042 0.00241 0.00141 0.00002 0.00000 0.00001 7 -0.05470 0.04001 0.01372 -0.00009 -0.00002 0.00021 8 0.00948 -0.00471 -0.00125 0.00006 -0.00003 -0.00003 9 -0.00643 0.00470 0.00161 -0.00001 -0.00000 0.00002 10 0.00032 -0.00077 0.00024 -0.00004 -0.00001 -0.00004 11 -0.00241 0.00230 0.00082 -0.00010 0.00007 -0.00000 12 0.00004 -0.00010 0.00002 -0.00000 -0.00000 -0.00000 13 0.00039 -0.00105 0.00126 0.00008 0.00002 0.00004 14 -0.00058 -0.00135 0.00264 0.00004 0.00003 0.00000 15 0.00006 -0.00011 0.00013 0.00001 -0.00000 0.00001 16 0.02563 0.04252 -0.06392 -0.00014 -0.00036 0.00025 17 -0.00216 -0.00550 0.01082 0.00004 0.00005 -0.00005 18 0.00297 0.00494 -0.00744 -0.00002 -0.00004 0.00003 19 -0.01688 -0.22723 -0.11454 -0.00179 0.00002 -0.00062 20 0.03417 0.61208 0.30129 0.00475 -0.00004 0.00169 21 -0.00209 -0.02876 -0.01447 -0.00023 0.00001 -0.00008 22 0.62837 -0.44103 -0.14777 0.00123 0.00031 -0.00232 23 -0.10279 0.06918 0.02245 -0.00028 0.00000 0.00036 24 0.07382 -0.05187 -0.01738 0.00015 0.00004 -0.00027 25 -0.30443 -0.48926 0.72132 0.00167 0.00410 -0.00290 26 0.04283 0.07120 -0.10836 -0.00022 -0.00058 0.00041 27 -0.03535 -0.05692 0.08381 0.00020 0.00048 -0.00034 28 0.38453 0.10928 0.29525 0.00269 0.00081 0.00026 29 0.50341 0.13585 0.38885 0.00349 0.00111 0.00034 30 0.04225 0.01204 0.03256 0.00030 0.00009 0.00003 31 -0.00018 0.00016 0.00010 0.00001 -0.00011 0.00001 32 0.00021 -0.00018 -0.00004 0.00017 -0.00006 0.00009 33 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 34 0.00011 0.00001 -0.00008 -0.00058 0.00013 -0.00038 35 0.00025 -0.00001 -0.00028 -0.00012 -0.00008 -0.00007 36 0.00002 -0.00001 0.00001 -0.00012 0.00002 -0.00008 37 -0.00008 0.00010 -0.00009 0.00019 -0.00001 0.00011 38 -0.00002 0.00002 -0.00016 -0.00020 0.00001 -0.00010 39 -0.00002 0.00002 -0.00001 0.00005 0.00000 0.00002 40 0.00119 -0.00076 -0.00118 0.00013 0.00085 0.00000 41 0.00205 -0.00083 -0.00088 -0.00028 0.00031 -0.00003 42 0.00002 0.00002 -0.00005 -0.00002 0.00005 -0.00002 43 -0.00001 0.00003 -0.00002 0.00110 -0.00085 0.00123 44 -0.00004 0.00002 0.00008 -0.00126 -0.00066 -0.00123 45 0.00001 -0.00001 -0.00000 0.00031 -0.00024 0.00041 46 -0.00018 -0.00023 0.00038 -0.00062 0.01086 -0.00007 47 0.00014 0.00016 -0.00031 0.00099 -0.01107 0.00060 48 -0.00006 -0.00008 0.00012 -0.00021 0.00350 -0.00005 49 0.00006 0.00024 -0.00037 -0.00105 0.07320 -0.00362 50 0.00002 0.00008 -0.00016 -0.00013 0.03252 -0.00211 51 0.00002 0.00006 -0.00010 -0.00033 0.01923 -0.00089 52 0.00000 -0.00001 0.00001 -0.00092 -0.00209 0.00265 53 0.00001 0.00002 0.00001 -0.00085 0.00280 0.00177 54 -0.00000 -0.00001 0.00000 -0.00020 -0.00071 0.00069 55 -0.00015 0.00010 -0.00025 0.03571 -0.00281 -0.05400 56 0.00010 -0.00011 0.00017 -0.02386 0.00151 0.04269 57 -0.00005 0.00003 -0.00007 0.01067 -0.00088 -0.01634 58 0.00022 0.00036 0.00030 -0.06188 -0.00321 -0.04011 59 0.00011 0.00014 0.00009 -0.02674 -0.00141 -0.02069 60 0.00006 0.00009 0.00008 -0.01584 -0.00081 -0.01007 61 -0.00245 -0.00398 -0.00343 0.71227 0.03480 0.45573 62 -0.00104 -0.00173 -0.00145 0.32096 0.01566 0.20879 63 -0.00064 -0.00097 -0.00086 0.18118 0.00891 0.11529 64 0.00201 0.00271 -0.00464 0.01111 -0.12730 0.00530 65 -0.00154 -0.00191 0.00343 -0.00857 0.09681 -0.00427 66 0.00064 0.00088 -0.00153 0.00376 -0.04005 0.00169 67 -0.00067 -0.00264 0.00443 0.01047 -0.83298 0.04480 68 -0.00025 -0.00120 0.00197 0.00430 -0.37218 0.02051 69 -0.00018 -0.00068 0.00109 0.00274 -0.21360 0.01146 70 0.00168 -0.00131 0.00269 -0.40280 0.02742 0.61881 71 -0.00123 0.00102 -0.00205 0.30312 -0.02017 -0.47264 72 0.00049 -0.00035 0.00079 -0.11838 0.00801 0.18236 73 0.00000 -0.00001 -0.00000 0.00010 0.00016 -0.00024 74 0.00001 -0.00001 -0.00004 0.00007 -0.00033 -0.00026 75 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00003 76 -0.00003 0.00003 0.00002 0.00009 0.00025 0.00001 77 0.00000 0.00000 0.00003 0.00006 -0.00020 -0.00008 78 0.00001 -0.00001 -0.00001 -0.00001 -0.00013 -0.00005 79 -0.00002 0.00008 0.00001 -0.00013 0.00018 0.00021 80 -0.00003 0.00009 -0.00002 -0.00012 0.00021 0.00021 81 0.00001 -0.00004 -0.00000 0.00003 -0.00005 -0.00011 82 -0.00000 0.00001 -0.00007 -0.00001 -0.00004 0.00003 83 0.00001 -0.00005 0.00010 0.00005 0.00003 -0.00005 84 0.00000 -0.00001 0.00004 0.00006 0.00002 -0.00004 85 0.00001 0.00001 -0.00004 0.00012 -0.00003 -0.00026 86 -0.00001 0.00002 0.00002 0.00008 -0.00010 -0.00010 87 -0.00000 -0.00001 0.00001 -0.00005 0.00006 0.00010 88 0.00028 -0.00092 0.00003 0.00133 -0.00209 -0.00217 89 0.00032 -0.00102 0.00002 0.00150 -0.00233 -0.00258 90 -0.00013 0.00043 -0.00004 -0.00056 0.00099 0.00114 91 0.00006 -0.00024 0.00070 0.00024 0.00011 -0.00035 92 -0.00012 0.00044 -0.00127 -0.00049 -0.00050 0.00065 93 -0.00005 0.00014 -0.00042 -0.00022 -0.00012 0.00022 94 0.00001 -0.00001 -0.00000 -0.00004 -0.00009 0.00002 95 -0.00000 0.00000 -0.00001 0.00002 0.00036 -0.00002 96 -0.00001 0.00001 0.00000 0.00002 -0.00016 0.00001 97 -0.00000 -0.00001 0.00002 -0.00008 -0.00001 0.00015 98 0.00000 0.00000 -0.00000 -0.00020 0.00002 0.00028 99 0.00000 0.00000 -0.00001 -0.00010 0.00001 0.00013 97 98 99 Frequency 3232.99 3252.90 3667.79 1 -0.00002 0.00003 -0.00028 2 -0.00003 0.00004 0.00011 3 -0.00000 0.00000 -0.00004 4 -0.00001 -0.00002 0.00028 5 0.00003 0.00006 0.00025 6 -0.00000 -0.00000 0.00004 7 -0.00008 -0.00006 -0.00016 8 0.00001 0.00001 -0.00021 9 -0.00001 -0.00001 -0.00002 10 -0.00000 -0.00000 -0.00063 11 -0.00001 -0.00000 -0.00173 12 -0.00000 0.00000 -0.00010 13 0.00000 0.00000 -0.00073 14 0.00001 0.00000 0.00015 15 0.00000 0.00000 -0.00010 16 -0.00013 0.00004 0.00013 17 0.00002 -0.00001 -0.00022 18 -0.00001 0.00001 0.00002 19 0.00011 0.00024 0.00038 20 -0.00029 -0.00064 -0.00084 21 0.00001 0.00003 0.00005 22 0.00097 0.00068 0.00182 23 -0.00016 -0.00011 0.00026 24 0.00011 0.00008 0.00013 25 0.00149 -0.00051 -0.00092 26 -0.00022 0.00007 0.00033 27 0.00017 -0.00006 -0.00005 28 0.00023 -0.00036 0.00008 29 0.00031 -0.00047 0.00006 30 0.00002 -0.00004 0.00001 31 0.00002 0.00001 0.06980 32 0.00001 0.00000 0.01538 33 0.00000 0.00000 0.00499 34 -0.00001 -0.00000 -0.00057 35 0.00000 -0.00000 0.00145 36 -0.00000 -0.00000 -0.00015 37 0.00000 0.00000 -0.00105 38 -0.00000 0.00000 -0.00047 39 0.00000 0.00000 -0.00011 40 -0.00019 -0.00007 -0.93479 41 -0.00005 -0.00002 -0.20678 42 -0.00001 -0.00000 -0.06459 43 -0.00000 0.00000 0.00023 44 0.00000 0.00001 -0.00010 45 -0.00000 0.00000 0.00003 46 -0.00007 -0.00006 0.00013 47 0.00006 0.00004 -0.00007 48 -0.00002 -0.00002 0.00005 49 -0.00014 -0.00019 0.00004 50 -0.00005 -0.00008 0.00000 51 -0.00004 -0.00004 0.00000 52 -0.00001 -0.00001 -0.00003 53 -0.00002 -0.00006 -0.00002 54 0.00001 0.00000 -0.00001 55 0.00025 0.00016 0.00004 56 -0.00019 -0.00011 0.00003 57 0.00007 0.00004 0.00001 58 0.00001 0.00003 0.00001 59 0.00001 0.00001 -0.00006 60 0.00001 0.00001 0.00000 61 -0.00013 -0.00027 0.00009 62 -0.00008 -0.00010 -0.00010 63 -0.00003 -0.00006 0.00010 64 0.00087 0.00057 -0.00366 65 -0.00065 -0.00046 0.00477 66 0.00028 0.00018 -0.00030 67 0.00149 0.00223 -0.00004 68 0.00068 0.00094 0.00010 69 0.00034 0.00058 0.00001 70 -0.00284 -0.00179 0.00000 71 0.00213 0.00137 0.00004 72 -0.00090 -0.00052 -0.00002 73 -0.00027 -0.00011 0.00001 74 0.00003 -0.00090 0.00003 75 0.00014 0.00001 0.00000 76 0.00022 0.00103 -0.00003 77 -0.00116 -0.00231 -0.00002 78 -0.00016 -0.00065 0.00000 79 0.03717 0.04488 -0.00001 80 0.04185 0.03994 0.00000 81 -0.01740 -0.02152 0.00001 82 0.02599 -0.03465 0.00000 83 -0.04909 0.05034 0.00001 84 -0.01615 0.02074 -0.00000 85 0.00046 -0.00154 0.00001 86 0.00105 -0.00201 -0.00002 87 -0.00018 0.00071 0.00000 88 -0.43894 -0.43177 0.00012 89 -0.47535 -0.46228 0.00015 90 0.20638 0.20328 -0.00007 91 -0.31235 0.31591 0.00006 92 0.56175 -0.56112 -0.00006 93 0.19257 -0.19448 -0.00004 94 -0.00012 -0.00049 0.00001 95 0.00021 0.00046 -0.00000 96 0.00008 0.00027 -0.00000 97 -0.00016 0.00059 -0.00000 98 -0.00016 0.00034 0.00000 99 0.00007 -0.00029 0.00000 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -22.356 || 0.025 -0.023 -0.022 2 -15.785 || -0.023 0.022 0.044 3 -11.262 || 0.023 -0.020 -0.042 4 -4.710 || 0.009 -0.016 0.035 5 6.725 || 0.010 0.003 -0.098 6 8.965 || 0.007 0.007 0.058 7 20.143 || 0.025 0.045 -0.253 8 29.744 || 0.014 0.002 -0.085 9 51.186 || 0.017 -0.119 -0.024 10 58.869 || -0.110 -0.138 -0.113 11 80.559 || 0.026 -0.003 0.124 12 112.321 || -0.206 0.123 -0.304 13 152.193 || -0.052 -0.075 -0.371 14 174.374 || -0.154 -0.010 0.051 15 185.432 || -0.027 -0.226 0.014 16 256.910 || -0.042 -0.022 0.306 17 277.816 || -0.122 -0.021 -0.053 18 290.144 || 0.005 0.023 -0.000 19 312.888 || -0.152 0.073 -0.015 20 365.322 || -0.090 -0.650 -0.040 21 375.645 || -0.083 0.070 0.094 22 407.493 || -0.031 0.157 -0.435 23 415.948 || -0.038 -0.065 0.122 24 441.415 || 0.032 0.049 0.460 25 450.601 || -0.012 0.115 0.937 26 486.917 || 0.021 0.087 -0.005 27 531.634 || 0.050 0.174 -0.712 28 546.303 || -0.087 0.398 0.427 29 589.233 || -0.202 0.020 0.380 30 590.344 || 0.114 0.033 -0.217 31 592.343 || 0.085 -0.050 -0.110 32 631.266 || 0.028 0.167 0.021 33 638.016 || 0.080 -0.082 0.200 34 648.429 || -0.090 -0.652 -0.019 35 655.865 || 0.252 -0.014 0.057 36 700.123 || 0.863 -0.108 -0.578 37 715.848 || 0.299 -0.051 -0.192 38 747.056 || 0.080 0.002 -0.000 39 754.289 || 0.208 -0.012 -1.156 40 762.046 || 0.072 -0.007 0.656 41 781.460 || 0.044 0.042 -0.472 42 782.798 || -0.027 -0.343 -0.021 43 829.000 || 0.116 0.229 -0.078 44 832.232 || -0.023 0.203 0.261 45 853.818 || 0.486 0.007 0.772 46 865.628 || -0.043 0.005 0.039 47 869.704 || -0.228 0.105 -1.046 48 915.467 || -0.134 0.200 -0.041 49 952.077 || -0.024 -0.006 0.220 50 961.641 || -0.032 0.620 -0.004 51 965.760 || 0.190 0.223 -0.034 52 969.798 || -0.063 0.005 0.010 53 987.059 || 0.009 0.053 -0.001 54 990.903 || 0.014 0.007 -0.024 55 1007.259 || 0.123 0.022 -0.121 56 1028.418 || -0.034 -0.323 -0.005 57 1038.781 || -0.075 -0.235 0.054 58 1042.354 || 0.341 -0.047 -0.298 59 1082.275 || -0.058 -0.570 0.011 60 1099.036 || -0.042 0.051 -0.081 61 1129.841 || -0.854 0.134 0.669 62 1139.568 || 0.453 0.017 -0.059 63 1153.919 || 0.839 -0.080 -0.200 64 1173.262 || -0.157 0.261 -0.009 65 1209.051 || 0.015 0.194 -0.006 66 1228.402 || 0.143 0.965 0.001 67 1250.748 || -0.054 0.109 -0.007 68 1253.858 || -0.247 0.024 -0.027 69 1298.971 || 0.014 -1.348 0.013 70 1316.377 || -0.442 -0.437 -0.046 71 1332.966 || 0.247 0.133 -0.110 72 1340.468 || -0.307 0.527 -0.008 73 1345.683 || -0.003 0.025 0.011 74 1386.377 || -0.550 0.233 -0.061 75 1392.322 || -0.409 -3.874 0.034 76 1421.515 || -0.485 0.490 -0.068 77 1458.480 || -0.464 1.191 -0.048 78 1476.756 || 0.624 0.246 0.053 79 1519.109 || -0.346 -0.813 -0.012 80 1533.229 || -0.453 -1.786 -0.012 81 1574.374 || 0.087 0.572 0.030 82 1612.634 || 0.060 -0.167 0.124 83 1621.487 || -0.055 0.450 -0.016 84 1651.185 || -0.004 0.244 -0.015 85 1651.817 || -0.040 -0.334 0.008 86 1659.995 || 0.173 0.295 0.042 87 1773.013 || 3.290 -0.408 -1.909 88 1829.461 || -0.015 0.402 0.050 89 3171.313 || 0.002 -0.063 0.001 90 3176.705 || 0.336 -0.494 0.078 91 3180.914 || -0.380 -0.161 -0.042 92 3192.409 || 0.434 -0.458 0.052 93 3201.057 || -0.287 -0.524 -0.032 94 3209.335 || 0.005 -0.071 0.039 95 3222.956 || 0.117 0.161 0.088 96 3224.332 || 0.005 0.229 -0.070 97 3232.990 || -0.003 0.004 0.004 98 3252.895 || 0.001 -0.017 -0.001 99 3667.789 || -0.940 -0.224 -0.074 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -22.356 || 0.000070 0.002 0.068 0.028 2 -15.785 || 0.000126 0.003 0.123 0.050 3 -11.262 || 0.000116 0.003 0.113 0.046 4 -4.710 || 0.000066 0.002 0.065 0.026 5 6.725 || 0.000423 0.010 0.413 0.168 6 8.965 || 0.000149 0.003 0.145 0.059 7 20.143 || 0.002898 0.067 2.825 1.153 8 29.744 || 0.000324 0.007 0.316 0.129 9 51.186 || 0.000656 0.015 0.639 0.261 10 58.869 || 0.001903 0.044 1.855 0.757 11 80.559 || 0.000698 0.016 0.680 0.278 12 112.321 || 0.006510 0.150 6.346 2.589 13 152.193 || 0.006344 0.146 6.185 2.524 14 174.374 || 0.001149 0.026 1.120 0.457 15 185.432 || 0.002244 0.052 2.188 0.893 16 256.910 || 0.004147 0.096 4.043 1.650 17 277.816 || 0.000785 0.018 0.766 0.312 18 290.144 || 0.000023 0.001 0.023 0.009 19 312.888 || 0.001245 0.029 1.213 0.495 20 365.322 || 0.018751 0.433 18.279 7.459 21 375.645 || 0.000888 0.020 0.866 0.353 22 407.493 || 0.009318 0.215 9.083 3.706 23 415.948 || 0.000890 0.021 0.868 0.354 24 441.415 || 0.009314 0.215 9.080 3.705 25 450.601 || 0.038652 0.892 37.680 15.375 26 486.917 || 0.000347 0.008 0.338 0.138 27 531.634 || 0.023400 0.540 22.812 9.308 28 546.303 || 0.015104 0.348 14.724 6.008 29 589.233 || 0.008055 0.186 7.853 3.204 30 590.344 || 0.002661 0.061 2.594 1.059 31 592.343 || 0.000942 0.022 0.919 0.375 32 631.266 || 0.001260 0.029 1.228 0.501 33 638.016 || 0.002292 0.053 2.235 0.912 34 648.429 || 0.018780 0.433 18.308 7.470 35 655.865 || 0.002902 0.067 2.829 1.154 36 700.123 || 0.047274 1.091 46.085 18.805 37 715.848 || 0.005573 0.129 5.433 2.217 38 747.056 || 0.000278 0.006 0.271 0.110 39 754.289 || 0.059853 1.381 58.348 23.808 40 762.046 || 0.018867 0.435 18.392 7.505 41 781.460 || 0.009811 0.226 9.564 3.903 42 782.798 || 0.005148 0.119 5.019 2.048 43 829.000 || 0.003117 0.072 3.038 1.240 44 832.232 || 0.004754 0.110 4.634 1.891 45 853.818 || 0.036095 0.833 35.187 14.358 46 865.628 || 0.000147 0.003 0.144 0.059 47 869.704 || 0.050190 1.158 48.927 19.964 48 915.467 || 0.002583 0.060 2.518 1.027 49 952.077 || 0.002129 0.049 2.075 0.847 50 961.641 || 0.016687 0.385 16.267 6.638 51 965.760 || 0.003768 0.087 3.673 1.499 52 969.798 || 0.000180 0.004 0.175 0.071 53 987.059 || 0.000124 0.003 0.121 0.049 54 990.903 || 0.000036 0.001 0.035 0.014 55 1007.259 || 0.001309 0.030 1.276 0.521 56 1028.418 || 0.004578 0.106 4.463 1.821 57 1038.781 || 0.002768 0.064 2.698 1.101 58 1042.354 || 0.008981 0.207 8.755 3.573 59 1082.275 || 0.014215 0.328 13.858 5.655 60 1099.036 || 0.000469 0.011 0.457 0.187 61 1129.841 || 0.051813 1.195 50.510 20.610 62 1139.568 || 0.009060 0.209 8.832 3.604 63 1153.919 || 0.032554 0.751 31.736 12.949 64 1173.262 || 0.004013 0.093 3.912 1.596 65 1209.051 || 0.001640 0.038 1.599 0.652 66 1228.402 || 0.041255 0.952 40.217 16.410 67 1250.748 || 0.000639 0.015 0.623 0.254 68 1253.858 || 0.002696 0.062 2.628 1.072 69 1298.971 || 0.078766 1.817 76.785 31.332 70 1316.377 || 0.016804 0.388 16.381 6.684 71 1332.966 || 0.003948 0.091 3.849 1.570 72 1340.468 || 0.016124 0.372 15.718 6.414 73 1345.683 || 0.000032 0.001 0.031 0.013 74 1386.377 || 0.015630 0.361 15.237 6.217 75 1392.322 || 0.657859 15.177 641.314 261.683 76 1421.515 || 0.020814 0.480 20.291 8.279 77 1458.480 || 0.070905 1.636 69.122 28.205 78 1476.756 || 0.019613 0.452 19.120 7.802 79 1519.109 || 0.033841 0.781 32.990 13.461 80 1533.229 || 0.147154 3.395 143.453 58.535 81 1574.374 || 0.014576 0.336 14.210 5.798 82 1612.634 || 0.002023 0.047 1.972 0.805 83 1621.487 || 0.008918 0.206 8.694 3.547 84 1651.185 || 0.002598 0.060 2.533 1.033 85 1651.817 || 0.004899 0.113 4.776 1.949 86 1659.995 || 0.005149 0.119 5.019 2.048 87 1773.013 || 0.634174 14.631 618.224 252.261 88 1829.461 || 0.007119 0.164 6.940 2.832 89 3171.313 || 0.000172 0.004 0.168 0.068 90 3176.705 || 0.015742 0.363 15.346 6.262 91 3180.914 || 0.007452 0.172 7.265 2.964 92 3192.409 || 0.017381 0.401 16.944 6.914 93 3201.057 || 0.015522 0.358 15.132 6.174 94 3209.335 || 0.000287 0.007 0.279 0.114 95 3222.956 || 0.002052 0.047 2.001 0.816 96 3224.332 || 0.002486 0.057 2.424 0.989 97 3232.990 || 0.000002 0.000 0.002 0.001 98 3252.895 || 0.000012 0.000 0.012 0.005 99 3667.789 || 0.040728 0.940 39.703 16.201 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:2.0999D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 5.41233D+01 2 3.12978D+00 5.96635D+01 3 4.97117D+00 1.37359D-01 1.16679D+01 4 -2.40423D+01 -6.10644D-01 -2.16443D+00 5.27697D+01 5 4.61444D+00 -1.07614D+01 5.60185D-01 -1.29437D+00 6.07399D+01 6 -2.18345D+00 -4.73066D-02 -5.57658D+00 4.84030D+00 -3.42376D-01 1.16588D+01 7 -3.50200D+00 -1.40202D+00 -4.76946D-01 -1.77979D+01 -1.12252D+01 -1.45224D+00 6.13634D+01 8 -5.09373D+00 3.26274D+00 -6.04461D-01 -6.39318D+00 -2.07136D+01 -6.81995D-01 -9.86855D-01 5.39798D+01 9 -4.61302D-01 -1.80880D-01 5.70568D-01 -1.48284D+00 -1.24730D+00 -5.08674D+00 5.96230D+00 -2.63452D-01 1.10288D+01 10 -2.73418D+00 1.92622D+00 -2.81106D-01 4.36669D+00 -1.63950D-01 4.60087D-01 -1.41936D+01 5.43824D+00 -1.12069D+00 5.13483D+01 11 3.01601D+00 -1.75583D+00 3.56892D-01 -3.47435D+00 -5.52987D+00 -3.75269D-01 9.14436D+00 -2.31126D+01 1.15468D+00 -6.01786D+00 12 -2.89376D-01 2.32091D-01 -3.68282D-01 4.80427D-01 9.58913D-03 4.47484D-01 -1.15565D+00 6.82136D-01 -4.68331D+00 4.53860D+00 13 4.37852D+00 -2.43429D+00 4.69527D-01 -3.88140D+00 -1.27650D+00 -4.04802D-01 -2.88862D-01 5.25182D+00 -1.10597D-01 -2.07949D+01 14 8.09267D-01 -5.50435D+00 1.30632D-01 -2.42574D+00 -5.26331D-01 -2.84183D-01 2.57792D+00 1.41751D+00 2.99795D-01 3.34102D+00 15 4.62567D-01 -2.49139D-01 4.94460D-01 -3.93287D-01 -1.58626D-01 -4.38629D-01 -9.28897D-02 6.27927D-01 3.70127D-01 -1.66361D+00 16 -1.33935D+01 8.85037D+00 -1.00686D+00 -1.11769D+00 2.81257D+00 -2.09054D-01 -5.25202D-02 -3.17114D-01 1.13098D-02 -2.65234D+00 17 4.00670D+00 -2.59158D+01 5.60023D-01 6.57730D+00 9.14655D-01 7.64891D-01 -9.87192D-01 -4.49182D+00 -9.82030D-02 -3.93156D+00 18 -9.88730D-01 1.12409D+00 -5.20400D+00 -2.29132D-01 3.24634D-01 5.53850D-01 1.73249D-02 -1.38092D-02 -1.29528D-01 -3.38238D-01 19 -1.84950D+00 8.71350D+00 -3.33777D-01 -2.66524D+01 2.62336D+01 -2.03195D+00 2.93966D+00 -5.78990D+00 2.67277D-01 -6.34386D-01 20 -1.21212D-01 -2.60905D-01 -9.92682D-03 2.60942D+01 -8.68124D+01 3.33322D+00 2.89269D+00 -5.40140D+00 3.62495D-01 -1.11283D+00 21 -2.82482D-01 1.01870D+00 6.87823D-01 -2.02447D+00 3.34684D+00 -1.02278D+01 2.20890D-01 -6.61193D-01 8.78353D-01 -3.02208D-01 22 8.83501D-02 -1.09828D+00 -2.33837D-01 -4.43070D+00 1.60629D+00 -6.11398D-01 -9.31435D+01 1.23395D+01 -9.81556D+00 -2.39158D+00 23 -7.94057D-01 -9.65796D-01 -7.97133D-02 -7.06515D+00 2.64734D+00 -8.33927D-01 1.26828D+01 -1.93256D+01 1.52351D+00 8.62398D+00 24 -2.46474D-01 -1.11875D-01 2.10567D+00 -5.70110D-01 1.93926D-01 7.07473D-01 -9.82007D+00 1.45953D+00 -1.07145D+01 -4.27118D-01 25 -1.88818D+00 -8.88318D-02 -3.31937D-01 5.18912D-01 5.61759D-01 -2.04711D-01 9.89047D-02 -1.54852D-01 4.99847D-02 1.81756D-02 26 8.44175D+00 3.47883D-01 9.79552D-01 3.46931D-01 -1.39690D+00 5.74131D-02 -8.23333D-02 -3.10440D-01 -8.68520D-03 -6.04183D-01 27 -3.72992D-01 -1.03000D-02 9.23208D-01 -2.13442D-01 9.09024D-02 2.24005D+00 5.10360D-02 -1.51754D-02 -3.06411D-01 -2.15827D-01 28 -4.61180D+01 -3.83367D+01 -4.00276D+00 -4.26647D+00 -7.55308D+00 -5.29595D-01 -1.39960D+00 6.20388D-01 -3.51973D-01 -1.01582D-01 29 -3.83152D+01 -6.70078D+01 -4.18459D+00 1.35695D+00 1.99521D+00 1.49378D-01 4.11949D-01 3.39494D-01 5.64596D-02 2.16148D-01 30 -3.99651D+00 -4.18925D+00 -1.04891D+01 -5.65315D-01 -8.85680D-01 5.37034D-01 -3.57727D-01 5.94929D-02 1.59702D+00 7.31419D-03 31 -5.02387D-01 4.15383D-01 -5.10615D-02 4.55146D-01 5.30185D-01 -5.92975D-04 1.52679D+00 8.57479D-02 1.81774D-01 -1.21473D+01 32 -6.23215D-01 -2.30774D-01 -7.28577D-02 7.87422D-01 4.71369D-01 9.41363D-02 -1.51215D+00 -3.23219D+00 -1.95764D-01 -4.94269D+00 33 -7.16135D-02 6.69552D-02 -1.05325D-01 3.95548D-02 7.39953D-02 4.42911D-01 1.90076D-01 -3.30160D-02 -5.33442D-02 -7.79184D-01 34 5.15118D-01 -9.95224D-01 6.27083D-02 -7.23428D-01 1.71288D-01 -8.87556D-02 -4.30901D-01 -2.93939D-01 -7.98391D-02 1.20298D+00 35 4.98309D-01 -3.41704D-01 6.20244D-02 -4.12696D-01 -3.60761D-01 -4.66430D-02 -4.15623D-01 4.67516D-01 -3.73469D-02 8.32214D-02 36 6.05523D-02 -1.18167D-01 5.23956D-02 -1.12470D-01 1.75707D-02 6.81784D-02 -7.19226D-02 -1.44853D-02 1.63414D-01 2.66014D-02 37 -3.84480D-01 5.48473D-02 -9.96333D-02 1.58568D-01 -2.09274D-01 3.29650D-02 -4.29853D-01 4.22791D-02 -7.80944D-02 -1.70116D+00 38 -1.28011D+00 1.20590D+00 -1.55995D-01 1.12284D+00 3.01648D-02 1.26635D-01 2.91840D-01 -3.54691D-01 3.44658D-02 4.12738D+00 39 -8.96708D-02 2.25978D-03 4.52255D-01 2.50023D-02 -2.86030D-02 -1.15479D-01 -8.08503D-02 1.37151D-02 2.33287D-01 -3.41713D-01 40 2.08499D-01 -5.51416D-02 3.45283D-02 -2.60176D-01 -6.68148D-02 -3.85260D-02 3.36821D-01 2.10889D-01 6.26108D-02 -7.04250D-01 41 1.19197D-01 -4.99522D-02 2.14104D-02 -9.41320D-02 -8.07852D-02 -2.88784D-02 1.65425D-01 4.55633D-01 9.49921D-04 -8.18762D+00 42 8.11078D-02 -2.83759D-02 -6.10940D-02 -7.28963D-02 -3.84372D-02 -5.93816D-02 6.01949D-02 1.15820D-01 -3.11042D-01 -1.72690D-01 43 -4.23716D-02 -1.25611D-02 -1.72683D-03 -4.89416D-02 7.59310D-03 -4.89104D-03 1.39041D-01 1.29054D-01 2.06331D-03 -4.65206D-01 44 -1.58808D-01 1.02516D-01 -2.06687D-02 1.04472D-01 3.18824D-02 1.00108D-02 1.07851D-02 -4.53343D-02 -5.81077D-03 5.92883D-01 45 -2.79128D-03 -1.01819D-02 -3.20451D-02 -5.93350D-03 1.10447D-03 -5.09793D-03 -9.20036D-04 3.08966D-03 1.60375D-01 -8.02819D-02 46 3.88108D-03 -7.22632D-03 9.66655D-04 1.24795D-02 2.77919D-02 1.64499D-03 6.64610D-03 -4.32981D-02 1.94236D-03 -1.44024D-01 47 4.50209D-02 -6.41959D-02 2.72996D-03 -6.64597D-02 -1.61646D-02 -7.27829D-03 6.56222D-03 5.50977D-02 2.36633D-03 -1.33785D-01 48 1.93500D-03 3.09227D-03 -1.72285D-03 -1.48084D-03 6.65808D-03 2.50859D-04 3.70731D-03 3.27499D-03 -5.87947D-03 -3.82886D-02 49 -1.95942D-02 1.10056D-02 -5.39388D-03 1.25559D-02 2.18300D-02 1.98425D-03 2.73722D-03 -2.01097D-02 -1.68132D-03 9.69790D-03 50 -9.64178D-03 1.93960D-02 -5.05839D-05 1.61467D-02 -2.38466D-02 3.16437D-03 -3.34892D-03 1.42077D-02 1.96623D-03 6.49133D-02 51 -5.45609D-03 -8.00074D-04 3.16951D-03 1.22149D-03 -2.50886D-04 -7.32779D-04 -2.15514D-03 -6.54412D-03 -5.17863D-03 3.38671D-03 52 3.14921D-03 1.54590D-02 1.68428D-03 1.74036D-02 -1.00118D-02 3.44509D-03 -3.10608D-03 -1.92979D-03 6.56110D-04 -1.05774D-02 53 -4.33653D-03 1.11361D-02 -1.08259D-03 8.85728D-03 2.66930D-02 9.99292D-04 6.23120D-03 -2.14317D-02 4.03848D-04 -7.62062D-02 54 -1.18390D-04 5.88362D-03 -4.45850D-04 4.16489D-03 -3.93760D-03 3.20718D-04 -7.21720D-04 -2.22009D-03 1.70851D-03 1.96459D-04 55 1.58325D-02 -2.30106D-02 2.53770D-03 -3.58344D-02 -1.64875D-02 -6.16119D-03 1.59868D-02 5.36467D-02 1.02527D-02 -1.78791D-02 56 -1.71929D-02 -4.87425D-03 -4.07488D-03 -3.73813D-03 6.59871D-03 -2.07686D-03 3.76107D-03 -1.74403D-03 -6.50680D-03 7.58432D-02 57 -6.54703D-04 -2.13858D-04 -3.79570D-04 -4.89465D-03 7.32523D-04 4.53214D-04 1.08258D-02 1.38416D-02 -1.93926D-02 -1.55910D-02 58 -2.55834D-03 -4.23383D-03 -9.25908D-04 -4.48514D-03 -2.11305D-02 2.89724D-04 -2.41007D-02 9.18727D-03 -4.41002D-03 1.34896D-01 59 4.35143D-02 -1.53729D-02 6.08325D-03 -4.78124D-03 -3.48031D-02 1.79293D-03 -3.72388D-02 2.57621D-03 -6.89517D-03 1.49403D-02 60 -4.89459D-03 4.31357D-03 7.45235D-04 2.31302D-03 -1.62972D-03 -4.03761D-03 -8.08793D-03 -9.46500D-03 -9.95587D-03 2.54011D-02 61 -1.01239D-03 6.40278D-03 -1.02381D-03 4.97443D-03 3.75917D-03 -8.91599D-04 5.07425D-03 2.34294D-02 -1.18229D-02 2.70014D-02 62 4.41999D-02 -2.14309D-02 7.27793D-03 -4.08392D-02 -5.17320D-03 -4.90834D-03 -2.67858D-02 1.56623D-02 1.11570D-03 -9.43159D-02 63 1.34745D-03 -1.01855D-02 -1.47093D-03 5.24212D-03 4.57360D-03 -3.55992D-04 4.35727D-03 -2.91789D-03 3.29717D-02 2.03694D-02 64 3.97765D-02 -1.61752D-02 5.76206D-03 -3.67580D-02 -2.87739D-02 -8.07834D-03 1.42296D-02 7.08465D-02 -1.00809D-03 9.44746D-04 65 5.53739D-03 2.99971D-03 1.44333D-03 -9.63974D-03 8.65182D-03 -3.35810D-03 6.95558D-03 1.64974D-02 1.80046D-03 -9.86113D-02 66 1.92160D-02 -2.23261D-02 -2.17094D-03 -2.73353D-02 -1.26346D-02 -1.21436D-03 5.42993D-03 3.48471D-02 1.52346D-02 3.27727D-02 67 7.16121D-03 -1.09848D-02 2.02764D-04 -5.00361D-03 -1.07102D-02 -6.03304D-04 -2.18849D-03 8.66579D-03 1.25132D-03 9.62939D-03 68 3.83359D-03 -1.08732D-02 3.21536D-04 -7.27484D-03 -1.34511D-02 -7.09514D-04 -6.97213D-03 1.93693D-02 -1.10055D-03 1.73809D-02 69 3.45336D-03 -5.58137D-03 2.73645D-03 -1.85289D-03 -2.48268D-03 -1.67711D-03 3.71250D-03 3.87901D-03 5.41406D-04 -6.43712D-03 70 -1.48612D-03 5.20194D-03 -5.58703D-04 8.77512D-03 8.15711D-03 1.82971D-05 -3.19082D-03 -1.00840D-02 -2.06485D-03 9.46478D-03 71 1.09491D-03 -1.05085D-02 2.09447D-04 -5.64640D-03 -1.27483D-02 2.39525D-04 -1.95826D-02 6.34571D-03 -5.14414D-03 4.97957D-02 72 1.15242D-03 3.04293D-04 -1.17277D-03 4.05854D-03 4.91114D-03 2.56980D-03 -3.21040D-03 -1.24030D-03 1.89438D-03 3.63028D-03 73 7.22462D-03 -5.11790D-03 7.59788D-04 -1.08104D-02 -9.57406D-03 -1.68270D-03 -2.17254D-03 9.36120D-03 -4.81509D-04 2.93048D-03 74 6.07239D-02 -5.88269D-02 9.12889D-03 -6.33148D-02 -6.28584D-02 -8.05254D-03 -1.92488D-02 7.55087D-02 1.74656D-03 2.24130D-02 75 -1.19723D-04 -2.02809D-03 3.81741D-04 5.72296D-04 1.17138D-03 4.32793D-04 7.57366D-04 1.54628D-05 3.73166D-03 2.26745D-03 76 -5.77910D-02 4.98244D-02 -7.54169D-03 6.02726D-02 5.47054D-02 8.87689D-03 1.94884D-02 -6.48372D-02 9.70803D-04 -1.97430D-03 77 -1.79904D-02 2.11060D-02 -2.87689D-03 1.95612D-02 2.17754D-02 1.88055D-03 5.54555D-03 -2.29350D-02 -1.10863D-03 -1.85026D-02 78 1.63336D-02 -1.34376D-02 1.44206D-03 -1.76607D-02 -1.49026D-02 -3.24768D-03 -7.17142D-03 1.56370D-02 -1.45340D-03 2.98658D-03 79 1.62536D-03 5.72874D-06 7.83045D-05 -2.56754D-03 -4.88815D-04 -1.41208D-04 -1.12193D-03 2.17829D-03 -4.99831D-05 -1.83073D-03 80 1.10425D-02 -1.01719D-02 1.47695D-03 -1.09920D-02 -1.10697D-02 -1.15084D-03 -2.50742D-03 1.62274D-02 8.23540D-04 2.74660D-03 81 3.11505D-03 -3.09901D-03 7.92810D-04 -2.19233D-03 -3.94556D-03 -4.31704D-04 2.89540D-04 3.11608D-03 -8.10991D-05 -7.24513D-05 82 6.03876D-04 -8.60734D-04 -6.10254D-05 -2.02689D-03 -1.41305D-03 -2.83021D-04 -3.22336D-04 3.20553D-03 -1.41125D-04 1.50145D-03 83 1.14554D-02 -1.09932D-02 1.66848D-03 -1.21651D-02 -1.08411D-02 -1.33533D-03 -4.55067D-03 1.53453D-02 2.99765D-04 1.49172D-03 84 -2.78416D-03 2.69431D-03 -5.51803D-04 3.71140D-03 4.67360D-03 7.24194D-04 6.68248D-04 -4.00246D-03 -4.06624D-04 3.57692D-05 85 5.06679D-02 -4.67789D-02 8.55092D-03 -4.99407D-02 -4.59432D-02 -5.74853D-03 -1.80019D-02 5.39429D-02 2.61826D-03 8.18588D-04 86 -3.20972D-02 3.02498D-02 -4.35591D-03 3.32913D-02 3.39908D-02 4.45064D-03 9.77668D-03 -3.67368D-02 -1.67009D-04 -1.70476D-02 87 -1.45297D-02 1.45399D-02 -3.12111D-03 1.34202D-02 1.37081D-02 1.27233D-03 4.94155D-03 -1.33283D-02 -1.37834D-03 -6.14006D-03 88 -1.86283D-03 1.54153D-04 2.20143D-04 8.00157D-04 -2.77302D-03 1.94833D-04 1.52965D-03 -1.32066D-03 2.03889D-04 2.11641D-03 89 5.99443D-03 -7.75629D-03 2.00052D-03 -4.52667D-03 -4.98856D-03 5.10509D-04 -3.98155D-03 1.11175D-02 8.17071D-04 -5.96377D-04 90 6.69136D-03 3.33933D-04 7.33075D-04 -5.57980D-03 -3.87061D-03 -1.09009D-03 -1.16171D-03 3.40134D-03 -7.81225D-04 -3.24104D-03 91 6.18371D-04 -1.93422D-03 -2.08430D-04 -6.26792D-04 -2.26895D-03 -8.86597D-05 -6.64327D-04 2.94444D-03 -1.70775D-04 2.82985D-03 92 3.23112D-03 -8.42446D-03 6.70736D-04 -5.79221D-03 -7.59085D-03 -1.70850D-03 -1.22675D-03 1.07551D-02 -9.08142D-04 -2.60337D-03 93 -4.12447D-03 5.23964D-03 -9.21715D-04 5.91774D-03 3.55341D-03 8.08819D-04 3.02233D-05 -8.72401D-03 1.86570D-04 4.27546D-05 94 2.10791D-02 -1.71486D-02 2.76449D-03 -2.37621D-02 -2.03201D-02 -3.20711D-03 -7.37302D-03 2.30807D-02 -3.48658D-04 -1.49446D-03 95 -3.29212D-05 -2.85642D-03 7.64703D-05 5.51653D-04 -2.36155D-03 5.67910D-04 5.52057D-05 2.51682D-03 8.61699D-04 8.80240D-03 96 -1.04020D-02 8.90280D-03 -9.10860D-04 1.11103D-02 9.99899D-03 1.69726D-03 4.64047D-03 -1.08491D-02 1.05557D-03 -1.87777D-04 97 -1.97299D-02 1.85684D-02 -3.49673D-03 1.81501D-02 1.67006D-02 1.91498D-03 6.38890D-03 -1.97835D-02 -1.04853D-03 1.39699D-05 98 7.21633D-03 -7.10234D-03 7.86183D-04 -5.29195D-03 -5.57919D-03 -8.65528D-04 -3.26009D-03 6.74513D-03 -8.63765D-04 8.32961D-03 99 1.11096D-02 -1.03012D-02 2.19180D-03 -8.68703D-03 -9.23497D-03 -2.63335D-04 -4.22038D-03 1.02685D-02 7.65602D-04 3.03721D-03 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 6.65677D+01 12 -9.50498D-01 1.25206D+01 13 -4.53421D-01 -1.62249D+00 5.56212D+01 14 -9.30390D+00 3.73970D-01 9.12784D+00 5.94065D+01 15 -7.25648D-02 -7.13637D+00 4.89874D+00 7.26625D-01 1.41182D+01 16 -1.70863D+00 -3.37187D-01 -1.84644D+01 -9.58587D+00 -1.51128D+00 6.14244D+01 17 3.51587D+00 -4.67463D-01 -6.80995D+00 -1.77005D+01 -7.12902D-01 -1.93217D+00 5.49195D+01 18 -2.10539D-01 2.91327D-01 -1.51381D+00 -1.03912D+00 -5.23757D+00 5.82369D+00 -4.49503D-01 1.18372D+01 19 -9.87031D-01 -2.95249D-01 -2.94437D-01 -3.12181D-01 -2.78612D-03 -1.57565D+00 -3.37814D-02 -3.77729D-01 9.43004D+01 20 -4.83059D-01 -1.24850D-01 -1.45829D-01 6.59098D-02 -1.98295D-02 1.89220D-01 4.72474D-01 2.35633D-02 -9.67851D+01 3.18074D+02 21 -1.21537D-01 1.88283D+00 -1.26013D-03 -3.49371D-02 -2.89516D-01 -3.86383D-01 1.36844D-02 1.66125D+00 8.44756D+00 -1.23758D+01 22 -1.60579D-01 -3.99401D-01 6.05693D-01 2.74112D-01 -1.35915D-01 1.16922D-01 3.56630D-02 4.53997D-02 9.35466D-01 -2.10728D-01 23 3.52300D-01 1.01682D+00 -1.48472D-01 -1.17128D+00 -1.67906D-02 -3.55709D-02 -3.84934D-01 -3.57515D-03 6.26203D-01 1.04616D+00 24 -1.79799D-02 9.21721D-01 -1.39978D-01 5.83491D-02 1.81913D+00 4.92311D-02 1.52977D-02 -2.88209D-01 6.43069D-01 -7.62103D-02 25 -7.86241D-01 -2.03947D-01 -4.64693D+00 1.67839D+00 -7.09703D-01 -9.46819D+01 1.12468D+01 -9.78032D+00 -3.91755D-01 -1.03982D-01 26 -9.86549D-01 -5.72490D-02 -7.21129D+00 2.73105D+00 -8.42388D-01 1.13244D+01 -1.87914D+01 1.34661D+00 1.36063D+00 -1.08613D-01 27 -6.54374D-02 1.81966D+00 -6.64957D-01 1.43875D-01 1.22899D+00 -9.75644D+00 1.35799D+00 -1.16292D+01 -6.19598D-02 -3.61009D-02 28 3.55464D-01 9.02657D-03 -7.05174D-02 8.20995D-01 -2.64783D-01 3.16301D+00 3.18395D+00 2.52321D-01 1.00254D+00 3.88172D-01 29 -9.51792D-02 2.29056D-02 1.11843D+00 -9.51187D-01 1.47100D-01 -5.63278D+00 -5.62654D+00 -6.26907D-01 -4.48001D-01 8.19485D-01 30 3.90133D-02 -2.07034D-01 -2.66387D-01 1.17941D-01 2.13609D+00 2.91201D-01 4.14388D-01 8.80528D-01 5.13888D-01 5.77302D-02 31 -4.31585D+00 -8.48793D-01 -4.25013D+00 -6.35069D-01 -6.07064D-01 -5.17466D-01 -4.09179D-01 -8.63214D-02 2.92098D-01 2.75851D-01 32 -1.91386D+01 -6.45092D-01 -3.71703D+00 -9.87050D-01 -3.99480D-01 1.84519D-01 -3.07377D-03 3.71511D-02 -2.44117D-01 -2.60043D-01 33 -3.39685D-01 -3.83397D+00 -5.86114D-01 7.09252D-02 6.90746D-01 -7.02540D-02 -8.36572D-02 1.88228D-01 -5.08475D-04 3.86402D-02 34 3.33609D+00 -3.25575D-02 -1.13772D+00 -6.36817D+00 -2.12892D-01 4.52980D-01 1.77573D+00 -1.14310D-03 -1.47134D-01 -2.33590D-01 35 -7.41498D+00 8.72466D-02 -2.84591D+00 -7.29146D+00 -2.75861D-01 6.21758D-01 2.48904D-01 6.96737D-02 -5.70458D-02 -1.26486D-02 36 3.80611D-01 8.92172D-01 -1.68092D-01 -7.36818D-01 6.65688D-01 -4.31862D-03 2.21275D-01 4.20562D-01 -8.04469D-03 -2.08778D-02 37 1.22458D+00 -3.36501D-01 -8.48416D+00 2.35500D+00 -3.86792D-01 1.14382D+00 -2.18440D+00 1.71908D-01 7.85594D-02 8.66325D-02 38 -2.33241D+00 5.33325D-01 5.43113D+00 -1.79977D+01 7.64575D-01 -4.60399D-01 -4.17812D+00 -3.87894D-02 9.72582D-02 2.93865D-02 39 1.80443D-01 1.17106D+00 -4.32257D-01 4.35798D-01 -5.28749D+00 1.49637D-01 -2.37295D-01 -1.59462D-01 9.97058D-03 1.04991D-02 40 4.75013D-02 8.29641D-02 1.22363D-02 4.49293D-02 -2.63019D-02 -8.61602D-02 1.43055D-01 -3.55706D-02 3.22423D-04 1.26393D-01 41 1.68720D+00 -5.67538D-01 -6.93492D-01 -2.21992D+00 -9.66683D-02 -3.73393D-01 4.40807D-01 -6.50403D-02 1.72808D-02 1.10739D-01 42 -2.90419D-01 -1.70541D+00 -3.84269D-02 -2.13937D-01 6.91248D-01 -7.00287D-02 5.77835D-02 2.61286D-01 -3.58796D-02 2.29842D-02 43 4.12491D-02 -7.29474D-02 -4.61602D-01 -3.25112D-02 -1.15699D-01 7.98568D-02 -1.41046D-01 -6.28447D-04 3.54944D-02 3.71231D-02 44 4.00052D-01 8.63198D-02 -3.38159D-01 8.54688D-01 -3.94599D-02 -1.30272D-01 -2.23194D-01 -9.39839D-03 -7.67639D-03 -1.12109D-03 45 2.96631D-02 1.18821D-01 -1.37878D-01 -2.81360D-02 5.24624D-01 4.63923D-03 -6.43146D-03 1.03770D-01 2.09368D-02 -7.97964D-03 46 1.31668D-01 -2.32930D-02 8.08824D-02 -1.83723D-01 9.24872D-03 3.23907D-04 4.95710D-02 3.52881D-03 8.25859D-03 -4.55593D-03 47 -5.78955D-02 -5.83266D-03 -7.64853D-02 -3.34161D-01 3.35819D-02 6.65787D-02 7.36099D-02 7.93037D-03 3.93037D-03 -1.38626D-02 48 4.37739D-02 -1.95309D-02 8.85412D-03 -4.70511D-02 3.06104D-02 -1.16973D-05 1.14539D-02 -1.46176D-02 7.07532D-04 -5.56440D-03 49 -9.81069D-03 -1.18833D-03 -7.64981D-03 -2.17522D-02 3.21692D-02 6.57284D-03 -2.20494D-02 5.83575D-03 -1.82391D-03 1.13999D-02 50 -2.96214D-02 -8.73141D-03 -4.54064D-02 1.87092D-01 -2.94512D-02 -1.20750D-02 -4.36006D-02 3.49509D-03 2.00019D-03 -8.56177D-03 51 2.96725D-03 3.70680D-02 -6.23312D-03 1.25146D-02 -4.70231D-02 6.48595D-03 -7.85360D-03 -1.19592D-02 1.53083D-04 6.49961D-03 52 -4.13163D-02 -1.44966D-02 9.25048D-03 5.97402D-02 -2.79712D-02 -2.01521D-03 -1.91863D-02 2.34879D-03 4.41980D-03 3.84691D-03 53 -1.28892D-02 -9.91714D-03 5.49161D-02 -8.79844D-02 1.26853D-02 -5.96227D-03 4.86143D-03 -1.49738D-03 -2.80979D-03 1.91375D-02 54 -1.60855D-02 -1.38365D-03 -1.11248D-03 3.01809D-02 6.32513D-03 5.56393D-04 -6.23665D-03 -4.31236D-04 3.03212D-04 -7.56920D-05 55 -4.00889D-02 1.12581D-02 1.41390D-02 1.07429D-02 5.74869D-03 -2.01232D-04 2.16662D-02 -1.98346D-03 4.90639D-03 -1.02619D-02 56 7.38660D-02 2.08526D-02 -5.75647D-02 1.89432D-02 1.89600D-02 -8.71946D-03 -7.78627D-03 -3.90907D-03 -8.72364D-04 -6.38115D-03 57 -1.51294D-02 -1.59113D-02 -9.28025D-04 1.10656D-02 3.35333D-02 -4.28341D-03 3.70571D-03 -5.02117D-03 1.06548D-03 -1.50344D-03 58 2.02431D-02 1.20248D-02 -1.10117D-01 6.42299D-02 -8.83282D-03 -1.07351D-03 -9.39499D-03 -2.03328D-04 -8.59223D-03 -3.64029D-03 59 -1.92923D-01 -2.05329D-02 1.54307D-01 -6.87657D-02 -7.81329D-03 2.68960D-02 6.52849D-02 2.28651D-03 -4.92747D-04 -2.56291D-02 60 1.66727D-02 3.52229D-02 -3.27553D-02 -1.92960D-03 -1.87211D-02 2.51573D-03 -1.05144D-02 -5.54485D-03 -6.19148D-03 3.88101D-03 61 -9.27792D-02 -7.46830D-03 1.35762D-01 1.19270D-01 6.51244D-02 2.06858D-02 -1.50557D-02 -3.89231D-03 -7.23953D-03 1.44389D-02 62 -2.78757D-02 -3.96465D-03 -1.13079D-01 -2.44414D-01 -5.01858D-02 3.34902D-03 4.83828D-02 1.48943D-04 -1.19000D-02 3.31872D-02 63 -1.97620D-02 2.66846D-02 9.06645D-02 2.65095D-02 -1.00459D-01 -4.26789D-04 -7.49415D-03 1.29795D-02 -2.78742D-03 2.56468D-03 64 -4.17837D-01 6.50308D-02 1.06413D-01 3.21341D-02 -1.06056D-02 2.23521D-02 6.88785D-03 -9.99347D-03 7.04818D-03 9.36825D-03 65 -3.45662D-02 -1.54234D-03 2.30811D-02 -5.60590D-02 3.37810D-03 -1.13497D-02 1.07031D-02 5.88175D-04 5.31584D-03 1.67587D-02 66 -1.24721D-01 -9.41491D-02 3.43254D-02 -2.57531D-02 7.02423D-02 1.79921D-03 1.06605D-02 2.10897D-02 7.87643D-04 -4.41672D-05 67 -7.84015D-03 5.83653D-04 -3.45495D-03 -3.45832D-03 7.43296D-03 -2.25924D-03 -3.66736D-03 -1.98323D-03 -3.89850D-03 1.51189D-03 68 -2.55822D-02 1.21477D-03 -3.88601D-02 -1.07318D-02 -8.18354D-04 1.13832D-02 4.91977D-03 2.28167D-03 3.79647D-04 -6.22205D-04 69 -8.01861D-03 -1.15073D-03 8.69643D-03 -2.69597D-02 -1.85044D-02 -4.68057D-04 7.04629D-03 2.24119D-03 -5.88823D-03 -5.87402D-03 70 1.42078D-02 4.99965D-03 3.64085D-03 -7.59155D-03 -1.24204D-03 -3.81568D-04 -1.35468D-02 1.70553D-03 2.13751D-03 -5.05471D-03 71 -1.58162D-02 5.49893D-03 -2.11041D-02 -3.21926D-03 -7.13482D-04 8.62698D-03 1.18363D-02 9.73420D-04 -8.26973D-03 3.25137D-03 72 1.11071D-02 -9.43884D-03 -7.80453D-04 -1.33619D-03 1.04113D-02 -2.62790D-03 -7.50911D-03 -2.61926D-03 -4.53639D-04 2.67420D-03 73 -2.74931D-02 4.69790D-03 2.90846D-03 7.33085D-03 4.95037D-03 2.15452D-03 6.10261D-03 -7.63561D-04 -1.22078D-03 -4.75803D-03 74 -8.01285D-02 7.70626D-03 -2.33696D-02 -1.54905D-02 -1.70402D-02 3.53050D-02 5.72276D-02 2.33125D-03 -3.97460D-04 -2.66677D-02 75 3.04479D-03 -4.70116D-03 2.47346D-03 -4.99112D-03 -6.00835D-03 -1.50126D-03 -1.80600D-03 3.05185D-03 -2.78824D-04 3.73591D-03 76 9.34792D-02 -5.22034D-03 8.84050D-03 3.20310D-02 8.34190D-03 -3.14385D-02 -5.29612D-02 4.07507D-05 2.57777D-03 1.67694D-02 77 1.40462D-02 -1.51659D-03 1.47191D-02 1.06050D-03 4.10625D-03 -1.12121D-02 -1.63299D-02 -1.59957D-03 -1.35916D-03 2.09892D-02 78 -2.24531D-02 1.97562D-03 -3.12948D-03 -5.08137D-03 -2.12645D-03 1.12055D-02 1.56779D-02 -6.12011D-04 -3.69368D-04 -3.49351D-03 79 -3.29519D-03 5.96521D-04 5.64794D-04 -1.70114D-03 8.50321D-04 -5.01653D-04 5.63852D-04 -5.17494D-04 -5.88264D-04 -2.22248D-03 80 -1.37628D-02 1.14809D-03 -2.26323D-03 -6.43301D-03 -2.36675D-03 7.30585D-03 1.43205D-02 2.61592D-04 1.50497D-03 -9.65524D-03 81 -2.29154D-03 1.24737D-03 -6.55689D-05 -4.03018D-03 -1.22935D-03 5.07206D-04 3.84666D-03 -2.13006D-04 -1.44575D-03 -1.57007D-03 82 -8.60330D-05 8.95093D-04 -1.32389D-03 2.06413D-03 -3.90332D-04 5.70884D-04 2.84340D-03 -8.81204D-05 3.31536D-04 1.23460D-04 83 -1.56216D-02 8.87178D-04 -3.00019D-03 -7.52164D-03 -2.69693D-03 7.56915D-03 1.49634D-02 1.42938D-04 9.98424D-04 -1.27654D-02 84 4.22345D-03 -4.21238D-04 -8.00451D-05 4.61465D-03 1.34349D-03 -1.21456D-03 -2.51008D-03 -1.10466D-04 7.11786D-04 4.48994D-03 85 -6.34487D-02 4.54445D-04 -9.13964D-03 -4.37070D-02 -1.06018D-02 3.29643D-02 4.46387D-02 3.58381D-03 -6.21660D-03 -9.28730D-03 86 3.68120D-02 -3.09580D-03 1.55206D-02 3.53948D-03 4.38295D-03 -1.95326D-02 -3.08756D-02 -1.03385D-03 -4.48183D-03 2.40218D-02 87 1.23611D-02 -4.90576D-04 3.75510D-03 7.17914D-03 3.45256D-03 -9.85479D-03 -1.02936D-02 -1.96514D-03 4.13873D-03 -1.32838D-03 88 4.20472D-03 2.07044D-06 -1.10680D-03 -6.18461D-03 6.90006D-04 -1.20513D-03 -1.69502D-03 1.00306D-04 -4.12168D-03 6.58346D-03 89 -9.92526D-03 1.34855D-03 1.92805D-03 -8.63814D-03 -9.42712D-04 5.08100D-03 1.07469D-02 3.42218D-04 -1.57738D-03 -4.63656D-03 90 -5.38413D-03 -1.63749D-04 -1.97164D-03 -3.63099D-03 -5.27677D-04 2.71594D-03 8.13572D-03 7.95091D-04 2.79563D-03 -2.33455D-03 91 4.65632D-03 6.29422D-04 5.74225D-04 -3.22517D-03 -1.11223D-04 -3.12090D-05 2.03377D-03 -4.63120D-06 -1.27898D-03 -1.62970D-03 92 -7.49168D-03 -3.25675D-04 -2.97488D-03 -1.02457D-02 -1.09089D-03 2.95136D-03 1.11940D-02 4.71838D-04 4.93048D-03 -1.63790D-03 93 3.91241D-03 1.25265D-04 -5.94079D-04 2.32856D-03 7.72866D-04 -2.74198D-03 -1.11092D-03 -4.03312D-04 1.39419D-03 -1.19167D-03 94 -3.40226D-02 9.75525D-04 -2.87913D-03 -1.10047D-02 -2.90253D-03 1.18904D-02 1.97594D-02 2.00810D-04 -1.77980D-03 -6.30864D-03 95 9.42074D-03 -2.45635D-04 -5.17328D-03 7.14902D-03 5.59729D-04 1.72218D-03 2.64679D-03 7.39481D-04 2.35596D-03 -7.24365D-03 96 1.60664D-02 -1.32703D-03 3.98927D-03 3.74139D-03 6.96067D-04 -6.94655D-03 -9.93115D-03 1.43996D-04 3.75897D-04 4.04515D-03 97 2.14049D-02 -3.18181D-04 2.90534D-03 1.81107D-02 3.34724D-03 -1.37234D-02 -1.55994D-02 -1.55863D-03 3.02218D-03 1.92566D-03 98 -1.12899D-03 1.14981D-03 -7.30534D-04 2.72226D-03 6.10804D-04 4.18177D-03 4.00423D-03 -5.36273D-04 -6.18273D-04 -9.49651D-04 99 -1.14081D-02 -2.64112D-04 -1.63438D-03 -7.66121D-03 -2.78173D-03 7.45249D-03 8.27670D-03 1.58162D-03 -1.69826D-03 -1.74938D-03 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 2.57443D+01 22 6.37648D-01 3.41994D+02 23 4.74891D-02 -4.64741D+01 6.28147D+01 24 -4.38558D+00 3.74845D+01 -5.60430D+00 2.72223D+01 25 -7.13803D-02 -9.36087D-02 5.01781D-02 1.29445D-01 3.46337D+02 26 1.57835D-01 1.04221D-02 1.31988D-01 -5.22735D-03 -4.32272D+01 6.08097D+01 27 1.97476D-01 1.40383D-01 4.19573D-03 -1.13748D+00 3.73706D+01 -5.16343D+00 2.89492D+01 28 5.23025D-01 -7.74344D-01 -1.20659D+00 -1.23248D-01 7.15471D-01 -5.64720D-01 6.23841D-01 1.66657D+02 29 -7.13334D-02 3.50437D-01 1.87648D-01 4.17237D-02 2.78169D-01 1.15145D+00 1.76171D-03 1.42094D+02 2.45002D+02 30 -3.48255D+00 -1.20990D-01 -1.52374D-01 3.44015D-01 6.54149D-01 -9.14479D-02 -4.54898D+00 1.57635D+01 1.54610D+01 2.68117D+01 31 -3.50648D-03 3.24112D-01 -3.56405D-01 1.20518D-01 -2.00751D-01 -3.65968D-01 -1.17274D-02 2.90564D-02 -6.09072D-02 4.75428D-03 32 -1.74525D-02 -6.62573D-02 8.11211D-01 -3.36570D-02 -1.99331D-03 -2.79214D-02 -3.08958D-03 -3.57189D-02 8.06497D-02 -4.76124D-03 33 3.27391D-01 1.17213D-01 -4.20264D-02 -7.90552D-01 -1.96045D-02 -3.30261D-02 -7.29618D-02 6.72568D-03 -1.04548D-02 -4.98389D-02 34 -7.97052D-03 -1.85528D-01 3.66375D-01 -7.33889D-03 -1.03790D-01 -1.09168D-01 -1.25727D-02 1.23521D-02 1.22035D-01 2.23701D-02 35 -1.25341D-02 1.50155D-01 -1.43805D-02 1.58424D-02 -2.66829D-02 6.22055D-02 -6.59595D-03 6.90376D-02 -1.42696D-01 8.14798D-03 36 -8.29046D-02 2.03882D-03 3.56584D-02 -1.50079D-01 1.39484D-02 -2.33818D-02 -1.17701D-01 3.18329D-02 2.46427D-02 -2.02876D-01 37 1.53962D-02 -5.48475D-02 4.17254D-01 -1.19863D-02 4.15717D-01 5.37876D-01 1.60484D-01 1.42194D-01 -3.67218D-01 -1.53159D-02 38 1.52099D-02 1.24502D-01 -4.39131D-01 1.77475D-02 1.34448D-01 5.12844D-01 2.51963D-02 4.91955D-02 -2.10744D-01 1.15758D-02 39 -3.83135D-02 -2.05983D-02 5.37145D-02 8.86936D-03 1.51249D-01 5.49215D-02 -9.12707D-01 -2.17815D-02 -3.88469D-02 2.78948D-01 40 -1.22428D-02 -3.42793D-01 -1.34108D-01 -3.64803D-03 1.12335D-01 -7.51956D-02 -2.65879D-02 -9.04292D-03 1.00417D-02 -2.59272D-03 41 1.23199D-02 7.12578D-01 -6.72557D-01 1.43848D-01 -2.79585D-01 -4.35142D-01 -5.30937D-02 5.57926D-02 -3.17666D-02 4.35918D-03 42 1.30988D-01 -6.05210D-02 2.97506D-02 5.14530D-02 -3.02510D-02 -1.80276D-02 2.21548D-01 -1.00730D-02 5.65309D-03 3.24596D-02 43 1.72900D-02 1.09594D-02 -2.39818D-02 -1.77149D-03 1.00599D-02 2.05014D-02 -4.13798D-03 2.81242D-02 -4.00567D-02 9.75777D-03 44 1.31992D-03 -4.01453D-02 4.31075D-02 -7.14934D-03 3.52715D-02 -2.46999D-03 8.65513D-03 5.49831D-03 2.57850D-02 -2.36952D-03 45 -1.11048D-01 1.08596D-02 -3.91814D-03 3.39377D-02 3.00315D-03 8.64253D-04 3.18613D-02 1.53632D-02 -3.06970D-03 -6.27992D-02 46 -1.32711D-03 -3.03940D-03 7.35861D-03 1.58558D-03 -1.26818D-02 -2.33005D-02 -3.89851D-03 -5.21819D-03 -1.47512D-03 -1.16260D-03 47 -2.92053D-03 1.45840D-02 -1.37690D-02 1.69881D-03 -1.74550D-02 3.46552D-03 5.11524D-03 1.14085D-02 -1.88417D-02 -1.13588D-04 48 3.52165D-03 2.69542D-04 -4.73144D-03 3.38896D-03 -1.78283D-03 -2.63888D-03 6.78215D-03 -3.08796D-03 1.19572D-03 6.11667D-03 49 1.84551D-03 -4.75862D-03 -6.69030D-03 1.19266D-03 1.11697D-02 1.22453D-02 3.57168D-03 9.36696D-03 9.93362D-03 -1.54195D-03 50 8.68260D-04 1.30644D-02 -1.15910D-02 1.91966D-03 -7.09731D-04 5.70436D-03 -7.56088D-03 -2.88994D-03 -1.31103D-02 -3.27271D-03 51 -1.23105D-03 7.68501D-03 9.75659D-03 -1.27929D-03 8.66076D-03 3.02275D-03 3.22856D-03 1.22818D-03 -9.32212D-04 7.28255D-03 52 2.50326D-04 5.87283D-03 -1.10016D-03 -1.79724D-03 2.64636D-03 5.72173D-03 -4.80612D-03 8.90652D-04 -2.45570D-03 -1.17498D-04 53 -2.54389D-03 -1.18980D-02 3.24328D-03 -2.31558D-03 -2.42417D-03 -1.02512D-02 1.35148D-03 6.68356D-03 2.40292D-02 1.07413D-03 54 -2.55908D-04 6.39829D-04 -3.27639D-03 2.58704D-03 5.23672D-04 2.26658D-03 4.81324D-03 -3.95963D-03 -2.21816D-03 1.11183D-03 55 -5.10596D-03 1.52192D-02 -9.38221D-03 2.80185D-03 -5.45788D-05 1.10497D-02 1.62435D-03 -3.27607D-03 -7.33382D-03 2.70188D-04 56 1.07973D-03 -3.85823D-03 1.29674D-02 1.54831D-03 -3.35410D-03 -3.14293D-03 3.08001D-03 2.86315D-03 5.24707D-03 -2.31663D-03 57 1.22856D-02 3.35744D-04 -1.53000D-03 2.38757D-03 7.36365D-03 5.22456D-03 5.09215D-03 1.18513D-03 4.10311D-03 -1.19028D-03 58 4.13034D-04 -4.49514D-03 1.67551D-02 -2.69888D-03 -2.51101D-03 -7.06474D-03 3.22909D-03 2.06614D-03 9.00120D-04 -6.08095D-04 59 3.55711D-03 2.50816D-02 -1.77264D-02 -2.26313D-04 -1.49313D-02 -8.53942D-03 -5.89538D-03 -5.23762D-03 -1.56090D-02 8.38142D-04 60 3.53874D-03 7.72277D-04 3.45035D-03 4.56202D-03 2.33152D-03 -4.47904D-03 3.51914D-03 -2.85554D-03 -1.38821D-03 2.35342D-03 61 -2.15338D-03 1.08833D-02 -2.92856D-02 9.84682D-06 -1.07678D-02 1.67738D-02 4.40455D-03 2.00147D-03 -1.45100D-03 -1.87485D-03 62 -1.69353D-03 -2.38006D-03 3.01679D-02 6.49870D-05 -7.37736D-03 -3.59639D-02 -5.26645D-03 2.12781D-02 3.85186D-02 3.57665D-03 63 -1.07671D-02 -1.32230D-02 -3.26584D-04 -1.08580D-02 -1.04943D-02 2.39830D-02 -3.10531D-03 5.98097D-03 1.04318D-03 1.67869D-03 64 -4.99757D-03 -8.64300D-03 -5.41072D-03 -1.40449D-03 -2.37695D-02 2.14998D-02 1.37452D-03 -9.45970D-03 -1.53491D-02 -3.40113D-04 65 -3.32125D-03 8.43729D-03 9.81827D-02 -2.77147D-04 1.46697D-02 1.24349D-02 1.00829D-02 8.63126D-04 1.77348D-02 5.22075D-03 66 2.66401D-03 -2.11691D-03 -3.04001D-02 6.48779D-03 -2.62490D-02 2.97356D-03 -2.17921D-02 -2.96898D-03 -1.28265D-02 -6.64989D-03 67 -2.63536D-03 -1.23253D-02 -3.86906D-05 -2.18552D-03 -2.21426D-02 -9.67172D-03 -3.89098D-03 2.04609D-03 -1.64725D-03 -1.85100D-03 68 -2.95616D-03 1.28757D-02 -8.70988D-03 -1.94854D-03 -2.49515D-03 7.42721D-03 2.42563D-03 5.15122D-03 3.28801D-03 1.73342D-03 69 4.00177D-03 -2.85296D-03 -9.59231D-03 4.87179D-03 -1.31059D-02 -2.12544D-04 -1.13790D-03 -8.17740D-03 -5.16571D-03 4.45105D-04 70 -3.97690D-03 -8.06216D-03 2.98529D-03 -6.86869D-03 -1.59004D-02 -9.90480D-03 -2.97445D-04 -2.41639D-03 -5.04786D-03 -1.78951D-03 71 2.37316D-03 1.49026D-02 -1.12588D-03 2.78384D-03 3.03523D-03 7.84001D-03 2.44730D-03 6.31990D-03 6.61878D-03 2.78941D-03 72 -2.21547D-03 -1.62544D-02 7.55801D-03 -2.12700D-03 -1.81392D-02 -1.17415D-03 6.98804D-03 5.50459D-05 2.70120D-03 3.87132D-03 73 1.94725D-03 1.11679D-02 -7.15172D-03 4.92411D-03 6.36427D-03 4.09398D-03 5.77659D-03 3.31829D-04 -3.16591D-03 3.21821D-03 74 -3.22064D-03 2.38391D-02 2.05076D-03 2.80846D-03 -1.77177D-02 1.14825D-02 -4.38205D-03 -7.30807D-03 -3.15602D-02 4.02722D-04 75 -2.23118D-03 -6.60350D-03 4.33673D-03 -5.18413D-03 -6.78437D-03 -3.57066D-03 -6.37524D-03 9.28358D-04 -2.12685D-04 -2.26323D-03 76 4.89282D-04 -3.41935D-02 1.12367D-02 -1.08007D-02 -5.60069D-04 -1.21766D-02 -1.48970D-03 1.51490D-04 1.83728D-02 -2.54080D-03 77 -9.35914D-04 -7.23888D-03 5.04821D-04 -8.38841D-04 1.35452D-02 -5.85874D-03 3.12731D-03 1.18767D-02 2.16893D-02 8.66651D-04 78 6.07614D-04 1.52719D-02 -3.31656D-03 5.94462D-03 2.28446D-03 5.41836D-03 2.10291D-03 2.00856D-03 -2.83667D-03 9.59905D-04 79 1.08402D-03 5.64535D-03 -5.34039D-03 2.35006D-03 -9.22105D-04 -1.84690D-03 -1.74066D-03 -4.19787D-04 -1.03188D-03 -1.09523D-03 80 -1.67711D-04 5.07884D-03 -1.31432D-03 1.90622D-03 -6.25685D-03 1.49419D-03 -2.94410D-03 -4.18189D-03 -9.01077D-03 -1.16913D-03 81 -7.04429D-04 -1.62043D-03 -5.06752D-03 -1.06655D-03 1.24698D-03 5.04327D-04 2.46962D-04 -1.06360D-03 -4.98278D-03 1.77292D-04 82 -5.09248D-04 -1.07930D-04 9.09622D-04 -6.57635D-04 1.36480D-03 1.72151D-04 8.47893D-04 -3.09021D-04 6.42202D-04 -3.46586D-04 83 1.40827D-03 6.90539D-03 -2.51790D-03 2.84809D-03 -4.46085D-03 3.86229D-04 -1.95177D-03 -3.60820D-03 -9.17828D-03 2.93773D-04 84 2.99860D-04 -3.18444D-04 2.89934D-03 -1.08152D-04 -1.68087D-03 1.38224D-03 -1.23855D-04 2.44834D-03 4.15808D-03 2.01926D-04 85 -5.72959D-03 7.74242D-03 1.09717D-03 -4.81111D-03 -2.41894D-02 1.75671D-03 -8.77600D-03 -2.25131D-03 -1.91061D-02 -1.37502D-03 86 1.42658D-03 -2.46772D-02 2.23333D-03 -2.52570D-03 3.72656D-03 -9.24744D-03 1.62943D-03 7.49334D-03 2.45296D-02 1.53886D-03 87 2.74395D-03 -5.25246D-04 -1.42644D-03 3.97617D-03 1.07146D-02 -3.42668D-03 5.13462D-03 3.12987D-04 4.80568D-03 9.29006D-04 88 6.01055D-04 -1.26511D-02 2.61229D-03 -4.05780D-03 -5.86775D-03 2.40606D-03 1.09782D-03 4.06227D-04 2.19671D-03 5.62357D-04 89 3.88357D-03 -6.50100D-03 -1.15604D-03 3.10138D-03 -1.07803D-02 -6.52448D-04 1.22110D-03 -2.68449D-04 -1.86060D-04 5.95812D-03 90 -1.17018D-03 1.12604D-02 1.46239D-03 -7.86554D-04 2.24534D-03 3.67671D-03 1.89617D-03 5.79829D-04 -2.55014D-04 2.27756D-04 91 5.35749D-04 -1.40551D-03 -1.44649D-03 5.55734D-05 -6.89355D-03 1.88860D-04 -2.98579D-03 -1.92573D-03 -6.79149D-03 -2.60581D-03 92 -6.17197D-03 4.16658D-03 -5.85493D-04 -7.44732D-03 5.46695D-03 -2.79729D-03 4.71671D-03 7.34383D-03 1.18228D-03 1.19603D-03 93 8.42092D-04 -1.44002D-03 -3.91403D-03 2.48198D-03 9.36090D-03 -7.03253D-03 8.83097D-04 8.99676D-04 -3.71419D-03 -6.71886D-04 94 6.83864D-04 1.55377D-02 -7.66558D-03 4.56268D-03 3.94805D-03 4.96283D-03 2.28513D-03 7.93544D-05 -4.80072D-03 1.86061D-03 95 -8.04844D-05 -1.59737D-03 2.65309D-03 -1.23757D-03 -6.66406D-03 2.35919D-04 -2.47936D-03 -3.24040D-03 -5.91082D-03 -1.09679D-03 96 -8.51567D-04 -9.31830D-03 1.17752D-03 -4.55669D-03 -1.14816D-03 -3.12404D-03 -2.91209D-03 -2.97221D-05 2.67071D-03 -1.86222D-03 97 2.46647D-03 -7.15150D-04 -1.67291D-04 2.27750D-03 1.14039D-02 2.14274D-04 4.65848D-03 5.44184D-04 8.10461D-03 7.72587D-04 98 2.61125D-04 -1.21402D-03 1.19456D-03 5.79947D-04 -5.97905D-03 2.02677D-03 -1.60054D-04 7.70823D-04 -3.01180D-03 1.17927D-04 99 -2.13924D-03 -1.38587D-06 1.22402D-03 -2.90379D-03 -9.45949D-03 1.07510D-03 -3.94266D-03 -1.16011D-03 -5.50384D-03 -9.16775D-04 31 32 33 34 35 36 37 38 39 40 ----- ----- ----- ----- ----- 31 6.54558D+01 32 6.19746D+00 4.30747D+01 33 5.34172D+00 1.06735D-01 5.35593D+00 34 -1.44584D+01 5.23933D+00 -1.05077D+00 5.33719D+01 35 5.44379D+00 -1.40272D+01 6.67531D-01 6.49643D+00 6.35610D+01 36 -1.26336D+00 8.82219D-01 -4.56461D+00 5.06980D+00 2.24510D-01 1.45953D+01 37 -7.08427D+00 1.71351D+00 -1.05357D+00 -2.55851D+01 -7.04518D+00 -2.29589D+00 3.98256D+01 38 -1.27001D+00 -6.02740D-02 -2.20667D-01 -9.40783D+00 -1.15531D+01 -1.01653D+00 4.06042D+00 3.54185D+01 39 -1.02037D+00 1.55811D-01 1.47635D+00 -2.23842D+00 -7.43153D-01 -6.37113D+00 3.86213D+00 2.06450D-01 7.50387D+00 40 -1.17641D+02 -2.14034D+01 -8.18899D+00 -3.55007D+00 -2.74447D+00 5.12032D-02 -3.47703D-01 5.89676D-01 -2.30839D-01 4.53288D+02 41 -2.11571D+01 -2.40480D+01 -1.15679D+00 4.26883D+00 5.12814D+00 5.65917D-02 2.16127D+00 -7.40490D-01 3.65415D-01 8.78203D+01 42 -7.30849D+00 -9.54193D-01 -8.54072D-01 -5.50826D-01 -2.90979D-01 -2.48432D+00 -2.91722D-01 2.49139D-01 1.65661D+00 3.10997D+01 43 7.13638D-01 2.37719D+00 6.58452D-02 -8.79773D+00 -1.33213D+00 -8.00256D-01 -2.26741D-01 -2.98541D+00 1.43571D-02 -1.91735D-02 44 2.89265D-01 -2.38306D+00 1.18626D-01 -4.24584D-01 -1.87383D+01 1.11727D-01 -1.78984D+00 -2.48330D+00 -2.38238D-01 -1.30402D-02 45 6.45416D-02 3.42723D-01 1.21126D-01 -7.98388D-01 -1.46077D-03 -4.88511D+00 1.89467D-02 -3.49344D-01 -7.53692D-02 1.94645D-02 46 -1.07265D-01 1.44060D-01 -7.92004D-02 -7.63361D-02 -1.63748D+00 2.39892D-02 2.43772D-01 4.96999D-01 -2.61074D-02 2.10666D-02 47 -1.20457D-01 1.62363D-01 -3.59685D-02 -2.90338D+00 -1.77280D+00 -6.84616D-01 2.64944D-01 -6.94626D-02 3.05982D-04 -1.90025D-01 48 -3.23907D-03 1.06063D-02 1.88048D-02 7.46943D-02 -3.15705D-01 1.69675D-01 1.86907D-02 1.38361D-01 1.50696D-01 -7.54745D-03 49 3.50736D-03 3.32667D-02 1.70727D-02 -4.46347D-01 -5.29380D-02 -2.67364D-01 4.24885D-02 -9.03920D-02 -1.42093D-02 2.33125D-02 50 1.03662D-01 -4.48553D-02 3.46183D-02 -6.64465D-02 6.93959D-01 -1.93008D-02 -9.78188D-02 -2.95656D-01 1.58973D-02 1.03532D-02 51 5.45413D-03 3.98007D-03 -1.72378D-02 -2.57972D-01 5.38284D-02 4.46381D-01 -5.26760D-03 -6.54073D-02 2.62603D-02 2.38274D-02 52 3.61642D-02 6.13095D-02 1.12060D-02 -2.37578D-01 -5.33438D-02 3.11398D-03 3.85114D-02 -8.83424D-02 4.58497D-02 5.72998D-02 53 -2.93515D-02 1.04041D-01 -1.31751D-02 -9.40396D-02 -4.94535D-01 -3.98051D-03 1.08690D-01 1.72636D-01 1.13113D-02 3.21275D-02 54 1.12006D-02 1.55608D-02 7.20318D-04 -6.55822D-02 -3.21677D-03 -6.28196D-02 6.55706D-03 -4.86371D-02 -7.00530D-03 1.46640D-02 55 8.12693D-02 9.21466D-02 9.67512D-03 -3.10808D-01 3.84214D-01 -2.35054D-01 -4.58398D-02 -9.16881D-02 5.50015D-03 -2.45625D-02 56 -3.02072D-02 -1.66075D-01 -5.28675D-06 4.86723D-01 5.46324D-01 1.10897D-01 -1.44912D-01 -3.69994D-02 -6.82226D-02 -6.04503D-02 57 2.98353D-02 6.02616D-02 1.94353D-02 -2.65056D-01 2.59312D-02 4.47614D-01 1.93441D-02 -2.46840D-02 -5.55189D-02 4.73551D-03 58 -1.81084D-02 -4.11132D-01 -3.01911D-02 1.20571D+00 1.02663D+00 1.92180D-01 -2.79710D-01 -2.45507D-01 -7.94357D-02 -6.67432D-02 59 -2.90723D-01 -9.06509D-02 -2.13773D-02 1.95641D+00 -3.19433D+00 6.31533D-01 3.47132D-01 7.53775D-02 1.24998D-01 2.05793D-02 60 -3.12181D-02 -1.19463D-01 1.45132D-01 1.72854D-01 2.94338D-01 2.56038D-01 -7.80003D-02 3.33372D-04 4.81065D-02 -2.35208D-02 61 3.21052D-02 2.65355D-02 1.90750D-02 -3.94831D-01 -4.08922D-01 2.00573D-01 1.23573D-01 -3.50021D-01 4.76826D-02 1.82552D-02 62 -2.29729D-01 1.92643D-01 -3.30371D-02 2.88313D-01 1.06193D-02 2.33316D-02 2.15287D-01 -1.66889D-01 3.52242D-02 -3.79519D-02 63 6.05980D-02 -6.02423D-02 1.03629D-02 2.15726D-01 2.44651D-02 -9.06420D-01 -4.21793D-02 -5.12380D-02 7.54635D-03 -1.20591D-02 64 2.57660D-01 1.99683D-01 1.08756D-01 -3.49604D-01 7.26567D-01 1.99218D-01 1.28159D-01 -2.98109D-02 4.08137D-02 7.65935D-01 65 -4.20757D-02 -3.19231D-01 -6.63698D-02 1.12639D-01 2.81916D-02 -4.19435D-02 7.60107D-02 1.13034D-01 6.96137D-03 -8.11312D-01 66 1.21973D-02 6.20244D-02 -2.25835D-02 1.43303D-01 4.08051D-02 -8.75741D-01 1.12829D-01 7.09331D-02 -1.57652D-02 -1.63385D-01 67 -1.33790D-02 6.74256D-04 -1.38317D-03 3.10447D-02 4.55700D-02 -3.50680D-02 2.90135D-03 9.79000D-03 8.96361D-03 -4.47147D-03 68 9.68820D-03 5.26630D-03 8.38506D-03 -3.94098D-01 1.43558D-01 -9.29953D-02 -1.66420D-03 -1.45304D-01 -2.30531D-03 -3.25770D-02 69 -3.17181D-03 1.96823D-03 1.64322D-04 -2.83791D-02 1.80828D-02 1.35567D-01 1.57666D-02 1.25530D-02 -4.23814D-02 -2.05262D-02 70 -1.03852D-02 -5.33422D-02 1.26291D-02 1.24457D-01 -3.38665D-02 4.02730D-03 -2.00954D-02 9.07277D-03 -5.67077D-03 -2.71464D-02 71 -5.37484D-02 -1.21164D-01 -7.72967D-03 4.24781D-01 3.89185D-02 9.42835D-02 -4.03184D-02 -1.12283D-02 -1.17637D-02 -2.31039D-02 72 6.81698D-03 -8.54197D-03 -5.79038D-02 -7.38912D-03 3.83494D-03 6.76741D-02 -5.10724D-03 1.11996D-02 -1.85606D-03 1.03748D-03 73 1.77255D-02 -1.27661D-02 5.03764D-04 -7.94931D-03 3.71372D-02 1.51209D-02 1.12605D-02 -1.44874D-02 -5.79389D-03 -4.34291D-03 74 9.62228D-03 -4.04818D-02 -1.44565D-03 2.20698D-02 2.79987D-01 2.95245D-03 -5.70987D-02 -8.08986D-02 7.49834D-03 -7.60259D-02 75 -5.07567D-03 -9.96255D-04 5.17656D-03 3.69969D-02 -3.34466D-03 -8.97246D-02 -8.28402D-03 7.38327D-03 1.56617D-02 -4.94595D-03 76 -1.60006D-02 1.96938D-02 5.43279D-03 2.33902D-02 -1.61652D-01 -1.89275D-02 7.27092D-03 3.36096D-02 -2.12820D-03 5.76927D-02 77 7.54675D-03 1.72424D-02 5.44551D-04 -3.73678D-03 -8.41922D-02 1.42584D-02 1.03919D-02 3.08035D-02 -5.36416D-03 4.10189D-02 78 4.30110D-03 -1.62044D-02 -4.64721D-03 -1.33371D-02 4.48957D-02 4.80096D-03 -2.15866D-03 -1.75205D-02 -1.00469D-03 -6.58727D-03 79 4.15955D-04 1.18404D-03 -2.52526D-04 -4.97554D-03 -5.65916D-03 2.58720D-03 3.08130D-03 -1.61967D-03 -1.21119D-03 3.02357D-03 80 -2.71714D-03 -2.01443D-03 -1.52864D-03 -4.62497D-03 2.72706D-02 6.12796D-04 1.63964D-03 -6.99317D-03 2.54072D-03 -1.99561D-02 81 -1.49066D-03 -6.96303D-05 -8.11969D-04 -1.07624D-03 9.08505D-04 3.49799D-03 -1.59631D-03 -1.60872D-03 1.03594D-03 -8.01713D-03 82 6.34701D-05 -4.62818D-04 -4.34083D-04 -5.46804D-04 1.02270D-02 3.00573D-03 1.83092D-03 -3.00651D-03 3.32461D-04 -4.64429D-03 83 -1.02972D-03 -1.20748D-03 -1.52719D-03 -6.87150D-03 2.59228D-02 -4.76907D-04 4.07946D-03 -6.51845D-03 2.75472D-03 -1.88154D-02 84 -1.60169D-03 5.52823D-04 3.00508D-04 9.06293D-04 -8.54396D-04 2.74968D-03 -4.37621D-04 1.70085D-03 -8.75129D-04 2.60175D-03 85 -6.62052D-03 -1.52136D-03 3.20412D-04 2.37728D-03 1.30532D-01 -1.67665D-02 -4.06831D-02 -2.84188D-02 1.19709D-02 -3.49905D-02 86 2.31563D-03 2.36262D-02 1.22327D-03 3.15915D-03 -1.22305D-01 -8.35024D-03 9.19294D-03 4.04164D-02 -3.37421D-03 4.06070D-02 87 7.80946D-03 1.19597D-02 -1.39188D-04 -3.25844D-03 -3.67715D-02 4.62653D-03 1.94208D-02 2.05585D-02 -7.19759D-03 6.88302D-03 88 1.53900D-03 -6.53075D-04 -1.97144D-04 2.71674D-03 2.59105D-03 -1.00703D-03 -3.64425D-03 2.07987D-03 -1.01185D-03 -1.28745D-02 89 1.84675D-03 -2.76369D-04 -2.29081D-03 -1.33721D-03 1.27519D-02 4.81676D-03 -5.97269D-03 -7.92253D-03 -1.32558D-03 -1.69630D-02 90 -6.05347D-04 4.16569D-04 -8.03047D-04 -7.15252D-03 9.26525D-03 1.29653D-03 2.30749D-04 8.61700D-05 -4.02944D-04 1.66522D-02 91 6.88600D-04 2.15542D-03 -3.15194D-04 1.70673D-03 4.39358D-03 -1.84078D-03 -1.57696D-03 -1.46966D-04 -1.05349D-03 -1.63893D-02 92 3.59132D-03 6.12662D-04 -1.47752D-03 -3.80283D-03 1.45111D-02 -1.33541D-03 -5.04042D-03 -8.99367D-03 1.73075D-03 6.72411D-03 93 -4.87558D-03 -2.22313D-03 -1.42887D-03 -1.97083D-04 -9.84126D-03 5.74025D-04 2.94085D-03 -4.15438D-03 -1.65036D-03 4.74914D-03 94 8.28898D-03 -9.92187D-03 -1.46507D-03 -1.49801D-02 5.55022D-02 3.13238D-03 1.90032D-03 -1.22036D-02 1.41981D-03 -2.18464D-02 95 -7.08340D-03 -7.74003D-03 3.75813D-04 2.59797D-03 1.53842D-02 -1.39694D-02 -5.79405D-03 -1.62305D-02 1.11394D-03 -4.27343D-03 96 -2.02717D-03 7.78561D-03 3.68428D-03 1.17423D-02 -2.73284D-02 1.21376D-03 8.97710D-04 1.19987D-02 1.53017D-03 4.53215D-03 97 7.62725D-03 4.07916D-04 5.89985D-04 -3.79184D-03 -4.29199D-02 5.05993D-03 1.84360D-02 8.67542D-03 -4.64280D-03 1.15496D-02 98 3.72329D-05 -1.80798D-02 -1.50888D-03 7.28842D-03 2.61090D-02 1.22937D-02 -9.61841D-03 -1.56229D-02 -3.39650D-03 -1.35163D-02 99 -4.23259D-03 -5.38772D-03 4.89090D-04 7.07525D-03 2.52708D-02 8.86736D-04 -1.08006D-02 -1.01568D-02 5.41590D-03 -9.76467D-03 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 7.69826D+01 42 5.82313D+00 9.90406D+00 43 -6.46770D-02 3.33152D-02 5.35928D+01 44 1.40446D-01 -6.38796D-02 5.88324D-01 5.42933D+01 45 6.29863D-04 -3.00844D-01 1.05854D+01 -1.08035D+00 1.53984D+01 46 5.77754D-01 2.65600D-01 -2.22805D+01 -7.26554D+00 -4.29040D+00 5.46161D+01 47 -2.78290D-01 -9.20132D-02 -2.98557D+00 -1.26631D+01 -5.58535D-01 -2.25499D+00 5.79259D+01 48 1.99841D-01 -6.34931D-02 -4.49924D+00 -1.78959D+00 -6.56191D+00 1.23086D+01 -2.43952D+00 1.47034D+01 49 -2.55736D-01 -6.15306D-02 1.56496D+00 -2.74466D+00 3.25285D-01 -1.04831D+01 -4.92340D+00 -1.35466D+00 5.74613D+01 50 -1.40887D-02 6.47118D-02 -6.41608D+00 -1.69831D+00 -1.68798D+00 3.50836D-01 -2.80548D+01 8.66662D-01 3.63814D+00 5.71959D+01 51 -3.25937D-02 -1.24239D-01 4.62748D-01 -7.83522D-01 7.55574D-01 -1.59854D+00 -5.29110D-01 -5.53313D+00 1.27109D+01 -5.31242D-01 52 -1.57817D-02 4.88564D-02 -5.23434D+00 6.77792D-01 -1.31393D+00 3.50275D+00 5.61937D+00 6.18994D-01 -2.04504D+01 4.02972D+00 53 -2.04795D-02 1.56654D-02 7.13533D-01 4.75113D-01 1.53028D-01 1.47325D+00 -3.54780D+00 6.50413D-01 9.55675D+00 -1.46538D+01 54 -1.39144D-02 3.53038D-02 -1.53490D+00 1.79633D-01 -9.79876D-01 9.54246D-01 1.91717D+00 6.39885D-01 -4.29181D+00 1.02928D+00 55 -3.90212D-02 -4.68286D-02 3.49088D+00 1.47845D+00 7.07832D-01 -1.84420D+00 -2.52317D+00 -3.27422D-01 -4.21889D+00 2.85841D+00 56 5.55947D-02 -2.43303D-02 5.03778D+00 -3.57373D+00 1.55557D+00 -2.36103D+00 -3.49018D+00 -5.98237D-01 -7.29760D-01 5.02757D+00 57 -1.72646D-02 2.05843D-02 6.22516D-01 6.20283D-01 7.23589D-01 -3.02592D-01 -6.23110D-01 -4.38706D-01 -1.45072D+00 7.67299D-01 58 -6.95837D-03 -3.01985D-02 -1.94749D+01 8.74662D+00 -3.91200D+00 -4.29526D+00 -5.33378D-01 -1.38329D+00 -8.54282D-01 1.87573D+00 59 -6.17141D-02 3.82027D-02 4.51025D+00 -1.49374D+01 1.47546D+00 2.66286D+00 4.89115D+00 6.21555D-01 1.85150D+00 -4.47437D+00 60 1.35094D-02 -4.65735D-02 -3.73541D+00 2.71417D+00 -6.76653D+00 -1.50498D+00 -3.51851D-01 2.48651D-01 -2.14990D-01 7.17958D-01 61 -1.56924D-01 -2.68464D-02 -5.20999D+00 -2.96215D+00 -1.62249D+00 -4.66526D-01 1.02227D+00 -6.31676D-01 4.86835D-02 2.00570D-01 62 2.18985D-01 2.13879D-02 4.91287D+00 3.63758D+00 1.23870D+00 8.50139D-01 -6.72582D-01 3.35332D-01 1.46241D-01 -2.42446D-01 63 -7.32652D-02 -3.99337D-02 -1.92217D+00 -1.06342D+00 8.19410D-01 -6.52553D-01 3.79312D-01 1.53590D+00 1.26205D-01 -3.27673D-02 64 -1.39910D+00 -6.07880D-01 -4.82409D+00 5.19707D+00 -1.77156D+00 -6.51805D+01 3.49971D+01 -1.73247D+01 1.56366D+00 -9.20484D-01 65 -1.86248D+00 -6.19839D-01 -2.64818D+00 3.27742D+00 -8.19682D-01 3.45166D+01 -4.21437D+01 1.12428D+01 7.77307D+00 -4.49524D+00 66 -1.07199D+00 9.68007D-01 -1.29660D+00 1.50516D+00 3.60258D-01 -1.75898D+01 1.14115D+01 -1.57000D+01 -4.98633D-02 -7.90977D-02 67 -3.81795D-03 -4.45579D-03 5.88177D-01 8.32903D-02 -3.68518D-01 4.98565D-01 1.40702D-01 -9.29317D-02 -8.20140D+01 -2.83124D+01 68 -1.70294D-02 -3.09068D-02 1.32908D-01 -1.55217D+00 1.76688D-01 -8.32220D+00 -2.39143D+00 -2.15266D+00 -2.88211D+01 -2.96781D+01 69 3.64636D-02 1.28936D-02 -3.61403D-01 1.12163D-01 1.96051D+00 -1.38166D-01 9.49516D-02 9.64217D-01 -1.80765D+01 -7.33597D+00 70 1.88943D-02 -1.67886D-02 4.48378D-01 -5.55981D-01 -4.08343D-01 -4.02436D-03 -2.48788D-01 8.45467D-02 -9.52963D-01 -9.87211D-01 71 -1.59652D-02 2.14568D-03 -5.17883D-01 -1.38300D+00 -3.74251D-02 -2.35974D-01 -1.61171D-01 -6.25128D-02 -8.21178D-01 -1.80513D-01 72 -6.92329D-03 2.24404D-02 -4.81272D-01 5.95407D-02 2.10034D+00 1.34273D-01 -4.31860D-02 -2.59612D-01 -6.78228D-01 -2.46959D-01 73 -3.43076D-02 -8.58671D-03 7.83324D-02 -4.01144D-02 6.40995D-02 -3.34549D-01 3.51595D-02 -2.99249D-01 8.18970D-01 2.40177D+00 74 8.29907D-02 -1.02795D-02 7.32720D-03 -3.39941D-01 4.49968D-04 4.08411D-01 2.77608D-01 -4.27799D-02 2.56975D-01 -3.48194D+00 75 -4.87972D-03 -8.65384D-04 1.11501D-01 -8.93441D-03 -5.19208D-02 -2.46380D-01 -5.61215D-02 5.11153D-01 -1.22822D-02 5.91238D-01 76 -3.27595D-02 -1.56378D-02 -9.38509D-02 1.57033D-01 -5.34663D-02 -1.11440D-01 8.64362D-02 1.20383D-01 1.65784D-01 3.93002D-01 77 -4.24451D-02 3.95134D-03 1.41110D-02 5.73241D-02 1.86878D-02 1.04001D-02 -5.86413D-02 -5.12503D-02 -1.85284D-01 1.80556D-01 78 2.71865D-02 2.22528D-02 6.33739D-02 -2.84838D-03 3.56573D-02 5.59074D-02 -1.23035D-01 -3.61943D-02 -7.47059D-03 7.88740D-03 79 1.54283D-03 3.57057D-03 6.47117D-03 6.60583D-03 6.71379D-03 -5.15071D-03 -1.56466D-02 -9.71403D-03 -3.88967D-03 3.79849D-02 80 1.00341D-02 -2.72284D-03 4.67037D-03 -1.28450D-02 1.17624D-03 4.49305D-03 -8.32344D-03 -2.14695D-02 -7.92535D-03 -6.13031D-02 81 3.63629D-03 -2.59118D-03 1.81656D-02 -1.27418D-02 2.16175D-03 -2.01848D-02 -1.49911D-02 -2.65059D-02 2.11016D-02 -2.11092D-02 82 8.21553D-04 -1.02126D-03 1.04799D-03 -7.01722D-03 7.32992D-03 1.83739D-03 -1.32325D-03 -4.26499D-02 1.21466D-02 2.19082D-02 83 1.64917D-02 4.12203D-04 3.53277D-03 -8.93302D-03 -3.68457D-03 2.09002D-02 -1.36425D-02 3.92544D-03 -5.53182D-02 -1.53644D-01 84 -1.38496D-03 1.42449D-03 1.20432D-02 5.30525D-03 1.56870D-03 2.00054D-02 -1.07121D-02 9.07085D-03 -4.55194D-02 -6.05892D-02 85 5.56723D-02 -2.09505D-02 -3.35190D-02 -1.25273D-01 -4.27407D-02 2.93858D-02 1.28793D-01 2.64052D-02 -9.44402D-03 -7.02003D-01 86 -5.12289D-02 8.84750D-03 1.65351D-02 9.07916D-02 -5.70136D-03 1.53176D-02 -6.54596D-02 1.07956D-01 -2.05602D-01 7.36608D-02 87 -3.68743D-02 1.36416D-02 4.74956D-02 -1.20026D-02 3.39987D-02 -1.25917D-01 -2.16411D-02 -7.34532D-03 8.63538D-02 5.36563D-01 88 -3.10683D-03 4.42278D-04 -4.04095D-03 -1.88927D-03 -1.20495D-03 7.59172D-03 1.79974D-02 1.83578D-03 9.50256D-03 -3.18056D-02 89 -7.59995D-04 -1.81806D-03 1.00817D-02 -3.20725D-04 1.94116D-03 2.43475D-03 -9.25248D-03 -1.32231D-02 2.27677D-03 3.38915D-03 90 4.59211D-03 4.41539D-03 -1.48627D-02 -1.24413D-02 6.66910D-04 -8.22823D-03 2.60670D-02 -1.79213D-02 1.13147D-02 -4.25965D-02 91 2.31030D-03 4.31704D-03 -2.87253D-03 7.47469D-03 -3.52416D-03 3.42216D-02 2.38154D-04 1.71895D-02 -5.51733D-02 -1.07967D-01 92 5.18910D-03 -2.33421D-03 -1.05389D-03 -9.89867D-03 -3.76595D-03 1.86722D-02 -2.52432D-03 2.67593D-02 -5.32669D-02 -8.77517D-02 93 1.59589D-03 6.23494D-03 -1.93547D-02 2.46446D-02 -1.54049D-03 2.56797D-02 6.20994D-03 -7.18747D-03 -1.12340D-02 -1.43880D-02 94 1.15051D-02 8.81837D-03 2.10407D-02 -3.94068D-02 1.30159D-02 5.76288D-02 -3.09069D-02 -9.16931D-03 -1.01921D-01 -1.25844D-01 95 2.13299D-02 -6.76373D-03 -5.71488D-02 1.46095D-02 -3.85920D-02 -5.16375D-02 8.54698D-02 6.09027D-02 7.22727D-02 -1.14233D-01 96 -1.57753D-02 -1.72184D-02 -3.85602D-02 2.09047D-02 -9.19075D-03 3.76239D-02 5.16253D-02 2.19378D-02 -1.02931D-01 8.52892D-02 97 -2.78552D-02 1.13629D-02 1.17705D-02 3.00218D-02 1.47314D-02 9.39525D-06 -4.72540D-02 1.24156D-02 1.77007D-02 2.13601D-01 98 1.80155D-02 3.43038D-03 3.60227D-02 -6.31158D-03 3.33790D-02 -3.66390D-03 -4.58346D-02 -1.10847D-02 -2.03280D-02 1.07942D-01 99 1.52604D-02 -1.02754D-02 -3.42351D-02 -1.66828D-02 -9.22486D-03 2.55004D-02 2.61651D-02 3.40354D-03 1.34667D-02 -1.19082D-01 51 52 53 54 55 56 57 58 59 60 ----- ----- ----- ----- ----- 51 1.46952D+01 52 -4.17788D+00 5.47155D+01 53 3.02042D+00 -3.52751D-01 5.28753D+01 54 -6.74532D+00 9.33624D+00 -1.43432D+00 1.58494D+01 55 -1.60359D+00 -2.29389D+01 -7.39945D+00 -4.17911D+00 5.55747D+01 56 -4.58354D-01 -1.85962D+00 -1.18869D+01 1.06645D-01 -3.32861D+00 5.92039D+01 57 3.06996D-01 -4.55867D+00 -1.85087D+00 -6.65462D+00 1.21051D+01 -2.86218D+00 1.47461D+01 58 -1.76071D-01 1.74090D+00 -2.75864D+00 5.76147D-01 -1.07684D+01 -4.68970D+00 -1.44394D+00 5.64056D+01 59 7.02073D-01 -6.77030D+00 -1.57478D+00 -2.02477D+00 5.77620D-01 -2.87335D+01 1.06676D+00 3.92850D+00 5.80002D+01 60 -4.49335D-01 5.53554D-01 -7.50345D-01 6.63188D-01 -1.54422D+00 -3.27419D-01 -5.67162D+00 1.18670D+01 -5.89911D-01 1.49621D+01 61 1.00301D-01 5.68216D-01 1.04258D-01 -4.24222D-01 7.45400D-01 2.12639D-01 -1.27847D-01 -8.10567D+01 -2.89601D+01 -1.77632D+01 62 4.14891D-02 1.40679D-01 -1.26838D+00 2.08145D-01 -7.96665D+00 -2.45182D+00 -2.06213D+00 -2.94811D+01 -3.00686D+01 -7.46930D+00 63 -3.07060D-01 -4.39126D-01 2.38488D-01 2.11262D+00 1.43671D-01 1.78878D-01 1.33813D+00 -1.76822D+01 -7.18402D+00 -1.60789D+01 64 1.99159D-01 5.72419D-01 -4.23262D-01 -4.28772D-01 -2.72889D-02 -2.40644D-01 8.40940D-02 -9.61913D-01 -1.16206D+00 -7.57798D-01 65 2.48546D+00 -6.49991D-01 -1.18232D+00 -8.43249D-02 -2.05233D-01 -1.80370D-01 -7.46767D-02 -8.21124D-01 -1.09355D-01 -1.22066D-01 66 1.10121D+00 -4.07250D-01 -7.64872D-02 2.00131D+00 1.21034D-01 -2.81860D-02 -2.82682D-01 -7.60380D-01 -2.49409D-01 1.61771D+00 67 -1.89036D+01 -4.89419D+00 -3.62053D+00 -1.53379D+00 -4.97322D-01 1.10204D+00 -5.94336D-01 6.69006D-02 1.83194D-01 9.54141D-02 68 -7.58839D+00 5.09577D+00 3.27544D+00 1.39961D+00 8.75012D-01 -6.33118D-01 3.94962D-01 1.54484D-01 -2.43176D-01 3.73603D-02 69 -1.51181D+01 -1.86409D+00 -1.01889D+00 8.00233D-01 -6.45095D-01 4.09705D-01 1.48143D+00 1.21031D-01 5.65268D-02 -2.83547D-01 70 -6.38900D-01 -4.83319D+00 5.45593D+00 -1.83312D+00 -6.65627D+01 3.68628D+01 -1.65262D+01 2.24146D+00 -1.07977D+00 3.76225D-01 71 -2.28555D-01 -3.24920D+00 3.13868D+00 -1.01325D+00 3.74360D+01 -4.50268D+01 1.17581D+01 7.28846D+00 -4.11110D+00 2.12850D+00 72 1.51002D+00 -1.58790D+00 1.31502D+00 7.76493D-01 -1.57146D+01 1.13867D+01 -1.54261D+01 -2.15281D-01 -8.01023D-02 1.13518D+00 73 6.64160D-02 -8.90558D+00 -9.72157D-01 8.86279D-01 2.48607D-02 -3.20841D+00 1.11466D-01 -4.48300D-01 1.16004D-01 -2.80135D-01 74 3.80088D-02 -9.64447D-01 -1.70484D+01 -4.58403D-03 -1.05494D+00 -2.66225D+00 1.55370D-02 -2.92053D-01 3.95912D-01 1.02500D-01 75 3.72093D-01 1.42808D+00 -4.89694D-02 -4.09071D+00 -1.26209D-01 -5.20410D-01 3.85971D-01 -2.19380D-01 1.14852D-01 5.00834D-01 76 1.84322D-01 2.50276D-01 -2.63436D+00 -2.97992D-01 1.82685D-01 6.77850D-01 1.00007D-01 3.08836D-02 -1.65929D-01 1.27020D-02 77 1.43456D-03 -2.36381D+00 -1.89373D+00 9.81683D-01 1.74286D-01 -1.39030D-01 7.69906D-02 -4.16920D-02 -2.45682D-02 -1.08573D-01 78 -7.31253D-02 -5.71484D-01 9.57858D-01 -7.26587D-02 -3.52888D-02 -5.32035D-01 6.44193D-03 -1.34575D-01 4.44804D-02 -8.41088D-03 79 -2.54575D-02 -3.31293D-01 5.64002D-02 2.37401D-01 1.38730D-02 -5.63686D-02 9.53950D-03 -6.04925D-03 4.09346D-04 -4.10100D-02 80 8.04741D-03 -2.54060D-01 3.56683D-01 8.06927D-02 2.45546D-02 -1.53497D-01 7.35535D-03 -2.78067D-02 -5.99059D-03 2.81195D-03 81 1.65630D-02 3.12135D-01 1.66793D-03 8.71889D-02 -3.14023D-02 7.26666D-02 -1.21942D-02 2.42534D-02 1.05286D-02 9.80240D-03 82 1.00475D-02 -2.54947D-01 8.90656D-02 2.11582D-01 -1.20062D-02 -5.45020D-02 -2.44192D-02 -6.94977D-04 1.06084D-02 -3.77354D-03 83 -6.00423D-03 4.03253D-01 2.77409D-01 -1.38054D-01 1.25596D-03 -4.81529D-02 1.19124D-03 -1.06594D-02 -1.30597D-02 1.99099D-02 84 -1.19914D-02 2.93321D-01 -7.28946D-02 8.62204D-02 2.56417D-02 1.40843D-02 1.56968D-02 -1.36353D-02 1.28489D-02 -2.77860D-02 85 9.55480D-02 1.25081D+00 1.86712D+00 -5.64858D-01 1.37989D-01 -4.05160D-01 1.93890D-01 -1.49636D-01 -1.94518D-02 1.09527D-01 86 -1.05929D-01 1.61028D+00 -2.91701D+00 -8.24305D-01 1.82895D-01 2.19075D-01 -5.45099D-02 1.76145D-02 -3.48267D-02 2.63294D-02 87 -5.31791D-03 -7.99891D-01 -7.57182D-01 -3.10225D-02 -2.35165D-02 1.71339D-03 -7.70748D-02 8.53304D-02 1.02176D-01 -3.13164D-02 88 8.53771D-03 2.51979D-01 8.33798D-03 4.39062D-02 -2.69653D-02 8.96523D-02 -1.28502D-02 3.10804D-02 -7.51023D-03 1.32996D-02 89 -2.09441D-02 -3.64452D-01 2.46814D-01 1.25088D-01 3.72782D-02 -1.24124D-01 3.66190D-02 -2.70024D-02 5.59747D-03 -3.44446D-02 90 4.18428D-04 3.47532D-02 2.30739D-02 2.75349D-01 -6.45185D-03 1.56917D-02 -7.20082D-03 2.40831D-02 -1.32217D-02 -7.48580D-03 91 -1.21090D-02 3.40959D-01 -3.86866D-02 1.12205D-02 1.36281D-02 1.64897D-02 8.93705D-03 -4.37768D-04 -7.51602D-03 8.18170D-03 92 -2.92527D-02 3.51721D-01 1.52546D-01 -1.33704D-01 4.07857D-03 5.90016D-04 2.59123D-02 -1.38116D-02 -2.96589D-03 8.88011D-03 93 -5.11181D-03 2.49392D-02 -1.71119D-02 2.78074D-01 2.19280D-02 3.42368D-02 -2.55375D-03 -7.12540D-03 -1.35117D-02 -1.30556D-02 94 -7.50436D-02 4.18618D-02 9.23053D-01 -8.35749D-02 -1.50992D-02 -1.80650D-01 -2.74412D-02 -1.52035D-03 3.76259D-02 1.15709D-02 95 1.86948D-01 1.42417D-01 -1.69161D-01 -2.46674D-02 5.58819D-02 1.48952D-01 1.69273D-02 5.03634D-03 -7.14473D-02 9.47073D-03 96 -6.67434D-02 -6.96135D-02 -4.13294D-01 -7.24365D-02 3.60696D-02 1.10552D-01 2.77256D-02 2.33743D-02 -3.23485D-02 3.37375D-03 97 -3.54648D-02 -2.07567D-01 -8.99545D-01 -5.28255D-02 -9.92088D-02 1.27920D-01 -1.22006D-01 8.30393D-02 1.43949D-02 -1.33995D-02 98 -9.07904D-03 -1.41782D-01 9.32125D-02 4.39779D-02 -8.03861D-02 -1.05019D-01 -1.57288D-01 5.49231D-02 5.27959D-02 -5.40842D-02 99 3.12169D-02 2.68432D-02 4.14325D-01 -8.53060D-02 -1.11531D-01 -5.98076D-02 -5.94526D-02 2.15009D-02 -5.89617D-02 2.01857D-02 61 62 63 64 65 66 67 68 69 70 ----- ----- ----- ----- ----- 61 2.94784D+02 62 1.08190D+02 1.07021D+02 63 6.82798D+01 2.67818D+01 4.45563D+01 64 -7.92720D-01 1.11636D+00 -3.13475D-01 2.36072D+02 65 -5.43163D-01 4.06739D-01 -1.51921D-01 -1.31059D+02 1.57177D+02 66 -2.19093D-01 3.34518D-01 2.32277D-01 6.69202D+01 -4.24525D+01 4.43297D+01 67 8.04210D-03 -3.19259D-02 1.72403D-01 5.99149D-01 -1.98396D-01 1.24807D+00 2.96701D+02 68 -2.19623D-02 6.59952D-02 -5.53485D-02 3.18396D-01 1.14452D+00 -2.25003D-01 1.07477D+02 1.07102D+02 69 2.06993D-01 -1.40322D-02 -6.70067D-01 1.46630D+00 -2.78940D-01 -3.97891D+00 7.02866D+01 2.63924D+01 4.28611D+01 70 4.98791D-01 3.86265D-01 1.27702D+00 4.66923D-03 5.35139D-02 1.96653D-01 -7.33725D-01 9.15423D-01 -3.51819D-01 2.38966D+02 71 -2.58674D-01 1.13652D+00 -1.31703D-01 5.39494D-02 7.10730D-02 1.30922D-02 -6.42295D-01 5.02610D-01 -2.07151D-01 -1.38117D+02 72 1.40094D+00 -1.82586D-01 -4.24947D+00 2.53244D-01 -3.51672D-02 -7.66211D-01 -2.49283D-01 2.55047D-01 2.22180D-01 6.21050D+01 73 3.23098D-02 -3.88463D-01 -1.41094D-02 6.87840D-02 3.55812D-01 -1.75834D-02 3.73775D-01 -3.38643D-01 5.54692D-01 5.01430D-01 74 1.71049D-02 -2.69226D-01 -4.61265D-02 -3.60249D-03 -4.14762D-01 5.17802D-02 -3.35057D-01 4.50419D-01 9.44843D-02 2.76049D-01 75 -1.32965D-02 -5.15276D-02 -1.18794D-02 -2.27255D-02 6.16314D-02 1.62620D-02 4.10819D-01 -1.11701D-01 -1.17865D+00 3.85095D-01 76 3.44594D-02 1.24961D-01 -2.47889D-02 -4.09100D-02 2.17852D-01 -5.65370D-02 -1.55191D-01 4.58262D-01 -8.94863D-01 -2.08457D-01 77 9.64495D-03 -5.74035D-02 2.23929D-03 -1.04525D-02 5.29024D-02 -1.28611D-02 2.72125D-01 -3.78630D-01 3.90520D-01 -5.59179D-02 78 -1.82824D-02 -1.24527D-01 4.41843D-03 2.52136D-02 -1.26431D-01 2.57962D-02 9.33825D-03 7.25732D-02 3.86081D-01 1.06250D-01 79 1.64397D-04 -2.43903D-02 2.63981D-03 -6.91014D-04 -6.52383D-04 -3.59427D-03 1.85125D-02 -1.18078D-02 6.81946D-02 -1.42401D-03 80 6.77565D-03 -3.23813D-02 -2.09844D-03 1.56665D-03 -2.31660D-02 -2.35520D-03 -7.30974D-04 -2.07615D-02 4.41186D-02 1.13006D-02 81 -2.88899D-02 -2.11294D-03 -3.60818D-03 -3.82917D-03 7.59263D-03 -4.85008D-03 -6.77816D-02 9.02909D-03 2.18566D-04 -1.63295D-02 82 1.17587D-02 1.24336D-02 -1.60337D-03 1.02953D-02 -2.15495D-03 1.48648D-03 -1.09452D-02 3.50120D-03 6.71544D-02 7.08707D-03 83 8.98546D-03 -1.40688D-02 3.88128D-03 3.21702D-05 -5.92012D-02 4.99219D-03 -9.70063D-03 -1.14497D-03 1.20388D-02 -1.54457D-02 84 1.95190D-02 2.11206D-02 3.03050D-04 -5.39557D-03 -3.14314D-02 6.21457D-04 -1.97450D-02 1.95255D-02 -1.63097D-02 -7.53732D-02 85 -1.57992D-02 -1.64262D-01 -3.24578D-02 4.66092D-02 -1.91203D-01 -1.78168D-02 -1.36015D-01 1.41091D-01 -1.44576D-01 -3.33763D-01 86 -1.42995D-02 6.14253D-02 1.04849D-02 -6.01067D-02 2.03875D-02 -1.70939D-03 1.07187D-01 -2.57733D-02 -1.19400D-01 -2.88347D-01 87 7.48770D-03 9.58244D-02 1.20933D-02 -2.87068D-02 1.70327D-01 -1.21090D-04 7.97279D-02 -1.29248D-01 7.02549D-02 -1.43586D-03 88 9.22949D-03 2.65252D-02 2.54941D-03 -9.32219D-03 3.05277D-02 -6.17619D-03 -2.27873D-02 7.42029D-03 -5.61776D-03 2.34144D-02 89 1.27755D-03 -3.45837D-02 -4.38919D-03 5.45949D-04 -1.61945D-02 -1.86030D-03 -2.90073D-03 -3.12356D-03 3.84473D-02 -2.63205D-03 90 2.06287D-02 3.89280D-02 5.37160D-03 1.34522D-02 -7.65274D-03 9.54068D-03 -1.39928D-02 2.32103D-02 2.93902D-02 -5.85058D-03 91 -1.12559D-02 -2.17975D-02 1.79544D-03 -1.43326D-02 -3.39509D-02 -1.60376D-03 1.89249D-02 -5.58051D-03 2.12189D-02 8.13835D-03 92 3.72528D-03 -1.81057D-02 8.37803D-03 -2.39301D-03 -3.35061D-02 3.98512D-03 -4.92747D-03 1.39835D-02 -2.73481D-02 -8.46268D-03 93 -1.76160D-02 -1.79630D-02 7.69887D-03 -3.35415D-03 -4.76570D-04 1.04449D-03 -1.61063D-02 -1.20677D-02 8.68017D-03 3.37479D-03 94 -7.82541D-03 -3.72558D-02 1.64933D-02 9.26701D-03 -9.28039D-02 2.38516D-02 5.98986D-02 -2.69707D-01 3.68703D-01 1.17221D-01 95 3.59571D-03 2.79046D-02 -2.11602D-03 1.90462D-03 2.58343D-02 1.16948D-02 -4.34451D-01 -2.47686D-01 -2.55586D-01 -5.38724D-02 96 1.09868D-02 1.88929D-02 -1.15517D-02 -1.22027D-02 3.97899D-02 -3.03042D-02 2.59213D-01 2.36645D-01 -1.11194D-01 -2.78957D-02 97 -6.06650D-04 8.33411D-02 1.10817D-02 -1.83227D-02 6.65586D-02 1.37345D-02 9.01429D-02 -1.01277D-01 9.44570D-02 2.02382D-01 98 -7.86229D-03 1.31966D-02 -2.12009D-02 1.62189D-02 -9.15546D-04 3.07312D-03 1.13797D-03 -3.56135D-02 2.96233D-02 3.35583D-01 99 -4.41666D-03 -3.16701D-02 -2.60654D-02 1.96829D-02 -3.44413D-02 -9.30627D-03 -1.93867D-02 5.01771D-02 -6.32299D-02 1.91017D-01 71 72 73 74 75 76 77 78 79 80 ----- ----- ----- ----- ----- 71 1.64718D+02 72 -4.20097D+01 4.32197D+01 73 3.15322D-01 4.84581D-01 3.25465D+01 74 2.93299D-01 -2.34810D-01 2.09523D+00 5.06904D+01 75 -1.57193D-02 -1.14097D+00 -1.16013D+01 9.89237D-01 1.20180D+01 76 -1.19240D-01 -1.18205D-01 -8.67931D+00 -2.01596D+00 1.73481D+00 6.06873D+01 77 3.68592D-02 1.47248D-01 -2.03482D+00 -1.36910D+01 6.32946D-01 -1.59676D+01 4.84009D+01 78 1.13699D-01 6.40555D-02 2.09055D+00 9.19241D-01 -5.31405D+00 -2.37679D+01 9.83119D+00 2.93852D+01 79 4.99782D-04 5.76038D-02 4.24164D-01 -2.05115D+00 3.21339D-01 -7.08121D+00 -6.88022D-01 2.85183D-01 6.03728D+01 80 3.23051D-03 -2.69360D-02 -1.21833D+00 -3.86996D+00 3.92952D-01 -1.47910D+00 -1.49153D+01 4.44353D-01 9.29416D+00 4.71986D+01 81 -1.85644D-02 -1.01497D-02 3.05502D-01 7.82770D-01 1.04343D+00 2.67688D-01 -6.39639D-02 -6.64641D+00 -2.60789D+01 -3.01860D+00 82 -2.48372D-03 4.81089D-02 9.20265D-01 9.10502D-01 2.15734D-01 -1.79039D+00 2.04005D+00 1.27285D+00 -3.52527D+01 3.34928D+00 83 -2.85790D-02 -5.84948D-02 6.98425D-02 -4.39536D+00 -3.42484D-01 2.50404D+00 -1.12722D+00 -1.36220D+00 3.04630D+00 -9.95570D+00 84 3.16572D-03 -2.80841D-03 1.23649D-01 -7.26305D-01 1.06518D+00 1.23952D+00 -1.15650D+00 -3.25732D-01 1.63164D+01 -2.04189D+00 85 -4.60302D-01 -9.13893D-01 -7.94508D+00 6.29466D-01 1.49752D+00 -5.51032D+00 -7.73223D-01 2.20150D+00 -2.78560D+00 -2.07240D+00 86 -2.04985D-01 -1.57104D-01 6.72729D-01 -1.43245D+01 -8.26791D-01 3.39918D+00 5.34155D+00 -1.57119D+00 -1.59108D+00 -1.01411D-01 87 -5.84977D-02 3.80629D-01 1.77897D+00 -1.18343D+00 -5.25968D+00 2.44174D+00 8.79152D-01 -2.70600D+00 1.61035D+00 1.02470D+00 88 3.21971D-03 2.20189D-02 1.36442D-01 7.27730D-01 -1.19832D-01 2.03602D+00 1.69067D+00 -7.91389D-01 -5.07253D+01 -3.88909D+01 89 -3.38912D-03 1.95256D-02 5.83287D-02 -1.40411D+00 -6.17028D-02 -6.01158D+00 -2.49888D+00 3.03212D+00 -3.86383D+01 -5.83167D+01 90 4.43888D-03 1.27034D-02 -1.37614D-01 -4.54999D-01 -6.25951D-02 -1.12097D+00 -1.05806D+00 9.28144D-01 1.90379D+01 1.80045D+01 91 1.39069D-02 -1.09679D-02 -1.30432D-01 -1.03374D+00 -8.19915D-02 -5.15853D-01 -1.06265D+00 2.10075D+00 -7.69437D-01 6.81440D+00 92 -1.33653D-02 -3.81351D-02 -3.61587D-01 -1.12514D+00 1.09929D-01 -6.64019D-01 -3.54974D-01 1.49044D-01 -7.53428D-01 1.93763D+00 93 -9.31359D-03 3.40587D-02 -9.21739D-03 4.95419D-01 -8.06740D-02 2.06372D+00 3.74376D-01 2.55106D+00 1.54750D+00 -3.56420D+00 94 7.96628D-02 7.98441D-02 -5.16009D+00 4.76866D-01 3.38152D+00 -3.37521D+01 1.57789D+01 1.57935D+01 -7.64120D-01 1.94967D+00 95 -4.55739D-02 -5.61122D-02 -3.54671D-01 2.38139D+00 2.07762D-01 1.50410D+01 -1.62954D+01 -8.41102D+00 3.24029D+00 -1.05796D+00 96 -4.52705D-02 -6.06712D-02 3.23642D+00 -2.24825D-01 -5.80930D-01 1.58299D+01 -8.78274D+00 -1.36834D+01 1.33804D+00 -1.16971D+00 97 1.57348D-01 3.96946D-01 -4.73643D+00 1.29321D+00 3.23934D+00 1.09255D+00 1.29313D+00 -2.28967D-01 3.62274D-01 -4.09681D-01 98 -3.85662D-01 1.53724D-01 2.12501D+00 1.96876D+00 -1.05284D+00 -3.72034D-01 -1.10559D+00 1.12157D-01 -1.54319D-01 -5.05169D-01 99 -2.79829D-01 -1.11090D-01 3.18726D+00 -5.92634D-01 -5.94444D-01 -2.89601D-01 -7.94375D-01 7.17137D-01 -1.79630D-01 2.16410D-01 81 82 83 84 85 86 87 88 89 90 ----- ----- ----- ----- ----- 81 2.31144D+01 82 1.63331D+01 5.53230D+01 83 -1.88134D+00 -1.17810D+01 5.24663D+01 84 -1.29685D+01 -2.45114D+01 8.38537D+00 2.28906D+01 85 1.52990D+00 -6.99878D+00 -3.89688D-01 2.73241D-01 6.69365D+01 86 8.24088D-01 -1.20260D+00 -1.49723D+01 1.95868D-01 1.10192D+01 4.16050D+01 87 -3.76885D-01 1.79427D-01 -3.26315D-01 -6.63601D+00 -2.59563D+01 -4.44978D+00 2.99318D+01 88 1.90317D+01 -1.98222D+00 -5.83724D+00 1.98273D+00 -1.05145D-01 1.04273D+00 1.99316D+00 1.76080D+02 89 1.78826D+01 1.73273D+00 3.20493D+00 -8.52156D-01 6.42158D-01 -7.71135D-01 -5.61308D-01 1.44665D+02 2.02506D+02 90 -1.98099D+01 2.32311D+00 3.08918D+00 1.31244D+00 1.91328D+00 -7.78325D-01 2.57464D+00 -7.25794D+01 -6.69787D+01 5.84618D+01 91 1.99221D+00 -3.35570D+01 3.32628D+01 1.36800D+01 2.76496D+00 -2.97262D+00 -1.41259D+00 -3.72087D-01 -5.35342D-01 -2.72556D+00 92 3.59881D-01 3.30107D+01 -7.63500D+01 -2.06719D+01 4.71803D+00 -3.25998D+00 -2.69242D+00 6.38806D-01 1.33218D-01 -2.96904D-02 93 1.38046D+00 1.36695D+01 -2.07980D+01 -1.89789D+01 -9.62766D-01 1.37913D+00 9.77174D-01 -2.66483D+00 5.54948D-01 -4.10642D+00 94 1.25038D+00 4.33782D-01 1.86455D-01 -1.84924D-01 7.70504D-01 -1.74698D+00 -2.22997D-01 -4.87870D-02 6.46998D-01 -1.05052D-01 95 -1.80159D+00 -7.67272D-02 -5.90447D-01 4.48081D-03 -6.59236D-02 -7.63095D-01 -3.51939D-02 -3.66985D-01 6.18777D-01 2.31916D-01 96 7.35906D-01 -2.20944D-01 -1.48612D-01 1.48925D-01 -9.24487D-02 8.64190D-01 7.04034D-01 -1.48435D-01 -2.90338D-01 -2.34547D-01 97 -1.75336D-01 -1.93062D+00 -1.70497D+00 1.69291D+00 -3.96349D+01 -9.83117D+00 1.78272D+01 -4.28716D-01 4.21956D-02 -9.02358D-02 98 5.37916D-02 -2.98349D+00 1.77909D-01 1.49677D+00 -9.09064D+00 -1.00941D+01 4.54771D+00 -4.94713D-01 3.12733D-01 3.12849D-01 99 1.44782D-01 1.66261D+00 8.58362D-01 6.63659D-01 1.79170D+01 4.90542D+00 -1.41978D+01 -1.43194D-01 2.74831D-02 -5.88885D-01 91 92 93 94 95 96 97 98 99 ----- ----- ----- ----- ----- 91 1.11916D+02 92 -1.24093D+02 2.69910D+02 93 -5.25160D+01 7.77427D+01 5.53016D+01 94 -2.91050D-01 1.06344D-01 -1.54597D-01 3.42867D+01 95 6.22611D-01 1.80831D-01 -3.02700D-01 -1.53500D+01 1.36946D+01 96 -1.64781D-01 -5.08707D-03 -5.80475D-01 -1.77146D+01 8.51085D+00 1.15986D+01 97 -8.45001D-02 -4.89758D-01 -1.41708D-01 -5.59598D-01 -1.08580D-01 1.97634D-01 3.99398D+01 98 5.28941D-01 6.45901D-01 -2.25875D-01 2.92779D-01 2.23531D-01 -1.42525D-01 8.67099D+00 7.70163D+00 99 -8.82471D-02 3.01913D-01 -2.36607D-01 2.26398D-01 8.94126D-02 -2.38666D-01 -1.96921D+01 -4.18874D+00 1.21145D+01 center of mass -------------- x = 0.00346428 y = -0.06915439 z = 0.00086778 moments of inertia (a.u.) ------------------ 17006.513989585495 -1865.849542824369 179.919626177103 -1865.849542824369 1759.938737398787 -27.756360979238 179.919626177103 -27.756360979238 18379.135410978499 Rotational Constants -------------------- A= 0.039220 cm-1 ( 0.056428 K) B= 0.003499 cm-1 ( 0.005035 K) C= 0.003270 cm-1 ( 0.004705 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 154.849 kcal/mol ( 0.246767 au) Thermal correction to Energy = 165.225 kcal/mol ( 0.263302 au) Thermal correction to Enthalpy = 165.817 kcal/mol ( 0.264246 au) Total Entropy = 134.501 cal/mol-K - Translational = 42.863 cal/mol-K (mol. weight = 289.0851) - Rotational = 34.525 cal/mol-K (symmetry # = 1) - Vibrational = 57.113 cal/mol-K Cv (constant volume heat capacity) = 65.691 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 59.732 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00 1 0.02627 0.10201 -0.00096 -0.00810 0.00628 -0.00176 2 -0.00857 -0.01435 0.00158 0.00779 -0.00006 0.05971 3 -0.01083 -0.00150 0.10764 -0.02927 0.02796 -0.00333 4 0.02840 0.10373 0.00231 -0.00288 0.01091 -0.00276 5 0.00459 -0.00178 0.00241 0.00303 0.00448 0.05834 6 -0.01198 0.00013 0.08065 -0.08026 -0.00592 0.00352 7 0.01786 0.09394 0.00435 0.00261 0.01047 -0.00212 8 0.01307 0.00630 0.00292 0.00002 0.00739 0.05746 9 -0.00850 0.00113 0.05699 -0.09711 -0.03295 0.00719 10 0.00513 0.08239 0.00299 0.00265 0.00519 -0.00042 11 0.00790 0.00135 0.00257 0.00196 0.00557 0.05800 12 -0.00382 0.00045 0.06132 -0.06108 -0.02485 0.00375 13 0.00280 0.08050 -0.00036 -0.00266 0.00041 0.00062 14 -0.00528 -0.01125 0.00172 0.00678 0.00100 0.05937 15 -0.00260 -0.00118 0.08828 -0.00970 0.00902 -0.00313 16 0.01356 0.09048 -0.00232 -0.00806 0.00101 -0.00007 17 -0.01365 -0.01922 0.00123 0.00972 -0.00185 0.06024 18 -0.00617 -0.00217 0.11181 0.00643 0.03584 -0.00672 19 0.03848 0.11288 0.00327 -0.00312 0.01494 -0.00407 20 0.00819 0.00167 0.00265 0.00168 0.00575 0.05797 21 -0.01567 0.00061 0.07827 -0.10699 -0.01102 0.00599 22 0.01956 0.09532 0.00689 0.00665 0.01407 -0.00290 23 0.02319 0.01596 0.00356 -0.00365 0.01089 0.05641 24 -0.00940 0.00238 0.03625 -0.13642 -0.05897 0.01246 25 0.01188 0.08913 -0.00483 -0.01205 -0.00255 0.00071 26 -0.02377 -0.02888 0.00059 0.01337 -0.00534 0.06129 27 -0.00527 -0.00342 0.13255 0.04570 0.06187 -0.01199 28 0.03478 0.10990 -0.00243 -0.01224 0.00685 -0.00232 29 -0.01483 -0.02031 0.00121 0.01000 -0.00220 0.06037 30 -0.01367 -0.00224 0.12550 -0.01782 0.04823 -0.00599 31 -0.00740 0.07084 0.00427 0.00722 0.00325 0.00062 32 0.01320 0.00640 0.00288 0.00008 0.00739 0.05744 33 0.00047 0.00106 0.04338 -0.06365 -0.04437 0.00567 34 -0.01650 0.06270 0.00160 0.00433 -0.00261 0.00223 35 0.00343 -0.00296 0.00220 0.00379 0.00395 0.05846 36 0.00399 -0.00018 0.05951 -0.01558 -0.02245 0.00010 37 -0.01068 0.06822 -0.00114 -0.00147 -0.00436 0.00226 38 -0.00768 -0.01357 0.00151 0.00779 0.00012 0.05961 39 0.00225 -0.00152 0.08633 0.01726 0.00950 -0.00521 40 -0.00949 0.06883 0.00562 0.00993 0.00432 0.00052 41 0.02270 0.01531 0.00322 -0.00265 0.01040 0.05644 42 0.00093 0.00220 0.02234 -0.09499 -0.06996 0.01031 43 -0.03090 0.04951 0.00183 0.00744 -0.00638 0.00372 44 0.00546 -0.00107 0.00226 0.00326 0.00457 0.05824 45 0.00904 0.00002 0.04765 -0.00354 -0.03404 0.00022 46 -0.03657 0.04387 0.00827 0.01957 -0.00003 0.00280 47 0.01661 0.01015 0.00390 -0.00328 0.00939 0.05713 48 0.01072 0.00144 0.01951 -0.03887 -0.06765 0.00587 49 -0.05026 0.03134 0.00830 0.02220 -0.00384 0.00426 50 0.01825 0.01165 0.00390 -0.00361 0.00985 0.05695 51 0.01553 0.00159 0.00890 -0.02628 -0.07784 0.00582 52 -0.05857 0.02421 0.00165 0.01233 -0.01439 0.00673 53 0.00874 0.00189 0.00219 0.00279 0.00543 0.05789 54 0.01876 0.00030 0.02637 0.02218 -0.05444 0.00009 55 -0.05307 0.02970 -0.00480 0.00021 -0.02080 0.00768 56 -0.00245 -0.00938 0.00054 0.00936 0.00060 0.05901 57 0.01714 -0.00113 0.05451 0.05788 -0.02080 -0.00559 58 -0.03940 0.04220 -0.00457 -0.00196 -0.01667 0.00615 59 -0.00407 -0.01083 0.00061 0.00949 0.00021 0.05919 60 0.01234 -0.00127 0.06499 0.04511 -0.01076 -0.00551 61 -0.03506 0.04651 -0.00949 -0.01123 -0.02152 0.00686 62 -0.01272 -0.01953 -0.00064 0.01452 -0.00350 0.06006 63 0.01106 -0.00237 0.08676 0.07257 0.01525 -0.00989 64 -0.03039 0.04914 0.01377 0.02787 0.00850 0.00083 65 0.02410 0.01789 0.00532 -0.00851 0.01294 0.05639 66 0.00830 0.00246 0.00546 -0.07670 -0.08635 0.01038 67 -0.05445 0.02715 0.01333 0.03163 0.00118 0.00352 68 0.02691 0.02039 0.00519 -0.00871 0.01360 0.05608 69 0.01676 0.00270 -0.01288 -0.05405 -0.10389 0.01022 70 -0.05948 0.02420 -0.00982 -0.00720 -0.02880 0.00956 71 -0.00989 -0.01699 -0.00074 0.01423 -0.00281 0.05975 72 0.01964 -0.00213 0.06817 0.09555 -0.00254 -0.01005 73 -0.07263 0.01137 0.00142 0.01458 -0.01863 0.00830 74 0.01044 0.00341 0.00212 0.00264 0.00584 0.05770 75 0.02370 0.00045 0.01552 0.03517 -0.06485 0.00003 76 -0.07957 0.00580 -0.00958 -0.00301 -0.03416 0.01166 77 0.02337 0.01347 -0.00074 0.00774 0.00655 0.05619 78 0.02578 0.00173 -0.01063 0.00555 -0.09578 0.00500 79 -0.09401 -0.00772 -0.00528 0.00709 -0.03292 0.01218 80 0.02001 0.01108 0.00037 0.00545 0.00674 0.05660 81 0.03100 0.00137 -0.01294 0.03421 -0.09552 0.00282 82 -0.09526 -0.00975 0.00727 0.02889 -0.01779 0.00934 83 0.00622 0.00047 0.00364 -0.00055 0.00620 0.05822 84 0.03186 -0.00000 0.01006 0.07690 -0.06673 -0.00296 85 -0.08174 0.00227 0.01217 0.03477 -0.00793 0.00672 86 -0.00054 -0.00492 0.00492 -0.00265 0.00560 0.05901 87 0.02726 -0.00065 0.02928 0.07963 -0.04582 -0.00501 88 -0.10158 -0.01416 -0.01198 -0.00300 -0.04331 0.01459 89 0.02814 0.01744 -0.00138 0.00851 0.00724 0.05565 90 0.03344 0.00217 -0.03115 0.01976 -0.11646 0.00576 91 -0.10412 -0.01831 0.01362 0.04148 -0.01244 0.00878 92 0.00009 -0.00412 0.00528 -0.00375 0.00616 0.05896 93 0.03518 -0.00063 0.01562 0.10657 -0.05793 -0.00597 94 -0.07475 0.01097 -0.02027 -0.02231 -0.04600 0.01368 95 0.03478 0.02219 -0.00352 0.01292 0.00692 0.05485 96 0.02372 0.00287 -0.02754 -0.03467 -0.11778 0.00999 97 -0.07906 0.00395 0.02314 0.05312 0.00636 0.00383 98 -0.01284 -0.01442 0.00777 -0.00785 0.00506 0.06045 99 0.02668 -0.00187 0.05190 0.11276 -0.01836 -0.00995 7 8 9 10 11 12 P.Frequency 19.64 29.19 50.94 58.71 80.61 112.27 1 0.00273 0.02371 0.01815 -0.06327 0.00397 0.03923 2 -0.00282 -0.00432 -0.00487 0.02899 0.00121 -0.02130 3 0.04234 -0.08820 0.02127 -0.01682 -0.06798 -0.01574 4 0.01524 0.02315 0.02163 -0.06718 0.00403 0.04382 5 0.00088 0.00178 0.00654 -0.00709 -0.00017 0.00958 6 -0.06046 -0.07536 0.00646 -0.03030 -0.07052 -0.01465 7 0.01752 0.01292 0.01405 -0.03882 -0.00171 0.01460 8 0.00344 0.00588 0.01395 -0.03106 -0.00096 0.03104 9 -0.10878 -0.02845 -0.00773 -0.02223 -0.01025 0.00471 10 0.00694 0.00330 0.00279 -0.00564 -0.00663 -0.01988 11 0.00194 0.00351 0.00914 -0.01556 -0.00006 0.01633 12 -0.05109 0.00400 -0.00673 -0.00117 0.04552 0.01880 13 -0.00566 0.00375 -0.00050 -0.00133 -0.00662 -0.02427 14 -0.00160 -0.00237 -0.00187 0.01874 0.00127 -0.01052 15 0.04961 -0.00804 0.00526 0.01062 0.04756 0.01765 16 -0.00778 0.01401 0.00715 -0.03066 -0.00179 0.00496 17 -0.00415 -0.00652 -0.00943 0.04329 0.00211 -0.03371 18 0.09852 -0.05439 0.02077 0.00406 -0.00555 0.00254 19 0.02319 0.03087 0.03005 -0.09208 0.00896 0.06912 20 0.00187 0.00335 0.00972 -0.01719 -0.00076 0.01835 21 -0.10241 -0.10316 0.00680 -0.04723 -0.12211 -0.03013 22 0.02721 0.01265 0.01671 -0.04235 -0.00127 0.01924 23 0.00672 0.01076 0.02358 -0.06143 -0.00239 0.05997 24 -0.18710 -0.01955 -0.01788 -0.03292 -0.01585 0.00398 25 -0.01741 0.01449 0.00440 -0.02708 -0.00134 0.00078 26 -0.00716 -0.01145 -0.01874 0.07359 0.00345 -0.06275 27 0.17727 -0.06493 0.03208 0.01365 -0.00758 -0.00030 28 0.00122 0.03190 0.02402 -0.08522 0.00884 0.06113 29 -0.00464 -0.00744 -0.01031 0.04632 0.00166 -0.03667 30 0.07777 -0.12573 0.03312 -0.02340 -0.11768 -0.03213 31 0.00589 -0.00704 -0.00637 0.02490 -0.00899 -0.04438 32 0.00354 0.00584 0.01325 -0.02763 -0.00032 0.02380 33 -0.07145 0.04570 -0.01390 0.00806 0.07794 0.02137 34 -0.00719 -0.01163 -0.01444 0.04476 -0.00845 -0.05759 35 0.00061 0.00176 0.00474 -0.00369 0.00058 0.00627 36 0.00988 0.05332 -0.00969 0.01981 0.07896 0.01365 37 -0.01424 -0.00576 -0.01129 0.03058 -0.00830 -0.04939 38 -0.00185 -0.00314 -0.00334 0.02362 0.00156 -0.01231 39 0.08395 0.02433 0.00171 0.02363 0.07377 0.01699 40 0.01100 -0.00910 -0.00584 0.03072 -0.00789 -0.04730 41 0.00815 0.01118 0.02203 -0.04924 -0.00065 0.03949 42 -0.15961 0.05892 -0.04763 -0.00404 0.06354 0.00945 43 -0.00867 -0.01753 -0.01855 0.05968 -0.00422 -0.04612 44 0.00068 0.00238 0.00533 -0.00561 0.00032 0.00464 45 0.01037 0.07120 -0.01136 0.01815 0.04012 -0.00692 46 -0.01338 -0.01892 -0.04413 0.04840 0.00111 -0.02952 47 -0.00048 0.00261 0.00379 0.00169 0.00842 -0.02060 48 0.03055 0.07602 0.09246 0.04894 0.00517 -0.02249 49 -0.01092 -0.01568 -0.04115 0.03868 0.00504 0.00872 50 -0.00081 0.00216 0.00298 0.00495 0.00797 -0.02551 51 0.02798 0.06262 0.09110 0.04722 -0.04954 -0.03230 52 -0.00368 -0.01090 -0.01062 0.04093 0.00322 0.02536 53 -0.00006 0.00108 0.00038 -0.00532 -0.00097 -0.00301 54 0.00509 0.04524 -0.01007 0.01471 -0.06770 -0.02497 55 0.00008 -0.01323 0.01530 0.05532 0.00198 0.01266 56 0.00075 0.00151 0.00326 -0.01514 -0.00961 0.02251 57 -0.01201 0.05376 -0.11102 -0.02164 -0.04615 -0.02593 58 -0.00257 -0.01648 0.00967 0.06405 -0.00182 -0.02489 59 0.00093 0.00195 0.00321 -0.01410 -0.00871 0.02666 60 -0.00865 0.06614 -0.11308 -0.01966 0.00823 -0.01709 61 0.00018 -0.01610 0.02958 0.07475 -0.00321 -0.03695 62 0.00201 0.00165 0.00256 -0.02270 -0.01564 0.05054 63 -0.02180 0.06505 -0.19105 -0.04526 0.02654 -0.01431 64 -0.02277 -0.02127 -0.07468 0.04282 0.00157 -0.04312 65 -0.00241 0.00309 0.00199 0.00571 0.01599 -0.03799 66 0.05581 0.08433 0.18386 0.07678 0.02122 -0.02054 67 -0.01501 -0.01537 -0.06332 0.02794 0.00764 0.02027 68 -0.00184 0.00259 0.00649 0.01498 0.01468 -0.04754 69 0.04515 0.06090 0.17471 0.07346 -0.07064 -0.03900 70 0.00517 -0.01074 0.04026 0.05885 0.00243 0.02742 71 0.00086 0.00150 0.00662 -0.02181 -0.01673 0.04096 72 -0.02845 0.04478 -0.19050 -0.05093 -0.06533 -0.02823 73 0.00028 0.00106 -0.00302 0.01404 -0.00900 0.03401 74 -0.00052 -0.00071 -0.00083 -0.00221 0.00052 -0.00409 75 -0.00025 0.00823 -0.00617 0.01602 -0.07115 -0.00811 76 0.02101 -0.00350 -0.01039 -0.01946 0.00393 0.02478 77 -0.00758 -0.02695 -0.00868 0.02730 0.02024 0.02155 78 0.03270 -0.03476 -0.02746 -0.01287 -0.01810 0.00573 79 0.01812 0.00711 0.01223 -0.07823 0.02302 -0.04532 80 -0.00521 -0.01773 -0.00833 0.02273 0.01050 0.01885 81 0.01177 -0.08561 0.00283 -0.04984 0.07741 -0.05539 82 -0.00296 0.01599 0.03159 -0.07821 0.02030 -0.04885 83 0.00318 0.01139 -0.00441 -0.00853 -0.01342 -0.00907 84 -0.03026 -0.07548 0.03958 -0.04219 0.07782 -0.05555 85 -0.01548 0.01179 0.02230 -0.01953 -0.00079 0.01890 86 0.00699 0.02345 -0.00189 -0.02639 -0.02062 -0.02650 87 -0.04028 -0.01719 0.03553 0.00032 -0.01763 0.00580 88 0.03196 0.00656 0.01029 -0.11230 0.03514 -0.07556 89 -0.01007 -0.03356 -0.01030 0.04306 0.02246 0.03709 90 0.03010 -0.12293 -0.00594 -0.07594 0.13041 -0.07816 91 -0.01138 0.02494 0.05207 -0.11149 0.02945 -0.08276 92 0.00701 0.02575 -0.00262 -0.02082 -0.02676 -0.02018 93 -0.05507 -0.10242 0.06787 -0.06068 0.13122 -0.07866 94 0.03802 -0.01489 -0.03336 -0.00473 0.00108 0.07377 95 -0.01388 -0.05220 -0.01660 0.05110 0.04272 0.04570 96 0.06975 -0.03137 -0.06171 -0.00841 -0.04507 0.07200 97 -0.03557 0.01619 0.03615 -0.00343 -0.00907 0.06167 98 0.01530 0.04880 -0.00368 -0.05646 -0.04254 -0.06017 99 -0.07533 0.00341 0.06132 0.01745 -0.04434 0.07257 13 14 15 16 17 18 P.Frequency 152.21 174.33 185.51 256.91 277.75 290.10 1 0.02053 -0.01697 0.00930 -0.00945 -0.01153 0.00009 2 -0.01353 0.00956 0.06983 0.00063 0.01032 0.00087 3 0.02898 0.04276 -0.00229 0.09088 -0.04210 0.00033 4 0.02343 -0.01911 0.00891 0.00915 -0.01282 0.00008 5 0.00914 -0.00027 0.07036 0.00076 -0.00531 0.00091 6 0.03433 0.04850 -0.00015 -0.06855 -0.05383 0.00049 7 0.00667 -0.00132 0.01063 0.01052 -0.00377 0.00025 8 0.02532 -0.00815 0.06758 0.00131 -0.01908 0.00082 9 -0.00419 -0.01783 0.00359 -0.08736 0.04646 -0.00035 10 -0.01538 0.01633 0.00671 -0.00362 0.01642 0.00012 11 0.01301 -0.00270 0.06087 0.00080 -0.00553 0.00063 12 -0.03693 -0.06506 0.00350 0.02155 0.08391 -0.00062 13 -0.01831 0.01728 0.00576 0.00462 0.01871 0.00007 14 -0.00477 0.00410 0.06060 0.00007 -0.00090 0.00056 15 -0.03838 -0.06412 0.00283 -0.04880 0.07238 -0.00059 16 0.00012 0.00280 0.00495 -0.00798 0.00118 0.00003 17 -0.02323 0.01334 0.06711 0.00005 0.01854 0.00076 18 -0.01309 -0.02649 -0.00031 0.06595 0.05792 -0.00060 19 0.03691 -0.03397 0.00680 0.01849 -0.01725 -0.00008 20 0.01590 -0.00305 0.06959 0.00067 -0.01093 0.00088 21 0.06998 0.10775 -0.00184 -0.14365 -0.13612 0.00117 22 0.00945 -0.00445 0.01081 0.01898 -0.00656 0.00026 23 0.04898 -0.01933 0.07004 0.00200 -0.04468 0.00088 24 0.00362 -0.00653 0.00462 -0.15827 0.03606 -0.00034 25 -0.00371 0.00395 0.00545 -0.01553 0.00543 0.00005 26 -0.04693 0.02499 0.06859 -0.00088 0.04479 0.00084 27 -0.01208 -0.02090 -0.00193 0.12965 0.05723 -0.00068 28 0.03199 -0.02998 0.01244 -0.02017 -0.01544 0.00014 29 -0.02493 0.01492 0.06782 0.00055 0.01939 0.00079 30 0.06028 0.09739 -0.00540 0.18947 -0.11348 0.00093 31 -0.03157 0.01884 0.00699 -0.01756 0.02847 -0.00004 32 0.01632 -0.00309 0.05578 0.00079 -0.00043 0.00050 33 -0.03270 -0.04068 0.00160 0.13861 -0.01788 0.00025 34 -0.04063 0.01511 0.00608 -0.00017 0.02771 -0.00016 35 0.00568 0.00012 0.04465 0.00034 -0.00209 0.00018 36 -0.01226 0.00664 -0.00084 -0.00315 -0.08897 0.00081 37 -0.03515 0.01845 0.00386 0.01476 0.02919 -0.00015 38 -0.00462 0.00300 0.05510 -0.00058 -0.00706 0.00041 39 -0.02821 -0.02890 0.00099 -0.13064 -0.04030 0.00039 40 -0.03535 0.01596 0.00636 -0.02236 0.03222 -0.00015 41 0.02700 -0.00238 0.05865 0.00009 -0.00232 0.00075 42 -0.01590 0.00203 -0.00545 0.21117 -0.06406 0.00111 43 -0.02680 -0.00900 0.00523 -0.00005 -0.01488 -0.00001 44 0.00298 0.00240 0.02285 -0.00010 0.00308 -0.00015 45 0.03377 0.07357 -0.00451 0.00162 -0.07064 0.00042 46 -0.01312 -0.01978 0.01337 0.00052 -0.03912 0.00054 47 -0.02786 0.02140 -0.00182 0.00045 0.00490 -0.00095 48 0.04529 0.07718 -0.01209 -0.00125 0.00198 -0.00054 49 0.02775 -0.02791 0.01014 0.00029 -0.05426 0.00075 50 -0.03168 0.02299 -0.00969 0.00028 0.00459 -0.00088 51 0.04414 0.01442 -0.00753 -0.00085 0.06572 -0.00020 52 0.05014 -0.02605 -0.00398 -0.00010 -0.03839 -0.00026 53 -0.00631 0.00123 -0.03121 0.00006 0.00519 -0.00202 54 0.03562 -0.04292 0.00016 0.00063 0.03831 -0.00016 55 0.03306 -0.03361 -0.01086 -0.00013 -0.05459 -0.00074 56 0.02428 -0.01673 -0.00818 -0.00008 0.01051 -0.00082 57 0.04782 0.01533 0.00240 0.00113 0.06825 -0.00095 58 -0.00694 -0.02544 -0.00924 -0.00013 -0.03923 -0.00050 59 0.03019 -0.01598 -0.00005 0.00015 0.00625 -0.00104 60 0.04807 0.07800 0.00229 0.00185 0.00198 0.00014 61 -0.01963 -0.02258 -0.00323 -0.00008 -0.04159 -0.00027 62 0.05785 -0.03398 -0.01663 -0.00009 0.00846 -0.00189 63 0.04664 0.10025 0.01154 0.00228 0.00639 0.00059 64 -0.03019 -0.01706 0.00753 0.00582 -0.04387 0.00051 65 -0.05036 0.03544 -0.01256 0.00250 0.00124 -0.00126 66 0.04690 0.10144 -0.02078 -0.01354 0.00685 -0.00115 67 0.03911 -0.03117 0.00451 0.00165 -0.06396 -0.00022 68 -0.05590 0.04008 0.00395 0.00007 0.00578 0.00111 69 0.04682 -0.00299 -0.01334 -0.00590 0.10374 -0.00104 70 0.04932 -0.03971 -0.00317 -0.00055 -0.06510 0.00062 71 0.04542 -0.03158 0.00317 -0.00023 0.01243 0.00062 72 0.05221 -0.00245 0.00905 0.00224 0.11151 -0.00064 73 0.06151 -0.03556 -0.00653 0.00014 0.01289 0.00005 74 -0.00803 0.00115 -0.04844 -0.00025 -0.00172 -0.00074 75 0.04060 -0.12353 0.00320 -0.00006 -0.02665 0.00063 76 0.01838 0.00452 -0.00588 0.00016 0.02114 -0.02835 77 0.02390 0.00856 -0.06739 -0.00052 0.00724 0.00209 78 -0.01026 -0.03180 0.00394 -0.00011 -0.01879 -0.05453 79 -0.00757 0.00365 -0.00560 0.00017 0.00598 -0.07187 80 0.01624 0.00414 -0.06754 -0.00051 0.00439 0.00630 81 0.02511 0.00777 0.00204 0.00012 0.00085 -0.13790 82 -0.01148 0.00191 -0.00949 0.00010 0.00553 0.07196 83 -0.01643 -0.00938 -0.06573 -0.00057 -0.00641 -0.00759 84 0.02545 0.00778 -0.00140 0.00008 0.00265 0.13710 85 0.01163 0.00173 -0.01138 0.00013 0.01908 0.02849 86 -0.03057 -0.01486 -0.06447 -0.00065 -0.01331 -0.00342 87 -0.00971 -0.03195 -0.00036 -0.00017 -0.01808 0.05521 88 -0.02824 0.01486 -0.00783 0.00010 0.00375 -0.13827 89 0.03654 0.01087 -0.06439 -0.00042 0.01094 0.01219 90 0.02736 0.04686 0.00488 0.00018 0.01073 -0.26551 91 -0.03619 0.01148 -0.00560 0.00013 0.00285 0.13786 92 -0.03118 -0.01750 -0.06190 -0.00057 -0.01196 -0.01433 93 0.02780 0.04662 -0.00652 0.00010 0.01395 0.26360 94 -0.01023 0.05051 -0.01456 0.00003 0.03866 0.03233 95 0.05806 0.02494 -0.09117 -0.00072 0.04152 -0.00176 96 -0.09421 0.03557 0.00872 -0.00017 -0.01914 0.06017 97 -0.02469 0.04326 -0.00988 0.00012 0.02745 -0.03260 98 -0.05994 -0.04186 -0.08610 -0.00132 -0.05233 0.00439 99 -0.09316 0.03505 -0.00565 -0.00040 -0.01970 -0.05970 19 20 21 22 23 24 P.Frequency 312.95 365.32 375.62 407.43 415.99 441.42 1 -0.03992 0.00522 -0.01800 -0.01734 -0.01120 -0.00344 2 0.02231 0.05211 0.01175 0.00371 0.00699 0.00354 3 0.01652 0.00135 -0.02735 0.01713 0.01396 0.03797 4 -0.04632 0.00561 -0.01894 -0.02022 -0.01264 -0.00219 5 -0.01111 0.05230 -0.00184 -0.00284 0.00203 0.00241 6 0.02272 0.00192 -0.04010 0.02697 0.01953 0.03236 7 0.01064 0.01603 0.00080 0.00901 0.00982 0.01113 8 -0.04480 0.04041 -0.02053 -0.01487 -0.00817 0.00028 9 -0.02919 0.00037 0.05372 -0.04248 -0.03658 -0.07657 10 0.07035 0.00525 0.03683 0.02898 0.01869 -0.01224 11 -0.01061 0.02390 0.00006 0.00121 0.00153 -0.00004 12 -0.03280 -0.00084 0.03375 0.00019 0.01593 0.10275 13 0.07013 0.00239 0.03674 0.02681 0.01654 -0.01117 14 -0.00821 0.02318 -0.00877 -0.00970 -0.00510 0.00253 15 -0.02496 -0.00168 0.01866 0.00636 0.02248 0.08777 16 0.02574 -0.00545 0.00677 0.01613 0.01094 0.00752 17 0.04014 0.04363 0.02117 0.01047 0.01040 0.00181 18 -0.03320 -0.00319 0.05907 -0.04723 -0.03489 -0.07067 19 -0.08311 -0.00465 -0.02943 -0.03311 -0.02167 0.00095 20 -0.02326 0.04880 -0.00838 -0.00644 -0.00110 0.00162 21 0.06331 0.00320 -0.09187 0.05729 0.02801 -0.00778 22 0.00052 0.01622 -0.00904 0.00885 0.01368 0.03637 23 -0.10906 0.04399 -0.06051 -0.04462 -0.02888 0.00038 24 -0.02913 0.00114 0.08371 -0.08095 -0.09714 -0.29088 25 0.03678 -0.00393 0.00907 0.02696 0.02131 0.02972 26 0.10733 0.05079 0.06411 0.04177 0.03219 -0.00011 27 -0.03638 -0.00373 0.09867 -0.09715 -0.09387 -0.26413 28 -0.07220 0.01345 -0.02774 -0.02922 -0.01708 0.00095 29 0.04431 0.04590 0.02249 0.01139 0.01149 0.00279 30 0.05082 0.00433 -0.06461 0.03518 0.01548 0.00719 31 0.04952 0.00399 0.02365 0.00260 0.00435 0.00538 32 0.00900 0.01216 0.01711 0.01748 0.01016 -0.00399 33 0.03487 0.00641 -0.04933 0.06601 0.00121 -0.08064 34 0.01451 0.00059 -0.00450 -0.01534 -0.00993 0.00530 35 -0.00059 -0.01111 0.00069 0.00193 0.00045 -0.00096 36 0.05704 0.00065 -0.04444 0.00136 0.00405 -0.02201 37 0.04131 -0.00273 0.01715 -0.00322 -0.00125 0.00216 38 -0.02376 0.00931 -0.02290 -0.01764 -0.01277 -0.00010 39 0.04085 -0.00001 -0.05978 0.03408 0.02242 -0.00907 40 0.04621 0.00470 0.01598 0.02196 -0.00962 -0.03644 41 0.02712 0.01893 0.03930 0.03636 0.02093 -0.00309 42 0.02735 -0.03614 -0.01068 -0.27339 0.16199 0.51884 43 -0.07101 -0.00442 -0.05720 -0.02378 -0.02158 -0.00237 44 0.01063 -0.05026 0.00487 0.00283 0.00090 -0.00098 45 0.01225 -0.00249 0.05650 -0.06270 -0.03212 0.01189 46 -0.06743 -0.00624 -0.03981 -0.03191 0.01172 -0.01365 47 -0.00098 -0.07591 -0.03264 -0.02806 -0.02677 0.00227 48 -0.02447 0.00994 0.05241 0.02473 -0.11388 0.04617 49 -0.04401 -0.00898 0.05344 0.05320 -0.00372 0.00779 50 -0.01305 -0.07840 -0.04320 -0.03319 -0.02193 -0.00146 51 -0.03830 -0.00360 -0.04537 -0.00849 0.12894 -0.03910 52 -0.02903 -0.01217 0.07417 0.05179 0.03143 0.00096 53 0.00492 -0.07078 -0.01133 -0.00330 -0.00792 -0.00055 54 -0.00908 0.00047 -0.06431 0.04018 0.03497 -0.01354 55 -0.04046 -0.01774 0.06003 0.02822 0.05510 -0.00842 56 0.02706 -0.07999 0.02438 0.02802 0.00869 -0.00009 57 -0.03629 0.00399 -0.04084 0.10588 -0.06499 0.02043 58 -0.06499 -0.01282 -0.03123 0.00657 -0.03552 0.00678 59 0.02126 -0.07812 0.03670 0.03413 0.02304 -0.00263 60 -0.02342 -0.01268 0.05197 -0.08094 0.07153 -0.02257 61 -0.07075 -0.00218 -0.05659 0.00271 -0.07324 0.01671 62 0.03656 -0.09641 0.08193 0.08119 0.05731 -0.00524 63 -0.03035 -0.01906 0.06922 -0.15254 0.15827 -0.05701 64 -0.07586 -0.01775 -0.07581 -0.08524 0.03719 -0.01533 65 -0.01300 -0.08303 -0.06812 -0.06679 -0.05735 0.00969 66 -0.02853 0.02724 0.08307 0.10242 -0.26573 0.06902 67 -0.03733 -0.00898 0.07944 0.08775 -0.01739 0.01908 68 -0.02542 -0.07481 -0.08854 -0.08578 -0.05044 -0.00219 69 -0.04366 -0.00588 -0.06806 -0.05091 0.23604 -0.08307 70 -0.03070 -0.02105 0.09572 0.03696 0.10932 -0.01871 71 0.03833 -0.07952 0.06218 0.07206 0.03672 -0.00158 72 -0.04068 0.01277 -0.06509 0.19373 -0.17826 0.05208 73 0.05194 -0.00324 -0.00448 -0.03457 -0.02303 0.00485 74 -0.00480 -0.04738 -0.00112 0.00546 -0.00217 -0.00059 75 0.08496 0.00419 -0.00809 -0.07642 -0.05012 0.00833 76 0.02756 0.00012 -0.01816 -0.02473 -0.01358 0.00153 77 -0.00017 0.00058 0.00431 0.00420 0.00119 0.00040 78 0.02534 0.00067 0.00580 -0.02976 -0.02160 0.00463 79 -0.00046 -0.00395 -0.01238 -0.00398 -0.00265 -0.00079 80 0.00054 -0.01259 0.00567 0.00534 -0.00088 0.00079 81 -0.01229 0.00286 0.00526 0.01276 0.00881 -0.00080 82 -0.00149 0.00157 -0.01302 -0.00457 -0.00281 -0.00091 83 -0.00224 -0.01326 -0.00399 -0.00104 -0.00476 -0.00060 84 -0.01319 -0.00368 0.00580 0.01352 0.00863 -0.00094 85 0.02621 0.00341 -0.01857 -0.02329 -0.01693 0.00244 86 -0.00756 -0.00005 -0.00032 0.00147 0.00028 -0.00120 87 0.02503 0.00129 0.00617 -0.03062 -0.01990 0.00426 88 -0.02189 0.00725 -0.01653 0.01511 0.01043 -0.00448 89 0.00423 -0.02609 0.01187 0.00822 0.00103 0.00157 90 -0.04962 -0.00340 0.01096 0.06010 0.04102 -0.00683 91 -0.02293 -0.01372 -0.01918 0.01341 0.00954 -0.00551 92 -0.00098 -0.02347 -0.00955 -0.00750 -0.00881 -0.00120 93 -0.05190 0.00008 0.01230 0.06158 0.04057 -0.00673 94 0.00985 0.04123 -0.03270 -0.01133 0.00043 -0.00232 95 0.01471 0.10345 -0.03518 -0.01891 0.00030 -0.00216 96 -0.02060 -0.02078 0.01687 0.01599 0.00551 -0.00012 97 0.00606 -0.01388 -0.02468 -0.00369 -0.00468 -0.00119 98 -0.02367 0.10608 0.04805 0.01154 0.01809 0.00196 99 -0.02069 0.01622 0.01705 0.01226 0.01112 -0.00082 25 26 27 28 29 30 P.Frequency 450.60 486.92 531.56 546.32 589.26 590.39 1 -0.00308 0.00314 -0.02745 -0.04286 0.00830 -0.00393 2 0.00596 0.04907 -0.00958 -0.01788 0.04251 0.07948 3 -0.02499 -0.00037 0.00543 -0.00919 -0.04791 0.02366 4 -0.00219 0.00585 -0.02494 -0.04148 0.00409 0.01618 5 0.00231 0.05026 0.00496 0.00796 0.04068 0.08356 6 -0.03249 0.00072 -0.00686 -0.00200 0.04805 -0.02249 7 -0.00075 0.02790 0.00412 0.00794 0.04885 0.08691 8 -0.00546 0.02574 -0.00842 -0.01390 0.00289 0.00744 9 0.05520 0.00341 0.00192 -0.00109 -0.02829 0.02734 10 0.02185 0.00520 0.03797 0.07260 0.00497 0.00842 11 0.00074 0.00099 0.01689 0.02902 -0.02465 -0.04323 12 -0.06494 -0.00010 0.04312 -0.00676 -0.03211 0.01712 13 0.01904 -0.00062 0.03296 0.05856 -0.01006 -0.00733 14 -0.00340 -0.00149 -0.02402 -0.03874 -0.02171 -0.04989 15 -0.05676 -0.00018 0.02348 0.00099 0.02144 -0.01219 16 -0.00235 -0.01973 0.01548 0.02688 -0.04419 -0.07658 17 0.00793 0.03264 -0.00007 -0.00141 0.01778 0.03151 18 0.06040 -0.00213 -0.00380 0.00560 0.02804 -0.02617 19 -0.00936 -0.01568 -0.02131 -0.04106 -0.04272 -0.05320 20 -0.00022 0.04251 0.00459 0.00807 0.02654 0.05609 21 -0.02774 -0.00098 -0.03631 0.01050 0.11324 -0.06483 22 -0.01728 0.02774 0.00118 -0.00753 0.04751 0.08586 23 -0.01914 0.02847 -0.06104 -0.10187 0.00603 0.00213 24 0.17761 0.00449 -0.04406 0.01268 -0.01573 0.02276 25 -0.01603 -0.01743 0.02923 0.03935 -0.04391 -0.07187 26 0.02391 0.04470 0.05391 0.08870 0.02343 0.05405 27 0.20020 -0.00135 -0.04804 0.02259 0.03681 -0.02994 28 -0.00841 0.02166 -0.03256 -0.05494 0.04634 0.05618 29 0.00869 0.03521 -0.00426 -0.00849 0.01819 0.03104 30 -0.00800 0.00153 -0.00920 -0.00724 -0.10090 0.06049 31 0.00164 -0.00086 -0.01629 -0.03984 -0.01131 -0.01950 32 0.00617 -0.01295 0.05132 0.08677 -0.03287 -0.05350 33 -0.04813 -0.00015 -0.02224 0.00167 0.02360 -0.01219 34 -0.01570 -0.00518 -0.05133 -0.08847 -0.00243 -0.01747 35 0.00085 -0.03410 0.00527 0.00881 -0.02517 -0.04857 36 0.05884 -0.00013 -0.01213 -0.00828 -0.01194 0.00278 37 -0.00524 -0.00673 -0.02927 -0.06320 0.00117 -0.00742 38 -0.00970 -0.02021 -0.03865 -0.06149 -0.03397 -0.07474 39 0.02457 -0.00095 -0.04168 0.00680 -0.00869 0.00473 40 -0.04980 -0.00309 -0.01763 -0.07509 -0.01305 -0.01476 41 0.02581 -0.00500 0.11859 0.21545 -0.04090 -0.05815 42 0.62783 -0.00150 -0.22271 0.09822 0.07593 -0.06773 43 -0.01484 -0.00639 -0.00987 0.05970 -0.00056 0.00204 44 -0.00007 -0.06198 -0.00029 -0.00996 -0.01090 -0.02251 45 -0.00495 0.00039 0.11522 -0.06078 -0.03695 0.01936 46 -0.01009 -0.01661 0.03159 0.05397 -0.01712 -0.00382 47 -0.00807 -0.05535 0.00799 0.00581 0.01221 0.02718 48 -0.01633 -0.00734 -0.01718 0.01662 0.01409 -0.01046 49 0.01515 -0.02313 0.01257 -0.01539 0.01525 -0.02408 50 -0.00960 -0.04663 0.01628 0.01654 0.01356 0.03515 51 0.00602 0.00004 -0.02145 0.01324 -0.00785 -0.00288 52 0.00218 -0.00071 -0.03742 -0.00532 0.02417 -0.00924 53 -0.00086 0.00079 0.00557 0.00058 0.01848 0.04397 54 0.06697 0.00104 0.11440 -0.07796 -0.03462 0.01366 55 0.00581 0.01084 0.00914 -0.01560 0.03047 0.00574 56 0.00508 -0.05172 -0.01885 -0.01433 0.01315 0.03019 57 0.04724 0.00078 -0.02059 0.01145 -0.00192 0.00768 58 0.00920 0.00559 0.02963 0.05217 0.00289 0.03395 59 0.00615 -0.05866 -0.01527 -0.01929 0.01562 0.02017 60 -0.07121 0.00692 -0.01812 0.02227 0.01898 -0.00199 61 0.02502 -0.00037 0.08074 0.03720 -0.02992 0.03365 62 0.02048 -0.04810 -0.03590 -0.05418 0.04986 0.04129 63 -0.15993 0.01109 -0.18274 0.14345 0.08525 -0.04227 64 0.00295 -0.00621 0.09551 0.05046 -0.03910 0.03204 65 -0.01629 -0.04332 0.02275 0.05701 0.01363 0.06081 66 -0.07612 -0.01218 -0.18381 0.14570 0.08908 -0.04216 67 0.04202 -0.00934 0.05521 -0.06950 0.00811 -0.01645 68 -0.03225 -0.07825 0.02434 0.06486 -0.00475 0.03138 69 -0.05912 0.00221 -0.20190 0.14135 0.05450 -0.02631 70 0.01925 -0.01022 0.04659 -0.07880 0.01873 -0.00535 71 0.02056 -0.08020 -0.03958 -0.05038 0.01941 0.00410 72 0.04296 -0.00170 -0.20141 0.13447 0.05613 -0.02361 73 -0.01923 0.00580 -0.02820 0.01124 -0.03532 0.01990 74 0.00059 0.04988 0.00305 -0.00106 0.01281 0.01477 75 -0.03361 0.00014 -0.00157 0.01176 0.01760 -0.00933 76 -0.01009 -0.01730 -0.01908 0.01234 -0.03482 0.05614 77 -0.00266 0.05274 -0.01902 0.00565 -0.03166 0.00061 78 -0.01829 0.01102 -0.00468 0.01061 0.01762 -0.02662 79 0.00228 0.01355 0.01850 -0.00358 0.04899 -0.02645 80 -0.00403 0.09788 -0.03004 0.00817 -0.08013 0.00571 81 0.00470 -0.00264 -0.00780 -0.00042 -0.03009 0.01383 82 0.00305 0.00983 0.02472 -0.00550 0.06100 -0.03694 83 0.00084 0.09883 0.02359 -0.00730 0.03822 -0.05299 84 0.00450 0.00024 -0.00859 -0.00025 -0.03036 0.01721 85 -0.00896 0.02929 -0.01476 0.00958 -0.05887 -0.00993 86 0.00293 0.04737 0.02258 -0.00754 0.03466 -0.02269 87 -0.01846 -0.01164 -0.00498 0.01124 0.03233 0.00416 88 0.01893 0.02020 0.06180 -0.02585 0.12352 -0.09238 89 -0.00865 0.09219 -0.07078 0.02057 -0.17029 0.08169 90 0.02963 -0.00646 -0.00829 -0.01955 -0.07488 0.04683 91 0.01946 0.00232 0.07659 -0.02929 0.18035 -0.06565 92 0.00130 0.09542 0.05330 -0.01404 0.12610 -0.07366 93 0.02970 0.00321 -0.00997 -0.01950 -0.08903 0.02838 94 0.00646 -0.06903 0.01332 -0.00324 0.00865 0.04337 95 0.00697 -0.05692 0.03690 -0.00901 0.06572 -0.04294 96 0.00193 0.03381 -0.00233 -0.00195 -0.00200 -0.02471 97 0.00395 0.05385 0.00371 -0.00200 -0.04568 -0.02537 98 -0.00489 -0.07280 -0.03801 0.00945 -0.06433 0.03391 99 0.00257 -0.03290 -0.00106 -0.00147 0.02016 0.01513 31 32 33 34 35 36 P.Frequency 592.34 631.25 637.97 648.42 655.88 700.13 1 0.01192 0.06182 -0.02246 -0.00463 0.01317 0.00046 2 -0.00199 0.08422 -0.03124 0.02190 0.02349 -0.00067 3 -0.11675 0.00656 -0.00309 -0.00069 0.00081 -0.00241 4 -0.01469 0.03378 -0.01191 0.00532 0.00674 -0.00042 5 0.00164 -0.09488 0.03643 0.02771 -0.02246 0.00034 6 0.11575 0.00531 -0.00126 0.00046 0.00208 0.00463 7 0.00928 0.03735 -0.01310 0.04439 0.01387 -0.00138 8 0.00049 -0.09525 0.03585 -0.00871 -0.02606 0.00122 9 -0.08104 0.00463 -0.00208 0.00513 0.00155 -0.00009 10 0.00829 -0.00708 0.00209 0.00525 0.00122 -0.00188 11 0.00128 -0.06270 0.02219 -0.02404 -0.01557 0.00049 12 -0.05639 0.00030 0.00021 0.00053 0.00199 0.00860 13 -0.00656 0.00493 -0.00212 -0.00569 0.00141 -0.00062 14 -0.00100 0.06006 -0.02222 -0.02874 0.01049 0.00045 15 0.06600 0.00088 0.00001 -0.00067 0.00162 0.00200 16 -0.00945 0.05764 -0.02246 -0.04404 0.01123 -0.00069 17 -0.00056 0.08221 -0.03066 0.00063 0.02072 -0.00039 18 0.08332 0.00676 -0.00197 -0.00527 0.00242 0.00585 19 -0.03113 -0.06706 0.02567 -0.03033 -0.02328 0.00290 20 0.00271 -0.13368 0.05092 0.01416 -0.03414 0.00087 21 0.26809 -0.00879 0.00450 -0.00296 -0.00440 -0.01093 22 0.00888 0.04460 -0.01556 0.04279 0.01534 0.00161 23 -0.00200 -0.05818 0.02322 -0.01784 -0.02230 0.00229 24 -0.08115 0.00147 -0.00146 0.00584 -0.00356 -0.02427 25 -0.00827 0.05329 -0.02099 -0.04329 0.01130 0.00103 26 0.00187 0.04384 -0.01730 0.00589 0.01545 -0.00123 27 0.07667 0.00359 -0.00092 -0.00468 -0.00190 -0.01018 28 0.03057 -0.01982 0.00938 0.02959 -0.00576 0.00302 29 -0.00310 0.14829 -0.05612 -0.00468 0.03869 -0.00095 30 -0.27290 -0.00694 0.00114 0.00404 -0.00637 -0.02238 31 -0.00584 -0.06160 0.02615 -0.01273 -0.02644 0.00404 32 0.00276 -0.03179 0.00762 -0.01861 0.00172 -0.00138 33 0.04189 -0.00626 0.00178 -0.00047 -0.00639 -0.01279 34 0.00016 -0.04104 0.01715 -0.00503 -0.01820 -0.00243 35 0.00000 0.00615 -0.00192 0.00027 -0.00044 0.00033 36 -0.01838 -0.00374 0.00342 -0.00152 0.00525 0.03181 37 0.00461 -0.05652 0.02488 0.00503 -0.02451 0.00450 38 -0.00236 0.04934 -0.01683 -0.02979 0.00366 0.00060 39 -0.05219 -0.00888 0.00252 0.00137 -0.00958 -0.01985 40 -0.00825 -0.06802 0.02956 -0.00933 -0.03203 0.00717 41 0.00732 0.00072 -0.01131 -0.03130 0.03362 -0.00531 42 0.06228 -0.02244 0.01365 -0.00696 -0.02305 -0.04738 43 -0.00208 0.01647 0.01362 0.00548 -0.02995 -0.00593 44 -0.00016 -0.00100 -0.00152 0.03474 0.00537 0.00010 45 0.03114 0.00822 0.00343 0.00005 -0.01974 0.03454 46 0.00422 0.02683 0.01762 0.02531 -0.05322 0.00903 47 0.00159 -0.03965 -0.02932 0.02767 0.10793 -0.00966 48 0.00066 0.00708 0.00828 0.00620 -0.01444 -0.02359 49 -0.00934 -0.03115 -0.02774 0.02711 0.07526 -0.01791 50 0.00237 -0.03210 -0.02719 0.02392 0.09304 -0.00586 51 -0.00400 -0.00745 -0.01436 0.00877 0.00812 0.02167 52 -0.01444 -0.01819 -0.01326 -0.00439 0.03443 0.00166 53 0.00203 0.00038 0.00130 -0.03126 -0.00380 0.00021 54 0.02636 -0.00520 -0.00931 -0.00091 0.00865 -0.01976 55 -0.00995 -0.02425 -0.02113 -0.02158 0.05015 -0.01508 56 -0.00011 0.03785 0.03465 0.02961 -0.10483 0.00956 57 -0.00131 -0.00871 -0.01463 -0.00803 0.00894 0.02184 58 0.00586 0.03325 0.02378 -0.01230 -0.07825 0.01142 59 -0.00255 0.03256 0.02665 0.03253 -0.09077 0.00672 60 -0.00571 0.00721 0.00914 -0.00496 -0.01289 -0.02360 61 0.02476 0.03990 0.02394 -0.00649 -0.09881 0.02314 62 -0.01287 0.01695 0.01280 0.01625 -0.06457 0.00219 63 -0.06167 0.01017 0.03328 0.00013 0.01944 -0.06161 64 0.03192 0.03771 0.01978 0.01801 -0.08636 0.02334 65 0.00958 -0.02325 -0.01338 0.01397 0.07750 -0.00642 66 -0.06837 0.00988 0.03699 -0.00124 0.02299 -0.06168 67 0.00450 -0.04138 -0.04597 0.00988 0.07734 -0.02570 68 0.00794 -0.01000 -0.00470 0.06800 0.06476 -0.00129 69 -0.06904 -0.00612 0.01632 -0.00271 0.04843 0.04369 70 -0.00174 -0.03806 -0.04242 0.00285 0.06197 -0.02428 71 -0.00943 0.02021 0.01810 0.06472 -0.07481 0.00594 72 -0.05446 -0.00734 0.01358 0.00159 0.04551 0.04325 73 0.01726 0.00872 0.03964 -0.00817 0.02005 -0.02959 74 -0.00212 -0.00252 -0.00500 -0.05456 -0.00236 0.00398 75 -0.00882 0.01856 0.08638 -0.00218 0.05412 0.00623 76 0.02494 -0.01850 -0.05203 -0.09263 -0.00671 0.01111 77 0.01139 -0.00075 0.00729 -0.00766 0.01697 0.10811 78 -0.01228 -0.02519 -0.09517 0.05269 -0.03659 0.00493 79 -0.02496 -0.00261 -0.00441 -0.01119 0.00378 0.10436 80 0.03175 -0.00237 0.00112 -0.02805 0.01629 0.07121 81 0.01496 -0.00339 -0.01660 0.00505 -0.01075 -0.04891 82 -0.03163 -0.00149 -0.00430 0.00558 -0.00010 0.08440 83 -0.02546 0.00303 -0.00243 -0.03041 -0.01868 -0.09460 84 0.01567 -0.00347 -0.01635 -0.00328 -0.01038 -0.04772 85 0.02167 -0.01359 -0.04901 0.09210 -0.00826 -0.01440 86 -0.01754 0.00380 0.00142 -0.03108 -0.01677 -0.10768 87 -0.01190 -0.02788 -0.09751 -0.04494 -0.03766 0.00821 88 -0.06765 0.05503 0.19631 0.04538 0.06988 0.06116 89 0.08215 -0.01261 -0.01879 -0.10730 0.02682 0.10984 90 0.03819 0.09591 0.36463 -0.04771 0.15312 -0.05550 91 -0.08459 0.05355 0.19346 -0.08369 0.05985 0.03330 92 -0.06399 -0.00115 -0.02389 -0.09169 -0.04233 -0.12194 93 0.04002 0.09799 0.36660 0.02063 0.15441 -0.05476 94 0.00631 0.00110 0.01024 -0.08826 0.00385 -0.05310 95 -0.03380 0.00281 0.00210 0.05530 -0.00507 0.01881 96 -0.00472 0.00881 0.02765 0.04706 0.00918 0.02771 97 0.01360 0.00587 0.01418 0.09691 0.00768 -0.05651 98 0.03165 -0.00159 -0.00241 0.03247 0.00506 -0.00550 99 -0.00542 0.00624 0.02544 -0.05028 0.00772 0.02840 37 38 39 40 41 42 P.Frequency 715.85 747.06 754.30 762.06 781.46 782.79 1 -0.00183 0.01042 -0.00706 0.00443 0.00595 0.00204 2 -0.00006 -0.00198 -0.00095 -0.00124 -0.00035 0.00084 3 0.00733 0.00197 0.05419 -0.04395 -0.05321 -0.00292 4 0.00146 -0.00640 -0.00481 0.00016 -0.00956 -0.00151 5 -0.00015 -0.00585 0.00149 0.00100 0.00057 0.00051 6 -0.02330 -0.00176 0.03812 -0.00391 0.08048 0.00447 7 0.00157 -0.06031 -0.00685 0.00401 0.00106 -0.00937 8 -0.00096 0.03275 0.00088 0.00071 0.00025 0.00549 9 -0.00417 -0.00675 0.06022 -0.03667 -0.01002 -0.00172 10 0.00640 -0.01182 0.00936 -0.00842 -0.01413 -0.00332 11 0.00066 0.02429 0.00016 0.00080 0.00058 0.00283 12 -0.03435 -0.00267 -0.07469 0.07905 0.12097 0.00695 13 0.00275 0.01235 0.00040 0.00200 0.02116 0.00400 14 -0.00083 0.02376 -0.00054 0.00005 -0.00150 0.00208 15 -0.00215 0.00284 -0.00531 -0.01760 -0.17394 -0.00973 16 0.00625 0.06317 -0.00463 0.00032 -0.00361 0.01022 17 0.00067 0.01599 -0.00077 -0.00070 0.00040 0.00289 18 -0.02755 0.00658 0.03378 -0.00368 0.03826 0.00338 19 -0.01108 0.04161 0.05332 -0.02541 0.01876 0.00754 20 0.00004 0.01340 -0.00009 0.00240 -0.00023 0.00352 21 0.08051 0.00560 -0.45452 0.22800 -0.16053 -0.00818 22 -0.01452 -0.05729 0.03329 -0.00860 0.04255 -0.00640 23 -0.00422 0.06121 -0.00137 0.00105 -0.00197 0.01081 24 0.12881 -0.00310 -0.28429 0.07078 -0.36589 -0.02201 25 -0.00278 0.06685 0.03360 -0.02167 -0.02475 0.00991 26 0.00522 0.03145 -0.00186 0.00057 0.00273 0.00740 27 0.05681 0.00530 -0.29629 0.18674 0.22349 0.01438 28 -0.01667 -0.03305 0.04990 -0.02378 0.01025 -0.00455 29 0.00182 0.03271 -0.00419 -0.00062 -0.00025 0.00636 30 0.12086 -0.00232 -0.42576 0.20527 -0.09318 -0.00547 31 -0.01241 0.01928 -0.00009 0.00623 -0.00001 0.00194 32 0.00404 -0.00944 0.00030 -0.00127 0.00043 -0.00384 33 0.06198 0.00249 0.00679 -0.04661 -0.00847 -0.00060 34 0.01642 -0.00131 -0.00481 -0.01279 0.00469 -0.00083 35 -0.00178 -0.04526 -0.00058 -0.00027 -0.00015 -0.00741 36 -0.16872 -0.00092 0.04063 0.11020 -0.04195 -0.00135 37 -0.01600 -0.01906 0.00123 0.00476 -0.00848 -0.00344 38 -0.00061 0.00104 0.00027 0.00019 0.00033 -0.00267 39 0.09083 -0.00233 -0.01337 -0.04046 0.06779 0.00315 40 -0.02085 0.01561 -0.00109 0.00700 0.00230 0.00214 41 0.00673 0.00860 0.00827 0.00503 -0.00612 -0.00392 42 0.17726 -0.00198 -0.00188 -0.07651 -0.02072 -0.00311 43 0.01492 -0.01154 0.02038 0.03043 -0.00274 -0.00121 44 -0.00289 -0.08525 -0.00379 -0.00558 0.00045 -0.00956 45 -0.04160 0.00296 -0.06824 -0.10210 0.00867 -0.00033 46 -0.01361 -0.09032 -0.00743 -0.00722 0.00032 -0.00915 47 0.00261 0.02059 -0.00379 -0.00767 0.00153 0.00311 48 0.06689 -0.02627 0.02860 0.02590 -0.00092 -0.00192 49 0.00463 -0.08448 0.00356 0.00599 -0.00028 -0.00966 50 0.00183 0.01765 -0.00396 -0.00684 0.00129 0.00371 51 -0.03669 -0.02155 -0.03480 -0.05485 0.00484 -0.00136 52 -0.02132 0.01053 -0.01945 -0.03001 0.00303 0.00089 53 0.00351 0.08365 0.00432 0.00696 -0.00041 0.00750 54 0.06452 -0.00467 0.06755 0.10705 -0.01178 -0.00063 55 0.00581 0.08677 0.00691 0.01055 -0.00104 0.01050 56 -0.00405 -0.00481 0.00294 0.00564 -0.00132 0.00099 57 -0.03771 0.02496 -0.03488 -0.05236 0.00597 0.00174 58 -0.00836 0.08918 -0.00371 -0.00423 -0.00096 0.00941 59 -0.00002 -0.00316 0.00567 0.00986 -0.00168 0.00048 60 0.05672 0.02406 0.03258 0.04108 0.00216 0.00267 61 0.00844 0.04895 -0.02407 -0.04530 0.01046 0.00405 62 -0.00877 0.10269 0.00632 0.01303 -0.00341 0.01296 63 0.00645 -0.00123 0.11192 0.19763 -0.03984 0.00206 64 0.02348 -0.03312 -0.03161 -0.07147 0.00784 -0.00139 65 0.00989 0.10260 0.00265 0.00157 -0.00031 0.01199 66 -0.03324 -0.02079 0.11959 0.24958 -0.02896 -0.00603 67 0.05321 -0.05008 0.01744 0.01051 0.00038 -0.00701 68 0.00072 -0.07441 -0.00685 -0.01050 0.00155 0.00075 69 -0.22548 -0.00155 -0.08465 -0.06696 0.00193 -0.00765 70 0.04322 0.03072 0.01859 0.02077 0.00412 0.00741 71 -0.01726 -0.08614 -0.00095 0.00237 -0.00303 -0.00190 72 -0.19992 0.01176 -0.08524 -0.09636 -0.01595 0.00595 73 -0.00943 0.00268 -0.01055 -0.01860 0.00265 0.00080 74 0.00145 0.01773 0.00164 0.00286 -0.00049 0.00393 75 0.00494 0.00043 -0.00330 -0.00677 0.00118 0.00006 76 0.00636 -0.01955 0.00402 0.00653 0.00419 -0.08505 77 0.02960 -0.00660 0.00809 0.01066 -0.00108 0.00568 78 -0.00281 0.03305 -0.00280 -0.00493 0.01006 -0.15423 79 0.02587 -0.01537 0.00753 0.01045 -0.00285 0.02979 80 0.02431 -0.06137 0.00928 0.01343 -0.00106 -0.01062 81 -0.01160 -0.00508 -0.00049 0.00092 -0.00417 0.06079 82 0.01928 -0.00080 0.00514 0.00718 0.00110 -0.03245 83 -0.03066 -0.06113 -0.01293 -0.01886 0.00163 -0.00389 84 -0.01126 0.00697 -0.00005 0.00193 0.00276 -0.06060 85 -0.00040 0.01775 0.00250 0.00410 -0.00521 0.08506 86 -0.03059 -0.00987 -0.00920 -0.01232 0.00154 -0.00999 87 -0.00175 -0.03253 -0.00374 -0.00726 -0.00784 0.15389 88 0.01000 -0.00596 -0.01035 -0.02120 -0.00091 0.08115 89 0.04330 -0.08320 0.02104 0.03196 -0.00293 -0.01780 90 -0.00323 -0.02471 -0.01226 -0.02490 -0.00424 0.15478 91 -0.00064 -0.01234 -0.01530 -0.02816 0.00917 -0.08243 92 -0.04514 -0.07885 -0.02095 -0.03088 0.00246 -0.00102 93 -0.00310 0.02875 -0.01102 -0.02219 0.01357 -0.15136 94 -0.01028 -0.02751 -0.00063 0.00022 -0.00163 0.01859 95 0.00258 0.02353 0.00038 0.00037 0.00009 0.00051 96 0.00567 0.00951 0.00032 -0.00017 -0.00219 0.04114 97 -0.01078 0.03303 0.00028 0.00188 0.00087 -0.01816 98 0.00024 0.01637 0.00033 0.00033 -0.00013 0.00395 99 0.00577 -0.01066 0.00006 -0.00043 0.00236 -0.04106 43 44 45 46 47 48 P.Frequency 829.05 832.19 853.80 865.62 869.66 915.48 1 0.01672 0.00635 -0.00037 0.00708 -0.00257 0.07286 2 0.02294 0.00918 -0.00039 0.00072 -0.00257 0.09655 3 0.00163 0.00490 -0.00036 -0.05478 0.00167 0.00829 4 -0.01328 -0.00264 -0.00043 -0.00244 -0.00145 0.04525 5 0.03204 0.00773 0.00132 0.00004 0.00390 -0.11106 6 -0.00159 -0.00178 -0.00071 0.02305 -0.00233 0.00608 7 -0.09580 -0.03053 -0.00042 -0.01305 0.00262 -0.09649 8 0.06654 0.01983 0.00082 0.00120 0.00071 0.00370 9 -0.01205 -0.00429 -0.00042 0.09531 -0.00602 -0.01258 10 -0.04410 -0.01391 -0.00017 0.00695 0.00030 -0.02316 11 0.00505 0.00072 -0.00013 -0.00016 -0.00042 0.03311 12 -0.00313 -0.01011 0.00061 -0.06655 0.00721 -0.00171 13 0.05228 0.01382 0.00076 -0.00895 0.00235 -0.02135 14 -0.01541 -0.00441 -0.00028 0.00045 -0.00037 -0.03078 15 0.00545 0.00281 0.00231 0.07821 -0.00124 -0.00332 16 0.12117 0.03432 0.00194 0.01001 0.00337 -0.08713 17 0.03580 0.01128 0.00018 0.00010 -0.00045 0.02448 18 0.01486 0.00432 0.00061 -0.07905 0.00609 -0.00982 19 0.06314 0.01954 0.00015 0.01886 -0.00171 0.00679 20 0.06428 0.01705 0.00184 -0.00028 0.00475 -0.12528 21 0.00873 -0.00149 0.00466 -0.15196 0.01739 0.00055 22 -0.08825 -0.02969 -0.00075 0.05871 -0.00221 -0.07756 23 0.14071 0.04681 0.00083 0.00072 -0.00277 0.12628 24 -0.00945 0.01470 0.00163 -0.51708 0.02937 -0.00454 25 0.14058 0.04140 0.00273 -0.04828 0.00835 -0.10285 26 0.13179 0.03675 0.00273 0.00241 0.00575 -0.08495 27 0.01298 -0.01098 -0.00255 0.42569 -0.02861 -0.01332 28 -0.04974 -0.01150 -0.00115 -0.04383 -0.00025 0.03750 29 0.07855 0.02602 0.00004 0.00342 -0.00285 0.12375 30 -0.00752 -0.01819 0.00254 0.37681 -0.01534 0.00107 31 -0.02120 -0.00473 -0.00066 -0.00104 -0.00320 0.04053 32 -0.08023 -0.02514 -0.00159 -0.00065 -0.00217 0.08188 33 -0.00519 0.01007 -0.00384 0.01297 -0.01033 0.00329 34 -0.02213 -0.00000 -0.00270 -0.00075 -0.00638 0.00070 35 -0.04325 -0.01348 -0.00018 -0.00111 0.00011 -0.00749 36 0.01130 -0.04326 0.01933 0.00521 0.04899 0.00150 37 -0.00884 -0.00298 -0.00023 0.00278 -0.00176 0.04665 38 -0.08125 -0.02608 -0.00075 -0.00202 0.00075 -0.10427 39 -0.00449 0.01271 -0.00631 -0.02468 -0.01309 0.00654 40 -0.00177 -0.00264 -0.00066 -0.00175 -0.00254 0.02880 41 -0.17195 -0.04932 -0.00125 0.00333 -0.00011 0.13887 42 -0.02185 0.05831 -0.00578 0.01198 -0.03045 0.00984 43 0.00497 -0.01369 0.00759 0.00040 0.02041 -0.00298 44 0.00501 0.00297 -0.00076 -0.00030 -0.00225 -0.00337 45 -0.01601 0.05080 -0.02809 -0.00149 -0.07492 -0.00633 46 0.03449 0.04037 0.00245 0.00095 -0.00696 0.01083 47 0.00844 -0.00319 -0.00057 0.00044 0.00877 0.00123 48 0.03892 -0.08368 -0.00239 0.00012 0.02576 0.00281 49 0.04439 0.03426 0.00080 0.00085 -0.00775 0.00491 50 0.02141 0.00450 -0.00033 0.00051 0.00213 0.00241 51 0.03333 -0.07008 0.00043 -0.00029 0.01954 0.00586 52 -0.00145 -0.01103 0.00236 0.00085 0.01759 -0.00208 53 -0.02530 -0.00583 -0.00132 -0.00067 -0.00470 -0.00207 54 -0.00849 0.03533 -0.01457 -0.00366 -0.07088 -0.00304 55 -0.04011 -0.01892 -0.01000 -0.00239 -0.02479 -0.00339 56 0.02567 0.00896 0.00233 0.00070 0.00233 0.00344 57 -0.02341 0.02585 0.03906 0.00572 0.08606 0.00180 58 -0.03399 -0.01676 -0.00803 -0.00160 -0.02057 0.00539 59 0.01232 0.00712 0.00196 0.00014 -0.00389 -0.00060 60 -0.01822 0.01936 0.02839 0.00298 0.06289 0.00214 61 -0.04822 0.03973 0.04583 0.00631 0.10380 0.00917 62 -0.00630 -0.00146 -0.00247 -0.00051 -0.01862 -0.00879 63 0.06148 -0.19121 -0.17572 -0.02728 -0.40056 -0.00052 64 0.07270 -0.14073 -0.00997 0.00115 0.03799 0.02176 65 -0.02239 0.00725 -0.00026 0.00115 0.00770 0.01652 66 -0.14342 0.51333 0.03784 0.00145 -0.11792 0.00470 67 0.06841 -0.12549 0.00228 -0.00133 0.02194 0.00864 68 0.06975 0.04144 -0.00206 0.00226 0.00884 0.01335 69 -0.13801 0.48999 -0.00172 0.00517 -0.10913 -0.02634 70 -0.03412 0.05357 0.07098 0.00802 0.13375 0.00028 71 0.07066 0.01429 -0.00554 -0.00040 -0.02703 0.00028 72 0.06646 -0.20723 -0.25500 -0.03253 -0.52723 -0.01884 73 0.00134 -0.01252 -0.01307 0.00188 0.03920 0.00086 74 -0.01014 -0.00432 -0.00032 -0.00063 -0.00749 -0.00178 75 0.00040 0.00226 -0.04843 0.00157 0.02606 0.00064 76 0.00583 -0.00075 0.04664 -0.00157 -0.02761 -0.00029 77 -0.00272 0.00042 -0.00349 0.00003 0.00304 -0.00042 78 0.00634 -0.01415 0.09723 -0.00232 -0.03615 -0.00016 79 -0.00015 0.00672 -0.03650 0.00087 0.01255 0.00037 80 0.01311 0.00977 0.00266 -0.00009 -0.00744 0.00148 81 -0.00420 0.00947 -0.07145 0.00178 0.02738 0.00009 82 0.00074 0.00514 -0.03606 0.00089 0.01430 0.00027 83 0.01475 0.00054 0.00636 0.00074 0.00971 0.00152 84 -0.00066 0.00928 -0.07138 0.00168 0.02679 0.00011 85 -0.00499 -0.00247 0.04686 -0.00166 -0.02794 -0.00055 86 -0.00124 -0.00062 -0.00530 0.00013 0.00244 -0.00058 87 -0.00016 -0.01254 0.09738 -0.00225 -0.03474 -0.00024 88 0.00771 -0.03060 0.19959 -0.00410 -0.05998 0.00068 89 0.01170 0.02007 -0.02419 -0.00038 -0.01592 0.00061 90 0.00684 -0.04789 0.36896 -0.00947 -0.14546 -0.00153 91 0.01098 -0.03596 0.19867 -0.00398 -0.05656 -0.00075 92 0.01555 -0.00281 -0.01339 0.00168 0.02997 0.00124 93 0.01644 -0.04719 0.36740 -0.00887 -0.14530 -0.00043 94 0.00311 0.00445 -0.01575 0.00011 -0.00151 0.00027 95 -0.00332 -0.00118 0.00119 -0.00009 -0.00077 -0.00017 96 -0.00414 0.00116 -0.02089 0.00072 0.01342 -0.00007 97 -0.00536 0.00454 -0.01507 0.00003 -0.00056 -0.00043 98 -0.00195 -0.00166 0.00175 -0.00000 0.00092 -0.00004 99 0.00361 0.00048 -0.02139 0.00074 0.01250 0.00041 49 50 51 52 53 54 P.Frequency 952.08 961.64 965.75 969.80 987.01 990.90 1 0.00413 -0.00528 -0.00659 -0.02208 -0.00048 0.01080 2 0.00021 -0.00195 -0.00008 -0.00546 -0.00028 -0.00068 3 -0.03333 -0.00051 -0.00111 -0.00237 0.00010 -0.09605 4 0.01011 0.00269 0.00552 0.01255 0.00028 -0.00807 5 -0.00082 -0.00104 -0.00431 -0.00160 -0.00031 0.00012 6 -0.08493 -0.00064 0.00232 0.00084 -0.00007 0.07010 7 -0.00959 0.00284 0.00165 0.00740 0.00033 0.00345 8 0.00038 0.00001 0.00030 0.00210 0.00006 0.00003 9 0.07901 0.00134 -0.00136 0.00183 0.00004 -0.02717 10 0.00106 -0.00978 -0.01702 -0.04996 -0.00045 0.00106 11 0.00009 -0.00280 -0.00355 -0.01693 -0.00013 -0.00017 12 -0.01024 -0.00217 -0.00055 -0.00728 -0.00002 -0.00942 13 0.00397 0.00884 0.01528 0.04234 0.00038 0.00020 14 -0.00055 -0.00488 -0.01051 -0.02700 -0.00022 -0.00019 15 -0.03500 0.00112 0.00212 0.00568 0.00004 -0.00030 16 -0.01056 0.00262 0.00221 0.01570 -0.00005 -0.00753 17 0.00059 0.00084 0.00207 0.00471 0.00013 0.00048 18 0.08757 0.00070 -0.00032 0.00177 -0.00008 0.06551 19 -0.05759 0.00404 0.00979 0.02518 0.00049 0.05127 20 0.00145 -0.00050 -0.00351 0.00268 -0.00021 -0.00192 21 0.50081 0.00549 -0.00768 0.00584 0.00074 -0.44012 22 0.05137 0.00509 0.00379 0.01635 0.00056 -0.02341 23 -0.00107 0.00986 0.02057 0.05875 0.00145 0.00212 24 -0.44165 -0.00428 0.00754 -0.00270 0.00011 0.20437 25 0.05335 0.00562 0.00619 0.02954 0.00012 0.04809 26 -0.00223 0.01788 0.02972 0.09019 0.00175 -0.00091 27 -0.46601 -0.00178 0.00395 0.00298 0.00038 -0.41552 28 -0.02061 -0.00902 -0.01382 -0.04050 -0.00074 -0.06836 29 0.00117 0.00077 0.00507 0.00839 -0.00000 0.00264 30 0.18036 -0.00142 0.00032 -0.00528 -0.00102 0.58430 31 -0.00019 -0.03184 -0.04962 -0.13752 -0.00125 -0.00022 32 0.00033 0.00434 0.00870 0.01236 0.00025 -0.00014 33 0.00578 -0.00294 -0.00751 -0.01473 -0.00016 0.00030 34 0.00040 0.00590 0.00524 0.02150 0.00018 0.00010 35 -0.00024 0.02160 0.03215 0.07998 0.00078 0.00015 36 -0.00372 -0.00405 0.01453 -0.00230 0.00014 -0.00130 37 -0.00140 0.02826 0.04655 0.12397 0.00119 -0.00023 38 -0.00005 -0.00708 -0.01464 -0.03388 -0.00020 0.00023 39 0.01139 0.00438 0.00265 0.01551 0.00011 0.00290 40 0.00005 -0.02890 -0.04113 -0.12352 -0.00108 -0.00041 41 0.00091 -0.01849 -0.03323 -0.07197 -0.00064 -0.00005 42 0.00104 0.00669 -0.03136 -0.01756 -0.00015 0.00228 43 0.00010 0.00080 0.00755 0.00487 -0.00005 -0.00017 44 -0.00013 0.01614 0.02152 0.05638 0.00019 0.00021 45 -0.00084 0.00687 -0.02176 0.00751 -0.00028 0.00060 46 -0.00058 0.06519 -0.01305 -0.03263 0.00005 0.00015 47 0.00027 -0.05698 -0.01663 0.01353 -0.00055 -0.00000 48 0.00148 -0.01387 0.09255 -0.03684 0.00015 -0.00098 49 0.00059 0.00885 0.01506 -0.06339 0.00035 -0.00016 50 -0.00010 -0.01499 -0.01831 -0.02226 -0.00035 -0.00004 51 -0.00189 0.03802 -0.09793 0.01193 -0.00005 0.00074 52 -0.00027 0.01278 -0.00216 -0.00055 -0.00002 -0.00002 53 -0.00028 0.07808 0.02265 -0.01341 0.00044 0.00003 54 0.00072 -0.00715 0.01863 -0.00465 0.00005 -0.00001 55 0.00041 -0.02535 0.01351 0.04705 -0.00000 0.00007 56 0.00011 -0.01020 -0.01431 -0.03313 -0.00047 -0.00009 57 -0.00119 -0.00111 -0.00585 0.01863 -0.00062 -0.00046 58 -0.00003 -0.06849 -0.01817 0.04302 -0.00036 0.00008 59 0.00015 -0.04270 -0.00987 0.00230 -0.00033 -0.00008 60 0.00098 -0.02103 0.01097 0.00336 0.00080 0.00022 61 0.00106 -0.05438 0.02002 0.03898 0.00083 0.00059 62 0.00001 -0.10355 -0.03066 -0.01215 0.00036 -0.00053 63 -0.00305 0.01768 -0.10220 0.06064 -0.00437 -0.00094 64 0.00216 -0.01738 0.14520 -0.09889 -0.00033 -0.00187 65 0.00039 -0.08988 -0.04548 0.00108 -0.00158 -0.00008 66 -0.00692 0.17895 -0.47486 0.12615 -0.00084 0.00521 67 -0.00263 0.08420 -0.14659 -0.00816 -0.00013 0.00122 68 0.00021 -0.05101 -0.02337 -0.05412 0.00024 -0.00036 69 0.01003 -0.17356 0.53924 -0.16363 0.00101 -0.00402 70 -0.00101 -0.03746 -0.01048 0.04047 -0.00150 -0.00079 71 0.00073 -0.03474 -0.01665 -0.06155 -0.00090 -0.00021 72 0.00527 -0.04190 0.06876 -0.01625 0.00303 0.00213 73 -0.00052 0.02291 -0.01971 0.00356 -0.00018 0.00012 74 -0.00037 0.11533 0.03296 -0.03054 0.00120 0.00008 75 0.00003 -0.00234 0.00186 -0.00071 0.00001 -0.00002 76 0.00007 0.00740 0.00770 -0.00392 -0.00394 -0.00001 77 -0.00025 0.05902 0.01156 -0.01274 0.00075 0.00010 78 -0.00001 -0.00228 -0.00097 0.00014 -0.00784 -0.00003 79 0.00009 -0.01654 -0.00402 0.00363 0.04799 0.00004 80 0.00048 -0.10416 -0.02229 0.02416 -0.00502 -0.00010 81 -0.00004 0.00337 -0.00094 -0.00095 0.09136 0.00013 82 0.00003 -0.00766 -0.00237 0.00237 -0.04822 -0.00007 83 0.00024 -0.10094 -0.03234 0.02735 0.00421 -0.00005 84 -0.00004 0.00020 -0.00114 0.00110 -0.09161 -0.00011 85 0.00009 0.00183 0.00668 -0.00257 0.00435 -0.00002 86 -0.00012 0.05660 0.02000 -0.01568 -0.00012 0.00002 87 0.00000 0.00072 0.00110 0.00011 0.00804 0.00001 88 0.00016 -0.09767 -0.03334 0.03192 -0.27925 -0.00043 89 0.00051 -0.01872 0.01579 -0.00574 0.02452 -0.00006 90 0.00008 0.05092 0.02951 -0.01508 -0.53647 -0.00074 91 -0.00050 0.09955 0.01431 -0.02501 0.27941 0.00053 92 -0.00017 -0.02861 -0.02368 0.01167 -0.02954 0.00006 93 0.00038 -0.06060 -0.00693 0.00889 0.53808 0.00055 94 0.00018 -0.02333 -0.00139 0.00338 0.00142 -0.00003 95 -0.00000 0.00351 0.00175 -0.00048 -0.00005 -0.00001 96 -0.00009 0.01275 0.00044 -0.00153 0.00307 0.00002 97 0.00004 0.01936 0.01147 -0.00646 -0.00136 -0.00001 98 -0.00004 -0.00083 -0.00228 0.00138 0.00016 0.00001 99 -0.00003 -0.01012 -0.00719 0.00360 -0.00317 0.00001 55 56 57 58 59 60 P.Frequency 1007.25 1028.44 1038.82 1042.37 1082.30 1098.98 1 -0.00222 0.10399 0.01094 0.00245 -0.00223 0.01485 2 -0.00107 0.06959 0.00669 0.00128 -0.00240 0.01190 3 0.00023 0.01148 0.00126 0.00024 -0.00025 0.00166 4 0.00186 -0.07977 -0.01082 -0.00176 -0.00308 0.01321 5 -0.00201 0.09885 0.01268 0.00243 0.00237 -0.00937 6 0.00023 -0.00948 -0.00130 -0.00024 -0.00037 0.00157 7 0.00093 -0.06148 -0.00468 -0.00061 0.00418 -0.02077 8 0.00077 -0.04973 -0.00694 -0.00193 -0.00112 -0.00216 9 -0.00031 -0.00705 -0.00058 -0.00002 0.00043 -0.00211 10 -0.00172 0.00907 -0.00388 -0.00037 -0.00365 0.01901 11 -0.00014 -0.00947 -0.00336 0.00011 -0.00196 0.01679 12 -0.00013 0.00112 -0.00054 -0.00016 -0.00029 0.00112 13 0.00134 -0.01332 0.00041 0.00042 -0.00330 0.02084 14 -0.00066 -0.00615 -0.00095 -0.00049 0.00744 -0.03393 15 0.00133 -0.00161 0.00035 -0.00005 -0.00051 0.00315 16 -0.00075 0.04721 0.00808 0.00048 0.00511 -0.02725 17 0.00107 -0.06432 -0.00838 -0.00164 -0.00207 0.00602 18 -0.00079 0.00598 0.00090 0.00018 0.00065 -0.00333 19 0.00398 -0.20335 -0.02766 -0.00606 -0.00500 0.01966 20 -0.00137 0.06142 0.00742 0.00100 0.00166 -0.00692 21 0.00084 -0.02417 -0.00296 -0.00038 -0.00054 0.00215 22 0.00190 -0.11963 -0.01202 -0.00207 0.00288 -0.02216 23 0.00798 -0.37967 -0.04818 -0.01118 -0.00855 -0.01529 24 0.00161 -0.01230 -0.00110 -0.00049 0.00073 -0.00381 25 -0.00008 0.00198 0.00244 -0.00059 0.00237 -0.01633 26 0.00913 -0.40860 -0.05122 -0.01017 -0.02138 0.08392 27 0.00329 0.00086 0.00098 -0.00067 -0.00000 -0.00154 28 -0.00374 0.20519 0.02183 0.00641 -0.00887 0.06285 29 0.00017 0.00229 -0.00039 -0.00155 0.00274 -0.02496 30 -0.00280 0.02532 0.00228 0.00089 -0.00105 0.00745 31 -0.00417 -0.01633 -0.02105 0.00250 -0.02078 0.07686 32 0.00094 0.00492 0.01103 -0.00136 0.01235 -0.04607 33 -0.00192 -0.00183 -0.00225 0.00029 -0.00243 0.00899 34 -0.00032 0.00335 0.00787 -0.00407 0.01477 -0.06899 35 0.00224 0.01896 -0.00382 0.00605 -0.01468 0.08772 36 0.01148 0.00051 0.00069 -0.00009 0.00167 -0.00756 37 0.00360 0.01804 0.01827 0.00315 0.01727 -0.06236 38 -0.00123 -0.00303 0.00313 0.00118 0.00396 -0.01297 39 -0.00151 0.00215 0.00200 0.00037 0.00211 -0.00769 40 -0.00461 -0.01721 -0.02725 0.00784 -0.03572 0.15842 41 0.00141 0.00668 0.03475 -0.02661 0.07443 -0.39961 42 0.00061 -0.00357 -0.00381 0.00282 -0.00435 0.02470 43 0.00512 0.00230 0.00303 -0.01202 0.00035 -0.00305 44 -0.00152 0.02093 -0.01310 0.00482 -0.02789 0.11902 45 -0.02275 -0.00055 0.00205 -0.00359 0.00135 -0.00714 46 0.00434 0.00888 -0.10655 -0.01160 0.01192 -0.00972 47 -0.00281 -0.00271 0.02691 -0.01161 -0.02218 -0.00440 48 -0.01980 0.00201 -0.02824 -0.00415 0.00426 -0.00191 49 -0.00128 -0.02504 0.11161 0.03533 0.02494 -0.01914 50 0.00116 -0.00802 0.00081 -0.00279 0.00579 -0.01991 51 0.02410 -0.00610 0.02570 0.02547 0.00630 -0.00475 52 -0.00333 0.00037 0.00243 -0.01329 0.01004 -0.01153 53 -0.00001 0.00157 -0.00901 -0.00103 0.05710 0.01291 54 0.00289 0.00042 0.00836 -0.04794 -0.00057 -0.00252 55 0.02316 0.02285 -0.11538 -0.00240 -0.02570 0.02616 56 -0.00506 -0.01219 0.03062 -0.00035 0.01845 -0.05880 57 -0.08815 0.00482 -0.03508 0.02021 -0.00687 0.00871 58 -0.02524 -0.00983 0.10252 0.03225 -0.02324 0.03880 59 0.00688 -0.00107 -0.00264 0.01276 -0.01930 0.00422 60 0.11086 -0.00053 0.02886 0.00040 -0.00557 0.01129 61 0.16863 -0.00834 0.18834 0.01489 -0.01385 0.08088 62 -0.00187 0.00460 -0.19724 0.02989 -0.04951 -0.07803 63 -0.63539 -0.01496 0.05016 0.04622 -0.00094 0.01692 64 -0.03407 0.01503 -0.20736 -0.06544 0.01586 -0.13890 65 -0.00866 0.00970 -0.12648 -0.08780 -0.02270 -0.18390 66 0.08842 0.00737 -0.06863 -0.00851 0.00118 -0.03301 67 0.03594 -0.02981 0.17876 0.07661 0.05478 -0.01586 68 -0.00608 0.00399 -0.18189 -0.04521 -0.06155 -0.03004 69 -0.10631 -0.01335 0.09594 -0.05137 0.02300 -0.00494 70 -0.13037 0.02967 -0.22966 0.01131 -0.05059 -0.06630 71 0.01636 0.00082 -0.12124 -0.03163 -0.01241 -0.19325 72 0.48525 0.01980 -0.05715 -0.10111 -0.01958 -0.00884 73 -0.02023 0.00023 0.02619 -0.14181 0.00260 0.00020 74 0.00251 -0.00038 0.00885 0.02060 0.04150 0.01859 75 0.00652 -0.00026 -0.01323 0.07366 0.00033 0.00261 76 0.00193 0.00014 0.00331 -0.00875 -0.00573 0.01117 77 -0.00702 0.00007 0.02489 -0.07915 -0.02241 0.02204 78 0.00020 0.00011 -0.00253 0.00180 0.00148 -0.00478 79 0.00144 0.00008 -0.00867 0.02840 0.03376 0.00007 80 0.00581 0.00021 -0.02434 0.05897 0.02397 -0.01319 81 -0.00179 0.00016 0.00393 -0.01227 -0.01679 -0.00082 82 0.00070 -0.00009 -0.00166 0.01431 -0.02576 -0.01126 83 -0.00499 0.00049 -0.00308 -0.07182 0.02663 0.01014 84 -0.00016 -0.00014 0.00035 -0.01168 0.01516 0.00649 85 0.00375 -0.00015 -0.00148 0.00993 -0.00076 0.00348 86 0.00487 -0.00027 -0.00182 0.08566 -0.01566 -0.01139 87 -0.00093 -0.00009 0.00214 0.00113 -0.00040 -0.00184 88 -0.00762 0.00041 -0.02409 -0.12891 0.40143 0.10211 89 0.02029 -0.00110 -0.00817 0.24934 -0.40186 -0.13394 90 0.01091 -0.00217 0.01435 0.07834 -0.22665 -0.06004 91 -0.01708 0.00030 0.07830 -0.15577 -0.49495 -0.08302 92 -0.01716 -0.00001 0.05485 -0.19938 -0.30757 -0.04063 93 0.00543 0.00206 -0.04019 0.06869 0.23952 0.04078 94 0.00603 -0.00016 -0.01113 0.04244 0.01891 0.00184 95 0.00055 0.00007 -0.00157 0.01075 -0.00603 -0.00511 96 -0.00360 0.00013 0.00562 -0.02166 -0.01017 -0.00106 97 0.00407 -0.00002 -0.00351 0.04045 -0.01854 -0.00174 98 -0.00192 0.00013 0.00273 -0.02119 -0.00281 0.00173 99 -0.00216 -0.00003 0.00208 -0.02249 0.00967 0.00101 61 62 63 64 65 66 P.Frequency 1129.81 1139.56 1153.90 1173.26 1209.05 1228.40 1 0.00847 0.04650 0.00070 0.05148 -0.00083 -0.00248 2 -0.00023 -0.03126 0.00465 -0.02054 -0.00105 0.00181 3 0.00099 0.00556 0.00007 0.00605 -0.00009 -0.00029 4 0.00642 0.04232 -0.00612 -0.06238 0.00050 0.00113 5 0.00054 0.01938 -0.00159 -0.00620 0.00342 0.00873 6 0.00076 0.00491 -0.00071 -0.00726 0.00005 0.00009 7 -0.01520 -0.08713 0.00247 0.00160 -0.00104 -0.00480 8 -0.00169 -0.02949 0.00616 0.01578 -0.00001 -0.00193 9 -0.00177 -0.01011 0.00025 0.00006 -0.00019 -0.00062 10 0.00739 0.03004 -0.00147 -0.02513 -0.00203 -0.00616 11 -0.00096 -0.01471 -0.00467 -0.02980 -0.00934 -0.02025 12 0.00086 0.00372 0.00004 -0.00242 -0.00016 -0.00012 13 0.00853 0.03709 -0.00041 0.01451 -0.00503 -0.00254 14 -0.01075 -0.00533 -0.01136 -0.03590 -0.00021 -0.00163 15 0.00133 0.00445 0.00025 0.00202 -0.00048 -0.00049 16 -0.01202 -0.07170 0.00577 0.00864 0.00246 0.00418 17 0.00673 0.05095 -0.00349 0.00342 0.00296 -0.00014 18 -0.00155 -0.00862 0.00058 0.00092 0.00027 0.00048 19 0.03684 0.34136 -0.05434 -0.54035 0.04121 0.04260 20 0.01249 0.13500 -0.01966 -0.18558 0.01913 0.02516 21 0.00416 0.03912 -0.00641 -0.06165 0.00485 0.00500 22 -0.01950 -0.14077 0.01307 0.05939 -0.00330 -0.00060 23 -0.02338 -0.32889 0.07235 0.38693 -0.01034 0.03284 24 -0.00182 -0.01438 0.00120 0.00516 -0.00027 0.00004 25 -0.00302 -0.02492 0.00805 0.05363 0.00166 0.00421 26 0.07134 0.40186 0.00686 0.29839 -0.00284 -0.00237 27 -0.00006 -0.00489 0.00144 0.00532 0.00034 0.00053 28 0.05161 0.34712 -0.00493 0.40718 -0.02070 -0.01868 29 -0.03362 -0.26562 0.00959 -0.29342 0.01438 0.01475 30 0.00626 0.04188 -0.00079 0.04848 -0.00254 -0.00231 31 0.00950 -0.03331 0.01451 0.00966 -0.00086 0.00797 32 -0.01102 -0.01510 -0.00682 0.01614 0.00684 -0.00814 33 0.00125 -0.00363 0.00184 0.00057 -0.00005 0.00094 34 -0.00701 0.00093 0.00036 0.00391 0.00742 0.00574 35 0.00939 -0.01173 0.00189 -0.00883 -0.02499 -0.00447 36 -0.00207 -0.00042 -0.00154 0.00065 0.00118 0.00030 37 -0.02006 0.00602 -0.02377 0.00052 0.00081 -0.00578 38 0.00010 0.03811 -0.00609 0.02925 0.00443 -0.00383 39 -0.00244 0.00052 -0.00279 -0.00021 0.00001 -0.00057 40 0.01522 -0.05707 0.01293 -0.01140 -0.01732 -0.01633 41 -0.03116 0.08331 0.01058 0.11205 0.07720 0.11095 42 -0.00031 -0.00830 -0.00304 0.00359 0.00218 -0.00654 43 0.02434 0.00321 0.03607 -0.00189 -0.00314 0.00448 44 0.02521 -0.02235 0.03232 0.00491 0.00489 0.02066 45 0.00654 0.00243 0.00796 -0.00047 -0.00058 0.00088 46 -0.01434 -0.00132 -0.01765 -0.00026 -0.03933 -0.00924 47 0.03465 -0.00188 0.05439 -0.00660 -0.01910 0.06711 48 -0.00623 -0.00049 -0.00789 0.00047 -0.00951 -0.00559 49 -0.03217 0.00546 -0.03584 0.00072 -0.01363 -0.00066 50 -0.02557 0.00337 -0.05890 0.00410 0.02971 -0.05362 51 -0.01376 0.00257 -0.00296 -0.00033 -0.00668 0.00241 52 0.02841 0.00133 0.02047 -0.00155 -0.01206 -0.01823 53 -0.00253 0.00003 -0.00215 -0.00274 -0.08883 -0.13202 54 0.02578 -0.00333 -0.00636 -0.00000 0.00054 0.00066 55 -0.00877 -0.00512 0.00310 0.00216 0.02490 -0.01174 56 0.01670 0.00990 0.05126 -0.00618 0.01697 -0.04362 57 -0.01006 -0.00043 0.00217 0.00077 0.00701 -0.00184 58 -0.01423 -0.00749 -0.02154 0.00186 0.03619 0.02366 59 -0.02789 -0.00074 -0.04670 0.00536 -0.01052 0.04952 60 -0.00163 -0.00223 -0.00211 0.00018 0.01100 0.00387 61 0.06752 -0.01782 0.13460 -0.00771 0.14240 -0.08897 62 -0.22151 0.01987 -0.42181 0.02918 -0.25546 0.32850 63 0.01594 -0.00253 0.04133 -0.00228 0.04087 -0.03049 64 0.04241 0.02119 0.10510 -0.01375 -0.20841 0.14489 65 0.12591 0.02988 0.24697 -0.02832 -0.26823 0.30212 66 0.01280 0.00639 0.03374 -0.00644 -0.05831 0.03804 67 -0.00470 0.01463 0.09769 -0.01505 -0.20437 0.03161 68 -0.12393 -0.01401 -0.38067 0.04170 0.48514 -0.14688 69 0.03484 -0.00096 0.01733 -0.00381 -0.07034 0.01144 70 0.03713 0.01778 0.22204 -0.01224 0.26133 -0.03723 71 0.10167 0.04005 0.35531 -0.02706 0.34131 -0.08873 72 0.04532 -0.00349 0.03425 -0.00193 0.05997 -0.00695 73 0.11800 -0.02163 -0.07449 0.00274 0.00359 0.00217 74 -0.01390 0.00097 0.00978 0.00070 0.02430 0.01965 75 -0.06034 0.01030 0.03256 -0.00101 -0.00049 -0.00010 76 -0.06363 0.00890 0.02745 0.00029 0.01988 0.03439 77 -0.08666 0.01042 0.03192 0.00183 0.05409 0.09186 78 0.02700 -0.00397 -0.01299 -0.00003 -0.00519 -0.01355 79 0.03884 -0.00569 -0.01410 0.00069 0.00508 0.00780 80 0.05414 -0.00671 -0.02086 -0.00070 -0.02669 -0.04066 81 -0.01695 0.00261 0.00625 -0.00040 -0.00435 -0.00621 82 0.02426 -0.00295 -0.00930 -0.00040 -0.01113 -0.01722 83 -0.06307 0.00959 0.02328 -0.00179 -0.02475 -0.03755 84 -0.01561 0.00194 0.00558 0.00013 0.00487 0.00715 85 -0.04227 0.00671 0.01894 -0.00098 -0.00696 -0.01184 86 0.10250 -0.01569 -0.03670 0.00381 0.05698 0.09660 87 0.02541 -0.00411 -0.01218 0.00087 0.00441 0.01125 88 -0.05695 0.00276 0.01484 0.00389 0.05580 0.08066 89 0.17066 -0.01710 -0.05651 -0.00443 -0.08920 -0.13032 90 0.03712 -0.00208 -0.01057 -0.00197 -0.03394 -0.04788 91 -0.10548 0.01777 0.02604 -0.00571 -0.07400 -0.10671 92 -0.16091 0.02507 0.04911 -0.00563 -0.07252 -0.10542 93 0.04787 -0.00787 -0.00861 0.00230 0.03541 0.04962 94 -0.02376 0.00443 0.01469 -0.00074 -0.00272 -0.00618 95 0.01911 -0.00245 -0.00656 -0.00026 -0.00935 -0.01370 96 0.01332 -0.00245 -0.00800 0.00037 0.00072 0.00249 97 -0.02689 0.00470 0.01572 -0.00034 0.00031 0.00278 98 -0.01318 0.00178 0.00277 -0.00042 -0.00946 -0.01480 99 0.01352 -0.00240 -0.00826 0.00014 -0.00044 -0.00215 67 68 69 70 71 72 P.Frequency 1250.73 1253.87 1298.97 1316.37 1333.00 1340.48 1 -0.00535 0.00195 -0.00428 -0.02427 0.01516 0.06936 2 0.00946 0.02991 0.06704 0.01409 -0.00334 -0.01962 3 -0.00062 0.00015 -0.00086 -0.00287 0.00177 0.00811 4 -0.00135 -0.01200 0.04581 0.01020 -0.00491 -0.02587 5 0.04232 -0.02363 0.02921 0.03400 -0.01170 -0.03671 6 -0.00037 -0.00135 0.00523 0.00103 -0.00052 -0.00286 7 -0.02287 -0.05393 -0.00805 -0.01178 0.00268 0.01169 8 -0.01416 0.03856 -0.03521 -0.05067 0.02391 0.09193 9 -0.00297 -0.00631 -0.00089 -0.00136 0.00025 0.00104 10 -0.03069 0.11723 -0.09348 -0.04672 0.01728 0.05457 11 -0.10772 -0.00314 -0.00886 -0.05320 0.01408 0.03125 12 -0.00159 0.01369 -0.01111 -0.00485 0.00190 0.00639 13 -0.01311 0.11000 0.05478 0.04589 -0.01531 -0.06377 14 -0.02417 -0.06195 -0.14057 -0.00367 -0.01608 -0.08138 15 -0.00172 0.01341 0.00775 0.00555 -0.00164 -0.00679 16 0.02014 -0.06009 0.00619 0.00157 -0.00207 -0.00595 17 0.00131 -0.01490 -0.08499 -0.00731 -0.00180 -0.00174 18 0.00230 -0.00702 0.00109 0.00014 -0.00025 -0.00081 19 0.22271 0.04563 -0.02930 0.11556 -0.04193 -0.13111 20 0.13168 -0.00043 0.00418 0.07642 -0.02626 -0.07779 21 0.02600 0.00521 -0.00344 0.01338 -0.00483 -0.01491 22 -0.00113 -0.00831 -0.01768 0.02110 -0.01170 -0.04263 23 0.16665 0.34505 -0.08142 0.17614 -0.07062 -0.25672 24 0.00030 -0.00251 -0.00181 0.00202 -0.00119 -0.00413 25 0.02337 -0.11114 0.06333 -0.01124 0.00678 0.02856 26 0.00720 -0.35208 0.25845 -0.09943 0.05751 0.22688 27 0.00267 -0.01082 0.00660 -0.00040 0.00059 0.00285 28 -0.08769 -0.04029 -0.17556 0.04914 -0.05030 -0.23556 29 0.07614 0.06217 0.20636 -0.04122 0.04739 0.21782 30 -0.01087 -0.00541 -0.02126 0.00592 -0.00613 -0.02834 31 0.03959 -0.04960 0.02023 0.03378 -0.01208 -0.02436 32 -0.00298 -0.06602 0.06203 0.01381 -0.00585 -0.03480 33 0.00444 -0.00520 0.00139 0.00317 -0.00131 -0.00289 34 0.03201 -0.02353 0.02528 -0.05768 0.01696 0.00669 35 -0.05244 0.00261 0.01065 0.03570 -0.01706 -0.04360 36 0.00368 -0.00395 0.00320 -0.00534 0.00189 0.00201 37 -0.02768 -0.00049 -0.03429 0.03135 -0.00538 0.02440 38 0.00645 0.09222 0.08054 0.03328 0.00538 0.05261 39 -0.00300 -0.00056 -0.00502 0.00299 -0.00072 0.00219 40 -0.07963 -0.08103 0.06140 0.04292 -0.01898 -0.05442 41 0.55221 0.05558 -0.11728 -0.01295 0.01813 0.08178 42 -0.00251 -0.00944 0.01182 0.00616 -0.00148 -0.00657 43 0.00936 0.02257 0.03438 -0.13992 0.01306 -0.06943 44 0.11359 -0.01555 -0.04182 -0.03098 0.01327 0.03544 45 -0.00025 0.00771 0.01054 -0.03663 0.00358 -0.01810 46 0.00594 -0.01285 -0.01682 0.04870 0.00723 0.03357 47 -0.00892 -0.00929 -0.01539 0.02923 0.01288 0.03364 48 0.00286 -0.00334 -0.00415 0.01201 0.00180 0.00780 49 -0.02148 -0.00269 -0.00211 0.05340 0.00086 0.02041 50 -0.01539 0.01241 0.02045 -0.04587 -0.00556 -0.04484 51 -0.00589 -0.00093 -0.00112 0.01496 0.00023 0.00604 52 0.00730 0.01203 0.01861 -0.08605 -0.02872 -0.05815 53 0.03278 -0.00227 -0.00493 0.01029 0.00453 0.00754 54 0.00006 0.00182 0.00334 -0.01609 -0.00899 -0.01050 55 0.02199 -0.01011 -0.02112 0.04233 0.00768 0.03969 56 -0.02955 -0.00313 -0.00193 0.05678 -0.00044 0.02910 57 0.00693 -0.00222 -0.00498 0.00745 0.00201 0.00825 58 -0.00878 -0.01001 -0.01101 0.04599 0.00107 0.01791 59 0.02219 0.00536 0.00168 -0.06500 -0.00889 -0.02786 60 -0.00293 -0.00287 -0.00305 0.01459 0.00059 0.00573 61 0.04515 -0.02498 -0.05176 0.05178 -0.03291 0.02604 62 -0.09758 0.03932 0.09484 -0.07939 0.07332 -0.04437 63 0.01110 -0.00651 -0.01399 0.01634 -0.01048 0.00765 64 -0.08568 -0.01312 -0.00129 0.13433 -0.06786 0.01140 65 -0.14647 -0.01006 0.00835 0.14870 -0.09773 -0.00103 66 -0.03282 -0.00233 0.00197 0.03287 -0.01717 0.00378 67 -0.01059 0.00092 0.00696 -0.00737 0.03312 -0.00579 68 -0.04640 0.00358 -0.00077 0.11057 -0.08529 0.01879 69 0.00111 -0.00029 0.00142 -0.00055 0.01252 0.00092 70 -0.08455 0.01113 0.02689 -0.00468 0.04496 -0.03811 71 -0.18082 0.02719 0.06674 -0.00747 0.05102 -0.08038 72 -0.01380 0.00029 0.00117 0.00637 0.01083 -0.00107 73 -0.00199 -0.00300 -0.00303 0.01665 0.00036 0.01064 74 -0.00160 0.00054 0.00463 0.00339 -0.00084 -0.00308 75 0.00064 0.00142 0.00154 -0.00649 0.00162 -0.00473 76 -0.00617 0.00026 -0.00089 -0.00513 -0.01411 0.00358 77 -0.01781 -0.00011 -0.00221 -0.00709 -0.02397 0.00720 78 0.00235 -0.00014 0.00036 0.00257 0.00592 -0.00147 79 -0.00159 -0.00002 0.00023 -0.00348 -0.02829 0.00672 80 0.00760 -0.00076 -0.00206 0.01853 0.12059 -0.02613 81 0.00124 0.00001 -0.00018 0.00243 0.02076 -0.00496 82 0.00315 0.00014 0.00097 -0.00665 -0.05526 0.01245 83 0.00719 0.00076 0.00227 -0.01514 -0.11000 0.02360 84 -0.00130 0.00000 -0.00031 0.00249 0.02323 -0.00546 85 0.00200 0.00041 0.00122 -0.00080 -0.00827 0.00100 86 -0.01907 -0.00019 -0.00265 -0.00277 0.02694 -0.00564 87 -0.00157 -0.00023 -0.00090 0.00009 0.00564 -0.00074 88 -0.01339 -0.00199 -0.00719 0.04593 0.33612 -0.07264 89 0.02204 0.00155 0.00671 -0.03859 -0.30176 0.06563 90 0.00754 0.00122 0.00442 -0.02610 -0.19066 0.04074 91 0.01799 -0.00221 -0.00599 0.05917 0.39640 -0.08696 92 0.01832 -0.00087 -0.00256 0.03203 0.21127 -0.04697 93 -0.00773 0.00107 0.00278 -0.03007 -0.19624 0.04257 94 0.00121 0.00063 0.00093 -0.00032 0.01620 -0.00623 95 0.00289 -0.00016 0.00008 0.00034 -0.00748 0.00230 96 -0.00049 -0.00037 -0.00051 0.00030 -0.00875 0.00348 97 0.00060 0.00052 -0.00005 -0.00174 0.01760 -0.00611 98 0.00339 -0.00002 0.00013 0.00113 0.00337 -0.00086 99 -0.00028 -0.00030 0.00002 0.00122 -0.00909 0.00327 73 74 75 76 77 78 P.Frequency 1345.67 1386.38 1392.32 1421.48 1458.42 1476.67 1 0.01408 0.06685 -0.00657 -0.03329 0.02625 0.03394 2 -0.00667 -0.04376 0.00285 0.00874 -0.00366 0.03518 3 0.00166 0.00794 -0.00076 -0.00388 0.00306 0.00378 4 -0.00456 -0.08051 0.01159 0.09610 0.00554 -0.03907 5 -0.00295 0.00019 -0.00100 0.03068 0.03052 0.02121 6 -0.00052 -0.00936 0.00134 0.01099 0.00050 -0.00459 7 0.00469 0.01969 -0.00308 -0.02542 -0.02159 -0.02372 8 0.01316 0.02189 0.00137 -0.01582 -0.03361 -0.07563 9 0.00050 0.00224 -0.00034 -0.00297 -0.00235 -0.00241 10 0.00052 0.00212 0.00427 -0.01607 0.03672 0.09941 11 0.00188 -0.08120 0.01337 0.04970 -0.00803 0.01917 12 0.00021 0.00077 0.00057 -0.00107 0.00472 0.01116 13 -0.01514 -0.07489 0.00305 0.01241 -0.04271 -0.06791 14 -0.01767 -0.04943 0.01010 0.05311 0.03240 0.03996 15 -0.00178 -0.00839 0.00014 0.00074 -0.00525 -0.00840 16 0.00133 0.01598 -0.00174 -0.01132 -0.00664 -0.00258 17 0.00243 0.06220 -0.00797 -0.06435 -0.04671 -0.09518 18 0.00012 0.00149 -0.00016 -0.00099 -0.00056 0.00020 19 -0.01942 0.18784 -0.04042 -0.28007 -0.02680 0.14832 20 -0.00880 0.10415 -0.02107 -0.11234 0.02320 0.10046 21 -0.00222 0.02153 -0.00467 -0.03184 -0.00321 0.01670 22 -0.00518 0.02450 -0.00616 -0.04266 0.00180 0.04266 23 -0.04902 0.06231 -0.01791 -0.10429 0.13055 0.33073 24 -0.00055 0.00246 -0.00061 -0.00399 -0.00013 0.00338 25 0.00762 0.01066 0.00065 0.01309 0.02629 0.05736 26 0.04319 0.01582 0.01043 0.12151 0.18934 0.31015 27 0.00079 0.00162 -0.00009 0.00063 0.00203 0.00478 28 -0.05180 -0.09567 0.00426 -0.08186 -0.10999 -0.05258 29 0.04495 0.08541 -0.00598 0.04418 0.10539 0.11254 30 -0.00620 -0.01142 0.00054 -0.00971 -0.01322 -0.00663 31 0.00901 0.04354 -0.00436 0.03303 0.01623 -0.03755 32 -0.01502 0.01491 -0.01225 -0.09609 -0.03938 0.00132 33 0.00098 0.00441 -0.00032 0.00446 0.00238 -0.00375 34 -0.03024 -0.10749 0.00979 -0.08717 -0.03835 0.07787 35 0.01062 0.06389 -0.00642 0.02935 0.08822 0.03132 36 -0.00269 -0.01406 0.00114 -0.01182 -0.00811 0.01043 37 0.02598 0.06832 -0.00652 0.05405 0.01547 -0.02846 38 0.01624 0.01733 -0.00687 0.00049 -0.02529 -0.02662 39 0.00310 0.00812 -0.00064 0.00694 0.00231 -0.00315 40 0.00542 0.05196 -0.01390 -0.06669 -0.01921 -0.01355 41 0.00600 -0.00641 0.03181 0.36031 0.13643 -0.10917 42 -0.00339 0.01199 -0.00422 -0.00668 -0.00214 -0.00820 43 -0.03786 0.02734 0.00210 -0.01283 0.06577 -0.04218 44 -0.00884 -0.03748 0.02219 0.00014 -0.03303 -0.00844 45 -0.01039 0.00602 0.00013 -0.00423 0.01783 -0.00992 46 -0.03393 -0.01272 -0.01947 0.00211 -0.02020 -0.00199 47 -0.05445 -0.03790 0.01359 -0.04077 0.06220 -0.04203 48 -0.00804 -0.00195 -0.00678 0.00237 -0.00705 0.00061 49 -0.00810 -0.00207 0.00614 0.00402 -0.00641 0.01821 50 0.01388 0.05886 -0.03453 0.05372 -0.07913 0.03333 51 -0.00119 -0.00210 0.00178 -0.00038 0.00088 0.00402 52 0.11689 0.00028 -0.00313 -0.02657 0.06594 -0.04093 53 -0.01650 -0.00470 -0.08742 0.01039 0.01131 0.00445 54 0.02396 -0.00072 0.00237 -0.00702 0.01554 -0.00993 55 -0.01345 -0.03722 -0.01241 -0.01209 -0.01373 0.00548 56 -0.00729 -0.04400 -0.02028 -0.04954 0.08315 -0.03498 57 -0.00246 -0.00737 -0.00135 -0.00097 -0.00719 0.00274 58 -0.01915 0.01300 0.01802 0.01519 -0.01542 0.01269 59 0.06371 0.00692 0.00467 0.02718 -0.09396 0.03889 60 -0.00658 0.00345 0.00533 0.00315 -0.00095 0.00173 61 0.15657 -0.02976 -0.01143 0.03841 -0.13992 0.06657 62 -0.35502 0.11308 0.08468 -0.01889 0.18172 -0.07933 63 0.04769 -0.01189 -0.00645 0.01009 -0.04105 0.02169 64 0.25396 0.02679 0.03498 0.03723 -0.11743 0.08668 65 0.36898 0.01929 0.10131 0.00113 -0.06891 0.08063 66 0.06479 0.00602 0.00877 0.00460 -0.03568 0.02421 67 -0.12167 0.07321 -0.05398 0.08293 -0.14056 0.05771 68 0.29345 -0.11870 0.09816 -0.12859 0.23243 -0.04979 69 -0.04672 0.02381 -0.00974 0.02675 -0.04501 0.01705 70 -0.20199 0.14690 0.03550 0.12319 -0.13425 0.07578 71 -0.27105 0.21124 0.03872 0.13431 -0.06777 0.05586 72 -0.04606 0.02614 0.00002 0.02650 -0.03308 0.01812 73 -0.03247 0.01098 0.02004 0.01255 -0.02447 0.01215 74 -0.00212 0.01857 0.18825 -0.01009 -0.00804 -0.00095 75 0.00947 -0.00092 -0.00151 -0.00189 0.00342 -0.00182 76 -0.00060 -0.00587 -0.05062 0.00261 -0.00026 0.00102 77 0.00111 -0.01415 -0.09544 0.00184 0.00368 -0.00099 78 0.00097 0.00212 0.02411 -0.00147 0.00035 -0.00054 79 -0.00708 -0.00025 -0.00379 0.00065 -0.00094 0.00044 80 0.02363 0.00255 0.01228 -0.00054 0.00098 -0.00032 81 0.00507 0.00032 0.00207 -0.00034 0.00058 -0.00032 82 -0.01352 0.00103 0.00595 0.00051 -0.00073 0.00042 83 -0.02334 0.00129 0.00996 0.00003 0.00018 0.00009 84 0.00591 -0.00038 -0.00206 -0.00027 0.00043 -0.00023 85 -0.00275 0.00352 0.02629 -0.00007 -0.00352 0.00153 86 0.01051 -0.01171 -0.10445 0.00467 0.00065 0.00035 87 0.00300 -0.00292 -0.02177 0.00005 0.00214 -0.00086 88 0.07422 -0.00386 -0.03078 -0.00140 0.00448 -0.00185 89 -0.06997 0.00696 0.04511 0.00139 -0.00439 0.00201 90 -0.04020 0.00208 0.01799 -0.00030 -0.00041 0.00016 91 0.08260 0.00556 0.04424 -0.00430 0.00366 -0.00231 92 0.04422 0.00505 0.03832 -0.00315 0.00304 -0.00158 93 -0.03895 -0.00362 -0.02044 0.00130 -0.00059 0.00024 94 0.01082 -0.00068 0.01536 -0.00409 0.00543 -0.00313 95 -0.00506 0.00242 0.01174 0.00079 -0.00215 0.00104 96 -0.00629 0.00055 -0.00800 0.00234 -0.00322 0.00179 97 0.01228 -0.00351 -0.01083 -0.00322 0.00702 -0.00348 98 0.00048 0.00165 0.01518 -0.00080 0.00018 -0.00024 99 -0.00691 0.00214 0.00703 0.00183 -0.00395 0.00197 79 80 81 82 83 84 P.Frequency 1519.12 1533.25 1574.37 1612.64 1621.49 1651.19 1 -0.06082 0.04630 0.01011 -0.00335 0.09629 -0.01346 2 0.09618 -0.06083 -0.02197 0.01996 -0.02028 0.01807 3 -0.00750 0.00563 0.00126 -0.00047 0.01125 -0.00165 4 -0.04075 0.02959 0.02120 -0.01514 -0.12440 0.00309 5 -0.04898 0.05960 0.03276 -0.02075 -0.03023 -0.01099 6 -0.00451 0.00319 0.00234 -0.00167 -0.01432 0.00041 7 0.03807 -0.03205 -0.01654 0.00660 0.07111 -0.00331 8 -0.04010 -0.05282 -0.05568 0.03947 -0.00838 0.03231 9 0.00461 -0.00352 -0.00173 0.00058 0.00829 -0.00050 10 -0.00100 0.01507 0.01678 0.00202 -0.09911 0.00964 11 0.10262 -0.02001 0.02775 -0.02826 0.07176 -0.04069 12 -0.00043 0.00137 0.00151 0.00034 -0.01161 0.00119 13 -0.06415 0.01761 -0.00668 0.01608 0.12085 -0.00065 14 -0.04503 0.04945 0.01981 0.01668 0.06796 0.01173 15 -0.00723 0.00189 -0.00091 0.00161 0.01367 -0.00006 16 0.05544 -0.03526 -0.00763 -0.00521 -0.06912 0.00324 17 -0.04361 0.00382 0.00466 -0.03008 -0.04714 -0.02308 18 0.00662 -0.00407 -0.00088 -0.00045 -0.00775 0.00049 19 0.26807 -0.13565 -0.04581 0.02759 0.17227 0.00141 20 0.06215 0.00464 0.01101 -0.00601 0.08319 -0.01274 21 0.03067 -0.01561 -0.00527 0.00329 0.01963 0.00017 22 0.06740 -0.01016 0.00880 -0.00841 0.07945 -0.01648 23 0.06871 0.11825 0.10261 -0.05224 -0.01271 -0.03834 24 0.00772 -0.00181 0.00044 -0.00081 0.00935 -0.00184 25 0.07972 -0.03682 -0.00959 0.00457 -0.05690 0.01120 26 0.04442 0.05079 0.01444 0.03390 0.09022 0.02432 27 0.00944 -0.00467 -0.00107 0.00013 -0.00719 0.00115 28 0.26113 -0.19551 -0.06388 0.02684 -0.07313 0.02525 29 -0.14257 0.12319 0.03416 -0.00201 0.11616 -0.01105 30 0.03082 -0.02311 -0.00747 0.00308 -0.00899 0.00299 31 0.00622 -0.00747 -0.01384 -0.00317 0.01135 0.00094 32 -0.02299 0.05044 0.03847 -0.00787 -0.03241 0.01089 33 0.00073 -0.00124 -0.00182 -0.00042 0.00134 -0.00009 34 -0.07663 -0.05964 -0.04848 0.03664 -0.01354 -0.01070 35 -0.06326 -0.07751 -0.13628 0.02753 -0.01960 0.01344 36 -0.00945 -0.00636 -0.00396 0.00578 -0.00183 -0.00142 37 0.06567 0.04007 0.03966 -0.01861 -0.00520 0.00734 38 0.04042 0.01721 0.02604 -0.00504 -0.01312 0.00446 39 0.00749 0.00455 0.00423 -0.00220 -0.00041 0.00096 40 -0.00867 0.04506 0.03284 -0.01457 -0.02026 0.00863 41 0.02895 -0.19795 -0.18981 0.04187 0.10034 -0.02028 42 0.00146 0.00914 0.00275 0.00069 -0.00136 0.00258 43 0.01488 0.00460 -0.01488 -0.12844 0.00892 -0.00454 44 -0.00020 -0.03651 0.10503 -0.00603 0.00592 -0.08422 45 0.00342 0.00162 -0.00743 -0.03341 0.00212 0.00122 46 0.02375 0.05246 -0.01328 0.08835 -0.00349 0.03954 47 0.03567 0.05286 -0.00589 0.03568 0.00568 0.11089 48 0.00534 0.01243 -0.00373 0.02300 -0.00108 0.00745 49 -0.02605 -0.04839 0.00837 -0.08165 0.00636 0.01725 50 0.00359 0.03496 -0.04819 0.05436 -0.01483 -0.11521 51 -0.00737 -0.01462 0.00410 -0.02382 0.00225 0.00888 52 0.01518 0.00860 0.05255 0.12881 -0.00582 0.00264 53 -0.02854 -0.07186 0.06913 -0.02975 0.01055 0.07035 54 0.00462 0.00458 0.01024 0.03247 -0.00180 -0.00186 55 0.01324 0.04048 -0.07123 -0.07316 -0.00075 -0.03720 56 0.01724 0.03059 -0.05624 -0.01267 -0.01030 -0.10909 57 0.00303 0.00987 -0.01661 -0.01869 0.00018 -0.00592 58 -0.01778 -0.03774 0.04889 0.06645 -0.00362 -0.01830 59 0.00734 0.04330 -0.04153 -0.04607 0.00979 0.12178 60 -0.00457 -0.01109 0.01450 0.01895 -0.00133 -0.00962 61 0.00197 0.04823 -0.04396 0.01344 0.00394 0.09001 62 -0.04541 -0.17351 0.19662 0.09103 -0.00790 -0.13001 63 -0.00070 0.01500 -0.01890 0.00179 0.00136 0.02961 64 -0.07987 -0.12422 0.06312 -0.04279 -0.00543 -0.10884 65 -0.11655 -0.20890 0.11645 -0.16570 0.00288 -0.10597 66 -0.01998 -0.02804 0.01772 -0.01058 -0.00249 -0.02975 67 0.00304 0.04275 -0.06656 -0.00522 -0.00923 -0.08250 68 -0.07943 -0.20703 0.14065 -0.15180 0.02416 0.12391 69 0.00267 0.01646 -0.02302 -0.00019 -0.00294 -0.02588 70 -0.06032 -0.11114 0.09854 -0.00557 0.01275 0.11116 71 -0.08642 -0.18870 0.19140 0.09131 0.00804 0.09326 72 -0.01194 -0.02032 0.01559 -0.00869 0.00307 0.02438 73 -0.00312 -0.00018 -0.00858 -0.01559 0.00067 0.00061 74 0.00936 0.02439 -0.02121 0.00519 -0.00125 -0.00016 75 0.00054 0.00030 0.00131 0.00284 -0.00014 -0.00008 76 -0.00194 -0.00433 0.00269 -0.00602 0.00085 0.00456 77 0.00082 0.00041 -0.00004 0.00211 -0.00092 -0.00748 78 0.00118 0.00245 -0.00163 0.00278 -0.00048 -0.00309 79 0.00014 0.00071 -0.00146 0.00010 -0.00031 -0.02629 80 -0.00084 -0.00203 0.00202 -0.00033 0.00033 0.00789 81 -0.00014 -0.00052 0.00094 0.00005 0.00017 0.01410 82 -0.00059 -0.00133 0.00155 -0.00066 0.00039 0.02733 83 -0.00084 -0.00184 0.00143 -0.00037 0.00024 0.00122 84 0.00033 0.00071 -0.00072 0.00050 -0.00019 -0.01421 85 0.00072 0.00314 -0.00535 -0.00424 -0.00039 -0.00554 86 0.00004 -0.00072 0.00075 0.00012 -0.00064 -0.00606 87 -0.00056 -0.00196 0.00279 0.00171 0.00021 0.00297 88 0.00025 -0.00074 0.00193 0.00168 0.00001 -0.00219 89 -0.00106 -0.00080 -0.00144 -0.00164 -0.00003 -0.02739 90 -0.00015 -0.00014 -0.00011 0.00048 -0.00003 0.00004 91 0.00102 0.00145 -0.00006 0.00253 -0.00022 -0.00413 92 0.00002 -0.00028 0.00029 0.00149 -0.00014 -0.02714 93 0.00009 -0.00007 0.00041 0.00032 -0.00003 0.00060 94 0.00207 0.00314 -0.00039 0.00663 -0.00078 -0.00262 95 -0.00072 -0.00091 -0.00009 -0.00264 0.00043 0.00130 96 -0.00113 -0.00164 0.00015 -0.00355 0.00042 0.00144 97 0.00032 -0.00135 0.00441 0.00568 0.00014 0.00225 98 0.00001 0.00006 0.00023 0.00073 0.00012 0.00053 99 -0.00023 0.00063 -0.00228 -0.00293 -0.00007 -0.00118 85 86 87 88 89 90 P.Frequency 1651.81 1660.00 1773.03 1829.46 3171.31 3176.70 1 0.00192 0.03160 0.00003 -0.00028 -0.02443 -0.00015 2 -0.00259 -0.06742 -0.00012 0.00024 -0.03298 -0.00012 3 0.00023 0.00397 0.00001 -0.00004 -0.00268 -0.00002 4 -0.00045 0.01269 0.00007 0.00032 -0.01827 -0.00014 5 0.00153 0.04587 0.00010 0.00022 0.04835 0.00046 6 -0.00006 0.00131 0.00001 0.00004 -0.00231 -0.00002 7 0.00047 -0.00040 -0.00005 -0.00003 0.04356 0.00031 8 -0.00453 -0.11481 -0.00026 -0.00048 -0.00809 -0.00015 9 0.00007 0.00038 0.00001 -0.00001 0.00512 0.00004 10 -0.00134 -0.02955 0.00001 0.00014 -0.00016 -0.00006 11 0.00574 0.13051 0.00043 0.00058 0.00142 0.00040 12 -0.00016 -0.00372 -0.00001 0.00001 -0.00002 -0.00002 13 0.00003 -0.02457 -0.00005 -0.00002 -0.00032 -0.00003 14 -0.00174 -0.09875 -0.00031 0.00038 -0.00010 -0.00010 15 -0.00001 -0.00241 -0.00002 0.00002 -0.00004 -0.00001 16 -0.00042 0.00955 0.00000 -0.00009 0.01319 0.00073 17 0.00336 0.11726 0.00024 -0.00037 -0.00137 -0.00010 18 -0.00007 0.00048 0.00001 -0.00001 0.00153 0.00009 19 -0.00024 -0.03829 -0.00014 0.00003 0.21470 0.00193 20 0.00176 0.03015 0.00000 0.00015 -0.57552 -0.00516 21 -0.00004 -0.00451 -0.00006 0.00004 0.02714 0.00025 22 0.00232 0.04222 0.00018 0.00028 -0.51237 -0.00365 23 0.00539 0.12793 0.00034 0.00040 0.08476 0.00082 24 0.00025 0.00460 -0.00010 0.00003 -0.06015 -0.00043 25 -0.00157 -0.02753 0.00002 -0.00011 -0.15975 -0.00863 26 -0.00350 -0.13947 -0.00046 0.00020 0.02263 0.00122 27 -0.00016 -0.00218 -0.00009 0.00001 -0.01852 -0.00099 28 -0.00355 -0.07361 -0.00011 -0.00010 0.29350 0.00148 29 0.00153 0.00968 0.00001 0.00008 0.38649 0.00197 30 -0.00043 -0.00846 -0.00005 -0.00002 0.03215 0.00017 31 -0.00013 -0.00249 -0.00013 -0.00006 -0.00003 -0.00072 32 -0.00165 -0.04254 -0.00020 0.00001 0.00013 -0.00039 33 0.00002 -0.00010 0.00001 0.00001 0.00000 -0.00013 34 0.00171 0.05369 0.00056 0.00010 0.00037 0.00073 35 -0.00154 0.04264 0.00016 -0.00070 -0.00020 -0.00044 36 0.00022 0.00616 0.00000 0.00001 0.00004 0.00015 37 -0.00118 -0.02435 -0.00028 0.00002 -0.00013 -0.00006 38 -0.00073 -0.00447 0.00004 -0.00001 -0.00018 0.00018 39 -0.00014 -0.00280 0.00001 -0.00003 -0.00001 -0.00002 40 -0.00130 -0.04576 -0.00046 0.00013 0.00017 0.00423 41 0.00330 0.14374 0.00110 -0.00118 -0.00149 0.00308 42 -0.00041 -0.00542 -0.00034 -0.00008 0.00001 0.00034 43 0.00065 -0.03339 -0.00340 -0.00013 0.00001 -0.00197 44 0.01211 -0.03240 0.00029 0.00210 0.00005 -0.00187 45 -0.00017 -0.00705 -0.00118 -0.00007 0.00001 -0.00045 46 -0.00578 0.02658 0.00224 -0.00173 -0.00055 0.06373 47 -0.01647 0.03001 0.00343 -0.00327 0.00040 -0.04580 48 -0.00121 0.00640 0.00087 -0.00021 -0.00017 0.02019 49 -0.00278 -0.00944 -0.00413 -0.00140 0.00012 -0.01213 50 0.01767 -0.01394 -0.00198 0.00794 0.00002 -0.00329 51 -0.00136 -0.00202 -0.00016 -0.00041 0.00003 -0.00327 52 -0.00073 0.01825 0.01603 -0.00204 -0.00001 -0.00034 53 -0.01268 0.00874 -0.00252 -0.01787 0.00001 -0.00004 54 0.00030 0.00419 -0.00045 0.00027 -0.00000 -0.00010 55 0.00589 -0.01841 -0.00321 0.00294 0.00010 0.00059 56 0.01663 -0.02474 0.00342 0.00744 -0.00007 -0.00030 57 0.00091 -0.00407 -0.00011 0.00019 0.00003 0.00019 58 0.00261 0.00801 0.00143 0.00118 -0.00008 -0.00102 59 -0.01799 0.02187 -0.00392 -0.00394 -0.00005 0.00042 60 0.00153 0.00109 0.00084 0.00032 -0.00003 -0.00028 61 -0.01320 0.02792 -0.00175 -0.00307 0.00088 0.00810 62 0.01896 -0.02086 0.00324 0.00502 0.00043 0.00205 63 -0.00443 0.00973 -0.00101 -0.00124 0.00027 0.00204 64 0.01597 -0.03195 -0.00274 0.00423 0.00642 -0.73449 65 0.01542 -0.06238 -0.00362 0.00415 -0.00471 0.53810 66 0.00440 -0.00940 -0.00124 0.00142 0.00204 -0.23331 67 0.01281 -0.01585 -0.00736 0.00565 -0.00147 0.15016 68 -0.02036 -0.00244 0.01237 -0.00482 -0.00066 0.06408 69 0.00477 -0.00443 -0.01245 -0.00389 -0.00038 0.03828 70 -0.01736 0.02354 -0.01078 -0.00674 -0.00119 -0.00667 71 -0.01550 0.03410 -0.01118 -0.00290 0.00089 0.00484 72 -0.00436 0.00421 -0.01186 0.00414 -0.00033 -0.00199 73 0.00043 -0.00179 -0.01333 0.00239 -0.00001 0.00004 74 0.00446 0.00131 0.00207 0.01952 -0.00001 -0.00015 75 -0.00001 0.00032 0.00508 -0.00023 0.00000 0.00002 76 -0.00245 -0.00041 0.12632 0.12755 0.00003 0.00009 77 0.01539 -0.00150 -0.08196 -0.07044 -0.00000 0.00008 78 0.00215 0.00001 -0.06960 -0.06997 -0.00001 -0.00004 79 -0.16653 -0.00038 -0.01374 -0.01333 0.00003 0.00006 80 0.03614 0.00043 0.00776 0.00873 0.00003 0.00005 81 0.08885 0.00022 0.00758 0.00750 -0.00002 -0.00003 82 0.17022 0.00053 -0.01360 0.01553 -0.00000 0.00001 83 -0.00529 0.00037 -0.00391 0.00537 -0.00000 -0.00006 84 -0.08929 -0.00023 0.00697 -0.00797 0.00000 -0.00001 85 0.00518 -0.00232 0.13458 -0.14624 -0.00001 -0.00016 86 0.01394 -0.00201 0.04732 -0.03983 0.00001 0.00008 87 -0.00223 0.00112 -0.06833 0.07497 0.00000 0.00009 88 -0.02024 0.00020 0.02717 0.02860 -0.00031 -0.00056 89 -0.18650 -0.00013 -0.03595 -0.03322 -0.00033 -0.00071 90 0.00093 0.00018 -0.01604 -0.01576 0.00014 0.00023 91 -0.02387 0.00011 0.03283 -0.03674 -0.00000 -0.00022 92 -0.18633 0.00006 0.02619 -0.02648 0.00000 0.00038 93 0.00356 0.00016 -0.01593 0.01721 -0.00001 0.00016 94 0.01376 0.00030 -0.08416 -0.07717 -0.00001 -0.00003 95 -0.01371 0.00016 0.04679 0.04163 0.00001 -0.00007 96 -0.00791 -0.00014 0.04633 0.04238 0.00001 0.00007 97 -0.01597 0.00200 -0.08852 0.08874 0.00000 0.00006 98 -0.00982 0.00064 -0.02407 0.02292 -0.00000 -0.00001 99 0.00799 -0.00101 0.04564 -0.04576 -0.00000 -0.00003 91 92 93 94 95 96 P.Frequency 3180.96 3192.47 3201.03 3209.34 3222.94 3224.28 1 -0.03323 -0.01178 -0.02574 -0.00024 -0.00008 -0.00000 2 -0.04328 -0.01025 -0.03621 -0.00033 -0.00009 0.00003 3 -0.00365 -0.00132 -0.00282 -0.00003 -0.00001 -0.00000 4 0.00361 0.01886 0.01125 0.00015 0.00003 0.00003 5 -0.00190 -0.05476 -0.02699 -0.00043 0.00002 -0.00007 6 0.00043 0.00240 0.00141 0.00002 0.00000 0.00000 7 -0.05462 0.04015 0.01369 -0.00008 -0.00001 0.00016 8 0.00947 -0.00474 -0.00124 0.00007 -0.00003 -0.00003 9 -0.00642 0.00471 0.00161 -0.00001 -0.00000 0.00002 10 0.00031 -0.00077 0.00024 -0.00005 -0.00001 -0.00004 11 -0.00241 0.00231 0.00081 -0.00010 0.00007 -0.00000 12 0.00004 -0.00010 0.00002 -0.00001 -0.00000 -0.00000 13 0.00039 -0.00105 0.00126 0.00008 0.00002 0.00004 14 -0.00058 -0.00136 0.00264 0.00004 0.00003 0.00000 15 0.00006 -0.00011 0.00013 0.00001 0.00000 0.00001 16 0.02576 0.04245 -0.06391 -0.00005 -0.00041 0.00025 17 -0.00218 -0.00549 0.01083 0.00003 0.00005 -0.00006 18 0.00298 0.00493 -0.00744 -0.00001 -0.00005 0.00003 19 -0.01718 -0.22708 -0.11439 -0.00185 -0.00002 -0.00037 20 0.03508 0.61163 0.30088 0.00492 0.00006 0.00104 21 -0.00212 -0.02875 -0.01446 -0.00024 0.00001 -0.00006 22 0.62761 -0.44271 -0.14734 0.00117 0.00017 -0.00181 23 -0.10265 0.06945 0.02237 -0.00027 0.00002 0.00028 24 0.07375 -0.05209 -0.01732 0.00014 0.00002 -0.00023 25 -0.30585 -0.48855 0.72125 0.00062 0.00468 -0.00291 26 0.04305 0.07109 -0.10835 -0.00007 -0.00066 0.00040 27 -0.03551 -0.05684 0.08378 0.00007 0.00055 -0.00033 28 0.38456 0.10891 0.29556 0.00282 0.00084 -0.00006 29 0.50343 0.13540 0.38927 0.00367 0.00114 -0.00009 30 0.04226 0.01200 0.03258 0.00031 0.00010 -0.00001 31 -0.00018 0.00016 0.00010 0.00002 -0.00011 0.00001 32 0.00021 -0.00018 -0.00004 0.00017 -0.00006 0.00008 33 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 34 0.00012 0.00001 -0.00008 -0.00058 0.00014 -0.00037 35 0.00025 -0.00001 -0.00028 -0.00012 -0.00008 -0.00007 36 0.00002 -0.00000 0.00001 -0.00012 0.00003 -0.00008 37 -0.00008 0.00009 -0.00010 0.00019 -0.00001 0.00011 38 -0.00002 0.00002 -0.00016 -0.00020 0.00002 -0.00010 39 -0.00002 0.00002 -0.00001 0.00004 -0.00000 0.00002 40 0.00115 -0.00078 -0.00117 0.00011 0.00083 0.00009 41 0.00204 -0.00083 -0.00089 -0.00028 0.00030 -0.00000 42 0.00002 0.00002 -0.00006 -0.00002 0.00005 -0.00002 43 -0.00001 0.00002 -0.00002 0.00110 -0.00089 0.00120 44 -0.00004 0.00001 0.00008 -0.00126 -0.00062 -0.00125 45 0.00001 -0.00001 -0.00000 0.00031 -0.00025 0.00041 46 -0.00011 -0.00018 0.00039 -0.00060 0.01083 0.00030 47 0.00009 0.00011 -0.00031 0.00098 -0.01107 0.00024 48 -0.00003 -0.00006 0.00012 -0.00020 0.00349 0.00007 49 0.00007 0.00023 -0.00041 -0.00108 0.07328 -0.00132 50 0.00002 0.00008 -0.00018 -0.00014 0.03257 -0.00109 51 0.00002 0.00006 -0.00011 -0.00034 0.01925 -0.00028 52 0.00000 -0.00001 0.00002 -0.00092 -0.00218 0.00258 53 0.00001 0.00002 0.00001 -0.00085 0.00274 0.00185 54 -0.00000 -0.00000 0.00000 -0.00020 -0.00073 0.00067 55 -0.00017 0.00003 -0.00026 0.03562 -0.00110 -0.05413 56 0.00011 -0.00005 0.00019 -0.02379 0.00016 0.04275 57 -0.00005 0.00001 -0.00007 0.01065 -0.00036 -0.01637 58 0.00025 0.00037 0.00023 -0.06195 -0.00197 -0.04009 59 0.00012 0.00015 0.00006 -0.02677 -0.00076 -0.02068 60 0.00006 0.00009 0.00006 -0.01586 -0.00050 -0.01007 61 -0.00278 -0.00417 -0.00262 0.71302 0.02070 0.45542 62 -0.00118 -0.00181 -0.00108 0.32132 0.00919 0.20864 63 -0.00072 -0.00102 -0.00067 0.18136 0.00533 0.11524 64 0.00118 0.00201 -0.00466 0.01085 -0.12707 0.00097 65 -0.00090 -0.00139 0.00343 -0.00837 0.09666 -0.00101 66 0.00039 0.00065 -0.00153 0.00368 -0.03998 0.00033 67 -0.00075 -0.00253 0.00490 0.01082 -0.83402 0.01864 68 -0.00027 -0.00115 0.00218 0.00447 -0.37269 0.00885 69 -0.00020 -0.00065 0.00122 0.00282 -0.21388 0.00476 70 0.00189 -0.00052 0.00288 -0.40177 0.00785 0.62001 71 -0.00137 0.00043 -0.00220 0.30235 -0.00521 -0.47357 72 0.00055 -0.00011 0.00084 -0.11809 0.00224 0.18273 73 0.00000 -0.00001 -0.00000 0.00010 0.00017 -0.00024 74 0.00001 -0.00001 -0.00004 0.00007 -0.00032 -0.00027 75 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00003 76 -0.00003 0.00002 0.00002 0.00009 0.00025 0.00001 77 0.00000 0.00000 0.00003 0.00006 -0.00019 -0.00008 78 0.00001 -0.00001 -0.00000 -0.00001 -0.00013 -0.00006 79 -0.00002 0.00008 -0.00002 -0.00011 0.00021 0.00007 80 -0.00002 0.00009 -0.00004 -0.00011 0.00023 0.00006 81 0.00001 -0.00004 0.00001 0.00002 -0.00007 -0.00004 82 -0.00001 0.00002 -0.00006 0.00000 -0.00004 -0.00002 83 0.00002 -0.00006 0.00009 0.00002 0.00002 0.00005 84 0.00001 -0.00001 0.00004 0.00005 0.00002 -0.00000 85 0.00001 0.00001 -0.00004 0.00012 -0.00002 -0.00026 86 -0.00001 0.00002 0.00002 0.00009 -0.00010 -0.00010 87 -0.00000 -0.00001 0.00001 -0.00005 0.00006 0.00011 88 0.00023 -0.00094 0.00025 0.00117 -0.00237 -0.00063 89 0.00027 -0.00105 0.00024 0.00132 -0.00263 -0.00088 90 -0.00010 0.00044 -0.00012 -0.00049 0.00111 0.00040 91 0.00011 -0.00029 0.00064 0.00008 0.00009 0.00028 92 -0.00019 0.00054 -0.00117 -0.00020 -0.00043 -0.00057 93 -0.00009 0.00017 -0.00039 -0.00014 -0.00010 -0.00018 94 0.00001 -0.00001 -0.00000 -0.00004 -0.00009 0.00001 95 -0.00000 0.00000 -0.00001 0.00001 0.00036 -0.00000 96 -0.00001 0.00001 0.00000 0.00002 -0.00016 0.00001 97 -0.00000 -0.00001 0.00002 -0.00008 -0.00001 0.00015 98 0.00000 0.00000 -0.00000 -0.00020 0.00001 0.00028 99 0.00000 0.00000 -0.00001 -0.00010 0.00000 0.00013 97 98 99 P.Frequency 3233.09 3252.87 3667.79 1 -0.00002 0.00003 -0.00028 2 -0.00004 0.00004 0.00011 3 -0.00000 0.00000 -0.00004 4 -0.00001 -0.00001 0.00028 5 0.00003 0.00004 0.00025 6 -0.00000 -0.00000 0.00004 7 -0.00008 -0.00005 -0.00016 8 0.00001 0.00000 -0.00022 9 -0.00001 -0.00001 -0.00002 10 -0.00000 0.00000 -0.00063 11 -0.00001 -0.00000 -0.00173 12 -0.00000 -0.00000 -0.00010 13 0.00000 0.00000 -0.00073 14 0.00001 0.00001 0.00015 15 0.00000 0.00000 -0.00010 16 -0.00014 0.00002 0.00013 17 0.00002 -0.00001 -0.00022 18 -0.00002 0.00000 0.00002 19 0.00014 0.00014 0.00038 20 -0.00033 -0.00039 -0.00085 21 -0.00000 0.00002 0.00004 22 0.00098 0.00063 0.00179 23 -0.00016 -0.00010 0.00025 24 0.00010 0.00008 0.00012 25 0.00162 -0.00023 -0.00090 26 -0.00024 0.00004 0.00031 27 0.00019 -0.00004 -0.00005 28 0.00029 -0.00036 0.00006 29 0.00038 -0.00047 0.00003 30 0.00003 -0.00005 0.00000 31 0.00002 0.00000 0.06980 32 0.00001 0.00000 0.01538 33 0.00000 0.00000 0.00499 34 -0.00001 -0.00000 -0.00057 35 0.00000 -0.00000 0.00145 36 -0.00000 -0.00000 -0.00015 37 0.00000 0.00001 -0.00105 38 -0.00000 0.00001 -0.00046 39 0.00000 0.00000 -0.00011 40 -0.00022 -0.00005 -0.93479 41 -0.00006 -0.00000 -0.20680 42 -0.00002 0.00001 -0.06460 43 -0.00000 0.00000 0.00023 44 -0.00000 0.00001 -0.00010 45 0.00000 0.00000 0.00003 46 -0.00009 -0.00006 0.00013 47 0.00008 0.00005 -0.00008 48 -0.00003 -0.00002 0.00005 49 -0.00017 -0.00022 0.00004 50 -0.00007 -0.00009 0.00000 51 -0.00005 -0.00005 0.00000 52 -0.00001 -0.00000 -0.00003 53 -0.00001 -0.00006 -0.00002 54 0.00001 0.00000 -0.00001 55 0.00008 0.00012 0.00004 56 -0.00005 -0.00008 0.00003 57 0.00002 0.00002 0.00001 58 -0.00008 -0.00000 0.00001 59 -0.00003 -0.00001 -0.00006 60 -0.00002 0.00000 0.00000 61 0.00087 0.00015 0.00011 62 0.00039 0.00010 -0.00010 63 0.00024 0.00003 0.00010 64 0.00108 0.00063 -0.00362 65 -0.00081 -0.00050 0.00473 66 0.00036 0.00020 -0.00030 67 0.00190 0.00252 -0.00001 68 0.00087 0.00107 0.00009 69 0.00045 0.00066 0.00001 70 -0.00087 -0.00131 0.00004 71 0.00061 0.00102 -0.00000 72 -0.00029 -0.00040 -0.00000 73 -0.00027 -0.00011 0.00001 74 0.00003 -0.00090 0.00003 75 0.00014 0.00001 0.00000 76 0.00021 0.00104 -0.00003 77 -0.00116 -0.00231 -0.00002 78 -0.00016 -0.00065 0.00000 79 0.03719 0.04486 -0.00001 80 0.04187 0.03992 0.00000 81 -0.01741 -0.02151 0.00001 82 0.02596 -0.03466 -0.00000 83 -0.04905 0.05037 0.00002 84 -0.01614 0.02075 0.00000 85 0.00045 -0.00154 0.00001 86 0.00104 -0.00200 -0.00002 87 -0.00017 0.00071 0.00000 88 -0.43921 -0.43152 0.00012 89 -0.47559 -0.46201 0.00014 90 0.20653 0.20317 -0.00008 91 -0.31219 0.31610 0.00008 92 0.56141 -0.56144 -0.00010 93 0.19250 -0.19459 -0.00004 94 -0.00012 -0.00049 0.00001 95 0.00021 0.00046 -0.00000 96 0.00008 0.00027 -0.00000 97 -0.00016 0.00059 -0.00000 98 -0.00016 0.00034 0.00000 99 0.00007 -0.00029 0.00000 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.027 0.030 0.005 2 -0.000 || -0.025 0.030 0.006 3 -0.000 || 0.008 0.001 -0.072 4 0.000 || 0.008 -0.010 -0.081 5 0.000 || 0.001 -0.009 0.088 6 0.000 || 0.000 0.001 0.015 7 19.637 || 0.030 0.043 -0.250 8 29.189 || 0.018 -0.003 -0.081 9 50.938 || 0.016 -0.120 -0.028 10 58.706 || -0.111 -0.136 -0.115 11 80.612 || 0.024 -0.003 0.124 12 112.272 || -0.207 0.123 -0.304 13 152.213 || -0.052 -0.075 -0.371 14 174.334 || -0.154 -0.009 0.051 15 185.514 || -0.027 -0.226 0.014 16 256.913 || -0.042 -0.022 0.306 17 277.750 || -0.122 -0.021 -0.053 18 290.103 || 0.004 0.023 -0.001 19 312.950 || -0.152 0.073 -0.016 20 365.322 || -0.090 -0.650 -0.039 21 375.618 || -0.083 0.070 0.092 22 407.431 || -0.030 0.157 -0.436 23 415.985 || -0.038 -0.065 0.121 24 441.420 || 0.032 0.049 0.459 25 450.605 || -0.012 0.115 0.937 26 486.921 || 0.021 0.087 -0.004 27 531.563 || 0.050 0.173 -0.713 28 546.319 || -0.087 0.399 0.425 29 589.263 || -0.200 0.022 0.377 30 590.390 || 0.118 0.033 -0.224 31 592.342 || 0.086 -0.051 -0.112 32 631.250 || 0.028 0.167 0.022 33 637.972 || 0.080 -0.080 0.200 34 648.425 || -0.091 -0.652 -0.019 35 655.883 || 0.252 -0.015 0.057 36 700.126 || 0.863 -0.108 -0.578 37 715.847 || 0.299 -0.050 -0.192 38 747.058 || 0.079 0.002 0.006 39 754.301 || 0.209 -0.012 -1.155 40 762.057 || 0.071 -0.007 0.658 41 781.464 || 0.044 0.044 -0.472 42 782.795 || -0.027 -0.342 -0.024 43 829.052 || 0.117 0.229 -0.076 44 832.194 || -0.024 0.202 0.261 45 853.795 || 0.486 0.007 0.771 46 865.625 || -0.043 0.005 0.042 47 869.664 || -0.229 0.106 -1.048 48 915.483 || -0.134 0.200 -0.041 49 952.081 || 0.024 0.007 -0.220 50 961.639 || -0.032 0.619 -0.003 51 965.750 || 0.190 0.225 -0.033 52 969.799 || -0.063 0.005 0.010 53 987.013 || 0.008 0.055 -0.001 54 990.902 || 0.014 0.007 -0.024 55 1007.255 || 0.123 0.022 -0.121 56 1028.445 || -0.034 -0.322 -0.004 57 1038.816 || -0.075 -0.236 0.054 58 1042.367 || 0.341 -0.047 -0.298 59 1082.296 || -0.059 -0.570 0.011 60 1098.980 || -0.042 0.051 -0.081 61 1129.809 || -0.855 0.134 0.669 62 1139.556 || 0.453 0.017 -0.059 63 1153.905 || 0.838 -0.080 -0.199 64 1173.259 || -0.157 0.261 -0.009 65 1209.050 || 0.015 0.194 -0.006 66 1228.397 || 0.143 0.965 0.001 67 1250.729 || -0.054 0.108 -0.008 68 1253.865 || -0.247 0.024 -0.027 69 1298.971 || 0.014 -1.348 0.013 70 1316.365 || -0.442 -0.437 -0.046 71 1332.998 || 0.246 0.132 -0.109 72 1340.482 || -0.307 0.527 -0.009 73 1345.668 || -0.002 0.025 0.011 74 1386.381 || -0.550 0.236 -0.061 75 1392.321 || -0.409 -3.874 0.034 76 1421.484 || -0.484 0.494 -0.068 77 1458.419 || -0.463 1.190 -0.048 78 1476.669 || 0.625 0.247 0.053 79 1519.116 || -0.344 -0.809 -0.012 80 1533.246 || -0.454 -1.787 -0.012 81 1574.375 || 0.088 0.573 0.030 82 1612.636 || 0.060 -0.167 0.124 83 1621.490 || -0.054 0.450 -0.016 84 1651.186 || -0.004 0.244 -0.015 85 1651.814 || -0.040 -0.334 0.008 86 1659.996 || 0.173 0.295 0.042 87 1773.032 || 3.290 -0.408 -1.909 88 1829.460 || -0.015 0.402 0.050 89 3171.312 || 0.001 -0.061 0.001 90 3176.696 || 0.336 -0.494 0.078 91 3180.958 || -0.379 -0.162 -0.041 92 3192.470 || 0.435 -0.458 0.052 93 3201.031 || -0.287 -0.524 -0.032 94 3209.342 || 0.006 -0.071 0.039 95 3222.937 || 0.116 0.154 0.090 96 3224.277 || 0.009 0.234 -0.068 97 3233.090 || -0.003 0.005 0.004 98 3252.868 || 0.001 -0.017 -0.001 99 3667.786 || -0.940 -0.224 -0.074 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.000072 0.002 0.070 0.029 2 -0.000 || 0.000069 0.002 0.067 0.027 3 -0.000 || 0.000229 0.005 0.224 0.091 4 0.000 || 0.000294 0.007 0.286 0.117 5 0.000 || 0.000340 0.008 0.331 0.135 6 0.000 || 0.000009 0.000 0.009 0.004 7 19.637 || 0.002834 0.065 2.763 1.127 8 29.189 || 0.000301 0.007 0.293 0.120 9 50.938 || 0.000673 0.016 0.656 0.268 10 58.706 || 0.001906 0.044 1.858 0.758 11 80.612 || 0.000687 0.016 0.670 0.273 12 112.272 || 0.006520 0.150 6.356 2.593 13 152.213 || 0.006336 0.146 6.177 2.520 14 174.334 || 0.001145 0.026 1.117 0.456 15 185.514 || 0.002249 0.052 2.193 0.895 16 256.913 || 0.004147 0.096 4.043 1.650 17 277.750 || 0.000784 0.018 0.764 0.312 18 290.103 || 0.000023 0.001 0.023 0.009 19 312.950 || 0.001247 0.029 1.216 0.496 20 365.322 || 0.018738 0.432 18.266 7.453 21 375.618 || 0.000875 0.020 0.853 0.348 22 407.431 || 0.009372 0.216 9.136 3.728 23 415.985 || 0.000876 0.020 0.854 0.349 24 441.420 || 0.009281 0.214 9.048 3.692 25 450.605 || 0.038619 0.891 37.648 15.362 26 486.921 || 0.000347 0.008 0.338 0.138 27 531.563 || 0.023417 0.540 22.828 9.315 28 546.319 || 0.015061 0.347 14.682 5.991 29 589.263 || 0.007912 0.183 7.713 3.147 30 590.390 || 0.002814 0.065 2.743 1.119 31 592.342 || 0.000972 0.022 0.947 0.386 32 631.250 || 0.001266 0.029 1.234 0.504 33 637.972 || 0.002289 0.053 2.232 0.911 34 648.425 || 0.018789 0.433 18.317 7.474 35 655.883 || 0.002902 0.067 2.829 1.155 36 700.126 || 0.047238 1.090 46.050 18.790 37 715.847 || 0.005582 0.129 5.441 2.220 38 747.058 || 0.000271 0.006 0.265 0.108 39 754.301 || 0.059733 1.378 58.231 23.761 40 762.057 || 0.019006 0.438 18.528 7.560 41 781.464 || 0.009833 0.227 9.586 3.911 42 782.795 || 0.005141 0.119 5.012 2.045 43 829.052 || 0.003124 0.072 3.046 1.243 44 832.194 || 0.004746 0.109 4.627 1.888 45 853.795 || 0.035965 0.830 35.060 14.306 46 865.625 || 0.000157 0.004 0.153 0.062 47 869.664 || 0.050341 1.161 49.075 20.025 48 915.483 || 0.002577 0.059 2.512 1.025 49 952.081 || 0.002128 0.049 2.075 0.847 50 961.639 || 0.016649 0.384 16.231 6.623 51 965.750 || 0.003796 0.088 3.701 1.510 52 969.799 || 0.000179 0.004 0.174 0.071 53 987.013 || 0.000132 0.003 0.129 0.053 54 990.902 || 0.000037 0.001 0.036 0.015 55 1007.255 || 0.001309 0.030 1.276 0.521 56 1028.445 || 0.004548 0.105 4.434 1.809 57 1038.816 || 0.002774 0.064 2.704 1.103 58 1042.367 || 0.008981 0.207 8.755 3.572 59 1082.296 || 0.014227 0.328 13.870 5.659 60 1098.980 || 0.000471 0.011 0.459 0.187 61 1129.809 || 0.051899 1.197 50.593 20.644 62 1139.556 || 0.009064 0.209 8.836 3.606 63 1153.905 || 0.032470 0.749 31.653 12.916 64 1173.259 || 0.004018 0.093 3.917 1.598 65 1209.050 || 0.001643 0.038 1.602 0.654 66 1228.397 || 0.041253 0.952 40.215 16.409 67 1250.729 || 0.000638 0.015 0.622 0.254 68 1253.865 || 0.002692 0.062 2.624 1.071 69 1298.971 || 0.078793 1.818 76.811 31.342 70 1316.365 || 0.016809 0.388 16.387 6.686 71 1332.998 || 0.003902 0.090 3.804 1.552 72 1340.482 || 0.016100 0.371 15.695 6.404 73 1345.668 || 0.000032 0.001 0.031 0.013 74 1386.381 || 0.015686 0.362 15.291 6.240 75 1392.321 || 0.657743 15.175 641.201 261.637 76 1421.484 || 0.020931 0.483 20.404 8.326 77 1458.419 || 0.070801 1.633 69.020 28.163 78 1476.669 || 0.019676 0.454 19.181 7.827 79 1519.116 || 0.033544 0.774 32.700 13.343 80 1533.246 || 0.147409 3.401 143.701 58.636 81 1574.375 || 0.014593 0.337 14.226 5.805 82 1612.636 || 0.002024 0.047 1.974 0.805 83 1621.490 || 0.008926 0.206 8.702 3.551 84 1651.186 || 0.002586 0.060 2.521 1.029 85 1651.814 || 0.004914 0.113 4.791 1.955 86 1659.996 || 0.005149 0.119 5.019 2.048 87 1773.032 || 0.634230 14.632 618.279 252.284 88 1829.460 || 0.007119 0.164 6.940 2.832 89 3171.312 || 0.000163 0.004 0.159 0.065 90 3176.696 || 0.015720 0.363 15.324 6.253 91 3180.958 || 0.007420 0.171 7.233 2.951 92 3192.470 || 0.017420 0.402 16.982 6.929 93 3201.031 || 0.015531 0.358 15.141 6.178 94 3209.342 || 0.000286 0.007 0.279 0.114 95 3222.937 || 0.001964 0.045 1.915 0.781 96 3224.277 || 0.002585 0.060 2.520 1.028 97 3233.090 || 0.000002 0.000 0.002 0.001 98 3252.868 || 0.000012 0.000 0.012 0.005 99 3667.786 || 0.040728 0.940 39.703 16.201 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 36429.2s wall: 85004.2s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 2.72e+04 2.72e+04 2.90e+07 5.66e+05 3.17e+06 0 0 1.27e+05 number of processes/call 1.21e+00 6.54e+00 1.24e+00 0.00e+00 0.00e+00 bytes total: 1.07e+11 1.91e+10 2.34e+10 0.00e+00 0.00e+00 1.02e+06 bytes remote: 9.90e+10 1.69e+10 2.14e+10 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4505088 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 56 current total bytes 0 0 maximum total bytes 1049320 80925560 maximum total K-bytes 1050 80926 maximum total M-bytes 2 81 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 36535.9s wall: 86038.2s