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easyconfigs-it4i/m/MRCC/mrcc_files/2/BASIS/Nb
Lukas Krupcik eb1ea94130 merge master
2024-07-25 10:27:17 +02:00

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Nb:cc-pVDZ-PP
Peterson's correlation consistent ECP basis set
4
0 1 2 3
4 4 3 1
8 7 6 1
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0.300835000000 0.486159000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.469000000000
1.000000000000
Nb:cc-pVTZ-PP
Peterson's correlation consistent ECP basis set
5
0 1 2 3 4
5 5 4 2 1
10 9 8 2 1
153.071000000000 15.636300000000 9.772180000000 6.105440000000 3.390900000000 0.911676000000 0.422139000000 0.109079000000 0.055624000000 0.025524000000
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Nb:cc-pVQZ-PP
Peterson's correlation consistent ECP basis set
6
0 1 2 3 4 5
6 6 5 3 2 1
14 11 10 3 2 1
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1.057800000000 0.331800000000
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0.673200000000
1.000000000000
Nb:cc-pV5Z-PP
Peterson's correlation consistent ECP basis set
7
0 1 2 3 4 5 6
7 7 6 4 3 2 1
16 13 11 4 3 2 1
16724.400000000001 2802.570000000000 620.606000000000 169.994000000000 28.909100000000 17.989000000000 11.081000000000 4.508410000000 2.774040000000 1.278580000000 0.710482000000 0.371244000000 0.153762000000 0.079943000000 0.039049000000 0.019234000000
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Nb:aug-cc-pVDZ-PP
Peterson's correlation consistent ECP basis set
4
0 1 2 3
5 5 4 2
9 8 7 2
80.809600000000 17.922000000000 11.205000000000 3.699010000000 0.871209000000 0.397444000000 0.085469000000 0.032664000000 0.012500000000
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10.645700000000 4.823510000000 1.203090000000 0.569508000000 0.256970000000 0.092946000000 0.033880000000 0.012300000000
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Nb:aug-cc-pVTZ-PP
Peterson's correlation consistent ECP basis set
5
0 1 2 3 4
6 6 5 3 2
11 10 9 3 2
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Nb:aug-cc-pVQZ-PP
Peterson's correlation consistent ECP basis set
6
0 1 2 3 4 5
7 7 6 4 3 2
15 12 11 4 3 2
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-0.134772000000 0.043813000000 0.063896000000 0.119881000000 0.195360000000 0.000000000000 0.000000000000
-0.105335000000 0.030287000000 0.046695000000 0.086422000000 0.187190000000 0.000000000000 0.000000000000
0.274776000000 -0.096309000000 -0.144956000000 -0.289142000000 -0.902912000000 0.000000000000 0.000000000000
0.479236000000 -0.183703000000 -0.274254000000 -0.805200000000 -1.065585000000 0.000000000000 0.000000000000
0.337573000000 -0.149695000000 -0.237599000000 0.295395000000 3.026500000000 0.000000000000 0.000000000000
0.094158000000 0.103156000000 0.295260000000 1.418536000000 -1.424622000000 0.000000000000 0.000000000000
0.006233000000 0.439642000000 0.670866000000 -0.520957000000 -1.125793000000 0.000000000000 0.000000000000
0.001469000000 0.478587000000 0.235677000000 -0.661544000000 1.256667000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
55.524300000000 15.843000000000 5.792060000000 2.177680000000 1.220900000000 0.644577000000 0.327811000000 0.160918000000 0.076131000000 0.033911000000 0.015100000000
0.000180000000 -0.000221000000 0.000356000000 -0.000548000000 0.000000000000 0.000000000000
0.001565000000 -0.001660000000 0.002339000000 -0.003007000000 0.000000000000 0.000000000000
-0.010036000000 0.010887000000 -0.015945000000 0.022994000000 0.000000000000 0.000000000000
0.058518000000 -0.075949000000 0.141971000000 -0.248766000000 0.000000000000 0.000000000000
0.189793000000 -0.232704000000 0.410956000000 -0.751327000000 0.000000000000 0.000000000000
0.294509000000 -0.341599000000 0.321038000000 0.505570000000 0.000000000000 0.000000000000
0.317479000000 -0.122267000000 -0.598947000000 1.150916000000 0.000000000000 0.000000000000
0.252438000000 0.332842000000 -0.608458000000 -1.190978000000 0.000000000000 0.000000000000
0.131620000000 0.502708000000 0.461085000000 -0.285097000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.801000000000 0.574800000000 0.183500000000 0.063400000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.057800000000 0.331800000000 0.122100000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.673200000000 0.248700000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:aug-cc-pV5Z-PP
Peterson's correlation consistent ECP basis set
7
0 1 2 3 4 5 6
8 8 7 5 4 3 2
17 14 12 5 4 3 2
16724.400000000001 2802.570000000000 620.606000000000 169.994000000000 28.909100000000 17.989000000000 11.081000000000 4.508410000000 2.774040000000 1.278580000000 0.710482000000 0.371244000000 0.153762000000 0.079943000000 0.039049000000 0.019234000000 0.009500000000
0.000002000000 -0.000001000000 -0.000001000000 -0.000002000000 0.000001000000 0.000005000000 0.000000000000 0.000000000000
0.000013000000 -0.000005000000 -0.000008000000 -0.000013000000 0.000037000000 0.000024000000 0.000000000000 0.000000000000
0.000069000000 -0.000023000000 -0.000052000000 -0.000086000000 -0.000034000000 0.000197000000 0.000000000000 0.000000000000
0.000218000000 -0.000077000000 -0.000122000000 -0.000183000000 0.000894000000 0.000322000000 0.000000000000 0.000000000000
0.006677000000 -0.002008000000 -0.005029000000 -0.008135000000 -0.013332000000 0.019324000000 0.000000000000 0.000000000000
-0.052434000000 0.016313000000 0.035971000000 0.056598000000 0.017335000000 -0.127233000000 0.000000000000 0.000000000000
0.168524000000 -0.054657000000 -0.114467000000 -0.181464000000 0.095454000000 0.412608000000 0.000000000000 0.000000000000
-0.307140000000 0.112323000000 0.252574000000 0.439551000000 -0.192816000000 -1.335140000000 0.000000000000 0.000000000000
-0.365648000000 0.117130000000 0.202551000000 0.337023000000 -1.430222000000 -0.668147000000 0.000000000000 0.000000000000
0.357750000000 -0.144441000000 -0.262426000000 -0.913654000000 4.956271000000 10.466618000000 0.000000000000 0.000000000000
0.667781000000 -0.310562000000 -1.175445000000 -2.396825000000 -3.005502000000 -18.016704000000 0.000000000000 0.000000000000
0.321988000000 -0.272399000000 0.194783000000 3.939054000000 -3.362040000000 14.247688000000 0.000000000000 0.000000000000
0.028809000000 0.100535000000 1.881474000000 -0.105611000000 7.784436000000 -7.414989000000 0.000000000000 0.000000000000
-0.003206000000 0.528596000000 -0.148758000000 -2.937352000000 -6.432670000000 1.676807000000 0.000000000000 0.000000000000
0.002863000000 0.492676000000 -0.936528000000 1.446550000000 1.011080000000 2.552866000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
94.574000000000 16.545100000000 10.335300000000 6.455680000000 3.781850000000 1.510090000000 0.852913000000 0.470551000000 0.252507000000 0.127712000000 0.065458000000 0.033764000000 0.017155000000 0.008700000000
0.000142000000 -0.000046000000 -0.000066000000 -0.000115000000 -0.000184000000 0.000251000000 0.000000000000 0.000000000000
-0.003123000000 0.000976000000 0.001399000000 0.002302000000 0.004005000000 -0.004320000000 0.000000000000 0.000000000000
0.043724000000 -0.013915000000 -0.020286000000 -0.035733000000 -0.058550000000 0.089956000000 0.000000000000 0.000000000000
-0.086659000000 0.029285000000 0.042391000000 0.075234000000 0.121340000000 -0.221247000000 0.000000000000 0.000000000000
-0.124244000000 0.036439000000 0.055216000000 0.108019000000 0.211075000000 -0.311013000000 0.000000000000 0.000000000000
0.259950000000 -0.094125000000 -0.140704000000 -0.297028000000 -0.936012000000 3.055313000000 0.000000000000 0.000000000000
0.435249000000 -0.162913000000 -0.244430000000 -0.699776000000 -1.053312000000 -3.034075000000 0.000000000000 0.000000000000
0.335118000000 -0.153228000000 -0.244642000000 0.009057000000 2.730607000000 -1.719045000000 0.000000000000 0.000000000000
0.121581000000 0.036176000000 0.147268000000 1.370475000000 -0.340250000000 5.166429000000 0.000000000000 0.000000000000
0.015747000000 0.311025000000 0.584220000000 0.111348000000 -2.038974000000 -4.119542000000 0.000000000000 0.000000000000
0.001682000000 0.452368000000 0.394258000000 -0.857366000000 1.066218000000 0.993746000000 0.000000000000 0.000000000000
0.000140000000 0.298823000000 0.065168000000 -0.192289000000 0.352906000000 0.467099000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
112.084000000000 33.771400000000 12.475100000000 6.329390000000 2.021440000000 1.123280000000 0.599181000000 0.309894000000 0.154709000000 0.074091000000 0.033233000000 0.014900000000
0.000042000000 -0.000042000000 0.000057000000 -0.000069000000 0.000236000000 0.000000000000 0.000000000000
0.000344000000 -0.000438000000 0.000723000000 -0.001095000000 0.000770000000 0.000000000000 0.000000000000
0.002214000000 -0.002212000000 0.002933000000 -0.003853000000 0.010992000000 0.000000000000 0.000000000000
-0.009751000000 0.010300000000 -0.014630000000 0.021540000000 -0.048955000000 0.000000000000 0.000000000000
0.076119000000 -0.098130000000 0.182769000000 -0.329037000000 0.908751000000 0.000000000000 0.000000000000
0.203531000000 -0.248967000000 0.432353000000 -0.737097000000 0.246558000000 0.000000000000 0.000000000000
0.293009000000 -0.329523000000 0.234391000000 0.734552000000 -2.462681000000 0.000000000000 0.000000000000
0.305944000000 -0.085872000000 -0.632273000000 0.980702000000 2.361638000000 0.000000000000 0.000000000000
0.241142000000 0.347366000000 -0.555009000000 -1.260309000000 -0.301416000000 0.000000000000 0.000000000000
0.125314000000 0.490295000000 0.484024000000 -0.161517000000 -1.184304000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.174400000000 1.139200000000 0.408800000000 0.146700000000 0.053200000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.546300000000 0.593100000000 0.227500000000 0.083500000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.182900000000 0.402200000000 0.149100000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.795200000000 0.303100000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:aug-cc-pwCVDZ-PP
Peterson's correlation consistent ECP basis set
4
0 1 2 3
6 6 5 3
10 9 8 3
80.809600000000 17.922000000000 11.205000000000 3.699010000000 0.871209000000 0.397444000000 0.311900000000 0.085469000000 0.032664000000 0.012500000000
0.000889000000 0.000000000000 0.001564000000 -0.000200000000 0.000000000000 0.000000000000
-0.034793000000 0.000000000000 -0.038284000000 0.009302000000 0.000000000000 0.000000000000
0.138910000000 0.000000000000 0.120945000000 -0.041491000000 0.000000000000 0.000000000000
-0.565568000000 0.000000000000 -0.464779000000 0.192371000000 0.000000000000 0.000000000000
0.814721000000 0.000000000000 1.503160000000 -0.371352000000 0.000000000000 0.000000000000
0.454797000000 0.000000000000 -0.826233000000 -0.306835000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.020051000000 0.000000000000 -1.584585000000 0.654616000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.645700000000 4.823510000000 1.203090000000 0.569508000000 0.341300000000 0.256970000000 0.092946000000 0.033880000000 0.012300000000
0.023436000000 0.000000000000 -0.009130000000 -0.006496000000 0.000000000000 0.000000000000
-0.168311000000 0.000000000000 0.073230000000 0.051381000000 0.000000000000 0.000000000000
0.469381000000 0.000000000000 -0.237036000000 -0.170608000000 0.000000000000 0.000000000000
0.498052000000 0.000000000000 -0.368564000000 -0.219872000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.167540000000 0.000000000000 0.236439000000 0.056167000000 0.000000000000 0.000000000000
0.008766000000 0.000000000000 0.826733000000 0.616595000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.545630000000 1.827230000000 1.339700000000 0.825764000000 0.355156000000 0.144724000000 0.054323000000 0.020400000000
0.000000000000 -0.010465000000 0.010528000000 0.000000000000 0.000000000000
0.000000000000 0.130553000000 -0.161500000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.334758000000 -0.411372000000 0.000000000000 0.000000000000
0.000000000000 0.402027000000 -0.211782000000 0.000000000000 0.000000000000
0.000000000000 0.300835000000 0.486159000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.585600000000 0.469000000000 0.138700000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Nb:aug-cc-pwCVTZ-PP
Peterson's correlation consistent ECP basis set
5
0 1 2 3 4
8 8 7 4 3
13 12 11 4 3
153.071000000000 15.636300000000 9.772180000000 6.105440000000 3.390900000000 1.379000000000 0.911676000000 0.862500000000 0.422139000000 0.109079000000 0.055624000000 0.025524000000 0.011700000000
0.000000000000 0.000000000000 0.000427000000 -0.000053000000 -0.000148000000 -0.000116000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.039834000000 0.002022000000 0.013597000000 0.005936000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.223209000000 -0.054096000000 -0.078190000000 -0.109862000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.176000000000 -0.021890000000 0.071838000000 0.022529000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.486061000000 0.473828000000 0.156334000000 0.762558000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.774400000000 -1.292596000000 -0.336043000000 -3.366889000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.502728000000 0.233755000000 -0.347266000000 3.730538000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.037403000000 2.518512000000 0.305806000000 -1.210909000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.014645000000 -1.782221000000 0.621111000000 -1.212723000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
18.871300000000 11.792900000000 4.715290000000 2.147000000000 1.255300000000 0.645600000000 0.635023000000 0.317595000000 0.141054000000 0.060494000000 0.025630000000 0.010900000000
0.000000000000 0.000000000000 -0.001383000000 -0.000054000000 0.000269000000 -0.000102000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.020710000000 -0.007712000000 -0.014750000000 -0.005079000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.167706000000 0.075866000000 0.141937000000 0.051321000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.418125000000 -0.226657000000 -0.517321000000 -0.154144000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.474164000000 -0.303497000000 -0.717940000000 -0.192781000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.223734000000 -0.046738000000 1.314894000000 -0.063147000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.030689000000 0.678035000000 0.489429000000 0.341208000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000628000000 0.452885000000 -1.038951000000 0.575785000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
20.898500000000 5.601340000000 1.997900000000 1.938050000000 0.977512000000 0.603500000000 0.469796000000 0.217905000000 0.096917000000 0.040356000000 0.016800000000
0.000000000000 0.000000000000 0.001239000000 0.001829000000 -0.001319000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.009137000000 -0.013451000000 0.009645000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.097418000000 0.232237000000 -0.123706000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.264025000000 0.541576000000 -0.324032000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.352039000000 -0.109809000000 -0.321703000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.318919000000 -0.882696000000 0.156504000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.190590000000 0.142990000000 0.562430000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.109300000000 0.772400000000 0.265200000000 0.091100000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.660000000000 0.590600000000 0.210100000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Nb:aug-cc-pwCVQZ-PP
Peterson's correlation consistent ECP basis set
6
0 1 2 3 4 5
9 9 8 5 4 3
17 14 13 5 4 3
5729.360000000000 898.757000000000 203.154000000000 29.082100000000 18.159600000000 11.342000000000 4.224540000000 2.638170000000 1.538000000000 1.150990000000 0.962100000000 0.625000000000 0.324481000000 0.114137000000 0.052423000000 0.023904000000 0.010900000000
0.000000000000 0.000000000000 0.000008000000 -0.000004000000 -0.000008000000 -0.000003000000 -0.000020000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000052000000 -0.000046000000 -0.000058000000 -0.000017000000 0.000050000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000216000000 -0.000085000000 -0.000226000000 -0.000075000000 -0.000992000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.007396000000 -0.007692000000 -0.007416000000 -0.002252000000 0.026476000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.055251000000 0.046028000000 0.053912000000 0.017242000000 -0.067228000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.163258000000 -0.122260000000 -0.166754000000 -0.052863000000 -0.018033000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.372149000000 0.338253000000 0.502901000000 0.136355000000 0.108103000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.282757000000 0.070110000000 0.266262000000 0.084541000000 1.565300000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.484058000000 -0.271655000000 -1.500759000000 -0.191260000000 -6.739856000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.633339000000 -1.479819000000 -1.528537000000 -0.329630000000 7.976092000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.234395000000 1.043644000000 4.208508000000 -0.209736000000 -2.560372000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.013246000000 1.751288000000 -2.657495000000 0.353795000000 -2.931165000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.000775000000 -1.225567000000 -0.183600000000 0.649566000000 4.773539000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
138.460000000000 9.312380000000 5.820150000000 3.058960000000 2.316000000000 1.590270000000 0.880800000000 0.836138000000 0.436032000000 0.216716000000 0.101883000000 0.047387000000 0.021748000000 0.010000000000
0.000000000000 0.000000000000 0.000087000000 -0.000043000000 -0.000073000000 -0.000029000000 -0.000102000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.046085000000 -0.021077000000 -0.039057000000 -0.014386000000 -0.063037000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.134772000000 0.063896000000 0.119881000000 0.043813000000 0.195360000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.105335000000 0.046695000000 0.086422000000 0.030287000000 0.187190000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.274776000000 -0.144956000000 -0.289142000000 -0.096309000000 -0.902912000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.479236000000 -0.274254000000 -0.805200000000 -0.183703000000 -1.065585000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.337573000000 -0.237599000000 0.295395000000 -0.149695000000 3.026500000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.094158000000 0.295260000000 1.418536000000 0.103156000000 -1.424622000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.006233000000 0.670866000000 -0.520957000000 0.439642000000 -1.125793000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001469000000 0.235677000000 -0.661544000000 0.478587000000 1.256667000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
55.524300000000 15.843000000000 5.792060000000 2.371900000000 2.177680000000 1.220900000000 0.822600000000 0.644577000000 0.327811000000 0.160918000000 0.076131000000 0.033911000000 0.015100000000
0.000000000000 0.000000000000 0.000180000000 0.000356000000 -0.000548000000 -0.000221000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001565000000 0.002339000000 -0.003007000000 -0.001660000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.010036000000 -0.015945000000 0.022994000000 0.010887000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.058518000000 0.141971000000 -0.248766000000 -0.075949000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.189793000000 0.410956000000 -0.751327000000 -0.232704000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.294509000000 0.321038000000 0.505570000000 -0.341599000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.317479000000 -0.598947000000 1.150916000000 -0.122267000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.252438000000 -0.608458000000 -1.190978000000 0.332842000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.131620000000 0.461085000000 -0.285097000000 0.502708000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.973000000000 1.256100000000 0.530700000000 0.183500000000 0.063400000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.001500000000 0.901900000000 0.331800000000 0.122100000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.822400000000 0.673200000000 0.248700000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Nb:aug-cc-pwCV5Z-PP
Peterson's correlation consistent ECP basis set
7
0 1 2 3 4 5 6
10 10 9 6 5 4 3
19 16 14 6 5 4 3
16724.400000000001 2802.570000000000 620.606000000000 169.994000000000 28.909100000000 17.989000000000 11.081000000000 4.508410000000 2.774040000000 1.278580000000 0.931000000000 0.710482000000 0.582000000000 0.371244000000 0.153762000000 0.079943000000 0.039049000000 0.019234000000 0.009500000000
0.000000000000 0.000000000000 0.000002000000 -0.000002000000 -0.000001000000 -0.000001000000 0.000001000000 0.000005000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000013000000 -0.000013000000 -0.000008000000 -0.000005000000 0.000037000000 0.000024000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000069000000 -0.000086000000 -0.000052000000 -0.000023000000 -0.000034000000 0.000197000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000218000000 -0.000183000000 -0.000122000000 -0.000077000000 0.000894000000 0.000322000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.006677000000 -0.008135000000 -0.005029000000 -0.002008000000 -0.013332000000 0.019324000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.052434000000 0.056598000000 0.035971000000 0.016313000000 0.017335000000 -0.127233000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.168524000000 -0.181464000000 -0.114467000000 -0.054657000000 0.095454000000 0.412608000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.307140000000 0.439551000000 0.252574000000 0.112323000000 -0.192816000000 -1.335140000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.365648000000 0.337023000000 0.202551000000 0.117130000000 -1.430222000000 -0.668147000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.357750000000 -0.913654000000 -0.262426000000 -0.144441000000 4.956271000000 10.466618000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.667781000000 -2.396825000000 -1.175445000000 -0.310562000000 -3.005502000000 -18.016704000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.321988000000 3.939054000000 0.194783000000 -0.272399000000 -3.362040000000 14.247688000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.028809000000 -0.105611000000 1.881474000000 0.100535000000 7.784436000000 -7.414989000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.003206000000 -2.937352000000 -0.148758000000 0.528596000000 -6.432670000000 1.676807000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.002863000000 1.446550000000 -0.936528000000 0.492676000000 1.011080000000 2.552866000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
94.574000000000 16.545100000000 10.335300000000 6.455680000000 3.781850000000 2.337000000000 1.510090000000 1.176400000000 0.852913000000 0.470551000000 0.252507000000 0.127712000000 0.065458000000 0.033764000000 0.017155000000 0.008700000000
0.000000000000 0.000000000000 0.000142000000 -0.000066000000 0.000251000000 -0.000115000000 -0.000184000000 -0.000046000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.003123000000 0.001399000000 -0.004320000000 0.002302000000 0.004005000000 0.000976000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.043724000000 -0.020286000000 0.089956000000 -0.035733000000 -0.058550000000 -0.013915000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.086659000000 0.042391000000 -0.221247000000 0.075234000000 0.121340000000 0.029285000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.124244000000 0.055216000000 -0.311013000000 0.108019000000 0.211075000000 0.036439000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.259950000000 -0.140704000000 3.055313000000 -0.297028000000 -0.936012000000 -0.094125000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.435249000000 -0.244430000000 -3.034075000000 -0.699776000000 -1.053312000000 -0.162913000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.335118000000 -0.244642000000 -1.719045000000 0.009057000000 2.730607000000 -0.153228000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.121581000000 0.147268000000 5.166429000000 1.370475000000 -0.340250000000 0.036176000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.015747000000 0.584220000000 -4.119542000000 0.111348000000 -2.038974000000 0.311025000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001682000000 0.394258000000 0.993746000000 -0.857366000000 1.066218000000 0.452368000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000140000000 0.065168000000 0.467099000000 -0.192289000000 0.352906000000 0.298823000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
112.084000000000 33.771400000000 12.475100000000 6.329390000000 2.922000000000 2.021440000000 1.148400000000 1.123280000000 0.599181000000 0.309894000000 0.154709000000 0.074091000000 0.033233000000 0.014900000000
0.000000000000 0.000000000000 0.000042000000 0.000057000000 -0.000069000000 -0.000042000000 0.000236000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000344000000 0.000723000000 -0.001095000000 -0.000438000000 0.000770000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.002214000000 0.002933000000 -0.003853000000 -0.002212000000 0.010992000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.009751000000 -0.014630000000 0.021540000000 0.010300000000 -0.048955000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.076119000000 0.182769000000 -0.329037000000 -0.098130000000 0.908751000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.203531000000 0.432353000000 -0.737097000000 -0.248967000000 0.246558000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.293009000000 0.234391000000 0.734552000000 -0.329523000000 -2.462681000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.305944000000 -0.632273000000 0.980702000000 -0.085872000000 2.361638000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.241142000000 -0.555009000000 -1.260309000000 0.347366000000 -0.301416000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.125314000000 0.484024000000 -0.161517000000 0.490295000000 -1.184304000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.520900000000 2.021800000000 0.904200000000 0.404400000000 0.146700000000 0.053200000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.354400000000 1.207600000000 0.619400000000 0.227500000000 0.083500000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.253400000000 1.085000000000 0.402200000000 0.149100000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.086500000000 0.795200000000 0.303100000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Nb:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 3 2
7 6 5
6.566301000000 4.586438000000 3.753770000000 0.841877174370 0.381606661770 0.085819911368 0.032702330370
-0.949179078660 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.573637288300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.363804229810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.070063000000 2.237964000000 0.808019696710 0.357833434320 0.138200852830 0.036000000000
-0.510251158810 0.000000000000 0.000000000000
0.535705980170 0.000000000000 0.000000000000
0.631022163510 0.000000000000 0.000000000000
0.302059089420 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
4.617097586700 1.566343848000 0.669524258260 0.271409468670 0.100544265920
-0.013574476955 0.000000000000
0.203743104960 0.000000000000
0.429974531050 0.000000000000
0.417997548476 0.000000000000
0.000000000000 1.000000000000
Nb:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 3 2 1
7 6 5 1
6.566301000000 4.586438000000 3.753770000000 0.841877174370 0.381606661770 0.085819911368 0.032702330370
-0.949179078660 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.573637288300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.363804229810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.070063000000 2.237964000000 0.808019696710 0.357833434320 0.138200852830 0.036000000000
-0.510251158810 0.000000000000 0.000000000000
0.535705980170 0.000000000000 0.000000000000
0.631022163510 0.000000000000 0.000000000000
0.302059089420 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
4.617097586700 1.566343848000 0.669524258260 0.271409468670 0.100544265920
-0.013574476955 0.000000000000
0.203743104960 0.000000000000
0.429974531050 0.000000000000
0.417997548476 0.000000000000
0.000000000000 1.000000000000
0.522700000000
1.000000000000
Nb:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 3 1
7 7 5 1
12.000000000000 10.500000000000 3.927606285400 0.859765432580 0.390740875050 0.086387259879 0.032906200326
-0.202195075300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.336401059390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.205628564600 4.867963212500 1.244215579200 0.603905903120 0.279676755530 0.090000000000 0.030000000000
0.043347689874 0.000000000000 0.000000000000 0.000000000000
-0.213024792330 0.000000000000 0.000000000000 0.000000000000
0.481021271360 0.000000000000 0.000000000000 0.000000000000
0.539178589600 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.617097586700 1.566343848000 0.669524258260 0.271409468670 0.100544265920
-0.013574476955 0.000000000000 0.000000000000
0.203743104960 0.000000000000 0.000000000000
0.429974531050 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.522700000000
1.000000000000
Nb:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 4 3 2 1
7 7 5 2 1
12.000000000000 10.500000000000 3.927606285400 0.859765432580 0.390740875050 0.086387259879 0.032906200326
-0.202195075300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.336401059390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.205628564600 4.867963212500 1.244215579200 0.603905903120 0.279676755530 0.090000000000 0.030000000000
0.043347689874 0.000000000000 0.000000000000 0.000000000000
-0.213024792330 0.000000000000 0.000000000000 0.000000000000
0.481021271360 0.000000000000 0.000000000000 0.000000000000
0.539178589600 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.617097586700 1.566343848000 0.669524258260 0.271409468670 0.100544265920
-0.013574476955 0.000000000000 0.000000000000
0.203743104960 0.000000000000 0.000000000000
0.429974531050 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.918010000000 0.258200000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.468290000000
1.000000000000
Nb:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 1
8 8 7 3 1
13.500000000000 12.200000000000 3.716927405100 0.906524880580 0.415776060510 0.110425113030 0.062821821279 0.028016289999
-0.324106069010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.447733337720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.309809172500 4.817868297500 1.363283838000 0.906475261510 0.500895630750 0.227932794370 0.060000000000 0.020600000000
0.073705483583 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.382344566570 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.549878218380 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.619310358080 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.364404474000 5.368038585500 1.658608906700 0.781214613960 0.348742348030 0.148445405320 0.059334919015
0.002641352698 0.000000000000 0.000000000000 0.000000000000
-0.020806369564 0.000000000000 0.000000000000 0.000000000000
0.245556370530 0.000000000000 0.000000000000 0.000000000000
0.536514996440 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.536050000000 0.522700000000 0.177870000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.468290000000
1.000000000000
Nb:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 2
8 8 7 3 2
13.500000000000 12.200000000000 3.716927405100 0.906524880580 0.415776060510 0.110425113030 0.062821821279 0.028016289999
-0.324106069010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.447733337720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.309809172500 4.817868297500 1.363283838000 0.906475261510 0.500895630750 0.227932794370 0.060000000000 0.020600000000
0.073705483583 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.382344566570 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.549878218380 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.619310358080 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.364404474000 5.368038585500 1.658608906700 0.781214613960 0.348742348030 0.148445405320 0.059334919015
0.002641352698 0.000000000000 0.000000000000 0.000000000000
-0.020806369564 0.000000000000 0.000000000000 0.000000000000
0.245556370530 0.000000000000 0.000000000000 0.000000000000
0.536514996440 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.536050000000 0.522700000000 0.177870000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.783180000000 0.264640000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:def2-SVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 4 2 1
7 7 5 1
6.566301000000 4.586438000000 3.753770000000 0.841877174370 0.381606661770 0.085819911368 0.032702330370
-0.949179078660 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.573637288300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.363804229810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.070063000000 2.237964000000 0.808019696710 0.357833434320 0.138200852830 0.036000000000 0.070500000000
-0.510251158810 0.000000000000 0.000000000000 0.000000000000
0.535705980170 0.000000000000 0.000000000000 0.000000000000
0.631022163510 0.000000000000 0.000000000000 0.000000000000
0.302059089420 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.617097586700 1.566343848000 0.669524258260 0.271409468670 0.100544265920
-0.013574476955 0.000000000000
0.203743104960 0.000000000000
0.429974531050 0.000000000000
0.417997548476 0.000000000000
0.000000000000 1.000000000000
0.522700000000
1.000000000000
Nb:def2-TZVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 3 1
7 7 5 1
12.000000000000 10.500000000000 3.927606285400 0.859765432580 0.390740875050 0.086387259879 0.032906200326
-0.202195075300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.336401059390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.205628564600 4.867963212500 1.244215579200 0.603905903120 0.279676755530 0.090000000000 0.030000000000
0.043347689874 0.000000000000 0.000000000000 0.000000000000
-0.213024792330 0.000000000000 0.000000000000 0.000000000000
0.481021271360 0.000000000000 0.000000000000 0.000000000000
0.539178589600 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.617097586700 1.566343848000 0.669524258260 0.271409468670 0.100544265920
-0.013574476955 0.000000000000 0.000000000000
0.203743104960 0.000000000000 0.000000000000
0.429974531050 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.522700000000
1.000000000000
Nb:def2-TZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 4 3 2 1
7 7 5 2 1
12.000000000000 10.500000000000 3.927606285400 0.859765432580 0.390740875050 0.086387259879 0.032906200326
-0.202195075300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.336401059390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.205628564600 4.867963212500 1.244215579200 0.603905903120 0.279676755530 0.090000000000 0.030000000000
0.043347689874 0.000000000000 0.000000000000 0.000000000000
-0.213024792330 0.000000000000 0.000000000000 0.000000000000
0.481021271360 0.000000000000 0.000000000000 0.000000000000
0.539178589600 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.617097586700 1.566343848000 0.669524258260 0.271409468670 0.100544265920
-0.013574476955 0.000000000000 0.000000000000
0.203743104960 0.000000000000 0.000000000000
0.429974531050 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.918010000000 0.258200000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.468290000000
1.000000000000
Nb:def2-QZVPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 1
8 8 7 3 1
13.500000000000 12.200000000000 3.716927405100 0.906524880580 0.415776060510 0.110425113030 0.062821821279 0.028016289999
-0.324106069010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.447733337720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.309809172500 4.817868297500 1.363283838000 0.906475261510 0.500895630750 0.227932794370 0.060000000000 0.020600000000
0.073705483583 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.382344566570 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.549878218380 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.619310358080 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.364404474000 5.368038585500 1.658608906700 0.781214613960 0.348742348030 0.148445405320 0.059334919015
0.002641352698 0.000000000000 0.000000000000 0.000000000000
-0.020806369564 0.000000000000 0.000000000000 0.000000000000
0.245556370530 0.000000000000 0.000000000000 0.000000000000
0.536514996440 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.536050000000 0.522700000000 0.177870000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.468290000000
1.000000000000
Nb:def2-QZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 2
8 8 7 3 2
13.500000000000 12.200000000000 3.716927405100 0.906524880580 0.415776060510 0.110425113030 0.062821821279 0.028016289999
-0.324106069010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.447733337720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.309809172500 4.817868297500 1.363283838000 0.906475261510 0.500895630750 0.227932794370 0.060000000000 0.020600000000
0.073705483583 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.382344566570 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.549878218380 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.619310358080 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.364404474000 5.368038585500 1.658608906700 0.781214613960 0.348742348030 0.148445405320 0.059334919015
0.002641352698 0.000000000000 0.000000000000 0.000000000000
-0.020806369564 0.000000000000 0.000000000000 0.000000000000
0.245556370530 0.000000000000 0.000000000000 0.000000000000
0.536514996440 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.536050000000 0.522700000000 0.177870000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.783180000000 0.264640000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:LANL2DZ
Hay and Wadt's LANL2DZ Gaussian basis set
3
0 1 2
3 3 2
5 6 4
2.182000000000 1.209000000000 0.416500000000 0.145400000000 0.039200000000
-0.884614400000 0.779028700000 0.000000000000
1.103377500000 -1.075278800000 0.000000000000
0.629877600000 -1.150601400000 0.000000000000
0.000000000000 0.996915500000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
4.519000000000 0.940600000000 0.349200000000 0.410600000000 0.075200000000 0.024700000000
-0.081730300000 0.000000000000 0.000000000000
0.699511500000 0.000000000000 0.000000000000
0.398099600000 0.000000000000 0.000000000000
0.000000000000 -0.121217600000 0.000000000000
0.000000000000 1.048047700000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.466000000000 0.993800000000 0.335000000000 0.102400000000
0.031598300000 0.000000000000
0.483430600000 0.000000000000
0.616489300000 0.000000000000
0.000000000000 1.000000000000
Nb:aug-cc-pwCVDZ-PP-RI
Hattig's auxiliary basis set
6
0 1 2 3 4 5
10 10 9 9 7 4
10 10 9 9 7 4
8.613860000000 6.574340000000 4.012070000000 1.905450000000 1.024500000000 0.654933000000 0.392199000000 0.164381000000 0.073118000000 0.031886000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.600290000000 4.096500000000 3.054940000000 1.665220000000 0.940154000000 0.525751000000 0.337638000000 0.155599000000 0.072623000000 0.033895000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.813830000000 4.892730000000 2.329170000000 1.695080000000 0.793639000000 0.530497000000 0.223788000000 0.095037000000 0.041638000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
7.771880000000 4.924880000000 2.311580000000 1.238380000000 0.716376000000 0.407780000000 0.207035000000 0.094843000000 0.043464000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.427590000000 2.496630000000 1.210500000000 0.793993000000 0.310173000000 0.129815000000 0.056277000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.527470000000 1.378800000000 0.715031000000 0.274169000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
Nb:aug-cc-pwCVTZ-PP-RI
Hattig's auxiliary basis set
7
0 1 2 3 4 5 6
12 12 11 10 9 6 4
12 12 11 10 9 6 4
21.772200000000 5.918540000000 3.887090000000 3.040720000000 2.316240000000 0.976138000000 0.657149000000 0.421540000000 0.236966000000 0.113913000000 0.059968000000 0.031564000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
13.045500000000 7.324480000000 4.377440000000 2.998020000000 1.501690000000 0.899482000000 0.602625000000 0.371028000000 0.203602000000 0.103593000000 0.055527000000 0.029766000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
7.534080000000 5.620550000000 3.303180000000 1.833000000000 1.409500000000 0.773668000000 0.485190000000 0.281804000000 0.143433000000 0.073341000000 0.037480000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.317760000000 4.483370000000 2.926930000000 1.840600000000 1.029250000000 0.572026000000 0.297371000000 0.146786000000 0.075452000000 0.038804000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
7.093530000000 3.183170000000 2.338560000000 1.450290000000 0.900950000000 0.488741000000 0.212147000000 0.101952000000 0.049511000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.802920000000 2.621180000000 1.584030000000 0.972220000000 0.442130000000 0.190509000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.606300000000 1.760730000000 0.866256000000 0.364753000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
Nb:aug-cc-pwCVQZ-PP-RI
Hattig's auxiliary basis set
8
0 1 2 3 4 5 6 7
13 13 12 11 11 8 6 4
13 13 12 11 11 8 6 4
22.527300000000 9.214720000000 6.228040000000 3.874820000000 2.915420000000 2.033460000000 0.924579000000 0.617312000000 0.426390000000 0.211336000000 0.107901000000 0.057357000000 0.032570000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
8.005000000000 6.175210000000 4.121630000000 2.649820000000 1.913290000000 1.064860000000 0.657161000000 0.344590000000 0.167038000000 0.085769000000 0.048150000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
8.054870000000 4.692960000000 2.812340000000 1.766890000000 1.089060000000 0.673327000000 0.316042000000 0.142617000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.541890000000 2.837280000000 1.899940000000 1.166600000000 0.524868000000 0.230481000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.753810000000 1.982530000000 0.959067000000 0.408748000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
Nb:aug-cc-pwCV5Z-PP-RI
Hattig's auxiliary basis set
9
0 1 2 3 4 5 6 7 8
14 14 13 12 12 9 7 5 4
14 14 13 12 12 9 7 5 4
26.696600000000 12.433300000000 7.033620000000 4.426500000000 2.744850000000 1.801180000000 1.087940000000 0.714457000000 0.420292000000 0.231102000000 0.144828000000 0.086175000000 0.046410000000 0.024995000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
18.525400000000 8.910470000000 6.165150000000 4.396300000000 2.956660000000 1.868140000000 1.243200000000 0.865924000000 0.471326000000 0.259830000000 0.148680000000 0.087398000000 0.047915000000 0.026271000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
12.223400000000 5.979990000000 3.079770000000 2.289910000000 1.381410000000 0.877472000000 0.539449000000 0.261219000000 0.123957000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.660310000000 3.173290000000 2.039480000000 1.333320000000 0.853748000000 0.375341000000 0.170954000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.888400000000 2.170720000000 1.263640000000 0.611766000000 0.263423000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.093670000000 2.248250000000 1.099650000000 0.473460000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
Nb:def2-SV(P)-RI
Weigend's auxiliary basis set
5
0 1 2 3 4
8 6 6 3 2
8 7 6 5 4
5.380870780000 3.518163420000 2.007150960000 1.014725310000 0.546415590000 0.304420140000 0.156510850000 0.067227110000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.035124770000 3.807328310000 1.917985500000 1.024774620000 0.497609320000 0.197096410000 0.079062680000
-0.247968770000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.695010100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.871606580000 2.263079220000 1.371033940000 0.548962620000 0.355749650000 0.150931250000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.601005340000 2.079840920000 1.013161920000 0.454566940000 0.195468290000
-0.386522220000 0.000000000000 0.000000000000
1.989265790000 0.000000000000 0.000000000000
0.828078680000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.307969100000 1.687959520000 0.521928920000 0.290927440000
0.423431110000 0.000000000000
2.005297850000 0.000000000000
0.625269910000 0.000000000000
0.000000000000 1.000000000000
Nb:def2-SVP-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
8 7 6 5 3 1
8 7 6 5 3 1
4.453460000000 2.822700000000 2.361430000000 1.407580000000 0.394309000000 0.116609000000 0.077342800000 0.038606800000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
8.989970000000 5.025770000000 1.644970000000 1.038350000000 0.268497000000 0.150666000000 0.113857000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.775350000000 2.335020000000 1.147700000000 0.620669000000 0.244016000000 0.151880000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.992420000000 1.292770000000 0.392856000000 0.268606000000 0.127380000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.051420000000 1.044960000000 0.220167000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.969242000000
1.000000000000
Nb:def2-TZVP-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
8 7 6 5 3 2
8 7 6 5 3 2
4.165380000000 2.641350000000 2.238170000000 1.435040000000 0.475572000000 0.116778000000 0.075884900000 0.038192400000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.495270000000 4.650350000000 2.150620000000 0.782919000000 0.566590000000 0.190388000000 0.102695000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.667510000000 2.973500000000 1.386670000000 0.775456000000 0.180567000000 0.151703000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.767900000000 1.107200000000 0.467391000000 0.268730000000 0.133076000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.561820000000 0.721545000000 0.240893000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.352530000000 0.723199000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:def2-TZVPP-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
8 7 6 5 4 3 1
8 7 6 5 4 3 1
6.050990000000 3.167270000000 2.180770000000 1.107990000000 0.602242000000 0.202351000000 0.129511000000 0.073234900000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.520540000000 4.193790000000 1.804030000000 0.934291000000 0.356332000000 0.198501000000 0.098790400000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.767580000000 2.761930000000 1.232210000000 0.823521000000 0.269926000000 0.181032000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.679900000000 1.891100000000 0.694010000000 0.334922000000 0.168300000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.759890000000 0.930468000000 0.381974000000 0.216211000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.639990000000 0.832989000000 0.455243000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.830691000000
1.000000000000
Nb:def2-QZVPP-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
10 9 8 7 5 5 2
10 9 8 7 5 5 2
3.975930000000 3.187270000000 2.312950000000 1.101990000000 0.530576000000 0.278851000000 0.162754000000 0.071805700000 0.037937300000 0.019915100000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.034380000000 3.897210000000 2.507060000000 1.208130000000 0.604406000000 0.347130000000 0.158447000000 0.057851500000 0.026998100000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.316690000000 2.499990000000 1.719390000000 0.818604000000 0.488579000000 0.199969000000 0.125784000000 0.062200300000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.888060000000 2.324680000000 1.203060000000 0.712764000000 0.393045000000 0.196974000000 0.098014600000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.230090000000 1.252870000000 0.586625000000 0.307794000000 0.139231000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.445290000000 1.458380000000 0.783411000000 0.365504000000 0.139921000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.335540000000 0.461390000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:def2-SVPD-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
9 8 7 5 3 1
9 8 7 5 3 1
4.453460000000 2.822700000000 2.361430000000 1.407580000000 0.394309000000 0.116609000000 0.077342800000 0.038606800000 0.016040000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
8.989970000000 5.025770000000 1.644970000000 1.038350000000 0.268497000000 0.150666000000 0.113857000000 0.067987700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.775350000000 2.335020000000 1.147700000000 0.620669000000 0.244016000000 0.151880000000 0.077027900000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.992420000000 1.292770000000 0.392856000000 0.268606000000 0.127380000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.051420000000 1.044960000000 0.220167000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.969242000000
1.000000000000
Nb:def2-TZVPD-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
8 7 6 5 3 2
8 7 6 5 3 2
4.165380000000 2.641350000000 2.238170000000 1.435040000000 0.475572000000 0.116778000000 0.075884900000 0.038192400000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.495270000000 4.650350000000 2.150620000000 0.782919000000 0.566590000000 0.190388000000 0.102695000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.667510000000 2.973500000000 1.386670000000 0.775456000000 0.180567000000 0.151703000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.767900000000 1.107200000000 0.467391000000 0.268730000000 0.133076000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.561820000000 0.721545000000 0.240893000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.352530000000 0.723199000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:def2-TZVPPD-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
8 7 6 5 4 3 1
8 7 6 5 4 3 1
6.050990000000 3.167270000000 2.180770000000 1.107990000000 0.602242000000 0.202351000000 0.129511000000 0.073234900000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.520540000000 4.193790000000 1.804030000000 0.934291000000 0.356332000000 0.198501000000 0.098790400000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.767580000000 2.761930000000 1.232210000000 0.823521000000 0.269926000000 0.181032000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.679900000000 1.891100000000 0.694010000000 0.334922000000 0.168300000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.759890000000 0.930468000000 0.381974000000 0.216211000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.639990000000 0.832989000000 0.455243000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.830691000000
1.000000000000
Nb:def2-QZVPPD-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
10 9 8 7 5 5 2
10 9 8 7 5 5 2
3.975930000000 3.187270000000 2.312950000000 1.101990000000 0.530576000000 0.278851000000 0.162754000000 0.071805700000 0.037937300000 0.019915100000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.034380000000 3.897210000000 2.507060000000 1.208130000000 0.604406000000 0.347130000000 0.158447000000 0.057851500000 0.026998100000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.316690000000 2.499990000000 1.719390000000 0.818604000000 0.488579000000 0.199969000000 0.125784000000 0.062200300000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.888060000000 2.324680000000 1.203060000000 0.712764000000 0.393045000000 0.196974000000 0.098014600000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.230090000000 1.252870000000 0.586625000000 0.307794000000 0.139231000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.445290000000 1.458380000000 0.783411000000 0.365504000000 0.139921000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.335540000000 0.461390000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:def2-QZVPP-RI-JK
Weigend's Coulomb/exchange fitting basis set
7
0 1 2 3 4 5 6
11 10 9 8 6 3 2
13 12 10 9 6 3 2
10.445925700000 6.445876500000 3.977633300000 2.454564700000 1.514713500000 0.934742500000 0.576843900000 0.355982500000 0.219685900000 0.135574600000 0.083667400000 0.051634000000 0.031865100000
0.069295718700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.541934069600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.837559292000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
51.649358200000 28.684304200000 15.930588100000 8.847621700000 4.913915400000 2.729193600000 1.515813200000 0.841900700000 0.467604900000 0.259716400000 0.144251700000 0.080120400000
0.006387625300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.034242154100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.183481954200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.982405743900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.419079000000 9.674067300000 5.372815700000 2.984025500000 1.657332500000 0.920496500000 0.511256500000 0.283960800000 0.157717500000 0.087599500000
0.028374136500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.232324779300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.853057597500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.466382719100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
15.115294700000 8.021789100000 4.257309500000 2.149545000000 1.140840500000 0.605491900000 0.321322900000 0.162244600000 0.086100600000
0.022459531200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.080554868500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.055579057100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.761543794600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.640287825800 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.794828400000 2.270553800000 1.082399300000 0.518470900000 0.249066200000 0.119763300000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.660189255900 1.182332117700 0.525492400000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.875346869100 0.636088500000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Nb:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
5
0 1 2 3 4
8 5 5 2 3
11 5 5 3 3
23.609751000000 12.997151700000 7.645383100000 4.208778200000 2.542236300000 1.556153600000 0.915384400000 0.465360300000 0.204567100000 0.111240500000 0.068782000000
0.091248000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.836856200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
2.752892500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-3.538089600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.155031600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 2.396630000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.296150900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.438093400000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.121876300000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.016033100000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002804400000
5.946220400000 2.062485800000 0.705339200000 0.239199700000 0.080893800000
0.013078000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.037289400000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.038444000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.009977300000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000352200000
2.744928200000 1.166002400000 0.488343000000 0.202817800000 0.084000000000
0.004613200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.036883300000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.000656700000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 -0.001969100000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000116100000
1.376132600000 0.611573400000 0.275559300000
-0.016475000000 0.000000000000
0.008717000000 0.000000000000
0.000000000000 0.001352900000
1.811951800000 0.667893000000 0.244649400000
0.017415600000 0.000000000000 0.000000000000
0.000000000000 0.008965300000 0.000000000000
0.000000000000 0.000000000000 0.002451700000
Nb:def2-ECP-28
Stuttgart-Koeln ECP
*
NCORE = 28 LMAX =3
f-ul
-22.929549960000 2 8.490000000000
-3.666309860000 2 4.250000000000
s-ul
165.179143490000 2 8.900000000000
21.992974370000 2 4.430000000000
22.929549960000 2 8.490000000000
3.666309860000 2 4.250000000000
p-ul
111.794414450000 2 7.770000000000
16.633483260000 2 3.960000000000
22.929549960000 2 8.490000000000
3.666309860000 2 4.250000000000
d-ul
38.112248800000 2 6.050000000000
8.039167270000 2 2.840000000000
22.929549960000 2 8.490000000000
3.666309860000 2 4.250000000000
*
Nb:LANL2DZ-ECP-28
LANL2DZ ECP
*
NCORE = 28 LMAX =3
f-ul
-0.044740100000 0 342.963840500000
-20.053510000000 1 139.930801400000
-103.724402100000 2 43.352340500000
-41.045916500000 2 12.444853300000
-4.204621900000 2 4.320483700000
s-ul
2.796466900000 0 112.863061700000
42.884578600000 1 22.967867600000
75.187696600000 2 4.934067300000
p-ul
4.946184600000 0 63.680196300000
24.831637600000 1 23.091242900000
137.918329200000 2 24.428364700000
50.977847100000 2 4.231009000000
d-ul
3.006405900000 0 99.335963600000
25.534745800000 1 64.058647200000
178.959745200000 2 37.089101100000
92.957749000000 2 12.070857400000
18.474425600000 2 3.157532300000
*
Nb:MCDHF-ECP-28
Stuttgart-Koeln MCDFH ECP
*
NCORE = 28 LMAX =4
g-ul
0.000000000000 2 1.000000000000
s-ul
165.156736000000 2 9.376578000000
21.823951000000 2 4.043572000000
p-ul
37.249284000000 2 8.363609000000
74.507389000000 2 8.166898000000
5.439486000000 2 3.693075000000
10.913252000000 2 3.551047000000
d-ul
15.214549000000 2 6.689108000000
22.833508000000 2 6.537193000000
3.000052000000 2 2.551118000000
4.553734000000 2 2.567896000000
f-ul
-6.281354000000 2 5.568285000000
-8.755644000000 2 5.671372000000
*
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