lukasplevac/easyconfigs-it4i
1
0
Fork 0
mirror of https://code.it4i.cz/sccs/easyconfigs-it4i.git synced 2025-04-08 07:52:11 +01:00
Code Issues Packages Projects Releases Wiki Activity
easyconfigs-it4i/m/MRCC/mrcc_files/2/BASIS/Mo
Lukas Krupcik eb1ea94130 merge master
2024-07-25 10:27:17 +02:00

2491 lines
279 KiB
Plaintext
Executable File
Raw Blame History

Mo:cc-pVDZ-PP
Peterson's correlation consistent ECP basis set
4
0 1 2 3
4 4 3 1
8 7 6 1
106.978000000000 18.882400000000 11.807700000000 4.021180000000 0.956816000000 0.435692000000 0.092518000000 0.034854000000
0.000735000000 -0.000176000000 0.001166000000 0.000000000000
-0.035090000000 0.009332000000 -0.037607000000 0.000000000000
0.147348000000 -0.043811000000 0.125980000000 0.000000000000
-0.583363000000 0.197232000000 -0.475237000000 0.000000000000
0.825635000000 -0.377311000000 1.498983000000 0.000000000000
0.452311000000 -0.293967000000 -0.822345000000 0.000000000000
0.019055000000 0.649833000000 -1.560624000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
11.411800000000 5.245350000000 1.318840000000 0.622983000000 0.279108000000 0.100526000000 0.036277000000
0.025345000000 -0.007022000000 -0.010420000000 0.000000000000
-0.175213000000 0.053339000000 0.079867000000 0.000000000000
0.481272000000 -0.175643000000 -0.262900000000 0.000000000000
0.497261000000 -0.216213000000 -0.365184000000 0.000000000000
0.159555000000 0.067958000000 0.286673000000 0.000000000000
0.007543000000 0.612816000000 0.800258000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.257610000000 2.104620000000 0.958201000000 0.414047000000 0.168450000000 0.062342000000
-0.014761000000 0.015439000000 0.000000000000
0.131982000000 -0.160621000000 0.000000000000
0.347086000000 -0.423229000000 0.000000000000
0.405471000000 -0.192339000000 0.000000000000
0.288058000000 0.531459000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.600700000000
1.000000000000
Mo: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
170.069000000000 16.733800000000 10.458700000000 6.534340000000 3.679350000000 1.001920000000 0.463140000000 0.118727000000 0.059514000000 0.027039000000
0.000453000000 -0.000156000000 -0.000075000000 -0.000298000000 0.000000000000
-0.041380000000 0.013992000000 0.001507000000 0.020969000000 0.000000000000
0.232699000000 -0.080963000000 -0.053674000000 -0.181422000000 0.000000000000
-0.182519000000 0.074454000000 -0.033109000000 0.128533000000 0.000000000000
-0.498318000000 0.158883000000 0.504701000000 0.728870000000 0.000000000000
0.785379000000 -0.341415000000 -1.351593000000 -3.464711000000 0.000000000000
0.501370000000 -0.336674000000 0.307010000000 3.885592000000 0.000000000000
0.035829000000 0.309556000000 2.397326000000 -1.547566000000 0.000000000000
-0.014037000000 0.614997000000 -1.689685000000 -0.761802000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
20.308000000000 12.690700000000 5.119500000000 1.377830000000 0.696824000000 0.347367000000 0.152819000000 0.065049000000 0.027339000000
-0.001514000000 -0.000083000000 -0.000034000000 0.000102000000 0.000000000000
0.022168000000 -0.005447000000 -0.008693000000 -0.015859000000 0.000000000000
-0.174369000000 0.053203000000 0.083114000000 0.153630000000 0.000000000000
0.427943000000 -0.158150000000 -0.249468000000 -0.587386000000 0.000000000000
0.475306000000 -0.191829000000 -0.323530000000 -0.644211000000 0.000000000000
0.217403000000 -0.052449000000 0.015602000000 1.380317000000 0.000000000000
0.028524000000 0.344762000000 0.686439000000 0.338487000000 0.000000000000
0.000461000000 0.569934000000 0.413953000000 -0.996951000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
22.603200000000 6.339140000000 2.177630000000 1.107000000000 0.535372000000 0.248980000000 0.110409000000 0.045377000000
0.001306000000 -0.001341000000 0.002023000000 0.000000000000
-0.012438000000 0.013047000000 -0.020691000000 0.000000000000
0.103512000000 -0.125628000000 0.271422000000 0.000000000000
0.277661000000 -0.343441000000 0.557939000000 0.000000000000
0.358857000000 -0.297897000000 -0.210287000000 0.000000000000
0.309226000000 0.200194000000 -0.872407000000 0.000000000000
0.174036000000 0.567149000000 0.263407000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.220300000000 0.333200000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.732400000000
1.000000000000
Mo: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
6711.230000000000 988.262000000000 216.291000000000 31.161700000000 19.465400000000 12.160300000000 4.517100000000 2.820320000000 1.260280000000 0.680013000000 0.351406000000 0.124746000000 0.056687000000 0.025569000000
0.000008000000 -0.000003000000 -0.000005000000 -0.000009000000 -0.000018000000 0.000000000000
0.000059000000 -0.000019000000 -0.000049000000 -0.000066000000 -0.000017000000 0.000000000000
0.000244000000 -0.000084000000 -0.000113000000 -0.000291000000 -0.000844000000 0.000000000000
0.007751000000 -0.002328000000 -0.007621000000 -0.007257000000 0.012957000000 0.000000000000
-0.057750000000 0.017834000000 0.046643000000 0.055909000000 -0.009949000000 0.000000000000
0.170278000000 -0.054697000000 -0.126031000000 -0.179088000000 -0.123698000000 0.000000000000
-0.398393000000 0.145228000000 0.355069000000 0.562606000000 0.446893000000 0.000000000000
-0.276178000000 0.080581000000 0.078846000000 0.299024000000 1.403953000000 0.000000000000
0.503947000000 -0.198647000000 -0.329210000000 -1.872451000000 -7.784294000000 0.000000000000
0.636817000000 -0.331803000000 -1.462242000000 -0.993348000000 10.285954000000 0.000000000000
0.224681000000 -0.194579000000 1.104747000000 3.956731000000 -4.788494000000 0.000000000000
0.012013000000 0.348310000000 1.642849000000 -2.736833000000 -1.229486000000 0.000000000000
-0.000704000000 0.644111000000 -1.144651000000 -0.007037000000 3.455925000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
152.958000000000 10.045400000000 6.278690000000 3.252900000000 1.756190000000 0.916440000000 0.475210000000 0.234041000000 0.109987000000 0.050900000000 0.023198000000
0.000089000000 -0.000030000000 -0.000046000000 -0.000082000000 -0.000157000000 0.000000000000
0.048658000000 -0.015118000000 -0.023406000000 -0.042566000000 -0.061730000000 0.000000000000
-0.142916000000 0.046237000000 0.071370000000 0.131661000000 0.191273000000 0.000000000000
-0.111924000000 0.032161000000 0.052331000000 0.104192000000 0.303492000000 0.000000000000
0.287255000000 -0.100368000000 -0.160686000000 -0.354087000000 -1.260160000000 0.000000000000
0.488267000000 -0.187828000000 -0.305696000000 -0.823120000000 -0.660169000000 0.000000000000
0.332504000000 -0.141229000000 -0.209695000000 0.469112000000 2.994110000000 0.000000000000
0.087945000000 0.112927000000 0.349844000000 1.306067000000 -1.862863000000 0.000000000000
0.005137000000 0.436549000000 0.642711000000 -0.600521000000 -0.654895000000 0.000000000000
0.001469000000 0.473568000000 0.211302000000 -0.603379000000 1.076641000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
64.019400000000 17.553800000000 6.500160000000 2.404820000000 1.342100000000 0.707823000000 0.360336000000 0.177077000000 0.083665000000 0.037026000000
0.000167000000 -0.000197000000 0.000368000000 -0.000350000000 0.000000000000
0.001653000000 -0.001711000000 0.002285000000 -0.004107000000 0.000000000000
-0.013293000000 0.014269000000 -0.021071000000 0.035967000000 0.000000000000
0.067007000000 -0.082673000000 0.165744000000 -0.293865000000 0.000000000000
0.209129000000 -0.257307000000 0.484847000000 -0.812650000000 0.000000000000
0.309695000000 -0.343421000000 0.211394000000 0.850340000000 0.000000000000
0.313996000000 -0.054800000000 -0.706618000000 0.869025000000 0.000000000000
0.232351000000 0.376531000000 -0.464957000000 -1.323798000000 0.000000000000
0.111934000000 0.479798000000 0.532168000000 0.004948000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.181000000000 0.702600000000 0.226300000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.256800000000 0.400700000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.838400000000
1.000000000000
Mo: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
17946.299999999999 3312.270000000000 681.626000000000 180.162000000000 30.667300000000 19.150900000000 11.894100000000 4.898140000000 3.048850000000 1.398170000000 0.782032000000 0.409074000000 0.170545000000 0.087963000000 0.042610000000 0.020811000000
0.000002000000 -0.000001000000 -0.000001000000 -0.000002000000 0.000001000000 0.000012000000 0.000000000000
0.000014000000 -0.000005000000 -0.000009000000 -0.000015000000 0.000037000000 -0.000023000000 0.000000000000
0.000078000000 -0.000026000000 -0.000058000000 -0.000092000000 -0.000001000000 0.000630000000 0.000000000000
0.000249000000 -0.000087000000 -0.000150000000 -0.000273000000 0.000957000000 -0.001422000000 0.000000000000
0.007115000000 -0.002131000000 -0.005190000000 -0.007474000000 -0.012969000000 0.093380000000 0.000000000000
-0.056488000000 0.017486000000 0.038333000000 0.057988000000 0.011546000000 -0.422416000000 0.000000000000
0.178158000000 -0.057482000000 -0.121175000000 -0.193250000000 0.119269000000 0.913728000000 0.000000000000
-0.306899000000 0.112315000000 0.251910000000 0.443959000000 -0.198171000000 -2.777012000000 0.000000000000
-0.382229000000 0.121513000000 0.228227000000 0.435927000000 -1.680841000000 1.480552000000 0.000000000000
0.363491000000 -0.147456000000 -0.289542000000 -1.206138000000 6.176712000000 8.730416000000 0.000000000000
0.669726000000 -0.309461000000 -1.195411000000 -2.167229000000 -5.012888000000 -17.496308000000 0.000000000000
0.322312000000 -0.263923000000 0.245869000000 3.997128000000 -1.855251000000 15.303329000000 0.000000000000
0.028930000000 0.095213000000 1.794784000000 -0.376749000000 7.083125000000 -9.610495000000 0.000000000000
-0.003173000000 0.512754000000 -0.090017000000 -2.652947000000 -6.368988000000 4.156513000000 0.000000000000
0.002527000000 0.500388000000 -0.912327000000 1.349651000000 1.384804000000 0.951747000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
102.209000000000 18.014900000000 11.253800000000 7.030000000000 4.158310000000 1.648110000000 0.937961000000 0.520057000000 0.279194000000 0.141109000000 0.072055000000 0.036877000000 0.018541000000
0.000149000000 -0.000048000000 -0.000073000000 -0.000123000000 -0.000191000000 -0.000538000000 0.000000000000
-0.003398000000 0.001059000000 0.001595000000 0.002413000000 0.003476000000 0.016644000000 0.000000000000
0.045200000000 -0.014350000000 -0.022046000000 -0.037793000000 -0.059448000000 -0.147929000000 0.000000000000
-0.086246000000 0.029187000000 0.044548000000 0.077336000000 0.120293000000 0.329703000000 0.000000000000
-0.130905000000 0.038344000000 0.061487000000 0.121566000000 0.250713000000 0.278565000000 0.000000000000
0.268023000000 -0.097427000000 -0.155396000000 -0.348925000000 -1.195444000000 -3.747586000000 0.000000000000
0.434723000000 -0.162548000000 -0.265856000000 -0.720134000000 -0.722334000000 4.828537000000 0.000000000000
0.331994000000 -0.147975000000 -0.232927000000 0.137637000000 2.750901000000 -0.392675000000 0.000000000000
0.119678000000 0.038659000000 0.188185000000 1.320823000000 -0.659732000000 -3.772617000000 0.000000000000
0.015274000000 0.303594000000 0.575796000000 0.039032000000 -1.801311000000 3.646461000000 0.000000000000
0.001643000000 0.447350000000 0.374080000000 -0.828420000000 1.038528000000 -1.006515000000 0.000000000000
0.000124000000 0.306565000000 0.063611000000 -0.183863000000 0.323493000000 -0.405545000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
121.694000000000 37.915300000000 13.800100000000 7.034110000000 2.229610000000 1.233260000000 0.658015000000 0.340849000000 0.170237000000 0.081465000000 0.036404000000
0.000043000000 -0.000042000000 0.000056000000 -0.000149000000 0.000382000000 0.000000000000
0.000321000000 -0.000395000000 0.000713000000 -0.000439000000 -0.000209000000 0.000000000000
0.002452000000 -0.002426000000 0.003264000000 -0.007365000000 0.016502000000 0.000000000000
-0.012952000000 0.013653000000 -0.020334000000 0.036935000000 -0.073011000000 0.000000000000
0.086978000000 -0.107485000000 0.219537000000 -0.392706000000 1.166339000000 0.000000000000
0.223047000000 -0.274598000000 0.489654000000 -0.785421000000 -0.335451000000 0.000000000000
0.305744000000 -0.322619000000 0.114629000000 1.145181000000 -2.105247000000 0.000000000000
0.301091000000 -0.019361000000 -0.725356000000 0.558136000000 2.647393000000 0.000000000000
0.221145000000 0.388095000000 -0.402137000000 -1.276579000000 -0.903461000000 0.000000000000
0.106111000000 0.463518000000 0.539456000000 0.082643000000 -0.786559000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.748300000000 1.360100000000 0.493500000000 0.179100000000
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
1.808900000000 0.702800000000 0.273100000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.435900000000 0.498900000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
1.050400000000
1.000000000000
Mo:aug-cc-pVDZ-PP
Peterson's correlation consistent ECP basis set
4
0 1 2 3
5 5 4 2
9 8 7 2
106.978000000000 18.882400000000 11.807700000000 4.021180000000 0.956816000000 0.435692000000 0.092518000000 0.034854000000 0.013100000000
0.000735000000 -0.000176000000 0.001166000000 0.000000000000 0.000000000000
-0.035090000000 0.009332000000 -0.037607000000 0.000000000000 0.000000000000
0.147348000000 -0.043811000000 0.125980000000 0.000000000000 0.000000000000
-0.583363000000 0.197232000000 -0.475237000000 0.000000000000 0.000000000000
0.825635000000 -0.377311000000 1.498983000000 0.000000000000 0.000000000000
0.452311000000 -0.293967000000 -0.822345000000 0.000000000000 0.000000000000
0.019055000000 0.649833000000 -1.560624000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
11.411800000000 5.245350000000 1.318840000000 0.622983000000 0.279108000000 0.100526000000 0.036277000000 0.013100000000
0.025345000000 -0.007022000000 -0.010420000000 0.000000000000 0.000000000000
-0.175213000000 0.053339000000 0.079867000000 0.000000000000 0.000000000000
0.481272000000 -0.175643000000 -0.262900000000 0.000000000000 0.000000000000
0.497261000000 -0.216213000000 -0.365184000000 0.000000000000 0.000000000000
0.159555000000 0.067958000000 0.286673000000 0.000000000000 0.000000000000
0.007543000000 0.612816000000 0.800258000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.257610000000 2.104620000000 0.958201000000 0.414047000000 0.168450000000 0.062342000000 0.023100000000
-0.014761000000 0.015439000000 0.000000000000 0.000000000000
0.131982000000 -0.160621000000 0.000000000000 0.000000000000
0.347086000000 -0.423229000000 0.000000000000 0.000000000000
0.405471000000 -0.192339000000 0.000000000000 0.000000000000
0.288058000000 0.531459000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.600700000000 0.185000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
170.069000000000 16.733800000000 10.458700000000 6.534340000000 3.679350000000 1.001920000000 0.463140000000 0.118727000000 0.059514000000 0.027039000000 0.012300000000
0.000453000000 -0.000156000000 -0.000075000000 -0.000298000000 0.000000000000 0.000000000000
-0.041380000000 0.013992000000 0.001507000000 0.020969000000 0.000000000000 0.000000000000
0.232699000000 -0.080963000000 -0.053674000000 -0.181422000000 0.000000000000 0.000000000000
-0.182519000000 0.074454000000 -0.033109000000 0.128533000000 0.000000000000 0.000000000000
-0.498318000000 0.158883000000 0.504701000000 0.728870000000 0.000000000000 0.000000000000
0.785379000000 -0.341415000000 -1.351593000000 -3.464711000000 0.000000000000 0.000000000000
0.501370000000 -0.336674000000 0.307010000000 3.885592000000 0.000000000000 0.000000000000
0.035829000000 0.309556000000 2.397326000000 -1.547566000000 0.000000000000 0.000000000000
-0.014037000000 0.614997000000 -1.689685000000 -0.761802000000 0.000000000000 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
20.308000000000 12.690700000000 5.119500000000 1.377830000000 0.696824000000 0.347367000000 0.152819000000 0.065049000000 0.027339000000 0.011500000000
-0.001514000000 -0.000083000000 -0.000034000000 0.000102000000 0.000000000000 0.000000000000
0.022168000000 -0.005447000000 -0.008693000000 -0.015859000000 0.000000000000 0.000000000000
-0.174369000000 0.053203000000 0.083114000000 0.153630000000 0.000000000000 0.000000000000
0.427943000000 -0.158150000000 -0.249468000000 -0.587386000000 0.000000000000 0.000000000000
0.475306000000 -0.191829000000 -0.323530000000 -0.644211000000 0.000000000000 0.000000000000
0.217403000000 -0.052449000000 0.015602000000 1.380317000000 0.000000000000 0.000000000000
0.028524000000 0.344762000000 0.686439000000 0.338487000000 0.000000000000 0.000000000000
0.000461000000 0.569934000000 0.413953000000 -0.996951000000 0.000000000000 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
22.603200000000 6.339140000000 2.177630000000 1.107000000000 0.535372000000 0.248980000000 0.110409000000 0.045377000000 0.018600000000
0.001306000000 -0.001341000000 0.002023000000 0.000000000000 0.000000000000
-0.012438000000 0.013047000000 -0.020691000000 0.000000000000 0.000000000000
0.103512000000 -0.125628000000 0.271422000000 0.000000000000 0.000000000000
0.277661000000 -0.343441000000 0.557939000000 0.000000000000 0.000000000000
0.358857000000 -0.297897000000 -0.210287000000 0.000000000000 0.000000000000
0.309226000000 0.200194000000 -0.872407000000 0.000000000000 0.000000000000
0.174036000000 0.567149000000 0.263407000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.220300000000 0.333200000000 0.118600000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.732400000000 0.275100000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
6711.230000000000 988.262000000000 216.291000000000 31.161700000000 19.465400000000 12.160300000000 4.517100000000 2.820320000000 1.260280000000 0.680013000000 0.351406000000 0.124746000000 0.056687000000 0.025569000000 0.011500000000
0.000008000000 -0.000003000000 -0.000005000000 -0.000009000000 -0.000018000000 0.000000000000 0.000000000000
0.000059000000 -0.000019000000 -0.000049000000 -0.000066000000 -0.000017000000 0.000000000000 0.000000000000
0.000244000000 -0.000084000000 -0.000113000000 -0.000291000000 -0.000844000000 0.000000000000 0.000000000000
0.007751000000 -0.002328000000 -0.007621000000 -0.007257000000 0.012957000000 0.000000000000 0.000000000000
-0.057750000000 0.017834000000 0.046643000000 0.055909000000 -0.009949000000 0.000000000000 0.000000000000
0.170278000000 -0.054697000000 -0.126031000000 -0.179088000000 -0.123698000000 0.000000000000 0.000000000000
-0.398393000000 0.145228000000 0.355069000000 0.562606000000 0.446893000000 0.000000000000 0.000000000000
-0.276178000000 0.080581000000 0.078846000000 0.299024000000 1.403953000000 0.000000000000 0.000000000000
0.503947000000 -0.198647000000 -0.329210000000 -1.872451000000 -7.784294000000 0.000000000000 0.000000000000
0.636817000000 -0.331803000000 -1.462242000000 -0.993348000000 10.285954000000 0.000000000000 0.000000000000
0.224681000000 -0.194579000000 1.104747000000 3.956731000000 -4.788494000000 0.000000000000 0.000000000000
0.012013000000 0.348310000000 1.642849000000 -2.736833000000 -1.229486000000 0.000000000000 0.000000000000
-0.000704000000 0.644111000000 -1.144651000000 -0.007037000000 3.455925000000 0.000000000000 0.000000000000
0.000000000000 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
152.958000000000 10.045400000000 6.278690000000 3.252900000000 1.756190000000 0.916440000000 0.475210000000 0.234041000000 0.109987000000 0.050900000000 0.023198000000 0.010600000000
0.000089000000 -0.000030000000 -0.000046000000 -0.000082000000 -0.000157000000 0.000000000000 0.000000000000
0.048658000000 -0.015118000000 -0.023406000000 -0.042566000000 -0.061730000000 0.000000000000 0.000000000000
-0.142916000000 0.046237000000 0.071370000000 0.131661000000 0.191273000000 0.000000000000 0.000000000000
-0.111924000000 0.032161000000 0.052331000000 0.104192000000 0.303492000000 0.000000000000 0.000000000000
0.287255000000 -0.100368000000 -0.160686000000 -0.354087000000 -1.260160000000 0.000000000000 0.000000000000
0.488267000000 -0.187828000000 -0.305696000000 -0.823120000000 -0.660169000000 0.000000000000 0.000000000000
0.332504000000 -0.141229000000 -0.209695000000 0.469112000000 2.994110000000 0.000000000000 0.000000000000
0.087945000000 0.112927000000 0.349844000000 1.306067000000 -1.862863000000 0.000000000000 0.000000000000
0.005137000000 0.436549000000 0.642711000000 -0.600521000000 -0.654895000000 0.000000000000 0.000000000000
0.001469000000 0.473568000000 0.211302000000 -0.603379000000 1.076641000000 0.000000000000 0.000000000000
0.000000000000 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
64.019400000000 17.553800000000 6.500160000000 2.404820000000 1.342100000000 0.707823000000 0.360336000000 0.177077000000 0.083665000000 0.037026000000 0.016400000000
0.000167000000 -0.000197000000 0.000368000000 -0.000350000000 0.000000000000 0.000000000000
0.001653000000 -0.001711000000 0.002285000000 -0.004107000000 0.000000000000 0.000000000000
-0.013293000000 0.014269000000 -0.021071000000 0.035967000000 0.000000000000 0.000000000000
0.067007000000 -0.082673000000 0.165744000000 -0.293865000000 0.000000000000 0.000000000000
0.209129000000 -0.257307000000 0.484847000000 -0.812650000000 0.000000000000 0.000000000000
0.309695000000 -0.343421000000 0.211394000000 0.850340000000 0.000000000000 0.000000000000
0.313996000000 -0.054800000000 -0.706618000000 0.869025000000 0.000000000000 0.000000000000
0.232351000000 0.376531000000 -0.464957000000 -1.323798000000 0.000000000000 0.000000000000
0.111934000000 0.479798000000 0.532168000000 0.004948000000 0.000000000000 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
2.181000000000 0.702600000000 0.226300000000 0.079200000000
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
1.256800000000 0.400700000000 0.152500000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.838400000000 0.328900000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
17946.299999999999 3312.270000000000 681.626000000000 180.162000000000 30.667300000000 19.150900000000 11.894100000000 4.898140000000 3.048850000000 1.398170000000 0.782032000000 0.409074000000 0.170545000000 0.087963000000 0.042610000000 0.020811000000 0.010200000000
0.000002000000 -0.000001000000 -0.000001000000 -0.000002000000 0.000001000000 0.000012000000 0.000000000000 0.000000000000
0.000014000000 -0.000005000000 -0.000009000000 -0.000015000000 0.000037000000 -0.000023000000 0.000000000000 0.000000000000
0.000078000000 -0.000026000000 -0.000058000000 -0.000092000000 -0.000001000000 0.000630000000 0.000000000000 0.000000000000
0.000249000000 -0.000087000000 -0.000150000000 -0.000273000000 0.000957000000 -0.001422000000 0.000000000000 0.000000000000
0.007115000000 -0.002131000000 -0.005190000000 -0.007474000000 -0.012969000000 0.093380000000 0.000000000000 0.000000000000
-0.056488000000 0.017486000000 0.038333000000 0.057988000000 0.011546000000 -0.422416000000 0.000000000000 0.000000000000
0.178158000000 -0.057482000000 -0.121175000000 -0.193250000000 0.119269000000 0.913728000000 0.000000000000 0.000000000000
-0.306899000000 0.112315000000 0.251910000000 0.443959000000 -0.198171000000 -2.777012000000 0.000000000000 0.000000000000
-0.382229000000 0.121513000000 0.228227000000 0.435927000000 -1.680841000000 1.480552000000 0.000000000000 0.000000000000
0.363491000000 -0.147456000000 -0.289542000000 -1.206138000000 6.176712000000 8.730416000000 0.000000000000 0.000000000000
0.669726000000 -0.309461000000 -1.195411000000 -2.167229000000 -5.012888000000 -17.496308000000 0.000000000000 0.000000000000
0.322312000000 -0.263923000000 0.245869000000 3.997128000000 -1.855251000000 15.303329000000 0.000000000000 0.000000000000
0.028930000000 0.095213000000 1.794784000000 -0.376749000000 7.083125000000 -9.610495000000 0.000000000000 0.000000000000
-0.003173000000 0.512754000000 -0.090017000000 -2.652947000000 -6.368988000000 4.156513000000 0.000000000000 0.000000000000
0.002527000000 0.500388000000 -0.912327000000 1.349651000000 1.384804000000 0.951747000000 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
102.209000000000 18.014900000000 11.253800000000 7.030000000000 4.158310000000 1.648110000000 0.937961000000 0.520057000000 0.279194000000 0.141109000000 0.072055000000 0.036877000000 0.018541000000 0.009300000000
0.000149000000 -0.000048000000 -0.000073000000 -0.000123000000 -0.000191000000 -0.000538000000 0.000000000000 0.000000000000
-0.003398000000 0.001059000000 0.001595000000 0.002413000000 0.003476000000 0.016644000000 0.000000000000 0.000000000000
0.045200000000 -0.014350000000 -0.022046000000 -0.037793000000 -0.059448000000 -0.147929000000 0.000000000000 0.000000000000
-0.086246000000 0.029187000000 0.044548000000 0.077336000000 0.120293000000 0.329703000000 0.000000000000 0.000000000000
-0.130905000000 0.038344000000 0.061487000000 0.121566000000 0.250713000000 0.278565000000 0.000000000000 0.000000000000
0.268023000000 -0.097427000000 -0.155396000000 -0.348925000000 -1.195444000000 -3.747586000000 0.000000000000 0.000000000000
0.434723000000 -0.162548000000 -0.265856000000 -0.720134000000 -0.722334000000 4.828537000000 0.000000000000 0.000000000000
0.331994000000 -0.147975000000 -0.232927000000 0.137637000000 2.750901000000 -0.392675000000 0.000000000000 0.000000000000
0.119678000000 0.038659000000 0.188185000000 1.320823000000 -0.659732000000 -3.772617000000 0.000000000000 0.000000000000
0.015274000000 0.303594000000 0.575796000000 0.039032000000 -1.801311000000 3.646461000000 0.000000000000 0.000000000000
0.001643000000 0.447350000000 0.374080000000 -0.828420000000 1.038528000000 -1.006515000000 0.000000000000 0.000000000000
0.000124000000 0.306565000000 0.063611000000 -0.183863000000 0.323493000000 -0.405545000000 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
121.694000000000 37.915300000000 13.800100000000 7.034110000000 2.229610000000 1.233260000000 0.658015000000 0.340849000000 0.170237000000 0.081465000000 0.036404000000 0.016300000000
0.000043000000 -0.000042000000 0.000056000000 -0.000149000000 0.000382000000 0.000000000000 0.000000000000
0.000321000000 -0.000395000000 0.000713000000 -0.000439000000 -0.000209000000 0.000000000000 0.000000000000
0.002452000000 -0.002426000000 0.003264000000 -0.007365000000 0.016502000000 0.000000000000 0.000000000000
-0.012952000000 0.013653000000 -0.020334000000 0.036935000000 -0.073011000000 0.000000000000 0.000000000000
0.086978000000 -0.107485000000 0.219537000000 -0.392706000000 1.166339000000 0.000000000000 0.000000000000
0.223047000000 -0.274598000000 0.489654000000 -0.785421000000 -0.335451000000 0.000000000000 0.000000000000
0.305744000000 -0.322619000000 0.114629000000 1.145181000000 -2.105247000000 0.000000000000 0.000000000000
0.301091000000 -0.019361000000 -0.725356000000 0.558136000000 2.647393000000 0.000000000000 0.000000000000
0.221145000000 0.388095000000 -0.402137000000 -1.276579000000 -0.903461000000 0.000000000000 0.000000000000
0.106111000000 0.463518000000 0.539456000000 0.082643000000 -0.786559000000 0.000000000000 0.000000000000
0.000000000000 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
3.748300000000 1.360100000000 0.493500000000 0.179100000000 0.065500000000
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
1.808900000000 0.702800000000 0.273100000000 0.102500000000
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
1.435900000000 0.498900000000 0.193200000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.050400000000 0.441200000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo:aug-cc-pwCVDZ-PP
Peterson's correlation consistent ECP basis set
4
0 1 2 3
6 6 5 3
10 9 8 3
106.978000000000 18.882400000000 11.807700000000 4.021180000000 0.956816000000 0.435692000000 0.332800000000 0.092518000000 0.034854000000 0.013100000000
0.000735000000 0.000000000000 0.001166000000 -0.000176000000 0.000000000000 0.000000000000
-0.035090000000 0.000000000000 -0.037607000000 0.009332000000 0.000000000000 0.000000000000
0.147348000000 0.000000000000 0.125980000000 -0.043811000000 0.000000000000 0.000000000000
-0.583363000000 0.000000000000 -0.475237000000 0.197232000000 0.000000000000 0.000000000000
0.825635000000 0.000000000000 1.498983000000 -0.377311000000 0.000000000000 0.000000000000
0.452311000000 0.000000000000 -0.822345000000 -0.293967000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019055000000 0.000000000000 -1.560624000000 0.649833000000 0.000000000000 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
11.411800000000 5.245350000000 1.318840000000 0.622983000000 0.437100000000 0.279108000000 0.100526000000 0.036277000000 0.013100000000
0.025345000000 0.000000000000 -0.010420000000 -0.007022000000 0.000000000000 0.000000000000
-0.175213000000 0.000000000000 0.079867000000 0.053339000000 0.000000000000 0.000000000000
0.481272000000 0.000000000000 -0.262900000000 -0.175643000000 0.000000000000 0.000000000000
0.497261000000 0.000000000000 -0.365184000000 -0.216213000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.159555000000 0.000000000000 0.286673000000 0.067958000000 0.000000000000 0.000000000000
0.007543000000 0.000000000000 0.800258000000 0.612816000000 0.000000000000 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
5.257610000000 2.104620000000 1.503900000000 0.958201000000 0.414047000000 0.168450000000 0.062342000000 0.023100000000
0.000000000000 -0.014761000000 0.015439000000 0.000000000000 0.000000000000
0.000000000000 0.131982000000 -0.160621000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.347086000000 -0.423229000000 0.000000000000 0.000000000000
0.000000000000 0.405471000000 -0.192339000000 0.000000000000 0.000000000000
0.000000000000 0.288058000000 0.531459000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.950200000000 0.600700000000 0.185000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Mo: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
170.069000000000 16.733800000000 10.458700000000 6.534340000000 3.679350000000 1.500900000000 1.001920000000 0.939000000000 0.463140000000 0.118727000000 0.059514000000 0.027039000000 0.012300000000
0.000000000000 0.000000000000 0.000453000000 -0.000075000000 -0.000298000000 -0.000156000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.041380000000 0.001507000000 0.020969000000 0.013992000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.232699000000 -0.053674000000 -0.181422000000 -0.080963000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.182519000000 -0.033109000000 0.128533000000 0.074454000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.498318000000 0.504701000000 0.728870000000 0.158883000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.785379000000 -1.351593000000 -3.464711000000 -0.341415000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.501370000000 0.307010000000 3.885592000000 -0.336674000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.035829000000 2.397326000000 -1.547566000000 0.309556000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.014037000000 -1.689685000000 -0.761802000000 0.614997000000 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
20.308000000000 12.690700000000 5.119500000000 2.402900000000 1.377830000000 0.728800000000 0.696824000000 0.347367000000 0.152819000000 0.065049000000 0.027339000000 0.011500000000
0.000000000000 0.000000000000 -0.001514000000 -0.000034000000 0.000102000000 -0.000083000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.022168000000 -0.008693000000 -0.015859000000 -0.005447000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.174369000000 0.083114000000 0.153630000000 0.053203000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.427943000000 -0.249468000000 -0.587386000000 -0.158150000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.475306000000 -0.323530000000 -0.644211000000 -0.191829000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.217403000000 0.015602000000 1.380317000000 -0.052449000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.028524000000 0.686439000000 0.338487000000 0.344762000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000461000000 0.413953000000 -0.996951000000 0.569934000000 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
22.603200000000 6.339140000000 2.316800000000 2.177630000000 1.107000000000 0.707900000000 0.535372000000 0.248980000000 0.110409000000 0.045377000000 0.018600000000
0.000000000000 0.000000000000 0.001306000000 0.002023000000 -0.001341000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.012438000000 -0.020691000000 0.013047000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.103512000000 0.271422000000 -0.125628000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.277661000000 0.557939000000 -0.343441000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.358857000000 -0.210287000000 -0.297897000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.309226000000 -0.872407000000 0.200194000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.174036000000 0.263407000000 0.567149000000 0.000000000000 0.000000000000
0.000000000000 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
2.516700000000 0.936200000000 0.333200000000 0.118600000000
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
1.949400000000 0.732400000000 0.275100000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Mo: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
6711.230000000000 988.262000000000 216.291000000000 31.161700000000 19.465400000000 12.160300000000 4.517100000000 2.820320000000 1.727400000000 1.260280000000 1.081000000000 0.680013000000 0.351406000000 0.124746000000 0.056687000000 0.025569000000 0.011500000000
0.000000000000 0.000000000000 0.000008000000 -0.000005000000 -0.000009000000 -0.000003000000 -0.000018000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000059000000 -0.000049000000 -0.000066000000 -0.000019000000 -0.000017000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000244000000 -0.000113000000 -0.000291000000 -0.000084000000 -0.000844000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.007751000000 -0.007621000000 -0.007257000000 -0.002328000000 0.012957000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.057750000000 0.046643000000 0.055909000000 0.017834000000 -0.009949000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.170278000000 -0.126031000000 -0.179088000000 -0.054697000000 -0.123698000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.398393000000 0.355069000000 0.562606000000 0.145228000000 0.446893000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.276178000000 0.078846000000 0.299024000000 0.080581000000 1.403953000000 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 0.503947000000 -0.329210000000 -1.872451000000 -0.198647000000 -7.784294000000 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 0.636817000000 -1.462242000000 -0.993348000000 -0.331803000000 10.285954000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.224681000000 1.104747000000 3.956731000000 -0.194579000000 -4.788494000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.012013000000 1.642849000000 -2.736833000000 0.348310000000 -1.229486000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.000704000000 -1.144651000000 -0.007037000000 0.644111000000 3.455925000000 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
152.958000000000 10.045400000000 6.278690000000 3.252900000000 2.580200000000 1.756190000000 1.011500000000 0.916440000000 0.475210000000 0.234041000000 0.109987000000 0.050900000000 0.023198000000 0.010600000000
0.000000000000 0.000000000000 0.000089000000 -0.000046000000 -0.000082000000 -0.000157000000 -0.000030000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.048658000000 -0.023406000000 -0.042566000000 -0.061730000000 -0.015118000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.142916000000 0.071370000000 0.131661000000 0.191273000000 0.046237000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.111924000000 0.052331000000 0.104192000000 0.303492000000 0.032161000000 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 0.287255000000 -0.160686000000 -0.354087000000 -1.260160000000 -0.100368000000 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 0.488267000000 -0.305696000000 -0.823120000000 -0.660169000000 -0.187828000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.332504000000 -0.209695000000 0.469112000000 2.994110000000 -0.141229000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.087945000000 0.349844000000 1.306067000000 -1.862863000000 0.112927000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.005137000000 0.642711000000 -0.600521000000 -0.654895000000 0.436549000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001469000000 0.211302000000 -0.603379000000 1.076641000000 0.473568000000 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
64.019400000000 17.553800000000 6.500160000000 2.781100000000 2.404820000000 1.342100000000 0.959900000000 0.707823000000 0.360336000000 0.177077000000 0.083665000000 0.037026000000 0.016400000000
0.000000000000 0.000000000000 0.000167000000 0.000368000000 -0.000350000000 -0.000197000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001653000000 0.002285000000 -0.004107000000 -0.001711000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.013293000000 -0.021071000000 0.035967000000 0.014269000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.067007000000 0.165744000000 -0.293865000000 -0.082673000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.209129000000 0.484847000000 -0.812650000000 -0.257307000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.309695000000 0.211394000000 0.850340000000 -0.343421000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.313996000000 -0.706618000000 0.869025000000 -0.054800000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.232351000000 -0.464957000000 -1.323798000000 0.376531000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.111934000000 0.532168000000 0.004948000000 0.479798000000 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
3.598600000000 1.525200000000 0.646500000000 0.226300000000 0.079200000000
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
2.275800000000 1.052900000000 0.400700000000 0.152500000000
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
2.136800000000 0.838400000000 0.328900000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Mo: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
17946.299999999999 3312.270000000000 681.626000000000 180.162000000000 30.667300000000 19.150900000000 11.894100000000 4.898140000000 3.048850000000 1.398170000000 1.090200000000 0.782032000000 0.681600000000 0.409074000000 0.170545000000 0.087963000000 0.042610000000 0.020811000000 0.010200000000
0.000000000000 0.000000000000 0.000002000000 -0.000002000000 -0.000001000000 -0.000001000000 0.000001000000 0.000012000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000014000000 -0.000015000000 -0.000009000000 -0.000005000000 0.000037000000 -0.000023000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000078000000 -0.000092000000 -0.000058000000 -0.000026000000 -0.000001000000 0.000630000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000249000000 -0.000273000000 -0.000150000000 -0.000087000000 0.000957000000 -0.001422000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.007115000000 -0.007474000000 -0.005190000000 -0.002131000000 -0.012969000000 0.093380000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.056488000000 0.057988000000 0.038333000000 0.017486000000 0.011546000000 -0.422416000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.178158000000 -0.193250000000 -0.121175000000 -0.057482000000 0.119269000000 0.913728000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.306899000000 0.443959000000 0.251910000000 0.112315000000 -0.198171000000 -2.777012000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.382229000000 0.435927000000 0.228227000000 0.121513000000 -1.680841000000 1.480552000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.363491000000 -1.206138000000 -0.289542000000 -0.147456000000 6.176712000000 8.730416000000 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 0.669726000000 -2.167229000000 -1.195411000000 -0.309461000000 -5.012888000000 -17.496308000000 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 0.322312000000 3.997128000000 0.245869000000 -0.263923000000 -1.855251000000 15.303329000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.028930000000 -0.376749000000 1.794784000000 0.095213000000 7.083125000000 -9.610495000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.003173000000 -2.652947000000 -0.090017000000 0.512754000000 -6.368988000000 4.156513000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.002527000000 1.349651000000 -0.912327000000 0.500388000000 1.384804000000 0.951747000000 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
102.209000000000 18.014900000000 11.253800000000 7.030000000000 4.158310000000 2.419200000000 1.648110000000 1.511200000000 0.937961000000 0.520057000000 0.279194000000 0.141109000000 0.072055000000 0.036877000000 0.018541000000 0.009300000000
0.000000000000 0.000000000000 0.000149000000 -0.000073000000 -0.000538000000 -0.000123000000 -0.000191000000 -0.000048000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.003398000000 0.001595000000 0.016644000000 0.002413000000 0.003476000000 0.001059000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.045200000000 -0.022046000000 -0.147929000000 -0.037793000000 -0.059448000000 -0.014350000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.086246000000 0.044548000000 0.329703000000 0.077336000000 0.120293000000 0.029187000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.130905000000 0.061487000000 0.278565000000 0.121566000000 0.250713000000 0.038344000000 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 0.268023000000 -0.155396000000 -3.747586000000 -0.348925000000 -1.195444000000 -0.097427000000 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 0.434723000000 -0.265856000000 4.828537000000 -0.720134000000 -0.722334000000 -0.162548000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.331994000000 -0.232927000000 -0.392675000000 0.137637000000 2.750901000000 -0.147975000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.119678000000 0.188185000000 -3.772617000000 1.320823000000 -0.659732000000 0.038659000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.015274000000 0.575796000000 3.646461000000 0.039032000000 -1.801311000000 0.303594000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001643000000 0.374080000000 -1.006515000000 -0.828420000000 1.038528000000 0.447350000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000124000000 0.063611000000 -0.405545000000 -0.183863000000 0.323493000000 0.306565000000 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
121.694000000000 37.915300000000 13.800100000000 7.034110000000 3.358600000000 2.229610000000 1.292600000000 1.233260000000 0.658015000000 0.340849000000 0.170237000000 0.081465000000 0.036404000000 0.016300000000
0.000000000000 0.000000000000 0.000043000000 0.000056000000 -0.000149000000 -0.000042000000 0.000382000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000321000000 0.000713000000 -0.000439000000 -0.000395000000 -0.000209000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.002452000000 0.003264000000 -0.007365000000 -0.002426000000 0.016502000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.012952000000 -0.020334000000 0.036935000000 0.013653000000 -0.073011000000 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 0.086978000000 0.219537000000 -0.392706000000 -0.107485000000 1.166339000000 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 0.223047000000 0.489654000000 -0.785421000000 -0.274598000000 -0.335451000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.305744000000 0.114629000000 1.145181000000 -0.322619000000 -2.105247000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.301091000000 -0.725356000000 0.558136000000 -0.019361000000 2.647393000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.221145000000 -0.402137000000 -1.276579000000 0.388095000000 -0.903461000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.106111000000 0.539456000000 0.082643000000 0.463518000000 -0.786559000000 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
5.413700000000 2.430800000000 1.091400000000 0.490000000000 0.179100000000 0.065500000000
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
2.656900000000 1.390400000000 0.727600000000 0.273100000000 0.102500000000
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
2.584600000000 1.288400000000 0.498900000000 0.193200000000
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
2.500800000000 1.050400000000 0.441200000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Mo:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 3 2
7 6 5
7.203380000000 5.052295000000 2.913533000000 0.978582186810 0.443691537530 0.092150090705 0.034802246935
-0.893106172370 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.607409575600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.278041860880 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
3.151866000000 2.453482000000 0.850301921800 0.369182371790 0.134906274600 0.038200000000
-0.718730408720 0.000000000000 0.000000000000
0.764428878700 0.000000000000 0.000000000000
0.648085856400 0.000000000000 0.000000000000
0.267921152340 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
5.004444549700 1.773682332400 0.769505916960 0.315308789390 0.117543743900
-0.021587364862 0.000000000000
0.209586800860 0.000000000000
0.437308805990 0.000000000000
0.411239270090 0.000000000000
0.000000000000 1.000000000000
Mo:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 3 2 1
7 6 5 1
7.203380000000 5.052295000000 2.913533000000 0.978582186810 0.443691537530 0.092150090705 0.034802246935
-0.893106172370 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.607409575600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.278041860880 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
3.151866000000 2.453482000000 0.850301921800 0.369182371790 0.134906274600 0.038200000000
-0.718730408720 0.000000000000 0.000000000000
0.764428878700 0.000000000000 0.000000000000
0.648085856400 0.000000000000 0.000000000000
0.267921152340 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
5.004444549700 1.773682332400 0.769505916960 0.315308789390 0.117543743900
-0.021587364862 0.000000000000
0.209586800860 0.000000000000
0.437308805990 0.000000000000
0.411239270090 0.000000000000
0.000000000000 1.000000000000
0.655450000000
1.000000000000
Mo:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 3 1
7 7 5 1
14.000000000000 12.500000000000 4.092150180300 0.970536025860 0.442176201700 0.092915024334 0.035016314389
-0.224900434060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.331512485550 0.000000000000 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
8.893111791500 5.468911227000 1.354847300700 0.654948674610 0.304281974720 0.100000000000 0.033000000000
0.069994449475 0.000000000000 0.000000000000 0.000000000000
-0.235471418830 0.000000000000 0.000000000000 0.000000000000
0.463154600070 0.000000000000 0.000000000000 0.000000000000
0.488201847100 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
5.004444549700 1.773682332400 0.769505916960 0.315308789390 0.117543743900
-0.021587364862 0.000000000000 0.000000000000
0.209586800860 0.000000000000 0.000000000000
0.437308805990 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.655450000000
1.000000000000
Mo:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 4 3 2 1
7 7 5 2 1
14.000000000000 12.500000000000 4.092150180300 0.970536025860 0.442176201700 0.092915024334 0.035016314389
-0.224900434060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.331512485550 0.000000000000 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
8.893111791500 5.468911227000 1.354847300700 0.654948674610 0.304281974720 0.100000000000 0.033000000000
0.069994449475 0.000000000000 0.000000000000 0.000000000000
-0.235471418830 0.000000000000 0.000000000000 0.000000000000
0.463154600070 0.000000000000 0.000000000000 0.000000000000
0.488201847100 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
5.004444549700 1.773682332400 0.769505916960 0.315308789390 0.117543743900
-0.021587364862 0.000000000000 0.000000000000
0.209586800860 0.000000000000 0.000000000000
0.437308805990 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.180510000000 0.333480000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.646700000000
1.000000000000
Mo:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 1
9 8 7 3 1
15.000000000000 13.500000000000 12.571764111000 4.130434234800 0.964781133310 0.437366489810 0.113186055140 0.057579423658 0.027018151462
0.057082903143 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.668247993240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.755211462490 0.000000000000 0.000000000000 0.000000000000 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
9.108734343900 5.349547662600 1.487019659900 0.905854738360 0.501412402140 0.232863181450 0.062000000000 0.021000000000
0.101921252620 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.384602795340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.534571347340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.617241171430 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
17.215377137000 5.849691687100 1.823296724900 0.869702331050 0.394616975880 0.170841412400 0.069272819629
0.003014747591 0.000000000000 0.000000000000 0.000000000000
-0.028923836319 0.000000000000 0.000000000000 0.000000000000
0.253986420150 0.000000000000 0.000000000000 0.000000000000
0.527256038600 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
1.946250000000 0.655450000000 0.220740000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.646700000000
1.000000000000
Mo:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 2
9 8 7 3 2
15.000000000000 13.500000000000 12.571764111000 4.130434234800 0.964781133310 0.437366489810 0.113186055140 0.057579423658 0.027018151462
0.057082903143 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.668247993240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.755211462490 0.000000000000 0.000000000000 0.000000000000 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
9.108734343900 5.349547662600 1.487019659900 0.905854738360 0.501412402140 0.232863181450 0.062000000000 0.021000000000
0.101921252620 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.384602795340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.534571347340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.617241171430 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
17.215377137000 5.849691687100 1.823296724900 0.869702331050 0.394616975880 0.170841412400 0.069272819629
0.003014747591 0.000000000000 0.000000000000 0.000000000000
-0.028923836319 0.000000000000 0.000000000000 0.000000000000
0.253986420150 0.000000000000 0.000000000000 0.000000000000
0.527256038600 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
1.946250000000 0.655450000000 0.220740000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.059800000000 0.339580000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo:def2-SVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 4 2 1
7 7 5 1
7.203380000000 5.052295000000 2.913533000000 0.978582186810 0.443691537530 0.092150090705 0.034802246935
-0.893106172370 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.607409575600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.278041860880 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
3.151866000000 2.453482000000 0.850301921800 0.369182371790 0.134906274600 0.038200000000 0.071800000000
-0.718730408720 0.000000000000 0.000000000000 0.000000000000
0.764428878700 0.000000000000 0.000000000000 0.000000000000
0.648085856400 0.000000000000 0.000000000000 0.000000000000
0.267921152340 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
5.004444549700 1.773682332400 0.769505916960 0.315308789390 0.117543743900
-0.021587364862 0.000000000000
0.209586800860 0.000000000000
0.437308805990 0.000000000000
0.411239270090 0.000000000000
0.000000000000 1.000000000000
0.655450000000
1.000000000000
Mo:def2-TZVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 3 1
7 7 5 1
14.000000000000 12.500000000000 4.092150180300 0.970536025860 0.442176201700 0.092915024334 0.035016314389
-0.224900434060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.331512485550 0.000000000000 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
8.893111791500 5.468911227000 1.354847300700 0.654948674610 0.304281974720 0.100000000000 0.033000000000
0.069994449475 0.000000000000 0.000000000000 0.000000000000
-0.235471418830 0.000000000000 0.000000000000 0.000000000000
0.463154600070 0.000000000000 0.000000000000 0.000000000000
0.488201847100 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
5.004444549700 1.773682332400 0.769505916960 0.315308789390 0.117543743900
-0.021587364862 0.000000000000 0.000000000000
0.209586800860 0.000000000000 0.000000000000
0.437308805990 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.655450000000
1.000000000000
Mo:def2-TZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 4 3 2 1
7 7 5 2 1
14.000000000000 12.500000000000 4.092150180300 0.970536025860 0.442176201700 0.092915024334 0.035016314389
-0.224900434060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.331512485550 0.000000000000 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
8.893111791500 5.468911227000 1.354847300700 0.654948674610 0.304281974720 0.100000000000 0.033000000000
0.069994449475 0.000000000000 0.000000000000 0.000000000000
-0.235471418830 0.000000000000 0.000000000000 0.000000000000
0.463154600070 0.000000000000 0.000000000000 0.000000000000
0.488201847100 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
5.004444549700 1.773682332400 0.769505916960 0.315308789390 0.117543743900
-0.021587364862 0.000000000000 0.000000000000
0.209586800860 0.000000000000 0.000000000000
0.437308805990 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.180510000000 0.333480000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.646700000000
1.000000000000
Mo:def2-QZVPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 1
9 8 7 3 1
15.000000000000 13.500000000000 12.571764111000 4.130434234800 0.964781133310 0.437366489810 0.113186055140 0.057579423658 0.027018151462
0.057082903143 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.668247993240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.755211462490 0.000000000000 0.000000000000 0.000000000000 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
9.108734343900 5.349547662600 1.487019659900 0.905854738360 0.501412402140 0.232863181450 0.062000000000 0.021000000000
0.101921252620 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.384602795340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.534571347340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.617241171430 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
17.215377137000 5.849691687100 1.823296724900 0.869702331050 0.394616975880 0.170841412400 0.069272819629
0.003014747591 0.000000000000 0.000000000000 0.000000000000
-0.028923836319 0.000000000000 0.000000000000 0.000000000000
0.253986420150 0.000000000000 0.000000000000 0.000000000000
0.527256038600 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
1.946250000000 0.655450000000 0.220740000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.646700000000
1.000000000000
Mo:def2-QZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 2
9 8 7 3 2
15.000000000000 13.500000000000 12.571764111000 4.130434234800 0.964781133310 0.437366489810 0.113186055140 0.057579423658 0.027018151462
0.057082903143 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.668247993240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.755211462490 0.000000000000 0.000000000000 0.000000000000 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
9.108734343900 5.349547662600 1.487019659900 0.905854738360 0.501412402140 0.232863181450 0.062000000000 0.021000000000
0.101921252620 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.384602795340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.534571347340 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.617241171430 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
17.215377137000 5.849691687100 1.823296724900 0.869702331050 0.394616975880 0.170841412400 0.069272819629
0.003014747591 0.000000000000 0.000000000000 0.000000000000
-0.028923836319 0.000000000000 0.000000000000 0.000000000000
0.253986420150 0.000000000000 0.000000000000 0.000000000000
0.527256038600 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
1.946250000000 0.655450000000 0.220740000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.059800000000 0.339580000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo:LANL2DZ
Hay and Wadt's LANL2DZ Gaussian basis set
3
0 1 2
3 3 2
5 6 4
2.361000000000 1.309000000000 0.450000000000 0.168100000000 0.042300000000
-0.912176000000 0.813925900000 0.000000000000
1.147745300000 -1.136008400000 0.000000000000
0.609710900000 -1.161159200000 0.000000000000
0.000000000000 1.006478600000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
4.895000000000 1.044000000000 0.387700000000 0.499500000000 0.078000000000 0.024700000000
-0.090825800000 0.000000000000 0.000000000000
0.704289900000 0.000000000000 0.000000000000
0.397317900000 0.000000000000 0.000000000000
0.000000000000 -0.108194500000 0.000000000000
0.000000000000 1.036809300000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.993000000000 1.063000000000 0.372100000000 0.117800000000
0.052706300000 0.000000000000
0.500390700000 0.000000000000
0.579402400000 0.000000000000
0.000000000000 1.000000000000
Mo: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
9.210970000000 7.453830000000 4.119410000000 1.959490000000 1.231290000000 0.655460000000 0.351346000000 0.169805000000 0.075238000000 0.039107000000
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
7.117880000000 4.386100000000 3.222140000000 1.767260000000 1.024890000000 0.585343000000 0.368971000000 0.178903000000 0.081697000000 0.041039000000
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
7.919470000000 5.136580000000 2.570620000000 1.699690000000 0.919366000000 0.535251000000 0.240480000000 0.110572000000 0.053950000000
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
8.461090000000 5.510340000000 2.656440000000 1.387110000000 0.845539000000 0.488521000000 0.241606000000 0.109049000000 0.049319000000
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
7.625830000000 2.892540000000 1.608520000000 1.027670000000 0.392121000000 0.170648000000 0.076451000000
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
3.056220000000 1.700470000000 0.921093000000 0.375791000000
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
Mo: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
30.505600000000 6.501770000000 4.644800000000 3.693430000000 2.870420000000 1.182150000000 0.722806000000 0.452740000000 0.220415000000 0.106786000000 0.062162000000 0.036241000000
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
16.067800000000 8.001140000000 4.925230000000 3.127810000000 1.795810000000 1.028550000000 0.651649000000 0.394738000000 0.211392000000 0.112577000000 0.060276000000 0.032307000000
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
7.982830000000 5.773270000000 3.733030000000 2.070300000000 1.491760000000 0.842029000000 0.532043000000 0.304089000000 0.167111000000 0.082519000000 0.040853000000
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
6.640010000000 4.836000000000 3.268610000000 2.022470000000 1.178580000000 0.655862000000 0.380833000000 0.181825000000 0.084928000000 0.039716000000
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
7.600000000000 3.536230000000 2.589920000000 1.565150000000 1.007740000000 0.599387000000 0.276639000000 0.130216000000 0.062011000000
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
5.049320000000 3.136390000000 1.772000000000 1.152030000000 0.563453000000 0.257635000000
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
3.023020000000 2.021360000000 1.074320000000 0.485940000000
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
Mo: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
26.335900000000 9.558480000000 6.478760000000 4.406140000000 3.373710000000 2.067610000000 0.952428000000 0.645264000000 0.464512000000 0.221164000000 0.112687000000 0.061206000000 0.036484000000
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 0.000000000000
0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 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
34.008600000000 8.159760000000 4.418040000000 3.660280000000 2.676790000000 1.462690000000 0.884327000000 0.636694000000 0.304957000000 0.181479000000 0.094768000000 0.056122000000 0.033317000000
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 0.000000000000
0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 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
11.277700000000 6.675740000000 4.839630000000 3.367040000000 2.050130000000 1.118420000000 0.812476000000 0.484904000000 0.260772000000 0.142466000000 0.076106000000 0.040726000000
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
7.387030000000 5.895150000000 4.376300000000 2.341240000000 1.614150000000 0.868599000000 0.522894000000 0.292779000000 0.145992000000 0.072193000000 0.035807000000
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
9.139460000000 6.785080000000 4.617060000000 2.771130000000 2.065030000000 1.192590000000 0.750677000000 0.420965000000 0.209825000000 0.097938000000 0.045868000000
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
8.263600000000 4.973540000000 3.096460000000 1.884680000000 1.134980000000 0.703547000000 0.385909000000 0.191638000000
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
6.061500000000 3.126080000000 2.268070000000 1.356600000000 0.652159000000 0.302419000000
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
3.145820000000 2.451070000000 1.205720000000 0.550874000000
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
Mo: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
39.729800000000 13.266300000000 7.871460000000 4.749160000000 3.077230000000 2.084190000000 1.258420000000 0.793999000000 0.461205000000 0.242755000000 0.140303000000 0.083162000000 0.047855000000 0.027548000000
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
25.597800000000 9.381600000000 6.733600000000 4.851160000000 3.268750000000 1.947140000000 1.296320000000 0.934057000000 0.507145000000 0.273391000000 0.153393000000 0.088584000000 0.051155000000 0.032613000000
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
16.348200000000 8.014880000000 5.977250000000 4.127650000000 2.513050000000 1.585380000000 0.980587000000 0.704595000000 0.389653000000 0.219968000000 0.125806000000 0.065798000000 0.041633000000
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 0.000000000000
0.000000000000 0.000000000000 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 0.000000000000 0.000000000000 0.000000000000 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
8.577310000000 6.524150000000 4.645250000000 2.891490000000 1.854800000000 1.245240000000 0.709377000000 0.458803000000 0.237608000000 0.139001000000 0.066309000000 0.031668000000
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
11.291200000000 6.784630000000 4.545480000000 3.054330000000 2.000070000000 1.323280000000 0.809647000000 0.508095000000 0.289347000000 0.162718000000 0.094904000000 0.055363000000
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
13.666100000000 6.695610000000 3.645120000000 2.541090000000 1.672040000000 1.058080000000 0.635856000000 0.336750000000 0.164859000000
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
5.932020000000 3.714350000000 2.168570000000 1.586030000000 1.001750000000 0.467827000000 0.230136000000
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
3.323640000000 2.533210000000 1.528720000000 0.768997000000 0.355916000000
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
3.589910000000 2.996630000000 1.453960000000 0.688535000000
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
Mo: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
6.563515850000 4.224004700000 2.197983310000 1.092166730000 0.619082620000 0.360391910000 0.185545260000 0.097947700000
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
14.809514150000 3.654270180000 2.100660620000 1.390701150000 0.498777620000 0.223731170000 0.090612190000
-0.113107110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.505741750000 0.000000000000 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
4.393947880000 2.302596490000 1.439170510000 0.576697800000 0.346956010000 0.170798500000
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
4.622321370000 2.164557460000 1.103628190000 0.410522630000 0.185952530000
-0.289877740000 0.000000000000 0.000000000000
2.077779020000 0.000000000000 0.000000000000
0.605877410000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.423929700000 1.615953130000 0.568276830000 0.296515150000
1.286032600000 0.000000000000
1.796671510000 0.000000000000
0.381781890000 0.000000000000
0.000000000000 1.000000000000
Mo: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
5.569970000000 3.533610000000 2.218130000000 1.326370000000 0.396813000000 0.213982000000 0.085847700000 0.033909600000
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
9.570370000000 3.596420000000 2.414880000000 1.109120000000 0.371054000000 0.189409000000 0.075844900000
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
4.440280000000 2.292130000000 1.148940000000 0.608465000000 0.353833000000 0.157556000000
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
4.666170000000 2.205450000000 1.062160000000 0.421362000000 0.165660000000
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
2.177490000000 1.251080000000 0.284280000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.235740000000
1.000000000000
Mo: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
5.118880000000 2.957250000000 2.101750000000 1.522710000000 0.541535000000 0.126719000000 0.078720100000 0.033598000000
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
6.588280000000 4.543070000000 2.339930000000 0.874106000000 0.595268000000 0.208116000000 0.115995000000
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
4.651530000000 3.534910000000 1.947910000000 0.894625000000 0.310216000000 0.169455000000
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
4.064020000000 2.257190000000 0.900914000000 0.466816000000 0.244131000000
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
1.814350000000 0.874127000000 0.297721000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.574140000000 0.867584000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
6.447590000000 3.482800000000 2.238500000000 1.329470000000 0.639555000000 0.215886000000 0.164033000000 0.069718300000
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
6.611170000000 4.645430000000 1.700750000000 1.260930000000 0.419826000000 0.241546000000 0.112272000000
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
4.399250000000 2.495310000000 1.518890000000 0.815331000000 0.345202000000 0.164251000000
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
3.364980000000 2.295780000000 0.967481000000 0.465046000000 0.262719000000
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
2.053300000000 1.067170000000 0.490105000000 0.262828000000
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
2.213580000000 1.186650000000 0.578071000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.157350000000
1.000000000000
Mo: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
4.280850000000 3.340970000000 2.564590000000 1.311670000000 0.651009000000 0.354883000000 0.207252000000 0.089909300000 0.046915600000 0.024616400000
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
6.644780000000 4.320850000000 2.513260000000 1.302340000000 0.691592000000 0.321358000000 0.155608000000 0.067944000000 0.030725900000
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
3.620950000000 2.709290000000 1.780730000000 0.905817000000 0.527674000000 0.259793000000 0.153785000000 0.080681300000
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
4.739850000000 2.934600000000 1.420930000000 0.816517000000 0.443683000000 0.228423000000 0.105867000000
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
2.588900000000 1.621500000000 0.725741000000 0.417613000000 0.175510000000
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
2.781530000000 1.865290000000 0.986259000000 0.452636000000 0.174600000000
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
1.781750000000 0.619009000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
5.569970000000 3.533610000000 2.218130000000 1.326370000000 0.396813000000 0.213982000000 0.085847700000 0.033909600000 0.020383500000
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
9.570370000000 3.596420000000 2.414880000000 1.109120000000 0.371054000000 0.189409000000 0.075844900000 0.049277100000
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
4.440280000000 2.292130000000 1.148940000000 0.608465000000 0.353833000000 0.157556000000 0.070745800000
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
4.666170000000 2.205450000000 1.062160000000 0.421362000000 0.165660000000
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
2.177490000000 1.251080000000 0.284280000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.235740000000
1.000000000000
Mo: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
5.118880000000 2.957250000000 2.101750000000 1.522710000000 0.541535000000 0.126719000000 0.078720100000 0.033598000000
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
6.588280000000 4.543070000000 2.339930000000 0.874106000000 0.595268000000 0.208116000000 0.115995000000
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
4.651530000000 3.534910000000 1.947910000000 0.894625000000 0.310216000000 0.169455000000
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
4.064020000000 2.257190000000 0.900914000000 0.466816000000 0.244131000000
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
1.814350000000 0.874127000000 0.297721000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.574140000000 0.867584000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
6.447590000000 3.482800000000 2.238500000000 1.329470000000 0.639555000000 0.215886000000 0.164033000000 0.069718300000
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
6.611170000000 4.645430000000 1.700750000000 1.260930000000 0.419826000000 0.241546000000 0.112272000000
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
4.399250000000 2.495310000000 1.518890000000 0.815331000000 0.345202000000 0.164251000000
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
3.364980000000 2.295780000000 0.967481000000 0.465046000000 0.262719000000
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
2.053300000000 1.067170000000 0.490105000000 0.262828000000
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
2.213580000000 1.186650000000 0.578071000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.157350000000
1.000000000000
Mo: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
4.280850000000 3.340970000000 2.564590000000 1.311670000000 0.651009000000 0.354883000000 0.207252000000 0.089909300000 0.046915600000 0.024616400000
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
6.644780000000 4.320850000000 2.513260000000 1.302340000000 0.691592000000 0.321358000000 0.155608000000 0.067944000000 0.030725900000
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
3.620950000000 2.709290000000 1.780730000000 0.905817000000 0.527674000000 0.259793000000 0.153785000000 0.080681300000
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
4.739850000000 2.934600000000 1.420930000000 0.816517000000 0.443683000000 0.228423000000 0.105867000000
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
2.588900000000 1.621500000000 0.725741000000 0.417613000000 0.175510000000
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
2.781530000000 1.865290000000 0.986259000000 0.452636000000 0.174600000000
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
1.781750000000 0.619009000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
19.244093500000 11.874969600000 7.327828000000 4.521942300000 2.790493500000 1.722037200000 1.062695400000 0.655811700000 0.404718200000 0.249763500000 0.154137000000 0.095123100000 0.058703700000
0.089017767100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.051332129000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.994706413800 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
55.309586900000 30.717071300000 17.059539100000 9.474625000000 5.262149200000 2.922603000000 1.623234200000 0.901563600000 0.500742600000 0.278121700000 0.154474400000 0.085798300000
0.006293461200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.033988999900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.183584079800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.982396063600 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
9.630011700000 5.348238100000 2.970322300000 1.649696900000 0.916244300000 0.508889800000 0.282644400000 0.156985700000 0.087193000000 0.048428800000
0.180875308700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.983506035900 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
18.833031100000 9.508548900000 4.800844400000 2.423979500000 1.223902300000 0.649576300000 0.344717600000 0.174057200000 0.092369400000
0.016803697200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.055424698000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.135702543100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.805617625500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.573768943000 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
5.424140700000 2.572740900000 1.220301100000 0.578818100000 0.274548900000 0.130226100000
0.036404733700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.665559425000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.745456469000 0.000000000000 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
3.109848973800 1.433401947400 0.660688400000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.168282787600 0.772006300000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Mo: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
22.690166200000 13.650997000000 8.356047800000 4.915322100000 3.002063400000 1.700803400000 1.000472600000 0.558553900000 0.246760100000 0.119786900000 0.070462900000
0.000000000000 0.194991700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.409752200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.969352900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -3.988983300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.891602700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 2.853722400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.333089000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.529410500000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.182544600000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.035095100000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.003054700000
1.797399700000 0.839201000000 0.386317600000 0.176351200000 0.080279400000
-0.028097600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.058692200000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.014297500000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.010164900000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000116300000
2.539243700000 1.185565900000 0.545763100000 0.249137000000 0.113413300000
0.008098500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.010338500000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.005616200000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 -0.010227900000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001630600000
1.700572200000 0.705547500000 0.298697400000
-0.021050700000 0.000000000000
0.010135800000 0.000000000000
0.000000000000 0.002912500000
2.037814800000 0.751147000000 0.275145400000
0.009018100000 0.000000000000 0.000000000000
0.000000000000 0.001457900000 0.000000000000
0.000000000000 0.000000000000 0.000883500000
Mo:def2-ECP-28
Stuttgart-Koeln ECP
*
NCORE = 28 LMAX =3
f-ul
-24.805177070000 2 9.450000000000
-4.153781550000 2 4.720000000000
s-ul
180.103108500000 2 9.714593800000
24.997227910000 2 4.680500400000
24.805177070000 2 9.450000000000
4.153781550000 2 4.720000000000
p-ul
123.772752310000 2 8.142136600000
19.530228000000 2 4.625986300000
24.805177070000 2 9.450000000000
4.153781550000 2 4.720000000000
d-ul
48.375022290000 2 6.618414800000
8.892052740000 2 3.248751600000
24.805177070000 2 9.450000000000
4.153781550000 2 4.720000000000
*
Mo:LANL2DZ-ECP-28
LANL2DZ ECP
*
NCORE = 28 LMAX =3
f-ul
-0.046949200000 0 537.966780700000
-20.208008400000 1 147.898293800000
-106.211630200000 2 45.735889800000
-41.810736800000 2 13.291146700000
-4.205410300000 2 4.705996100000
s-ul
2.806371700000 0 110.299176000000
44.516201200000 1 23.201464500000
82.778522700000 2 5.353013100000
p-ul
4.942087600000 0 63.290139700000
25.860497600000 1 23.331530200000
132.470874200000 2 24.675942300000
57.314979400000 2 4.649304000000
d-ul
3.005459100000 0 104.483997700000
26.363785100000 1 66.230724500000
183.384919900000 2 39.128317600000
98.445306800000 2 13.116443700000
22.490137700000 2 3.628026300000
*
Mo:MCDHF-ECP-28
Stuttgart-Koeln MCDFH ECP
*
NCORE = 28 LMAX =4
g-ul
0.000000000000 2 1.000000000000
s-ul
180.076853000000 2 10.097000000000
24.715920000000 2 4.375670000000
p-ul
41.227678000000 2 9.126564000000
82.452670000000 2 8.863223000000
6.345092000000 2 4.044948000000
12.458423000000 2 3.866657000000
d-ul
19.308744000000 2 7.535754000000
28.977674000000 2 7.278976000000
3.189516000000 2 2.763205000000
4.700169000000 2 2.772085000000
f-ul
-7.178888000000 2 6.306633000000
-9.745978000000 2 6.356448000000
*
Reference in New Issue View Git Blame Copy Permalink