mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2499 lines
280 KiB
Plaintext
Executable File
2499 lines
280 KiB
Plaintext
Executable File
Rh:cc-pVDZ-PP
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Peterson's correlation consistent ECP basis set
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4
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0 1 2 3
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4 4 3 1
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8 7 6 1
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184.666000000000 21.997400000000 13.761600000000 5.087200000000 1.229400000000 0.556814000000 0.114067000000 0.041415000000
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0.000692000000 -0.000178000000 0.000837000000 0.000000000000
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-0.038393000000 0.009456000000 -0.040286000000 0.000000000000
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0.176019000000 -0.049472000000 0.150649000000 0.000000000000
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-0.629925000000 0.201867000000 -0.526851000000 0.000000000000
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0.849544000000 -0.369809000000 1.572382000000 0.000000000000
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0.445729000000 -0.265331000000 -0.887643000000 0.000000000000
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0.018204000000 0.589154000000 -1.470945000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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13.698500000000 6.624760000000 1.696130000000 0.797351000000 0.352034000000 0.123342000000 0.043130000000
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0.031821000000 -0.008583000000 -0.015164000000 0.000000000000
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-0.193028000000 0.056811000000 0.101125000000 0.000000000000
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0.506242000000 -0.180172000000 -0.345641000000 0.000000000000
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0.494902000000 -0.203411000000 -0.345485000000 0.000000000000
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0.144030000000 0.084818000000 0.422102000000 0.000000000000
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0.005608000000 0.601057000000 0.730479000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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18.737000000000 11.704600000000 2.255580000000 0.949411000000 0.366164000000 0.123977000000
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0.006481000000 -0.007590000000 0.000000000000
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-0.013942000000 0.016294000000 0.000000000000
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0.250682000000 -0.334773000000 0.000000000000
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0.451111000000 -0.446396000000 0.000000000000
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0.383999000000 0.329967000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.993600000000
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1.000000000000
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Rh:cc-pVTZ-PP
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Peterson's correlation consistent ECP basis set
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5
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0 1 2 3 4
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5 5 4 2 1
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10 9 8 2 1
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228.932000000000 19.908700000000 12.446800000000 7.778210000000 4.580060000000 1.290680000000 0.593414000000 0.149158000000 0.071953000000 0.031752000000
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0.000568000000 -0.000186000000 -0.000244000000 -0.000725000000 0.000000000000
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-0.046803000000 0.015180000000 0.007929000000 0.059930000000 0.000000000000
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0.272367000000 -0.091130000000 -0.093893000000 -0.354951000000 0.000000000000
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-0.230168000000 0.091199000000 0.007936000000 0.390297000000 0.000000000000
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-0.509554000000 0.150379000000 0.541883000000 0.585743000000 0.000000000000
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0.809850000000 -0.334463000000 -1.497488000000 -3.302856000000 0.000000000000
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0.497876000000 -0.307443000000 0.494855000000 3.625717000000 0.000000000000
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0.033154000000 0.269554000000 1.990527000000 -1.236749000000 0.000000000000
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-0.011513000000 0.604864000000 -1.226037000000 -1.007047000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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24.211700000000 15.133100000000 6.447200000000 1.777760000000 0.899020000000 0.444522000000 0.188674000000 0.078514000000 0.032195000000
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-0.001579000000 -0.000132000000 0.000147000000 0.002304000000 0.000000000000
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0.027198000000 -0.006532000000 -0.013353000000 -0.027297000000 0.000000000000
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-0.191463000000 0.056445000000 0.109480000000 0.197647000000 0.000000000000
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0.447658000000 -0.161063000000 -0.336259000000 -0.806347000000 0.000000000000
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0.477724000000 -0.184258000000 -0.368636000000 -0.387452000000 0.000000000000
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0.205819000000 -0.033610000000 0.213854000000 1.516827000000 0.000000000000
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0.024352000000 0.344544000000 0.680379000000 -0.113582000000 0.000000000000
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-0.000058000000 0.559573000000 0.307761000000 -0.828613000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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29.499800000000 7.404370000000 3.059590000000 1.582050000000 0.774834000000 0.363056000000 0.161047000000 0.065620000000
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0.001677000000 -0.001786000000 0.003029000000 0.000000000000
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-0.018439000000 0.020130000000 -0.036282000000 0.000000000000
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0.105076000000 -0.127969000000 0.281551000000 0.000000000000
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0.293770000000 -0.380780000000 0.638421000000 0.000000000000
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0.364178000000 -0.270841000000 -0.387185000000 0.000000000000
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0.297265000000 0.265163000000 -0.796239000000 0.000000000000
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0.159958000000 0.537820000000 0.337518000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.960600000000 0.555300000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.190700000000
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1.000000000000
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Rh:cc-pVQZ-PP
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Peterson's correlation consistent ECP basis set
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6
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0 1 2 3 4 5
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6 6 5 3 2 1
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14 11 10 3 2 1
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7374.220000000000 1114.720000000000 249.938000000000 37.531500000000 23.438500000000 14.637900000000 5.554210000000 3.422420000000 1.649280000000 0.883226000000 0.451970000000 0.153006000000 0.067849000000 0.029932000000
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0.000013000000 -0.000004000000 -0.000009000000 -0.000014000000 -0.000020000000 0.000000000000
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0.000092000000 -0.000029000000 -0.000076000000 -0.000095000000 -0.000208000000 0.000000000000
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0.000357000000 -0.000119000000 -0.000205000000 -0.000382000000 -0.000395000000 0.000000000000
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0.009174000000 -0.002576000000 -0.008643000000 -0.008094000000 -0.026495000000 0.000000000000
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-0.066692000000 0.019411000000 0.053707000000 0.059812000000 0.150788000000 0.000000000000
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0.195674000000 -0.059678000000 -0.148339000000 -0.187668000000 -0.402497000000 0.000000000000
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-0.457482000000 0.158968000000 0.412288000000 0.525508000000 1.368958000000 0.000000000000
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-0.274697000000 0.073826000000 0.100743000000 0.466723000000 0.237389000000 0.000000000000
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0.522454000000 -0.196891000000 -0.442732000000 -2.023205000000 -6.601561000000 0.000000000000
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0.652492000000 -0.314166000000 -1.432357000000 -0.691478000000 8.616614000000 0.000000000000
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0.225708000000 -0.176879000000 1.219982000000 3.332010000000 -3.531011000000 0.000000000000
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0.011795000000 0.315711000000 1.342856000000 -1.992209000000 -1.753708000000 0.000000000000
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-0.000135000000 0.624722000000 -0.836154000000 -0.606725000000 3.525985000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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186.862000000000 12.305900000000 7.693580000000 3.779560000000 2.323260000000 1.184730000000 0.609237000000 0.296827000000 0.137271000000 0.062126000000 0.027606000000
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0.000109000000 -0.000035000000 -0.000068000000 0.000122000000 0.000254000000 0.000000000000
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0.056031000000 -0.016742000000 -0.031470000000 0.052128000000 0.071349000000 0.000000000000
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0.325181000000 -0.109534000000 -0.228788000000 0.623909000000 2.486636000000 0.000000000000
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0.505539000000 -0.188286000000 -0.400793000000 0.783160000000 -0.831404000000 0.000000000000
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0.323204000000 -0.124560000000 -0.109774000000 -0.857539000000 -2.169543000000 0.000000000000
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0.078821000000 0.117110000000 0.479174000000 -0.966641000000 2.249095000000 0.000000000000
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0.004065000000 0.423067000000 0.558119000000 0.742115000000 -0.127542000000 0.000000000000
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0.001250000000 0.473685000000 0.151742000000 0.463494000000 -0.728467000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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80.620400000000 22.125900000000 7.958340000000 3.195690000000 1.811370000000 0.971383000000 0.501797000000 0.249068000000 0.117970000000 0.051950000000
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0.000237000000 -0.000276000000 -0.000428000000 -0.000241000000 0.000000000000
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0.002237000000 -0.002347000000 -0.003636000000 -0.008447000000 0.000000000000
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-0.017650000000 0.019078000000 0.030849000000 0.069838000000 0.000000000000
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0.078837000000 -0.093626000000 -0.182901000000 -0.517329000000 0.000000000000
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0.231750000000 -0.308534000000 -0.614464000000 -0.770928000000 0.000000000000
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0.319223000000 -0.326239000000 -0.015829000000 1.451196000000 0.000000000000
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0.302062000000 0.031098000000 0.811044000000 0.169873000000 0.000000000000
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0.210435000000 0.409949000000 0.254113000000 -1.189887000000 0.000000000000
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0.096610000000 0.436893000000 -0.551921000000 0.246843000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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3.313100000000 1.105800000000 0.369100000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.956500000000 0.674000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.343600000000
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1.000000000000
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Rh:cc-pV5Z-PP
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Peterson's correlation consistent ECP basis set
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7
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0 1 2 3 4 5 6
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7 7 6 4 3 2 1
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16 13 11 4 3 2 1
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21832.700000000001 3389.970000000000 781.070000000000 216.019000000000 37.147800000000 23.108300000000 14.431700000000 5.830180000000 3.641440000000 1.744360000000 0.954483000000 0.495722000000 0.197217000000 0.100783000000 0.049312000000 0.024143000000
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0.000003000000 -0.000001000000 -0.000002000000 -0.000003000000 0.000004000000 0.000021000000 0.000000000000
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0.000024000000 -0.000008000000 -0.000017000000 -0.000029000000 0.000048000000 -0.000069000000 0.000000000000
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0.000114000000 -0.000036000000 -0.000085000000 -0.000095000000 0.000098000000 0.001212000000 0.000000000000
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0.000355000000 -0.000120000000 -0.000246000000 -0.000491000000 0.000891000000 -0.003023000000 0.000000000000
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0.008508000000 -0.002387000000 -0.005945000000 -0.003599000000 -0.001447000000 0.163911000000 0.000000000000
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-0.066095000000 0.019300000000 0.044756000000 0.044322000000 -0.037577000000 -0.716333000000 0.000000000000
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0.202117000000 -0.061883000000 -0.140284000000 -0.170710000000 0.210184000000 1.418452000000 0.000000000000
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-0.392291000000 0.136921000000 0.319922000000 0.348940000000 -0.461115000000 -4.735879000000 0.000000000000
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-0.349762000000 0.101636000000 0.243841000000 0.768487000000 -1.610826000000 4.930318000000 0.000000000000
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0.443639000000 -0.170976000000 -0.480886000000 -2.029174000000 6.806579000000 4.025882000000 0.000000000000
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0.672446000000 -0.302080000000 -1.215113000000 -0.996141000000 -6.598395000000 -12.237355000000 0.000000000000
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0.278902000000 -0.216219000000 0.631432000000 3.290915000000 0.315903000000 11.591845000000 0.000000000000
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0.021341000000 0.123414000000 1.522911000000 -0.626626000000 4.714970000000 -7.076513000000 0.000000000000
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-0.002165000000 0.475635000000 -0.201584000000 -1.926900000000 -4.225197000000 2.291741000000 0.000000000000
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0.002810000000 0.479098000000 -0.671318000000 0.713926000000 0.137184000000 1.979003000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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126.895000000000 22.156300000000 13.841600000000 8.649850000000 5.235650000000 2.096010000000 1.185610000000 0.654846000000 0.350795000000 0.176832000000 0.089381000000 0.044929000000 0.022118000000
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0.000177000000 0.000055000000 -0.000098000000 -0.000127000000 0.000307000000 0.002735000000 0.000000000000
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0.051234000000 0.015651000000 -0.028326000000 -0.038116000000 0.082008000000 0.651930000000 0.000000000000
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0.448027000000 0.162963000000 -0.355787000000 -0.757448000000 -0.404138000000 -7.325336000000 0.000000000000
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0.315751000000 0.129298000000 -0.148426000000 0.658156000000 -2.545261000000 4.820548000000 0.000000000000
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0.104768000000 -0.050411000000 0.329946000000 1.071611000000 1.609615000000 0.077328000000 0.000000000000
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0.012410000000 -0.291483000000 0.549404000000 -0.263284000000 1.005070000000 -2.025717000000 0.000000000000
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0.001422000000 -0.435073000000 0.285697000000 -0.707818000000 -0.961299000000 0.752225000000 0.000000000000
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0.000069000000 -0.317244000000 0.047030000000 -0.131485000000 -0.229141000000 0.381267000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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169.531000000000 51.241700000000 18.040400000000 8.588040000000 2.949670000000 1.654420000000 0.890426000000 0.463373000000 0.232363000000 0.111508000000 0.049856000000
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0.000051000000 -0.000054000000 -0.000110000000 -0.000386000000 0.000500000000 0.000000000000
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0.000411000000 -0.000469000000 -0.000568000000 0.000674000000 -0.000708000000 0.000000000000
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0.003042000000 -0.003224000000 -0.005910000000 -0.017499000000 0.023893000000 0.000000000000
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-0.016672000000 0.018167000000 0.031774000000 0.077731000000 -0.119909000000 0.000000000000
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0.103281000000 -0.126338000000 -0.264241000000 -0.708160000000 1.733623000000 0.000000000000
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0.248194000000 -0.326472000000 -0.597580000000 -0.549859000000 -1.771251000000 0.000000000000
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0.317406000000 -0.296384000000 0.135541000000 1.697780000000 -0.747995000000 0.000000000000
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0.288508000000 0.085236000000 0.791305000000 -0.329441000000 2.418117000000 0.000000000000
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0.195136000000 0.421157000000 0.165755000000 -0.984948000000 -1.554801000000 0.000000000000
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0.086916000000 0.412296000000 -0.566166000000 0.325579000000 -0.224555000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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5.389700000000 2.028100000000 0.763100000000 0.287200000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.731400000000 1.130600000000 0.468000000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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2.234400000000 0.833200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.756200000000
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1.000000000000
|
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Rh:aug-cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
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0 1 2 3
|
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5 5 4 2
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9 8 7 2
|
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|
184.666000000000 21.997400000000 13.761600000000 5.087200000000 1.229400000000 0.556814000000 0.114067000000 0.041415000000 0.015000000000
|
|
|
|
0.000692000000 -0.000178000000 0.000837000000 0.000000000000 0.000000000000
|
|
-0.038393000000 0.009456000000 -0.040286000000 0.000000000000 0.000000000000
|
|
0.176019000000 -0.049472000000 0.150649000000 0.000000000000 0.000000000000
|
|
-0.629925000000 0.201867000000 -0.526851000000 0.000000000000 0.000000000000
|
|
0.849544000000 -0.369809000000 1.572382000000 0.000000000000 0.000000000000
|
|
0.445729000000 -0.265331000000 -0.887643000000 0.000000000000 0.000000000000
|
|
0.018204000000 0.589154000000 -1.470945000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.698500000000 6.624760000000 1.696130000000 0.797351000000 0.352034000000 0.123342000000 0.043130000000 0.015100000000
|
|
|
|
0.031821000000 -0.008583000000 -0.015164000000 0.000000000000 0.000000000000
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|
-0.193028000000 0.056811000000 0.101125000000 0.000000000000 0.000000000000
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|
0.506242000000 -0.180172000000 -0.345641000000 0.000000000000 0.000000000000
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|
0.494902000000 -0.203411000000 -0.345485000000 0.000000000000 0.000000000000
|
|
0.144030000000 0.084818000000 0.422102000000 0.000000000000 0.000000000000
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|
0.005608000000 0.601057000000 0.730479000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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|
|
|
18.737000000000 11.704600000000 2.255580000000 0.949411000000 0.366164000000 0.123977000000 0.042000000000
|
|
|
|
0.006481000000 -0.007590000000 0.000000000000 0.000000000000
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|
-0.013942000000 0.016294000000 0.000000000000 0.000000000000
|
|
0.250682000000 -0.334773000000 0.000000000000 0.000000000000
|
|
0.451111000000 -0.446396000000 0.000000000000 0.000000000000
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0.383999000000 0.329967000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.993600000000 0.322200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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|
|
Rh:aug-cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
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0 1 2 3 4
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6 6 5 3 2
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11 10 9 3 2
|
|
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228.932000000000 19.908700000000 12.446800000000 7.778210000000 4.580060000000 1.290680000000 0.593414000000 0.149158000000 0.071953000000 0.031752000000 0.014000000000
|
|
|
|
0.000568000000 -0.000186000000 -0.000244000000 -0.000725000000 0.000000000000 0.000000000000
|
|
-0.046803000000 0.015180000000 0.007929000000 0.059930000000 0.000000000000 0.000000000000
|
|
0.272367000000 -0.091130000000 -0.093893000000 -0.354951000000 0.000000000000 0.000000000000
|
|
-0.230168000000 0.091199000000 0.007936000000 0.390297000000 0.000000000000 0.000000000000
|
|
-0.509554000000 0.150379000000 0.541883000000 0.585743000000 0.000000000000 0.000000000000
|
|
0.809850000000 -0.334463000000 -1.497488000000 -3.302856000000 0.000000000000 0.000000000000
|
|
0.497876000000 -0.307443000000 0.494855000000 3.625717000000 0.000000000000 0.000000000000
|
|
0.033154000000 0.269554000000 1.990527000000 -1.236749000000 0.000000000000 0.000000000000
|
|
-0.011513000000 0.604864000000 -1.226037000000 -1.007047000000 0.000000000000 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
|
|
|
|
24.211700000000 15.133100000000 6.447200000000 1.777760000000 0.899020000000 0.444522000000 0.188674000000 0.078514000000 0.032195000000 0.013200000000
|
|
|
|
-0.001579000000 -0.000132000000 0.000147000000 0.002304000000 0.000000000000 0.000000000000
|
|
0.027198000000 -0.006532000000 -0.013353000000 -0.027297000000 0.000000000000 0.000000000000
|
|
-0.191463000000 0.056445000000 0.109480000000 0.197647000000 0.000000000000 0.000000000000
|
|
0.447658000000 -0.161063000000 -0.336259000000 -0.806347000000 0.000000000000 0.000000000000
|
|
0.477724000000 -0.184258000000 -0.368636000000 -0.387452000000 0.000000000000 0.000000000000
|
|
0.205819000000 -0.033610000000 0.213854000000 1.516827000000 0.000000000000 0.000000000000
|
|
0.024352000000 0.344544000000 0.680379000000 -0.113582000000 0.000000000000 0.000000000000
|
|
-0.000058000000 0.559573000000 0.307761000000 -0.828613000000 0.000000000000 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
|
|
|
|
29.499800000000 7.404370000000 3.059590000000 1.582050000000 0.774834000000 0.363056000000 0.161047000000 0.065620000000 0.026700000000
|
|
|
|
0.001677000000 -0.001786000000 0.003029000000 0.000000000000 0.000000000000
|
|
-0.018439000000 0.020130000000 -0.036282000000 0.000000000000 0.000000000000
|
|
0.105076000000 -0.127969000000 0.281551000000 0.000000000000 0.000000000000
|
|
0.293770000000 -0.380780000000 0.638421000000 0.000000000000 0.000000000000
|
|
0.364178000000 -0.270841000000 -0.387185000000 0.000000000000 0.000000000000
|
|
0.297265000000 0.265163000000 -0.796239000000 0.000000000000 0.000000000000
|
|
0.159958000000 0.537820000000 0.337518000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.960600000000 0.555300000000 0.209500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.190700000000 0.500100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
7374.220000000000 1114.720000000000 249.938000000000 37.531500000000 23.438500000000 14.637900000000 5.554210000000 3.422420000000 1.649280000000 0.883226000000 0.451970000000 0.153006000000 0.067849000000 0.029932000000 0.013200000000
|
|
|
|
0.000013000000 -0.000004000000 -0.000009000000 -0.000014000000 -0.000020000000 0.000000000000 0.000000000000
|
|
0.000092000000 -0.000029000000 -0.000076000000 -0.000095000000 -0.000208000000 0.000000000000 0.000000000000
|
|
0.000357000000 -0.000119000000 -0.000205000000 -0.000382000000 -0.000395000000 0.000000000000 0.000000000000
|
|
0.009174000000 -0.002576000000 -0.008643000000 -0.008094000000 -0.026495000000 0.000000000000 0.000000000000
|
|
-0.066692000000 0.019411000000 0.053707000000 0.059812000000 0.150788000000 0.000000000000 0.000000000000
|
|
0.195674000000 -0.059678000000 -0.148339000000 -0.187668000000 -0.402497000000 0.000000000000 0.000000000000
|
|
-0.457482000000 0.158968000000 0.412288000000 0.525508000000 1.368958000000 0.000000000000 0.000000000000
|
|
-0.274697000000 0.073826000000 0.100743000000 0.466723000000 0.237389000000 0.000000000000 0.000000000000
|
|
0.522454000000 -0.196891000000 -0.442732000000 -2.023205000000 -6.601561000000 0.000000000000 0.000000000000
|
|
0.652492000000 -0.314166000000 -1.432357000000 -0.691478000000 8.616614000000 0.000000000000 0.000000000000
|
|
0.225708000000 -0.176879000000 1.219982000000 3.332010000000 -3.531011000000 0.000000000000 0.000000000000
|
|
0.011795000000 0.315711000000 1.342856000000 -1.992209000000 -1.753708000000 0.000000000000 0.000000000000
|
|
-0.000135000000 0.624722000000 -0.836154000000 -0.606725000000 3.525985000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
186.862000000000 12.305900000000 7.693580000000 3.779560000000 2.323260000000 1.184730000000 0.609237000000 0.296827000000 0.137271000000 0.062126000000 0.027606000000 0.012300000000
|
|
|
|
0.000109000000 -0.000035000000 -0.000068000000 0.000122000000 0.000254000000 0.000000000000 0.000000000000
|
|
0.056031000000 -0.016742000000 -0.031470000000 0.052128000000 0.071349000000 0.000000000000 0.000000000000
|
|
-0.167594000000 0.052085000000 0.097924000000 -0.162492000000 -0.217738000000 0.000000000000 0.000000000000
|
|
-0.136373000000 0.038572000000 0.081232000000 -0.212508000000 -0.763957000000 0.000000000000 0.000000000000
|
|
0.325181000000 -0.109534000000 -0.228788000000 0.623909000000 2.486636000000 0.000000000000 0.000000000000
|
|
0.505539000000 -0.188286000000 -0.400793000000 0.783160000000 -0.831404000000 0.000000000000 0.000000000000
|
|
0.323204000000 -0.124560000000 -0.109774000000 -0.857539000000 -2.169543000000 0.000000000000 0.000000000000
|
|
0.078821000000 0.117110000000 0.479174000000 -0.966641000000 2.249095000000 0.000000000000 0.000000000000
|
|
0.004065000000 0.423067000000 0.558119000000 0.742115000000 -0.127542000000 0.000000000000 0.000000000000
|
|
0.001250000000 0.473685000000 0.151742000000 0.463494000000 -0.728467000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
80.620400000000 22.125900000000 7.958340000000 3.195690000000 1.811370000000 0.971383000000 0.501797000000 0.249068000000 0.117970000000 0.051950000000 0.022900000000
|
|
|
|
0.000237000000 -0.000276000000 -0.000428000000 -0.000241000000 0.000000000000 0.000000000000
|
|
0.002237000000 -0.002347000000 -0.003636000000 -0.008447000000 0.000000000000 0.000000000000
|
|
-0.017650000000 0.019078000000 0.030849000000 0.069838000000 0.000000000000 0.000000000000
|
|
0.078837000000 -0.093626000000 -0.182901000000 -0.517329000000 0.000000000000 0.000000000000
|
|
0.231750000000 -0.308534000000 -0.614464000000 -0.770928000000 0.000000000000 0.000000000000
|
|
0.319223000000 -0.326239000000 -0.015829000000 1.451196000000 0.000000000000 0.000000000000
|
|
0.302062000000 0.031098000000 0.811044000000 0.169873000000 0.000000000000 0.000000000000
|
|
0.210435000000 0.409949000000 0.254113000000 -1.189887000000 0.000000000000 0.000000000000
|
|
0.096610000000 0.436893000000 -0.551921000000 0.246843000000 0.000000000000 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
|
|
|
|
3.313100000000 1.105800000000 0.369100000000 0.133500000000
|
|
|
|
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
|
|
|
|
1.956500000000 0.674000000000 0.283600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.343600000000 0.592900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
21832.700000000001 3389.970000000000 781.070000000000 216.019000000000 37.147800000000 23.108300000000 14.431700000000 5.830180000000 3.641440000000 1.744360000000 0.954483000000 0.495722000000 0.197217000000 0.100783000000 0.049312000000 0.024143000000 0.011800000000
|
|
|
|
0.000003000000 -0.000001000000 -0.000002000000 -0.000003000000 0.000004000000 0.000021000000 0.000000000000 0.000000000000
|
|
0.000024000000 -0.000008000000 -0.000017000000 -0.000029000000 0.000048000000 -0.000069000000 0.000000000000 0.000000000000
|
|
0.000114000000 -0.000036000000 -0.000085000000 -0.000095000000 0.000098000000 0.001212000000 0.000000000000 0.000000000000
|
|
0.000355000000 -0.000120000000 -0.000246000000 -0.000491000000 0.000891000000 -0.003023000000 0.000000000000 0.000000000000
|
|
0.008508000000 -0.002387000000 -0.005945000000 -0.003599000000 -0.001447000000 0.163911000000 0.000000000000 0.000000000000
|
|
-0.066095000000 0.019300000000 0.044756000000 0.044322000000 -0.037577000000 -0.716333000000 0.000000000000 0.000000000000
|
|
0.202117000000 -0.061883000000 -0.140284000000 -0.170710000000 0.210184000000 1.418452000000 0.000000000000 0.000000000000
|
|
-0.392291000000 0.136921000000 0.319922000000 0.348940000000 -0.461115000000 -4.735879000000 0.000000000000 0.000000000000
|
|
-0.349762000000 0.101636000000 0.243841000000 0.768487000000 -1.610826000000 4.930318000000 0.000000000000 0.000000000000
|
|
0.443639000000 -0.170976000000 -0.480886000000 -2.029174000000 6.806579000000 4.025882000000 0.000000000000 0.000000000000
|
|
0.672446000000 -0.302080000000 -1.215113000000 -0.996141000000 -6.598395000000 -12.237355000000 0.000000000000 0.000000000000
|
|
0.278902000000 -0.216219000000 0.631432000000 3.290915000000 0.315903000000 11.591845000000 0.000000000000 0.000000000000
|
|
0.021341000000 0.123414000000 1.522911000000 -0.626626000000 4.714970000000 -7.076513000000 0.000000000000 0.000000000000
|
|
-0.002165000000 0.475635000000 -0.201584000000 -1.926900000000 -4.225197000000 2.291741000000 0.000000000000 0.000000000000
|
|
0.002810000000 0.479098000000 -0.671318000000 0.713926000000 0.137184000000 1.979003000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
126.895000000000 22.156300000000 13.841600000000 8.649850000000 5.235650000000 2.096010000000 1.185610000000 0.654846000000 0.350795000000 0.176832000000 0.089381000000 0.044929000000 0.022118000000 0.010900000000
|
|
|
|
0.000177000000 0.000055000000 -0.000098000000 -0.000127000000 0.000307000000 0.002735000000 0.000000000000 0.000000000000
|
|
-0.003891000000 -0.001152000000 0.001892000000 0.001039000000 -0.006654000000 -0.123131000000 0.000000000000 0.000000000000
|
|
0.051234000000 0.015651000000 -0.028326000000 -0.038116000000 0.082008000000 0.651930000000 0.000000000000 0.000000000000
|
|
-0.096743000000 -0.031624000000 0.056827000000 0.074207000000 -0.156548000000 -1.426670000000 0.000000000000 0.000000000000
|
|
-0.139286000000 -0.039417000000 0.080864000000 0.180865000000 -0.324151000000 0.785684000000 0.000000000000 0.000000000000
|
|
0.296081000000 0.104895000000 -0.217866000000 -0.555771000000 1.884289000000 3.857501000000 0.000000000000 0.000000000000
|
|
0.448027000000 0.162963000000 -0.355787000000 -0.757448000000 -0.404138000000 -7.325336000000 0.000000000000 0.000000000000
|
|
0.315751000000 0.129298000000 -0.148426000000 0.658156000000 -2.545261000000 4.820548000000 0.000000000000 0.000000000000
|
|
0.104768000000 -0.050411000000 0.329946000000 1.071611000000 1.609615000000 0.077328000000 0.000000000000 0.000000000000
|
|
0.012410000000 -0.291483000000 0.549404000000 -0.263284000000 1.005070000000 -2.025717000000 0.000000000000 0.000000000000
|
|
0.001422000000 -0.435073000000 0.285697000000 -0.707818000000 -0.961299000000 0.752225000000 0.000000000000 0.000000000000
|
|
0.000069000000 -0.317244000000 0.047030000000 -0.131485000000 -0.229141000000 0.381267000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
169.531000000000 51.241700000000 18.040400000000 8.588040000000 2.949670000000 1.654420000000 0.890426000000 0.463373000000 0.232363000000 0.111508000000 0.049856000000 0.022300000000
|
|
|
|
0.000051000000 -0.000054000000 -0.000110000000 -0.000386000000 0.000500000000 0.000000000000 0.000000000000
|
|
0.000411000000 -0.000469000000 -0.000568000000 0.000674000000 -0.000708000000 0.000000000000 0.000000000000
|
|
0.003042000000 -0.003224000000 -0.005910000000 -0.017499000000 0.023893000000 0.000000000000 0.000000000000
|
|
-0.016672000000 0.018167000000 0.031774000000 0.077731000000 -0.119909000000 0.000000000000 0.000000000000
|
|
0.103281000000 -0.126338000000 -0.264241000000 -0.708160000000 1.733623000000 0.000000000000 0.000000000000
|
|
0.248194000000 -0.326472000000 -0.597580000000 -0.549859000000 -1.771251000000 0.000000000000 0.000000000000
|
|
0.317406000000 -0.296384000000 0.135541000000 1.697780000000 -0.747995000000 0.000000000000 0.000000000000
|
|
0.288508000000 0.085236000000 0.791305000000 -0.329441000000 2.418117000000 0.000000000000 0.000000000000
|
|
0.195136000000 0.421157000000 0.165755000000 -0.984948000000 -1.554801000000 0.000000000000 0.000000000000
|
|
0.086916000000 0.412296000000 -0.566166000000 0.325579000000 -0.224555000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
5.389700000000 2.028100000000 0.763100000000 0.287200000000 0.107800000000
|
|
|
|
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
|
|
|
|
2.731400000000 1.130600000000 0.468000000000 0.188900000000
|
|
|
|
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
|
|
|
|
2.234400000000 0.833200000000 0.354500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.756200000000 0.866300000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
184.666000000000 21.997400000000 13.761600000000 5.087200000000 2.153900000000 1.229400000000 0.556814000000 0.114067000000 0.041415000000 0.015000000000
|
|
|
|
0.000000000000 0.000692000000 0.000837000000 -0.000178000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.038393000000 -0.040286000000 0.009456000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.176019000000 0.150649000000 -0.049472000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.629925000000 -0.526851000000 0.201867000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.849544000000 1.572382000000 -0.369809000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.445729000000 -0.887643000000 -0.265331000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018204000000 -1.470945000000 0.589154000000 0.000000000000 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
|
|
|
|
13.698500000000 6.624760000000 2.217300000000 1.696130000000 0.797351000000 0.352034000000 0.123342000000 0.043130000000 0.015100000000
|
|
|
|
0.000000000000 0.031821000000 -0.015164000000 -0.008583000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.193028000000 0.101125000000 0.056811000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.506242000000 -0.345641000000 -0.180172000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.494902000000 -0.345485000000 -0.203411000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.144030000000 0.422102000000 0.084818000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.005608000000 0.730479000000 0.601057000000 0.000000000000 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
|
|
|
|
18.737000000000 11.704600000000 2.255580000000 2.244900000000 0.949411000000 0.366164000000 0.123977000000 0.042000000000
|
|
|
|
0.000000000000 -0.007590000000 0.006481000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.016294000000 -0.013942000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.334773000000 0.250682000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.446396000000 0.451111000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.329967000000 0.383999000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.064000000000 0.993600000000 0.322200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
228.932000000000 19.908700000000 12.446800000000 7.778210000000 4.580060000000 1.929400000000 1.290680000000 1.208900000000 0.593414000000 0.149158000000 0.071953000000 0.031752000000 0.014000000000
|
|
|
|
0.000000000000 0.000000000000 0.000568000000 -0.000244000000 -0.000186000000 -0.000725000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.046803000000 0.007929000000 0.015180000000 0.059930000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.272367000000 -0.093893000000 -0.091130000000 -0.354951000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.230168000000 0.007936000000 0.091199000000 0.390297000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.509554000000 0.541883000000 0.150379000000 0.585743000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.809850000000 -1.497488000000 -0.334463000000 -3.302856000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.497876000000 0.494855000000 -0.307443000000 3.625717000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.033154000000 1.990527000000 0.269554000000 -1.236749000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.011513000000 -1.226037000000 0.604864000000 -1.007047000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
24.211700000000 15.133100000000 6.447200000000 3.202900000000 1.777760000000 1.018700000000 0.899020000000 0.444522000000 0.188674000000 0.078514000000 0.032195000000 0.013200000000
|
|
|
|
0.000000000000 0.000000000000 -0.001579000000 0.000147000000 0.002304000000 -0.000132000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.027198000000 -0.013353000000 -0.027297000000 -0.006532000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.191463000000 0.109480000000 0.197647000000 0.056445000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.447658000000 -0.336259000000 -0.806347000000 -0.161063000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.477724000000 -0.368636000000 -0.387452000000 -0.184258000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.205819000000 0.213854000000 1.516827000000 -0.033610000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.024352000000 0.680379000000 -0.113582000000 0.344544000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000058000000 0.307761000000 -0.828613000000 0.559573000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
29.499800000000 7.404370000000 3.386200000000 3.059590000000 1.582050000000 1.099100000000 0.774834000000 0.363056000000 0.161047000000 0.065620000000 0.026700000000
|
|
|
|
0.000000000000 0.000000000000 0.001677000000 0.003029000000 -0.001786000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.018439000000 -0.036282000000 0.020130000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.105076000000 0.281551000000 -0.127969000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.293770000000 0.638421000000 -0.380780000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.364178000000 -0.387185000000 -0.270841000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.297265000000 -0.796239000000 0.265163000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.159958000000 0.337518000000 0.537820000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
3.866100000000 1.471900000000 0.555300000000 0.209500000000
|
|
|
|
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
|
|
|
|
2.834700000000 1.190700000000 0.500100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
7374.220000000000 1114.720000000000 249.938000000000 37.531500000000 23.438500000000 14.637900000000 5.554210000000 3.422420000000 2.309600000000 1.649280000000 1.446100000000 0.883226000000 0.451970000000 0.153006000000 0.067849000000 0.029932000000 0.013200000000
|
|
|
|
0.000000000000 0.000000000000 0.000013000000 -0.000009000000 -0.000014000000 -0.000004000000 -0.000020000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000092000000 -0.000076000000 -0.000095000000 -0.000029000000 -0.000208000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000357000000 -0.000205000000 -0.000382000000 -0.000119000000 -0.000395000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.009174000000 -0.008643000000 -0.008094000000 -0.002576000000 -0.026495000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.066692000000 0.053707000000 0.059812000000 0.019411000000 0.150788000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.195674000000 -0.148339000000 -0.187668000000 -0.059678000000 -0.402497000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.457482000000 0.412288000000 0.525508000000 0.158968000000 1.368958000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.274697000000 0.100743000000 0.466723000000 0.073826000000 0.237389000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.522454000000 -0.442732000000 -2.023205000000 -0.196891000000 -6.601561000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.652492000000 -1.432357000000 -0.691478000000 -0.314166000000 8.616614000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.225708000000 1.219982000000 3.332010000000 -0.176879000000 -3.531011000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.011795000000 1.342856000000 -1.992209000000 0.315711000000 -1.753708000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000135000000 -0.836154000000 -0.606725000000 0.624722000000 3.525985000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
186.862000000000 12.305900000000 7.693580000000 3.779560000000 3.215800000000 2.323260000000 1.544200000000 1.184730000000 0.609237000000 0.296827000000 0.137271000000 0.062126000000 0.027606000000 0.012300000000
|
|
|
|
0.000000000000 0.000000000000 0.000109000000 -0.000068000000 0.000254000000 0.000122000000 -0.000035000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.056031000000 -0.031470000000 0.071349000000 0.052128000000 -0.016742000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.167594000000 0.097924000000 -0.217738000000 -0.162492000000 0.052085000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.136373000000 0.081232000000 -0.763957000000 -0.212508000000 0.038572000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.325181000000 -0.228788000000 2.486636000000 0.623909000000 -0.109534000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.505539000000 -0.400793000000 -0.831404000000 0.783160000000 -0.188286000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.323204000000 -0.109774000000 -2.169543000000 -0.857539000000 -0.124560000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.078821000000 0.479174000000 2.249095000000 -0.966641000000 0.117110000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004065000000 0.558119000000 -0.127542000000 0.742115000000 0.423067000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001250000000 0.151742000000 -0.728467000000 0.463494000000 0.473685000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
80.620400000000 22.125900000000 7.958340000000 4.036200000000 3.195690000000 1.811370000000 1.511900000000 0.971383000000 0.501797000000 0.249068000000 0.117970000000 0.051950000000 0.022900000000
|
|
|
|
0.000000000000 0.000000000000 0.000237000000 -0.000241000000 -0.000428000000 -0.000276000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002237000000 -0.008447000000 -0.003636000000 -0.002347000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.017650000000 0.069838000000 0.030849000000 0.019078000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.078837000000 -0.517329000000 -0.182901000000 -0.093626000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.231750000000 -0.770928000000 -0.614464000000 -0.308534000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.319223000000 1.451196000000 -0.015829000000 -0.326239000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.302062000000 0.169873000000 0.811044000000 0.031098000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.210435000000 -1.189887000000 0.254113000000 0.409949000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.096610000000 0.246843000000 -0.551921000000 0.436893000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
5.497100000000 2.368800000000 1.020800000000 0.369100000000 0.133500000000
|
|
|
|
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
|
|
|
|
3.209100000000 1.601600000000 0.674000000000 0.283600000000
|
|
|
|
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
|
|
|
|
3.044500000000 1.343600000000 0.592900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
21832.700000000001 3389.970000000000 781.070000000000 216.019000000000 37.147800000000 23.108300000000 14.431700000000 5.830180000000 3.641440000000 1.744360000000 1.500400000000 0.954483000000 0.938300000000 0.495722000000 0.197217000000 0.100783000000 0.049312000000 0.024143000000 0.011800000000
|
|
|
|
0.000000000000 0.000000000000 0.000003000000 -0.000002000000 -0.000003000000 -0.000001000000 0.000004000000 0.000021000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000024000000 -0.000017000000 -0.000029000000 -0.000008000000 0.000048000000 -0.000069000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000114000000 -0.000085000000 -0.000095000000 -0.000036000000 0.000098000000 0.001212000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000355000000 -0.000246000000 -0.000491000000 -0.000120000000 0.000891000000 -0.003023000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.008508000000 -0.005945000000 -0.003599000000 -0.002387000000 -0.001447000000 0.163911000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.066095000000 0.044756000000 0.044322000000 0.019300000000 -0.037577000000 -0.716333000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.202117000000 -0.140284000000 -0.170710000000 -0.061883000000 0.210184000000 1.418452000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.392291000000 0.319922000000 0.348940000000 0.136921000000 -0.461115000000 -4.735879000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.349762000000 0.243841000000 0.768487000000 0.101636000000 -1.610826000000 4.930318000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.443639000000 -0.480886000000 -2.029174000000 -0.170976000000 6.806579000000 4.025882000000 0.000000000000 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 0.672446000000 -1.215113000000 -0.996141000000 -0.302080000000 -6.598395000000 -12.237355000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.278902000000 0.631432000000 3.290915000000 -0.216219000000 0.315903000000 11.591845000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.021341000000 1.522911000000 -0.626626000000 0.123414000000 4.714970000000 -7.076513000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.002165000000 -0.201584000000 -1.926900000000 0.475635000000 -4.225197000000 2.291741000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002810000000 -0.671318000000 0.713926000000 0.479098000000 0.137184000000 1.979003000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
126.895000000000 22.156300000000 13.841600000000 8.649850000000 5.235650000000 3.357600000000 2.099500000000 2.096010000000 1.185610000000 0.654846000000 0.350795000000 0.176832000000 0.089381000000 0.044929000000 0.022118000000 0.010900000000
|
|
|
|
0.000000000000 0.000000000000 0.000177000000 -0.000098000000 0.002735000000 -0.000127000000 0.000307000000 0.000055000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.003891000000 0.001892000000 -0.123131000000 0.001039000000 -0.006654000000 -0.001152000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.051234000000 -0.028326000000 0.651930000000 -0.038116000000 0.082008000000 0.015651000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.096743000000 0.056827000000 -1.426670000000 0.074207000000 -0.156548000000 -0.031624000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.139286000000 0.080864000000 0.785684000000 0.180865000000 -0.324151000000 -0.039417000000 0.000000000000 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 0.296081000000 -0.217866000000 3.857501000000 -0.555771000000 1.884289000000 0.104895000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.448027000000 -0.355787000000 -7.325336000000 -0.757448000000 -0.404138000000 0.162963000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.315751000000 -0.148426000000 4.820548000000 0.658156000000 -2.545261000000 0.129298000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.104768000000 0.329946000000 0.077328000000 1.071611000000 1.609615000000 -0.050411000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.012410000000 0.549404000000 -2.025717000000 -0.263284000000 1.005070000000 -0.291483000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001422000000 0.285697000000 0.752225000000 -0.707818000000 -0.961299000000 -0.435073000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000069000000 0.047030000000 0.381267000000 -0.131485000000 -0.229141000000 -0.317244000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
169.531000000000 51.241700000000 18.040400000000 8.588040000000 4.607400000000 2.949670000000 1.894400000000 1.654420000000 0.890426000000 0.463373000000 0.232363000000 0.111508000000 0.049856000000 0.022300000000
|
|
|
|
0.000000000000 0.000000000000 0.000051000000 -0.000386000000 -0.000110000000 -0.000054000000 0.000500000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000411000000 0.000674000000 -0.000568000000 -0.000469000000 -0.000708000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003042000000 -0.017499000000 -0.005910000000 -0.003224000000 0.023893000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.016672000000 0.077731000000 0.031774000000 0.018167000000 -0.119909000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.103281000000 -0.708160000000 -0.264241000000 -0.126338000000 1.733623000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.248194000000 -0.549859000000 -0.597580000000 -0.326472000000 -1.771251000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.317406000000 1.697780000000 0.135541000000 -0.296384000000 -0.747995000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.288508000000 -0.329441000000 0.791305000000 0.085236000000 2.418117000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.195136000000 -0.984948000000 0.165755000000 0.421157000000 -1.554801000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.086916000000 0.325579000000 -0.566166000000 0.412296000000 -0.224555000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
8.005000000000 3.660000000000 1.673400000000 0.765100000000 0.287200000000 0.107800000000
|
|
|
|
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
|
|
|
|
3.708500000000 2.073500000000 1.159300000000 0.468000000000 0.188900000000
|
|
|
|
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
|
|
|
|
3.608200000000 1.958500000000 0.833200000000 0.354500000000
|
|
|
|
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
|
|
|
|
3.560200000000 1.756200000000 0.866300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Rh:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 3 2
|
|
7 6 5
|
|
|
|
7.917744000000 6.841207000000 2.959840000000 1.316664344100 0.569071521720 0.100596951930 0.037071460798
|
|
|
|
1.401404201016 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.797507265631 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.162257544966 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.874951107141 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
|
|
|
|
4.136079000000 2.946281000000 1.079243192400 0.466112177690 0.174531699910 0.041000000000
|
|
|
|
-0.551833280176 0.000000000000 0.000000000000
|
|
0.613705335154 0.000000000000 0.000000000000
|
|
0.640054345383 0.000000000000 0.000000000000
|
|
0.259580507551 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.884713164100 2.383730439100 1.018438402200 0.399574946440 0.139511202640
|
|
|
|
-0.015962387985 0.000000000000
|
|
0.230475558289 0.000000000000
|
|
0.440758040279 0.000000000000
|
|
0.395676619959 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
7 6 5 1
|
|
|
|
7.917744000000 6.841207000000 2.959840000000 1.316664344100 0.569071521720 0.100596951930 0.037071460798
|
|
|
|
1.401404201016 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.797507265631 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.162257544966 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.874951107141 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
|
|
|
|
4.136079000000 2.946281000000 1.079243192400 0.466112177690 0.174531699910 0.041000000000
|
|
|
|
-0.551833280176 0.000000000000 0.000000000000
|
|
0.613705335154 0.000000000000 0.000000000000
|
|
0.640054345383 0.000000000000 0.000000000000
|
|
0.259580507551 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.884713164100 2.383730439100 1.018438402200 0.399574946440 0.139511202640
|
|
|
|
-0.015962387985 0.000000000000
|
|
0.230475558289 0.000000000000
|
|
0.440758040279 0.000000000000
|
|
0.395676619959 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.094990000000
|
|
|
|
1.000000000000
|
|
|
|
Rh:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
7 7 6 1
|
|
|
|
17.000000000000 13.910581694000 5.248126528800 1.226257592800 0.539302163490 0.101307303770 0.037124139005
|
|
|
|
-0.166908031390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342350016520 0.000000000000 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
|
|
|
|
11.767103631000 6.748513308300 1.750267983400 0.843211661330 0.382955447590 0.115000000000 0.037000000000
|
|
|
|
0.059494859388 0.000000000000 0.000000000000 0.000000000000
|
|
-0.237358534770 0.000000000000 0.000000000000 0.000000000000
|
|
0.490193343030 0.000000000000 0.000000000000 0.000000000000
|
|
0.506239337510 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
|
|
|
|
19.857830136000 10.061378139000 2.261954647700 0.970988450350 0.383911952970 0.135370269040
|
|
|
|
0.006696077819 0.000000000000 0.000000000000
|
|
-0.021981738213 0.000000000000 0.000000000000
|
|
0.379187062360 0.000000000000 0.000000000000
|
|
0.672899765920 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.094990000000
|
|
|
|
1.000000000000
|
|
|
|
Rh:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
7 7 6 2 1
|
|
|
|
17.000000000000 13.910581694000 5.248126528800 1.226257592800 0.539302163490 0.101307303770 0.037124139005
|
|
|
|
-0.166908031390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342350016520 0.000000000000 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
|
|
|
|
11.767103631000 6.748513308300 1.750267983400 0.843211661330 0.382955447590 0.115000000000 0.037000000000
|
|
|
|
0.059494859388 0.000000000000 0.000000000000 0.000000000000
|
|
-0.237358534770 0.000000000000 0.000000000000 0.000000000000
|
|
0.490193343030 0.000000000000 0.000000000000 0.000000000000
|
|
0.506239337510 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
|
|
|
|
19.857830136000 10.061378139000 2.261954647700 0.970988450350 0.383911952970 0.135370269040
|
|
|
|
0.006696077819 0.000000000000 0.000000000000
|
|
-0.021981738213 0.000000000000 0.000000000000
|
|
0.379187062360 0.000000000000 0.000000000000
|
|
0.672899765920 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.975070000000 0.560090000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.193500000000
|
|
|
|
1.000000000000
|
|
|
|
Rh: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 7.405111610300 4.513169643100 1.323597742200 0.609541445410 0.189071927730 0.089080450794 0.034131567514
|
|
|
|
0.502580591400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.764332779180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311452906740 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
11.839425278000 6.695365263600 1.833361628700 1.026793177000 0.580717670200 0.279077532690 0.067108954625 0.022101542156
|
|
|
|
0.059787418531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247434540540 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.429870032310 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.425473133110 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
|
|
|
|
26.341167176000 7.870946270500 2.598997093900 1.261343575200 0.575784079790 0.247251748970 0.097531210324
|
|
|
|
0.002062315969 0.000000000000 0.000000000000 0.000000000000
|
|
-0.017239329053 0.000000000000 0.000000000000 0.000000000000
|
|
0.172848394020 0.000000000000 0.000000000000 0.000000000000
|
|
0.362821022790 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
|
|
|
|
3.273910000000 1.094990000000 0.366230000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.193500000000
|
|
|
|
1.000000000000
|
|
|
|
Rh:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
9 8 7 4 2
|
|
|
|
15.000000000000 13.500000000000 7.405111610300 4.513169643100 1.323597742200 0.609541445410 0.189071927730 0.089080450794 0.034131567514
|
|
|
|
0.502580591400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.764332779180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311452906740 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
11.839425278000 6.695365263600 1.833361628700 1.026793177000 0.580717670200 0.279077532690 0.067108954625 0.022101542156
|
|
|
|
0.059787418531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247434540540 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.429870032310 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.425473133110 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
|
|
|
|
26.341167176000 7.870946270500 2.598997093900 1.261343575200 0.575784079790 0.247251748970 0.097531210324
|
|
|
|
0.002062315969 0.000000000000 0.000000000000 0.000000000000
|
|
-0.017239329053 0.000000000000 0.000000000000 0.000000000000
|
|
0.172848394020 0.000000000000 0.000000000000 0.000000000000
|
|
0.362821022790 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
|
|
|
|
3.273910000000 1.094990000000 0.366230000000 0.122490000000
|
|
|
|
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
|
|
|
|
2.029890000000 0.662940000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 2 1
|
|
7 7 5 1
|
|
|
|
7.917744000000 6.841207000000 2.959840000000 1.316664344100 0.569071521720 0.100596951930 0.037071460798
|
|
|
|
1.401404201016 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.797507265631 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.162257544966 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.874951107141 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
|
|
|
|
4.136079000000 2.946281000000 1.079243192400 0.466112177690 0.174531699910 0.041000000000 0.084600000000
|
|
|
|
-0.551833280176 0.000000000000 0.000000000000 0.000000000000
|
|
0.613705335154 0.000000000000 0.000000000000 0.000000000000
|
|
0.640054345383 0.000000000000 0.000000000000 0.000000000000
|
|
0.259580507551 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
|
|
|
|
6.884713164100 2.383730439100 1.018438402200 0.399574946440 0.139511202640
|
|
|
|
-0.015962387985 0.000000000000
|
|
0.230475558289 0.000000000000
|
|
0.440758040279 0.000000000000
|
|
0.395676619959 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.094990000000
|
|
|
|
1.000000000000
|
|
|
|
Rh:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
7 7 6 1
|
|
|
|
17.000000000000 13.910581694000 5.248126528800 1.226257592800 0.539302163490 0.101307303770 0.037124139005
|
|
|
|
-0.166908031390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342350016520 0.000000000000 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
|
|
|
|
11.767103631000 6.748513308300 1.750267983400 0.843211661330 0.382955447590 0.115000000000 0.037000000000
|
|
|
|
0.059494859388 0.000000000000 0.000000000000 0.000000000000
|
|
-0.237358534770 0.000000000000 0.000000000000 0.000000000000
|
|
0.490193343030 0.000000000000 0.000000000000 0.000000000000
|
|
0.506239337510 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
|
|
|
|
19.857830136000 10.061378139000 2.261954647700 0.970988450350 0.383911952970 0.135370269040
|
|
|
|
0.006696077819 0.000000000000 0.000000000000
|
|
-0.021981738213 0.000000000000 0.000000000000
|
|
0.379187062360 0.000000000000 0.000000000000
|
|
0.672899765920 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.094990000000
|
|
|
|
1.000000000000
|
|
|
|
Rh:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
7 7 6 2 1
|
|
|
|
17.000000000000 13.910581694000 5.248126528800 1.226257592800 0.539302163490 0.101307303770 0.037124139005
|
|
|
|
-0.166908031390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.342350016520 0.000000000000 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
|
|
|
|
11.767103631000 6.748513308300 1.750267983400 0.843211661330 0.382955447590 0.115000000000 0.037000000000
|
|
|
|
0.059494859388 0.000000000000 0.000000000000 0.000000000000
|
|
-0.237358534770 0.000000000000 0.000000000000 0.000000000000
|
|
0.490193343030 0.000000000000 0.000000000000 0.000000000000
|
|
0.506239337510 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
|
|
|
|
19.857830136000 10.061378139000 2.261954647700 0.970988450350 0.383911952970 0.135370269040
|
|
|
|
0.006696077819 0.000000000000 0.000000000000
|
|
-0.021981738213 0.000000000000 0.000000000000
|
|
0.379187062360 0.000000000000 0.000000000000
|
|
0.672899765920 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.975070000000 0.560090000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.193500000000
|
|
|
|
1.000000000000
|
|
|
|
Rh: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 7.405111610300 4.513169643100 1.323597742200 0.609541445410 0.189071927730 0.089080450794 0.034131567514
|
|
|
|
0.502580591400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.764332779180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311452906740 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
11.839425278000 6.695365263600 1.833361628700 1.026793177000 0.580717670200 0.279077532690 0.067108954625 0.022101542156
|
|
|
|
0.059787418531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247434540540 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.429870032310 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.425473133110 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
|
|
|
|
26.341167176000 7.870946270500 2.598997093900 1.261343575200 0.575784079790 0.247251748970 0.097531210324
|
|
|
|
0.002062315969 0.000000000000 0.000000000000 0.000000000000
|
|
-0.017239329053 0.000000000000 0.000000000000 0.000000000000
|
|
0.172848394020 0.000000000000 0.000000000000 0.000000000000
|
|
0.362821022790 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
|
|
|
|
3.273910000000 1.094990000000 0.366230000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.193500000000
|
|
|
|
1.000000000000
|
|
|
|
Rh:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
9 8 7 4 2
|
|
|
|
15.000000000000 13.500000000000 7.405111610300 4.513169643100 1.323597742200 0.609541445410 0.189071927730 0.089080450794 0.034131567514
|
|
|
|
0.502580591400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.764332779180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311452906740 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
11.839425278000 6.695365263600 1.833361628700 1.026793177000 0.580717670200 0.279077532690 0.067108954625 0.022101542156
|
|
|
|
0.059787418531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247434540540 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.429870032310 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.425473133110 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
|
|
|
|
26.341167176000 7.870946270500 2.598997093900 1.261343575200 0.575784079790 0.247251748970 0.097531210324
|
|
|
|
0.002062315969 0.000000000000 0.000000000000 0.000000000000
|
|
-0.017239329053 0.000000000000 0.000000000000 0.000000000000
|
|
0.172848394020 0.000000000000 0.000000000000 0.000000000000
|
|
0.362821022790 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
|
|
|
|
3.273910000000 1.094990000000 0.366230000000 0.122490000000
|
|
|
|
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
|
|
|
|
2.029890000000 0.662940000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
5 6 4
|
|
|
|
2.646000000000 1.751000000000 0.571300000000 0.143800000000 0.042800000000
|
|
|
|
-1.355408400000 1.147213700000 0.000000000000
|
|
1.611223300000 -1.494352500000 0.000000000000
|
|
0.589381400000 -0.858970400000 0.000000000000
|
|
0.000000000000 1.029724100000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.440000000000 1.329000000000 0.484500000000 0.659500000000 0.086900000000 0.025700000000
|
|
|
|
-0.098769900000 0.000000000000 0.000000000000
|
|
0.743359500000 0.000000000000 0.000000000000
|
|
0.366846200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.083805600000 0.000000000000
|
|
0.000000000000 1.024484100000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.669000000000 1.423000000000 0.509100000000 0.161000000000
|
|
|
|
0.076005900000 0.000000000000
|
|
0.515885200000 0.000000000000
|
|
0.543658500000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
10.885600000000 7.584600000000 5.409160000000 2.817260000000 1.762450000000 0.971207000000 0.502017000000 0.173517000000 0.095434000000 0.054463000000
|
|
|
|
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
|
|
|
|
9.141190000000 6.359950000000 3.848420000000 3.026150000000 1.211530000000 0.889256000000 0.478796000000 0.240352000000 0.128066000000 0.067794000000
|
|
|
|
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
|
|
|
|
11.723300000000 5.950750000000 3.772480000000 1.831550000000 1.271090000000 0.632591000000 0.372955000000 0.181120000000 0.093783000000
|
|
|
|
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
|
|
|
|
11.474300000000 7.070560000000 3.940080000000 2.030970000000 1.358340000000 0.706118000000 0.339074000000 0.150435000000 0.068334000000
|
|
|
|
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
|
|
|
|
10.962600000000 4.176320000000 2.347350000000 1.437040000000 0.733863000000 0.296163000000 0.134077000000
|
|
|
|
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
|
|
|
|
4.612110000000 2.729470000000 1.496760000000 0.601014000000
|
|
|
|
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
|
|
|
|
Rh: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
|
|
|
|
73.975100000000 20.951200000000 7.433790000000 4.943660000000 3.952740000000 2.057210000000 1.055680000000 0.627973000000 0.277428000000 0.154771000000 0.081439000000 0.050288000000
|
|
|
|
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
|
|
|
|
28.102500000000 9.705240000000 6.225420000000 4.005380000000 2.865900000000 1.469080000000 0.808701000000 0.549887000000 0.294584000000 0.142704000000 0.063391000000 0.035058000000
|
|
|
|
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
|
|
|
|
10.006800000000 6.925830000000 5.224150000000 2.812050000000 1.801800000000 1.236070000000 0.747853000000 0.359755000000 0.196766000000 0.092665000000 0.059696000000
|
|
|
|
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
|
|
|
|
8.710950000000 5.677710000000 4.564650000000 2.426780000000 1.719950000000 0.853129000000 0.628994000000 0.438662000000 0.206145000000 0.113566000000
|
|
|
|
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
|
|
|
|
11.614400000000 5.185170000000 3.931350000000 2.465370000000 1.589530000000 0.873640000000 0.637486000000 0.378178000000 0.165023000000
|
|
|
|
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
|
|
|
|
6.147600000000 4.543170000000 2.495370000000 1.657120000000 0.864891000000 0.425842000000
|
|
|
|
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
|
|
|
|
4.316840000000 3.038100000000 1.673830000000 0.840449000000
|
|
|
|
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
|
|
|
|
Rh: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
|
|
|
|
65.889700000000 14.768300000000 7.324820000000 5.659860000000 4.510100000000 2.672780000000 1.459330000000 0.950147000000 0.512950000000 0.302788000000 0.161459000000 0.096170000000 0.063419000000
|
|
|
|
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
|
|
|
|
67.327700000000 21.018500000000 7.834330000000 6.232950000000 4.678100000000 2.853140000000 1.658770000000 1.156090000000 0.491331000000 0.307674000000 0.164843000000 0.090864000000 0.062296000000
|
|
|
|
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
|
|
|
|
22.143800000000 8.660320000000 6.533300000000 5.093440000000 2.983960000000 1.628710000000 1.158150000000 0.729746000000 0.336787000000 0.195097000000 0.089220000000 0.054711000000
|
|
|
|
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
|
|
|
|
10.317500000000 6.719100000000 5.618270000000 3.417570000000 2.034270000000 1.376610000000 0.681233000000 0.411644000000 0.194286000000 0.093632000000 0.045196000000
|
|
|
|
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
|
|
|
|
14.312600000000 9.523520000000 6.354410000000 4.134050000000 2.973290000000 1.851370000000 1.165450000000 0.684142000000 0.317338000000 0.147349000000 0.083978000000
|
|
|
|
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
|
|
|
|
10.791300000000 6.890420000000 4.319040000000 2.649020000000 1.684140000000 0.958841000000 0.582988000000 0.293451000000
|
|
|
|
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
|
|
|
|
9.697150000000 4.309140000000 3.398750000000 2.021520000000 1.059810000000 0.521825000000
|
|
|
|
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
|
|
|
|
4.618910000000 3.525990000000 1.883630000000 0.948580000000
|
|
|
|
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
|
|
|
|
Rh: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
|
|
|
|
69.270000000000 16.461600000000 9.796110000000 5.878540000000 4.251100000000 2.839570000000 1.850510000000 1.173130000000 0.772034000000 0.484593000000 0.275165000000 0.169791000000 0.091925000000 0.055849000000
|
|
|
|
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
|
|
|
|
53.538800000000 12.675000000000 9.069390000000 6.922920000000 5.157380000000 2.880750000000 1.845830000000 1.227650000000 0.856242000000 0.457614000000 0.271841000000 0.141437000000 0.066076000000 0.044097000000
|
|
|
|
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
|
|
|
|
27.316600000000 9.769780000000 7.500080000000 5.543150000000 3.609930000000 2.140530000000 1.281470000000 0.905215000000 0.533527000000 0.287505000000 0.170093000000 0.091640000000 0.049384000000
|
|
|
|
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
|
|
|
|
11.030400000000 7.829460000000 5.848690000000 3.592320000000 2.483130000000 1.599360000000 1.007150000000 0.586422000000 0.360369000000 0.168219000000 0.091325000000 0.049589000000
|
|
|
|
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
|
|
|
|
13.771700000000 9.054480000000 5.441720000000 3.816690000000 2.447460000000 1.721380000000 0.971339000000 0.694908000000 0.403031000000 0.222468000000 0.125011000000 0.070256000000
|
|
|
|
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
|
|
|
|
18.739000000000 9.747350000000 5.685600000000 3.757210000000 2.714850000000 1.748350000000 1.072860000000 0.530182000000 0.261611000000
|
|
|
|
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
|
|
|
|
7.185680000000 5.184300000000 3.053000000000 2.203460000000 1.454460000000 0.760115000000 0.383607000000
|
|
|
|
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
|
|
|
|
4.778230000000 4.049650000000 2.532350000000 1.254540000000 0.625245000000
|
|
|
|
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
|
|
|
|
5.605790000000 4.486100000000 2.377930000000 1.282230000000
|
|
|
|
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
|
|
|
|
Rh: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
|
|
|
|
6.372523100000 5.015045900000 3.089733000000 1.393823900000 0.832233810000 0.361502500000 0.209847650000 0.080022580000
|
|
|
|
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
|
|
|
|
15.021398000000 4.915761100000 2.760721000000 1.426674400000 0.567168320000 0.262924780000 0.095094890000
|
|
|
|
-0.104711930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000693370000 0.000000000000 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
|
|
|
|
5.428023100000 2.956480300000 1.858722900000 0.708029440000 0.476448620000 0.202096700000
|
|
|
|
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
|
|
|
|
5.780165900000 2.800348700000 1.582398700000 0.544593130000 0.222338750000
|
|
|
|
-0.237764170000 0.000000000000 0.000000000000
|
|
3.034771010000 0.000000000000 0.000000000000
|
|
0.541930270000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973733000000 2.411813100000 0.828795010000 0.369280200000
|
|
|
|
0.592162990000 0.000000000000
|
|
2.169609260000 0.000000000000
|
|
-0.060168480000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
8.634240000000 4.426840000000 2.646920000000 1.530040000000 0.733841000000 0.213866000000 0.139439000000 0.059372800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.970100000000 4.969350000000 2.889760000000 1.578030000000 0.504886000000 0.250700000000 0.158243000000
|
|
|
|
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
|
|
|
|
5.880920000000 3.209110000000 1.996600000000 0.922378000000 0.367253000000 0.186487000000
|
|
|
|
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
|
|
|
|
4.091650000000 2.704700000000 1.174840000000 0.457490000000 0.190954000000
|
|
|
|
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
|
|
|
|
3.706440000000 1.947950000000 0.332256000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.977500000000
|
|
|
|
1.000000000000
|
|
|
|
Rh: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
|
|
|
|
8.781690000000 4.230080000000 2.481880000000 1.498360000000 0.775195000000 0.213819000000 0.136837000000 0.059122600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.246430000000 6.082940000000 3.557920000000 1.151020000000 0.887352000000 0.266215000000 0.206080000000
|
|
|
|
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
|
|
|
|
4.374450000000 3.606210000000 2.488250000000 0.855591000000 0.421111000000 0.193814000000
|
|
|
|
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
|
|
|
|
4.968640000000 2.773790000000 1.206000000000 0.515084000000 0.267799000000
|
|
|
|
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
|
|
|
|
2.564550000000 0.987748000000 0.347963000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.574950000000 1.437610000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
9.126900000000 4.356180000000 2.545750000000 1.487740000000 0.759886000000 0.409960000000 0.203730000000 0.115049000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.683390000000 4.569360000000 2.581780000000 1.773960000000 0.588331000000 0.242136000000 0.144066000000
|
|
|
|
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
|
|
|
|
4.396520000000 3.615190000000 1.810000000000 0.861476000000 0.451024000000 0.218674000000
|
|
|
|
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
|
|
|
|
4.187650000000 3.194370000000 1.340740000000 0.661739000000 0.283266000000
|
|
|
|
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
|
|
|
|
3.000860000000 1.646090000000 0.660329000000 0.337144000000
|
|
|
|
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
|
|
|
|
3.341520000000 1.866490000000 0.936093000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.020860000000
|
|
|
|
1.000000000000
|
|
|
|
Rh: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
|
|
|
|
5.323710000000 4.450570000000 3.452350000000 2.173730000000 1.080260000000 0.538160000000 0.298348000000 0.129548000000 0.072507100000 0.039244600000
|
|
|
|
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
|
|
|
|
8.827660000000 5.560100000000 3.304980000000 1.735540000000 1.025200000000 0.450287000000 0.229866000000 0.121123000000 0.043553700000
|
|
|
|
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
|
|
|
|
6.889950000000 5.849250000000 4.468540000000 1.763180000000 1.019360000000 0.469171000000 0.288614000000 0.147200000000
|
|
|
|
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
|
|
|
|
6.682400000000 4.494810000000 2.389090000000 1.275470000000 0.606005000000 0.305161000000 0.173624000000
|
|
|
|
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
|
|
|
|
3.755600000000 2.598500000000 1.055180000000 0.572912000000 0.223781000000
|
|
|
|
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
|
|
|
|
4.760290000000 3.144260000000 1.612160000000 0.718263000000 0.274184000000
|
|
|
|
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
|
|
|
|
3.223260000000 1.142920000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
8.634240000000 4.426840000000 2.646920000000 1.530040000000 0.733841000000 0.213866000000 0.139439000000 0.059372800000 0.010021700000
|
|
|
|
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
|
|
|
|
10.970100000000 4.969350000000 2.889760000000 1.578030000000 0.504886000000 0.250700000000 0.158243000000 0.018739600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.880920000000 3.209110000000 1.996600000000 0.922378000000 0.367253000000 0.186487000000 0.026490700000
|
|
|
|
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
|
|
|
|
4.091650000000 2.704700000000 1.174840000000 0.457490000000 0.190954000000
|
|
|
|
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
|
|
|
|
3.706440000000 1.947950000000 0.332256000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.977500000000
|
|
|
|
1.000000000000
|
|
|
|
Rh: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
|
|
|
|
8.781690000000 4.230080000000 2.481880000000 1.498360000000 0.775195000000 0.213819000000 0.136837000000 0.059122600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.246430000000 6.082940000000 3.557920000000 1.151020000000 0.887352000000 0.266215000000 0.206080000000
|
|
|
|
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
|
|
|
|
4.374450000000 3.606210000000 2.488250000000 0.855591000000 0.421111000000 0.193814000000
|
|
|
|
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
|
|
|
|
4.968640000000 2.773790000000 1.206000000000 0.515084000000 0.267799000000
|
|
|
|
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
|
|
|
|
2.564550000000 0.987748000000 0.347963000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.574950000000 1.437610000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
9.126900000000 4.356180000000 2.545750000000 1.487740000000 0.759886000000 0.409960000000 0.203730000000 0.115049000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.683390000000 4.569360000000 2.581780000000 1.773960000000 0.588331000000 0.242136000000 0.144066000000
|
|
|
|
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
|
|
|
|
4.396520000000 3.615190000000 1.810000000000 0.861476000000 0.451024000000 0.218674000000
|
|
|
|
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
|
|
|
|
4.187650000000 3.194370000000 1.340740000000 0.661739000000 0.283266000000
|
|
|
|
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
|
|
|
|
3.000860000000 1.646090000000 0.660329000000 0.337144000000
|
|
|
|
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
|
|
|
|
3.341520000000 1.866490000000 0.936093000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.020860000000
|
|
|
|
1.000000000000
|
|
|
|
Rh: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
|
|
|
|
5.323710000000 4.450570000000 3.452350000000 2.173730000000 1.080260000000 0.538160000000 0.298348000000 0.129548000000 0.072507100000 0.039244600000
|
|
|
|
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
|
|
|
|
8.827660000000 5.560100000000 3.304980000000 1.735540000000 1.025200000000 0.450287000000 0.229866000000 0.121123000000 0.043553700000
|
|
|
|
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
|
|
|
|
6.889950000000 5.849250000000 4.468540000000 1.763180000000 1.019360000000 0.469171000000 0.288614000000 0.147200000000
|
|
|
|
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
|
|
|
|
6.682400000000 4.494810000000 2.389090000000 1.275470000000 0.606005000000 0.305161000000 0.173624000000
|
|
|
|
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
|
|
|
|
3.755600000000 2.598500000000 1.055180000000 0.572912000000 0.223781000000
|
|
|
|
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
|
|
|
|
4.760290000000 3.144260000000 1.612160000000 0.718263000000 0.274184000000
|
|
|
|
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
|
|
|
|
3.223260000000 1.142920000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
22.115812100000 13.647023500000 8.421330300000 5.196733500000 3.206907600000 1.979009800000 1.221277200000 0.753675800000 0.465112700000 0.287034700000 0.177138300000 0.109318000000 0.067463800000
|
|
|
|
0.036594078100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.042157505100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.998440593200 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
|
|
|
|
61.825854200000 34.335985400000 19.069398900000 10.590872500000 5.882106300000 3.266927800000 1.814474600000 1.007780800000 0.559737300000 0.310888400000 0.172673700000 0.095906500000
|
|
|
|
0.022638352100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.096606487100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077235423200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.992063194100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
12.442076800000 6.575831300000 3.515340000000 1.898139000000 1.033709700000 0.566928600000 0.312645700000 0.173099100000 0.096066400000 0.053357300000
|
|
|
|
0.131413659700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.991327619900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
14.445846400000 7.064858300000 3.336151100000 1.617706600000 0.685130300000 0.378198100000 0.189478400000 0.101367700000 0.055496100000
|
|
|
|
0.000521509400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.999999864000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
17.887411300000 3.358903200000 1.544390300000 0.710107300000 0.326509100000 0.116138000000
|
|
|
|
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
|
|
|
|
4.881221166900 2.040837366700 0.853273600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.555510898900 1.111583000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Rh: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
|
|
|
|
29.310119000000 17.241246000000 10.141909100000 5.965828700000 3.372378900000 1.983752300000 1.149606200000 0.672868300000 0.395804900000 0.228222500000 0.090787100000
|
|
|
|
0.230838700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.685574200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
5.461956000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-6.570489300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.569222400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 4.104238600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.615772500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.771572400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.191522500000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.135433300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.003127400000
|
|
|
|
4.473472100000 2.198580900000 1.065362200000 0.511926600000 0.245307100000
|
|
|
|
-0.000101800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.034625000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.080652800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.017119600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.015289700000
|
|
|
|
6.574962200000 2.810415900000 1.262992800000 0.585633400000 0.274459800000
|
|
|
|
0.023571100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.056758400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.059312200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.009982600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005063800000
|
|
|
|
1.797136300000 0.772628000000 0.330093500000
|
|
|
|
-0.024055800000 0.000000000000
|
|
0.016417000000 0.000000000000
|
|
0.000000000000 0.004127500000
|
|
|
|
7.066739700000 2.480790100000 0.865442200000
|
|
|
|
0.008133400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.057279600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.016779900000
|
|
|
|
Rh:def2-ECP-28
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 28 LMAX =3
|
|
f-ul
|
|
-30.093455720000 2 12.310000000000
|
|
-5.218481920000 2 6.160000000000
|
|
s-ul
|
|
225.347753530000 2 11.720000000000
|
|
32.823188980000 2 5.820000000000
|
|
30.093455720000 2 12.310000000000
|
|
5.218481920000 2 6.160000000000
|
|
p-ul
|
|
158.709411590000 2 10.420000000000
|
|
26.444100490000 2 5.450000000000
|
|
30.093455720000 2 12.310000000000
|
|
5.218481920000 2 6.160000000000
|
|
d-ul
|
|
62.758625720000 2 8.820000000000
|
|
10.978719470000 2 3.870000000000
|
|
30.093455720000 2 12.310000000000
|
|
5.218481920000 2 6.160000000000
|
|
*
|
|
|
|
Rh:LANL2DZ-ECP-28
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 28 LMAX =3
|
|
f-ul
|
|
-0.053895800000 0 600.324303200000
|
|
-20.131628200000 1 157.691017600000
|
|
-105.365412100000 2 49.884199500000
|
|
-42.327437000000 2 15.596689500000
|
|
-3.665404300000 2 5.509929600000
|
|
s-ul
|
|
2.975372800000 0 59.344252600000
|
|
25.123030600000 1 83.742606100000
|
|
626.092614500000 2 18.453024800000
|
|
-812.254938500000 2 12.419460600000
|
|
467.372934000000 2 8.817291300000
|
|
p-ul
|
|
4.953721300000 0 53.430906800000
|
|
20.487111600000 1 65.667184300000
|
|
598.012013900000 2 16.836986200000
|
|
-718.405902800000 2 11.304213600000
|
|
382.817315100000 2 8.031244400000
|
|
d-ul
|
|
3.027953200000 0 64.399365300000
|
|
24.752651600000 1 43.462505300000
|
|
142.684428900000 2 19.402030100000
|
|
32.140685700000 2 4.687932800000
|
|
*
|
|
|
|
Rh:MCDHF-ECP-28
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 28 LMAX =4
|
|
g-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
225.312054000000 2 12.194816000000
|
|
32.441582000000 2 5.405137000000
|
|
p-ul
|
|
52.872826000000 2 11.280755000000
|
|
105.745526000000 2 10.927248000000
|
|
8.619344000000 2 5.090117000000
|
|
16.973459000000 2 4.851832000000
|
|
d-ul
|
|
25.108501000000 2 9.136337000000
|
|
37.695731000000 2 8.964808000000
|
|
4.202584000000 2 3.643612000000
|
|
6.292790000000 2 3.636007000000
|
|
f-ul
|
|
-9.673568000000 2 8.616228000000
|
|
-12.899847000000 2 8.629435000000
|
|
*
|
|
|