mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
5547 lines
695 KiB
Plaintext
Executable File
5547 lines
695 KiB
Plaintext
Executable File
P:cc-pVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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4 3 1
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12 8 1
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94840.000000000000 14220.000000000000 3236.000000000000 917.100000000000 299.500000000000 108.100000000000 42.180000000000 17.280000000000 4.858000000000 1.818000000000 0.337200000000 0.123200000000
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0.000255510000 -0.000069690000 0.000019120000 0.000000000000
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0.001981930000 -0.000535270000 0.000147220000 0.000000000000
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0.010276000000 -0.002837090000 0.000777910000 0.000000000000
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0.041482300000 -0.011398300000 0.003145460000 0.000000000000
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0.131984000000 -0.039292900000 0.010820000000 0.000000000000
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0.308662000000 -0.099636400000 0.027995700000 0.000000000000
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0.420647000000 -0.197983000000 0.056397800000 0.000000000000
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0.222878000000 -0.114860000000 0.035819000000 0.000000000000
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0.016403500000 0.518595000000 -0.193387000000 0.000000000000
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-0.002542550000 0.601847000000 -0.372097000000 0.000000000000
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0.000748050000 0.036861200000 0.624246000000 0.000000000000
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-0.000330960000 -0.009707590000 0.551721000000 1.000000000000
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370.500000000000 87.330000000000 27.590000000000 10.000000000000 3.825000000000 1.494000000000 0.392100000000 0.118600000000
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0.003950050000 -0.000959830000 0.000000000000
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0.030249200000 -0.007111770000 0.000000000000
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0.129554000000 -0.032712200000 0.000000000000
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0.327594000000 -0.079578400000 0.000000000000
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0.456992000000 -0.135016000000 0.000000000000
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0.253086000000 -0.009105850000 0.000000000000
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0.016879800000 0.537802000000 0.000000000000
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-0.002070930000 0.569066000000 1.000000000000
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0.373000000000
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1.000000000000
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P:cc-pVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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5 4 2 1
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15 9 2 1
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312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 4.283000000000 1.805000000000 0.615800000000 0.278200000000 0.105500000000
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0.000057700000 -0.000015670000 0.000004310000 0.000000000000 0.000000000000
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0.000448300000 -0.000121720000 0.000033420000 0.000000000000 0.000000000000
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0.002349390000 -0.000639670000 0.000175890000 0.000000000000 0.000000000000
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0.009782650000 -0.002674260000 0.000734340000 0.000000000000 0.000000000000
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0.034146700000 -0.009498310000 0.002617750000 0.000000000000 0.000000000000
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0.100204000000 -0.028934900000 0.007978520000 0.000000000000 0.000000000000
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0.234372000000 -0.074512100000 0.020794000000 0.000000000000 0.000000000000
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0.382434000000 -0.149938000000 0.042444600000 0.000000000000 0.000000000000
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0.318088000000 -0.189467000000 0.056343600000 0.000000000000 0.000000000000
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0.070778800000 0.036327000000 -0.012735800000 0.000000000000 0.000000000000
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-0.001817990000 0.528816000000 -0.196495000000 0.000000000000 0.000000000000
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0.002161800000 0.519115000000 -0.353555000000 0.000000000000 0.000000000000
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-0.000834740000 0.060554700000 0.074140700000 1.000000000000 0.000000000000
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0.000432300000 -0.009256950000 0.700912000000 0.000000000000 0.000000000000
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-0.000114250000 0.002103720000 0.404739000000 0.000000000000 1.000000000000
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504.900000000000 119.400000000000 37.960000000000 13.950000000000 5.457000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000
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0.002337280000 -0.000555240000 0.000000000000 0.000000000000
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0.018541000000 -0.004459130000 0.000000000000 0.000000000000
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0.084969300000 -0.020635000000 0.000000000000 0.000000000000
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0.244615000000 -0.061769400000 0.000000000000 0.000000000000
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0.422766000000 -0.108924000000 0.000000000000 0.000000000000
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0.368439000000 -0.105599000000 0.000000000000 0.000000000000
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0.077273400000 0.153483000000 1.000000000000 0.000000000000
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-0.003790050000 0.576981000000 0.000000000000 0.000000000000
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0.001599390000 0.422439000000 0.000000000000 1.000000000000
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0.216000000000 0.652000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.452000000000
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1.000000000000
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P:cc-pVQZ
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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6 5 3 2 1
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16 11 3 2 1
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615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 7.859000000000 3.547000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000
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0.000024750000 -0.000006720000 0.000001850000 0.000000000000 0.000000000000 0.000000000000
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0.000192470000 -0.000052230000 0.000014340000 0.000000000000 0.000000000000 0.000000000000
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0.001012020000 -0.000275360000 0.000075720000 0.000000000000 0.000000000000 0.000000000000
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0.004272610000 -0.001163070000 0.000319200000 0.000000000000 0.000000000000 0.000000000000
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0.015416100000 -0.004242810000 0.001168510000 0.000000000000 0.000000000000 0.000000000000
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0.048597600000 -0.013611400000 0.003742670000 0.000000000000 0.000000000000 0.000000000000
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0.130060000000 -0.038511400000 0.010681700000 0.000000000000 0.000000000000 0.000000000000
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0.274514000000 -0.090664300000 0.025265700000 0.000000000000 0.000000000000 0.000000000000
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0.385402000000 -0.166584000000 0.047928300000 0.000000000000 0.000000000000 0.000000000000
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0.255934000000 -0.161447000000 0.047709600000 0.000000000000 0.000000000000 0.000000000000
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0.039123700000 0.146781000000 -0.046652500000 0.000000000000 0.000000000000 0.000000000000
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-0.003680100000 0.566682000000 -0.234968000000 0.000000000000 0.000000000000 0.000000000000
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0.002082110000 0.416433000000 -0.311337000000 0.000000000000 0.000000000000 0.000000000000
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-0.000788480000 0.034384400000 0.257109000000 1.000000000000 0.000000000000 0.000000000000
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0.000454050000 -0.007806380000 0.653655000000 0.000000000000 1.000000000000 0.000000000000
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-0.000126640000 0.001922590000 0.294212000000 0.000000000000 0.000000000000 1.000000000000
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1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 7.056000000000 3.130000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000
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0.000421020000 -0.000100830000 0.000000000000 0.000000000000 0.000000000000
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0.003609850000 -0.000854500000 0.000000000000 0.000000000000 0.000000000000
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0.018921700000 -0.004571160000 0.000000000000 0.000000000000 0.000000000000
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0.070556000000 -0.017032700000 0.000000000000 0.000000000000 0.000000000000
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0.188157000000 -0.047520400000 0.000000000000 0.000000000000 0.000000000000
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0.338709000000 -0.085278600000 0.000000000000 0.000000000000 0.000000000000
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0.381943000000 -0.109676000000 0.000000000000 0.000000000000 0.000000000000
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0.195261000000 -0.016118100000 0.000000000000 0.000000000000 0.000000000000
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0.019941600000 0.322893000000 1.000000000000 0.000000000000 0.000000000000
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-0.001351210000 0.545738000000 0.000000000000 1.000000000000 0.000000000000
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0.000517140000 0.268538000000 0.000000000000 0.000000000000 1.000000000000
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0.165000000000 0.413000000000 1.036000000000
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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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0.280000000000 0.703000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.597000000000
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1.000000000000
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P:cc-pV5Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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7 6 4 3 2 1
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20 12 4 3 2 1
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4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000
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0.000001970000 -0.000000530000 0.000000150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000015300000 -0.000004150000 0.000001140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000080480000 -0.000021850000 0.000006010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000339740000 -0.000092330000 0.000025340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001232910000 -0.000335110000 0.000092160000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004013450000 -0.001095080000 0.000300560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011912400000 -0.003267980000 0.000899880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.032251100000 -0.008999510000 0.002473540000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.078664300000 -0.022652800000 0.006268120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.166458000000 -0.051465000000 0.014259800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.283039000000 -0.100186000000 0.028276900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.331942000000 -0.155075000000 0.044512400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.203352000000 -0.133818000000 0.040721700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.038318300000 0.087836100000 -0.030190800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.000384720000 0.422581000000 -0.152894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001587440000 0.474899000000 -0.282411000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.000413380000 0.165002000000 -0.148522000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000152840000 0.008468620000 0.393563000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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-0.000082700000 -0.000291760000 0.617327000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000018410000 0.000285340000 0.214612000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000
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0.000215920000 -0.000051140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001875360000 -0.000448360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.010174200000 -0.002423400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.039985600000 -0.009698260000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.118563000000 -0.029096500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.251816000000 -0.064172600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.366565000000 -0.094507100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.316177000000 -0.093470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.104700000000 0.052061100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.006098620000 0.374624000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000502080000 0.509097000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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-0.000029560000 0.215116000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.166000000000 0.418000000000 1.054000000000 2.656000000000
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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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0.219000000000 0.450000000000 0.923000000000
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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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0.412000000000 0.903000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.745000000000
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1.000000000000
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P:cc-pV6Z
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Dunning's correlation consistent basis set
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7
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0 1 2 3 4 5 6
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8 7 5 4 3 2 1
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21 14 5 4 3 2 1
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5384000.000000000000 806200.000000000000 183600.000000000000 52250.000000000000 17390.000000000000 6523.000000000000 2687.000000000000 1178.000000000000 536.200000000000 251.500000000000 121.300000000000 59.880000000000 30.050000000000 15.120000000000 7.010000000000 3.441000000000 1.712000000000 0.833700000000 0.391200000000 0.177700000000 0.079390000000
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0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000012800000 -0.000003500000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000067200000 -0.000018300000 0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000279700000 -0.000075900000 0.000020900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000976700000 -0.000265700000 0.000073000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002968400000 -0.000808000000 0.000222100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.008124000000 -0.002227300000 0.000612200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.020920000000 -0.005783300000 0.001591800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.050559000000 -0.014343800000 0.003953400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.110479000000 -0.032706100000 0.009057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.206957000000 -0.067371600000 0.018790900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.304737000000 -0.117647000000 0.033383100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.292952000000 -0.157280000000 0.045948400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135561000000 -0.083854400000 0.025524000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017320800000 0.199718000000 -0.066949600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000035200000 0.498605000000 -0.203645000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000803300000 0.389815000000 -0.287228000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000243800000 0.074341000000 -0.033821100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000098700000 0.000738000000 0.454482000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000051200000 0.000927600000 0.568791000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000010100000 -0.000001700000 0.178590000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4552.000000000000 1078.000000000000 350.100000000000 133.800000000000 56.520000000000 25.580000000000 12.140000000000 5.902000000000 2.910000000000 1.435000000000 0.657000000000 0.300500000000 0.134000000000 0.057830000000
|
|
|
|
0.000052000000 -0.000012400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000460400000 -0.000109400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002620800000 -0.000625600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011187300000 -0.002673400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037822900000 -0.009155200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102116000000 -0.025099300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.210314000000 -0.053181000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317383000000 -0.081588800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327165000000 -0.091972500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177687000000 -0.029266800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029358000000 0.187996000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000076800000 0.427191000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000672000000 0.410146000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000116800000 0.126465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.300800000000 1.834600000000 0.782600000000 0.333900000000 0.142400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.816000000000 0.880600000000 0.427000000000 0.207000000000
|
|
|
|
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
|
|
|
|
1.061600000000 0.579100000000 0.315900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.085000000000 0.527700000000
|
|
|
|
1.000000000000 0.000000000000
|
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0.000000000000 1.000000000000
|
|
|
|
0.889000000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
94840.000000000000 14220.000000000000 3236.000000000000 917.100000000000 299.500000000000 108.100000000000 42.180000000000 17.280000000000 4.858000000000 1.818000000000 0.337200000000 0.123200000000 5.977000000000
|
|
|
|
0.000255510000 -0.000069690000 0.000019120000 0.000000000000 0.000000000000
|
|
0.001981930000 -0.000535270000 0.000147220000 0.000000000000 0.000000000000
|
|
0.010276000000 -0.002837090000 0.000777910000 0.000000000000 0.000000000000
|
|
0.041482300000 -0.011398300000 0.003145460000 0.000000000000 0.000000000000
|
|
0.131984000000 -0.039292900000 0.010820000000 0.000000000000 0.000000000000
|
|
0.308662000000 -0.099636400000 0.027995700000 0.000000000000 0.000000000000
|
|
0.420647000000 -0.197983000000 0.056397800000 0.000000000000 0.000000000000
|
|
0.222878000000 -0.114860000000 0.035819000000 0.000000000000 0.000000000000
|
|
0.016403500000 0.518595000000 -0.193387000000 0.000000000000 0.000000000000
|
|
-0.002542550000 0.601847000000 -0.372097000000 0.000000000000 0.000000000000
|
|
0.000748050000 0.036861200000 0.624246000000 0.000000000000 0.000000000000
|
|
-0.000330960000 -0.009707590000 0.551721000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
370.500000000000 87.330000000000 27.590000000000 10.000000000000 3.825000000000 1.494000000000 0.392100000000 0.118600000000 2.524000000000
|
|
|
|
0.003950050000 -0.000959830000 0.000000000000 0.000000000000
|
|
0.030249200000 -0.007111770000 0.000000000000 0.000000000000
|
|
0.129554000000 -0.032712200000 0.000000000000 0.000000000000
|
|
0.327594000000 -0.079578400000 0.000000000000 0.000000000000
|
|
0.456992000000 -0.135016000000 0.000000000000 0.000000000000
|
|
0.253086000000 -0.009105850000 0.000000000000 0.000000000000
|
|
0.016879800000 0.537802000000 0.000000000000 0.000000000000
|
|
-0.002070930000 0.569066000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.373000000000 7.020000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
17 11 4 2
|
|
|
|
312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 4.283000000000 1.805000000000 0.615800000000 0.278200000000 0.105500000000 2.006000000000 10.978000000000
|
|
|
|
0.000057700000 -0.000015670000 0.000004310000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448300000 -0.000121720000 0.000033420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002349390000 -0.000639670000 0.000175890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009782650000 -0.002674260000 0.000734340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034146700000 -0.009498310000 0.002617750000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.100204000000 -0.028934900000 0.007978520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234372000000 -0.074512100000 0.020794000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382434000000 -0.149938000000 0.042444600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318088000000 -0.189467000000 0.056343600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070778800000 0.036327000000 -0.012735800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001817990000 0.528816000000 -0.196495000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002161800000 0.519115000000 -0.353555000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000834740000 0.060554700000 0.074140700000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000432300000 -0.009256950000 0.700912000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000114250000 0.002103720000 0.404739000000 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
|
|
|
|
504.900000000000 119.400000000000 37.960000000000 13.950000000000 5.457000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000 2.701000000000 7.084000000000
|
|
|
|
0.002337280000 -0.000555240000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018541000000 -0.004459130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084969300000 -0.020635000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244615000000 -0.061769400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422766000000 -0.108924000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368439000000 -0.105599000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077273400000 0.153483000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003790050000 0.576981000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001599390000 0.422439000000 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
|
|
|
|
0.216000000000 0.652000000000 4.056000000000 12.891000000000
|
|
|
|
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
|
|
|
|
0.452000000000 8.462000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
19 14 6 4 2
|
|
|
|
615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 7.859000000000 3.547000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000 3.935000000000 7.640000000000 14.831000000000
|
|
|
|
0.000024750000 -0.000006720000 0.000001850000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000192470000 -0.000052230000 0.000014340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001012020000 -0.000275360000 0.000075720000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004272610000 -0.001163070000 0.000319200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015416100000 -0.004242810000 0.001168510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048597600000 -0.013611400000 0.003742670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130060000000 -0.038511400000 0.010681700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274514000000 -0.090664300000 0.025265700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.385402000000 -0.166584000000 0.047928300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255934000000 -0.161447000000 0.047709600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039123700000 0.146781000000 -0.046652500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003680100000 0.566682000000 -0.234968000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002082110000 0.416433000000 -0.311337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000788480000 0.034384400000 0.257109000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000454050000 -0.007806380000 0.653655000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000126640000 0.001922590000 0.294212000000 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
|
|
|
|
1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 7.056000000000 3.130000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000 3.232000000000 7.073000000000 15.523000000000
|
|
|
|
0.000421020000 -0.000100830000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003609850000 -0.000854500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018921700000 -0.004571160000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070556000000 -0.017032700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188157000000 -0.047520400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338709000000 -0.085278600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381943000000 -0.109676000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.195261000000 -0.016118100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019941600000 0.322893000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001351210000 0.545738000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000517140000 0.268538000000 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
|
|
|
|
0.165000000000 0.413000000000 1.036000000000 3.654000000000 9.250000000000 23.417000000000
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000 5.161000000000 14.207000000000
|
|
|
|
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
|
|
|
|
0.597000000000 10.448000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
20 12 8 6 4 2
|
|
|
|
4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000
|
|
|
|
0.000001970000 -0.000000530000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000015300000 -0.000004150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000080480000 -0.000021850000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339740000 -0.000092330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001232910000 -0.000335110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004013450000 -0.001095080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011912400000 -0.003267980000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032251100000 -0.008999510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078664300000 -0.022652800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.166458000000 -0.051465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283039000000 -0.100186000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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
|
|
|
|
2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000
|
|
|
|
0.000215920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001875360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010174200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
0.166000000000 0.418000000000 1.054000000000 2.656000000000 5.792000000000 11.760000000000 23.878000000000 48.483000000000
|
|
|
|
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
|
|
|
|
0.219000000000 0.450000000000 0.923000000000 4.091000000000 9.683000000000 22.920000000000
|
|
|
|
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
|
|
|
|
0.412000000000 0.903000000000 6.717000000000 17.322000000000
|
|
|
|
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
|
|
|
|
0.745000000000 12.811000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
26 19 10 8 6 4 2
|
|
|
|
5384000.000000000000 806200.000000000000 183600.000000000000 52250.000000000000 17390.000000000000 6523.000000000000 2687.000000000000 1178.000000000000 536.200000000000 251.500000000000 121.300000000000 59.880000000000 30.050000000000 15.120000000000 7.010000000000 3.441000000000 1.712000000000 0.833700000000 0.391200000000 0.177700000000 0.079390000000 59.880000000000 30.050000000000 15.120000000000 7.010000000000 3.441000000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012800000 -0.000003500000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 -0.000018300000 0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000279700000 -0.000075900000 0.000020900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000976700000 -0.000265700000 0.000073000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002968400000 -0.000808000000 0.000222100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008124000000 -0.002227300000 0.000612200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020920000000 -0.005783300000 0.001591800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050559000000 -0.014343800000 0.003953400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110479000000 -0.032706100000 0.009057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.206957000000 -0.067371600000 0.018790900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304737000000 -0.117647000000 0.033383100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292952000000 -0.157280000000 0.045948400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135561000000 -0.083854400000 0.025524000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017320800000 0.199718000000 -0.066949600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000035200000 0.498605000000 -0.203645000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000803300000 0.389815000000 -0.287228000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000243800000 0.074341000000 -0.033821100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000098700000 0.000738000000 0.454482000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000051200000 0.000927600000 0.568791000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000010100000 -0.000001700000 0.178590000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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
|
|
|
|
4552.000000000000 1078.000000000000 350.100000000000 133.800000000000 56.520000000000 25.580000000000 12.140000000000 5.902000000000 2.910000000000 1.435000000000 0.657000000000 0.300500000000 0.134000000000 0.057830000000 56.520000000000 25.580000000000 12.140000000000 5.902000000000 2.910000000000
|
|
|
|
0.000052000000 -0.000012400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000460400000 -0.000109400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002620800000 -0.000625600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011187300000 -0.002673400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037822900000 -0.009155200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102116000000 -0.025099300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.210314000000 -0.053181000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317383000000 -0.081588800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327165000000 -0.091972500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177687000000 -0.029266800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029358000000 0.187996000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000076800000 0.427191000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000672000000 0.410146000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000116800000 0.126465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.300800000000 1.834600000000 0.782600000000 0.333900000000 0.142400000000 73.425700000000 42.714900000000 24.849100000000 14.455800000000 8.409600000000
|
|
|
|
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
|
|
|
|
1.816000000000 0.880600000000 0.427000000000 0.207000000000 38.898900000000 19.656800000000 9.933200000000 5.019600000000
|
|
|
|
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
|
|
|
|
1.061600000000 0.579100000000 0.315900000000 24.765600000000 11.215500000000 5.079100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.085000000000 0.527700000000 20.993900000000 8.851200000000
|
|
|
|
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
|
|
|
|
0.889000000000 15.032000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
94840.000000000000 14220.000000000000 3236.000000000000 917.100000000000 299.500000000000 108.100000000000 42.180000000000 17.280000000000 4.858000000000 1.818000000000 0.337200000000 0.123200000000 0.041700000000
|
|
|
|
0.000255510000 -0.000069690000 0.000019120000 0.000000000000 0.000000000000
|
|
0.001981930000 -0.000535270000 0.000147220000 0.000000000000 0.000000000000
|
|
0.010276000000 -0.002837090000 0.000777910000 0.000000000000 0.000000000000
|
|
0.041482300000 -0.011398300000 0.003145460000 0.000000000000 0.000000000000
|
|
0.131984000000 -0.039292900000 0.010820000000 0.000000000000 0.000000000000
|
|
0.308662000000 -0.099636400000 0.027995700000 0.000000000000 0.000000000000
|
|
0.420647000000 -0.197983000000 0.056397800000 0.000000000000 0.000000000000
|
|
0.222878000000 -0.114860000000 0.035819000000 0.000000000000 0.000000000000
|
|
0.016403500000 0.518595000000 -0.193387000000 0.000000000000 0.000000000000
|
|
-0.002542550000 0.601847000000 -0.372097000000 0.000000000000 0.000000000000
|
|
0.000748050000 0.036861200000 0.624246000000 0.000000000000 0.000000000000
|
|
-0.000330960000 -0.009707590000 0.551721000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
370.500000000000 87.330000000000 27.590000000000 10.000000000000 3.825000000000 1.494000000000 0.392100000000 0.118600000000 0.034300000000
|
|
|
|
0.003950050000 -0.000959830000 0.000000000000 0.000000000000
|
|
0.030249200000 -0.007111770000 0.000000000000 0.000000000000
|
|
0.129554000000 -0.032712200000 0.000000000000 0.000000000000
|
|
0.327594000000 -0.079578400000 0.000000000000 0.000000000000
|
|
0.456992000000 -0.135016000000 0.000000000000 0.000000000000
|
|
0.253086000000 -0.009105850000 0.000000000000 0.000000000000
|
|
0.016879800000 0.537802000000 0.000000000000 0.000000000000
|
|
-0.002070930000 0.569066000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.373000000000 0.113000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 2
|
|
16 10 3 2
|
|
|
|
312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 4.283000000000 1.805000000000 0.615800000000 0.278200000000 0.105500000000 0.040900000000
|
|
|
|
0.000057700000 -0.000015700000 0.000004300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448300000 -0.000121700000 0.000033400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002349400000 -0.000639700000 0.000175900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009782700000 -0.002674300000 0.000734300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034146700000 -0.009498300000 0.002617700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.100204000000 -0.028934900000 0.007978500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234372000000 -0.074512100000 0.020794000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382434000000 -0.149938000000 0.042444600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318088000000 -0.189467000000 0.056343600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070778800000 0.036327000000 -0.012735800000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001818000000 0.528816000000 -0.196495000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002161800000 0.519115000000 -0.353555000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000834700000 0.060554700000 0.074140700000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000432300000 -0.009257000000 0.700912000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000114300000 0.002103700000 0.404739000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
504.900000000000 119.400000000000 37.960000000000 13.950000000000 5.457000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000 0.030700000000
|
|
|
|
0.002337300000 -0.000555200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018541000000 -0.004459100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084969300000 -0.020635000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244615000000 -0.061769400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422766000000 -0.108924000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368439000000 -0.105599000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077273400000 0.153483000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.003790100000 0.576981000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001599400000 0.422439000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.216000000000 0.652000000000 0.077500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.452000000000 0.165000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 2
|
|
17 12 4 3 2
|
|
|
|
615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 7.859000000000 3.547000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000 0.035400000000
|
|
|
|
0.000024700000 -0.000006700000 0.000001800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000192500000 -0.000052200000 0.000014300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001012000000 -0.000275400000 0.000075700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004272600000 -0.001163100000 0.000319200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015416100000 -0.004242800000 0.001168500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048597600000 -0.013611400000 0.003742700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130060000000 -0.038511400000 0.010681700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274514000000 -0.090664300000 0.025265700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.385402000000 -0.166584000000 0.047928300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255934000000 -0.161447000000 0.047709600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039123700000 0.146781000000 -0.046652500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003680100000 0.566682000000 -0.234968000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002082100000 0.416433000000 -0.311337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000788500000 0.034384400000 0.257109000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000454100000 -0.007806400000 0.653655000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000126600000 0.001922600000 0.294212000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 7.056000000000 3.130000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000 0.027200000000
|
|
|
|
0.000421000000 -0.000100800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003609900000 -0.000854500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018921700000 -0.004571200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070556000000 -0.017032700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188157000000 -0.047520400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338709000000 -0.085278600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381943000000 -0.109676000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.195261000000 -0.016118100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019941600000 0.322893000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001351200000 0.545738000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000517100000 0.268538000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.165000000000 0.413000000000 1.036000000000 0.059400000000
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000 0.109000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.597000000000 0.250000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 5 4 3 2
|
|
21 13 5 4 3 2
|
|
|
|
4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000 0.033500000000
|
|
|
|
0.000002000000 -0.000000500000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000015300000 -0.000004200000 0.000001100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000080500000 -0.000021800000 0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339700000 -0.000092300000 0.000025300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001232900000 -0.000335100000 0.000092200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004013500000 -0.001095100000 0.000300600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011912400000 -0.003268000000 0.000899900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032251100000 -0.008999500000 0.002473500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078664300000 -0.022652800000 0.006268100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.166458000000 -0.051465000000 0.014259800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283039000000 -0.100186000000 0.028276900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331942000000 -0.155075000000 0.044512400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.203352000000 -0.133818000000 0.040721700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038318300000 0.087836100000 -0.030190800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000384700000 0.422581000000 -0.152894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001587400000 0.474899000000 -0.282411000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000413400000 0.165002000000 -0.148522000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000152800000 0.008468600000 0.393563000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000082700000 -0.000291800000 0.617327000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000018400000 0.000285300000 0.214612000000 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
|
|
|
|
2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000 0.025300000000
|
|
|
|
0.000215900000 -0.000051100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001875400000 -0.000448400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010174200000 -0.002423400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039985600000 -0.009698300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118563000000 -0.029096500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.251816000000 -0.064172600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366565000000 -0.094507100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316177000000 -0.093470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104700000000 0.052061100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006098600000 0.374624000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000502100000 0.509097000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000029600000 0.215116000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.166000000000 0.418000000000 1.054000000000 2.656000000000 0.062400000000
|
|
|
|
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
|
|
|
|
0.219000000000 0.450000000000 0.923000000000 0.095000000000
|
|
|
|
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
|
|
|
|
0.412000000000 0.903000000000 0.184000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.745000000000 0.372000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 6 5 4 3 2
|
|
22 15 6 5 4 3 2
|
|
|
|
5384000.000000000000 806200.000000000000 183600.000000000000 52250.000000000000 17390.000000000000 6523.000000000000 2687.000000000000 1178.000000000000 536.200000000000 251.500000000000 121.300000000000 59.880000000000 30.050000000000 15.120000000000 7.010000000000 3.441000000000 1.712000000000 0.833700000000 0.391200000000 0.177700000000 0.079390000000 0.032280000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012800000 -0.000003500000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 -0.000018300000 0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000279700000 -0.000075900000 0.000020900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000976700000 -0.000265700000 0.000073000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002968400000 -0.000808000000 0.000222100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008124000000 -0.002227300000 0.000612200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020920000000 -0.005783300000 0.001591800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050559000000 -0.014343800000 0.003953400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110479000000 -0.032706100000 0.009057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.206957000000 -0.067371600000 0.018790900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304737000000 -0.117647000000 0.033383100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292952000000 -0.157280000000 0.045948400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135561000000 -0.083854400000 0.025524000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017320800000 0.199718000000 -0.066949600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000035200000 0.498605000000 -0.203645000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000803300000 0.389815000000 -0.287228000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000243800000 0.074341000000 -0.033821100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000098700000 0.000738000000 0.454482000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000051200000 0.000927600000 0.568791000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000010100000 -0.000001700000 0.178590000000 0.000000000000 0.000000000000 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
|
|
|
|
4552.000000000000 1078.000000000000 350.100000000000 133.800000000000 56.520000000000 25.580000000000 12.140000000000 5.902000000000 2.910000000000 1.435000000000 0.657000000000 0.300500000000 0.134000000000 0.057830000000 0.021970000000
|
|
|
|
0.000052000000 -0.000012400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000460400000 -0.000109400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002620800000 -0.000625600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011187300000 -0.002673400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037822900000 -0.009155200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102116000000 -0.025099300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.210314000000 -0.053181000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317383000000 -0.081588800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327165000000 -0.091972500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177687000000 -0.029266800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029358000000 0.187996000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000076800000 0.427191000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000672000000 0.410146000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000116800000 0.126465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.300800000000 1.834600000000 0.782600000000 0.333900000000 0.142400000000 0.054920000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.816000000000 0.880600000000 0.427000000000 0.207000000000 0.087100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.061600000000 0.579100000000 0.315900000000 0.147000000000
|
|
|
|
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
|
|
|
|
1.085000000000 0.527700000000 0.287400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.889000000000 0.515100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
94840.000000000000 14220.000000000000 3236.000000000000 917.100000000000 299.500000000000 108.100000000000 42.180000000000 17.280000000000 4.858000000000 1.818000000000 0.337200000000 0.123200000000 5.977000000000 0.041700000000
|
|
|
|
0.000255500000 -0.000069700000 0.000019100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001981900000 -0.000535300000 0.000147200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010276000000 -0.002837100000 0.000777900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041482300000 -0.011398300000 0.003145500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131984000000 -0.039292900000 0.010820000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.308662000000 -0.099636400000 0.027995700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.420647000000 -0.197983000000 0.056397800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.222878000000 -0.114860000000 0.035819000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016403500000 0.518595000000 -0.193387000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002542500000 0.601847000000 -0.372097000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000748100000 0.036861200000 0.624246000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000331000000 -0.009707600000 0.551721000000 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
|
|
|
|
370.500000000000 87.330000000000 27.590000000000 10.000000000000 3.825000000000 1.494000000000 0.392100000000 0.118600000000 2.524000000000 0.034300000000
|
|
|
|
0.003950100000 -0.000959800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030249200000 -0.007111800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129554000000 -0.032712200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327594000000 -0.079578400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.456992000000 -0.135016000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.253086000000 -0.009105900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016879800000 0.537802000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002070900000 0.569066000000 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
|
|
|
|
0.373000000000 7.020000000000 0.113000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 4.283000000000 1.805000000000 0.615800000000 0.278200000000 0.105500000000 10.978000000000 2.006000000000 0.040900000000
|
|
|
|
0.000057700000 -0.000015700000 0.000004300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448300000 -0.000121700000 0.000033400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002349400000 -0.000639700000 0.000175900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009782700000 -0.002674300000 0.000734300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034146700000 -0.009498300000 0.002617700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.100204000000 -0.028934900000 0.007978500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234372000000 -0.074512100000 0.020794000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382434000000 -0.149938000000 0.042444600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318088000000 -0.189467000000 0.056343600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070778800000 0.036327000000 -0.012735800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001818000000 0.528816000000 -0.196495000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002161800000 0.519115000000 -0.353555000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000834700000 0.060554700000 0.074140700000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000432300000 -0.009257000000 0.700912000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000114300000 0.002103700000 0.404739000000 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
|
|
|
|
504.900000000000 119.400000000000 37.960000000000 13.950000000000 5.457000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000 7.084000000000 2.701000000000 0.030700000000
|
|
|
|
0.002337300000 -0.000555200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018541000000 -0.004459100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084969300000 -0.020635000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244615000000 -0.061769400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422766000000 -0.108924000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368439000000 -0.105599000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077273400000 0.153483000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003790100000 0.576981000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001599400000 0.422439000000 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
|
|
|
|
0.216000000000 0.652000000000 12.891000000000 4.056000000000 0.077500000000
|
|
|
|
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
|
|
|
|
0.452000000000 8.462000000000 0.165000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 7.859000000000 3.547000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000 14.831000000000 7.640000000000 3.935000000000 0.035400000000
|
|
|
|
0.000024700000 -0.000006700000 0.000001800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000192500000 -0.000052200000 0.000014300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001012000000 -0.000275400000 0.000075700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004272600000 -0.001163100000 0.000319200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015416100000 -0.004242800000 0.001168500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048597600000 -0.013611400000 0.003742700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130060000000 -0.038511400000 0.010681700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274514000000 -0.090664300000 0.025265700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.385402000000 -0.166584000000 0.047928300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255934000000 -0.161447000000 0.047709600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039123700000 0.146781000000 -0.046652500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003680100000 0.566682000000 -0.234968000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002082100000 0.416433000000 -0.311337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000788500000 0.034384400000 0.257109000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000454100000 -0.007806400000 0.653655000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000126600000 0.001922600000 0.294212000000 0.000000000000 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
|
|
|
|
1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 7.056000000000 3.130000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000 15.523000000000 7.073000000000 3.223000000000 0.027200000000
|
|
|
|
0.000421000000 -0.000100800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003609900000 -0.000854500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018921700000 -0.004571200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070556000000 -0.017032700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188157000000 -0.047520400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338709000000 -0.085278600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381943000000 -0.109676000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.195261000000 -0.016118100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019941600000 0.322893000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001351200000 0.545738000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000517100000 0.268538000000 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
|
|
|
|
0.165000000000 0.413000000000 1.036000000000 23.417000000000 9.250000000000 3.654000000000 0.059400000000
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000 14.207000000000 5.161000000000 0.109000000000
|
|
|
|
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
|
|
|
|
0.597000000000 10.448000000000 0.250000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000 0.033500000000
|
|
|
|
0.000001970000 -0.000000530000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000015300000 -0.000004150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000080480000 -0.000021850000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339740000 -0.000092330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001232910000 -0.000335110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004013450000 -0.001095080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011912400000 -0.003267980000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032251100000 -0.008999510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078664300000 -0.022652800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.166458000000 -0.051465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283039000000 -0.100186000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000 0.025300000000
|
|
|
|
0.000215920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001875360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010174200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
0.166000000000 0.418000000000 1.054000000000 2.656000000000 5.792000000000 11.760000000000 23.878000000000 48.483000000000 0.062400000000
|
|
|
|
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
|
|
|
|
0.219000000000 0.450000000000 0.923000000000 4.091000000000 9.683000000000 22.920000000000 0.095000000000
|
|
|
|
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
|
|
|
|
0.412000000000 0.903000000000 6.717000000000 17.322000000000 0.184000000000
|
|
|
|
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
|
|
|
|
0.745000000000 12.811000000000 0.372000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
12 8 2
|
|
|
|
94840.000000000000 14220.000000000000 3236.000000000000 917.100000000000 299.500000000000 108.100000000000 42.180000000000 17.280000000000 4.858000000000 1.818000000000 0.337200000000 0.123200000000
|
|
|
|
0.000255510000 -0.000069694000 0.000019120000 0.000000000000
|
|
0.001981900000 -0.000535270000 0.000147220000 0.000000000000
|
|
0.010276000000 -0.002837100000 0.000777910000 0.000000000000
|
|
0.041482000000 -0.011398000000 0.003145500000 0.000000000000
|
|
0.131980000000 -0.039293000000 0.010820000000 0.000000000000
|
|
0.308660000000 -0.099636000000 0.027996000000 0.000000000000
|
|
0.420650000000 -0.197980000000 0.056398000000 0.000000000000
|
|
0.222880000000 -0.114860000000 0.035819000000 0.000000000000
|
|
0.016404000000 0.518600000000 -0.193390000000 0.000000000000
|
|
-0.002542600000 0.601850000000 -0.372100000000 0.000000000000
|
|
0.000748050000 0.036861000000 0.624250000000 0.000000000000
|
|
-0.000330960000 -0.009707600000 0.551720000000 1.000000000000
|
|
|
|
370.500000000000 87.330000000000 27.590000000000 10.000000000000 3.825000000000 1.494000000000 0.392100000000 0.118600000000
|
|
|
|
0.003950000000 -0.000959830000 0.000000000000
|
|
0.030249000000 -0.007111800000 0.000000000000
|
|
0.129550000000 -0.032712000000 0.000000000000
|
|
0.327590000000 -0.079578000000 0.000000000000
|
|
0.456990000000 -0.135020000000 0.000000000000
|
|
0.253090000000 -0.009105800000 0.000000000000
|
|
0.016880000000 0.537800000000 0.000000000000
|
|
-0.002070900000 0.569070000000 1.000000000000
|
|
|
|
2.506000000000 0.374000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 1
|
|
15 9 3 1
|
|
|
|
312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 4.283000000000 1.805000000000 0.615800000000 0.278200000000 0.105500000000
|
|
|
|
0.000057696000 -0.000015671000 0.000004306300 0.000000000000 0.000000000000
|
|
0.000448300000 -0.000121720000 0.000033419000 0.000000000000 0.000000000000
|
|
0.002349400000 -0.000639670000 0.000175880000 0.000000000000 0.000000000000
|
|
0.009782600000 -0.002674300000 0.000734340000 0.000000000000 0.000000000000
|
|
0.034147000000 -0.009498300000 0.002617800000 0.000000000000 0.000000000000
|
|
0.100200000000 -0.028935000000 0.007978500000 0.000000000000 0.000000000000
|
|
0.234370000000 -0.074512000000 0.020794000000 0.000000000000 0.000000000000
|
|
0.382430000000 -0.149940000000 0.042445000000 0.000000000000 0.000000000000
|
|
0.318090000000 -0.189470000000 0.056344000000 0.000000000000 0.000000000000
|
|
0.070779000000 0.036327000000 -0.012736000000 0.000000000000 0.000000000000
|
|
-0.001818000000 0.528820000000 -0.196500000000 0.000000000000 0.000000000000
|
|
0.002161800000 0.519120000000 -0.353560000000 0.000000000000 0.000000000000
|
|
-0.000834740000 0.060555000000 0.074141000000 1.000000000000 0.000000000000
|
|
0.000432300000 -0.009257000000 0.700910000000 0.000000000000 0.000000000000
|
|
-0.000114250000 0.002103700000 0.404740000000 0.000000000000 1.000000000000
|
|
|
|
504.900000000000 119.400000000000 37.960000000000 13.950000000000 5.457000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000
|
|
|
|
0.002337300000 -0.000555240000 0.000000000000 0.000000000000
|
|
0.018541000000 -0.004459100000 0.000000000000 0.000000000000
|
|
0.084969000000 -0.020635000000 0.000000000000 0.000000000000
|
|
0.244620000000 -0.061769000000 0.000000000000 0.000000000000
|
|
0.422770000000 -0.108920000000 0.000000000000 0.000000000000
|
|
0.368440000000 -0.105600000000 0.000000000000 0.000000000000
|
|
0.077273000000 0.153480000000 1.000000000000 0.000000000000
|
|
-0.003790000000 0.576980000000 0.000000000000 0.000000000000
|
|
0.001599400000 0.422440000000 0.000000000000 1.000000000000
|
|
|
|
3.120000000000 0.648000000000 0.218000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.452000000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 2 1
|
|
16 11 4 2 1
|
|
|
|
615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 7.859000000000 3.547000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000
|
|
|
|
0.000024745000 -0.000006722000 0.000001847400 0.000000000000 0.000000000000 0.000000000000
|
|
0.000192460000 -0.000052231000 0.000014338000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001012000000 -0.000275360000 0.000075723000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004272600000 -0.001163100000 0.000319200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015416000000 -0.004242800000 0.001168500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048598000000 -0.013611000000 0.003742700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130060000000 -0.038511000000 0.010682000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274510000000 -0.090664000000 0.025266000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.385400000000 -0.166580000000 0.047928000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255930000000 -0.161450000000 0.047710000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039124000000 0.146780000000 -0.046652000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003680100000 0.566680000000 -0.234970000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002082100000 0.416430000000 -0.311340000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000788480000 0.034384000000 0.257110000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000454050000 -0.007806400000 0.653660000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000126640000 0.001922600000 0.294210000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 7.056000000000 3.130000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000
|
|
|
|
0.000421020000 -0.000100830000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003609800000 -0.000854500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018922000000 -0.004571200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070556000000 -0.017033000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188160000000 -0.047520000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338710000000 -0.085279000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381940000000 -0.109680000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.195260000000 -0.016118000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019942000000 0.322890000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.001351200000 0.545740000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000517140000 0.268540000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.343000000000 0.807000000000 0.365000000000 0.154000000000
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.597000000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 3 2 1
|
|
20 12 5 3 2 1
|
|
|
|
4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000
|
|
|
|
0.000001967600 -0.000000534150 0.000000146780 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000015296000 -0.000004154200 0.000001140600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000080483000 -0.000021848000 0.000006005700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339740000 -0.000092327000 0.000025343000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001232900000 -0.000335110000 0.000092161000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004013400000 -0.001095100000 0.000300560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011912000000 -0.003268000000 0.000899880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032251000000 -0.008999500000 0.002473500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078664000000 -0.022653000000 0.006268100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.166460000000 -0.051465000000 0.014260000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283040000000 -0.100190000000 0.028277000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331940000000 -0.155080000000 0.044512000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.203350000000 -0.133820000000 0.040722000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038318000000 0.087836000000 -0.030191000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000384720000 0.422580000000 -0.152890000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001587400000 0.474900000000 -0.282410000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000413380000 0.165000000000 -0.148520000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000152840000 0.008468600000 0.393560000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000082703000 -0.000291760000 0.617330000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000018413000 0.000285340000 0.214610000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000
|
|
|
|
0.000215920000 -0.000051144000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001875400000 -0.000448360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010174000000 -0.002423400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039986000000 -0.009698300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118560000000 -0.029096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.251820000000 -0.064173000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366560000000 -0.094507000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316180000000 -0.093470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104700000000 0.052061000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006098600000 0.374620000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000502080000 0.509100000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000029562000 0.215120000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.103000000000 1.254000000000 0.724000000000 0.354000000000 0.144000000000
|
|
|
|
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
|
|
|
|
0.219000000000 0.450000000000 0.923000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.412000000000 0.903000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.745000000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 4 3 2 1
|
|
21 14 6 4 3 2 1
|
|
|
|
5384000.000000000000 806200.000000000000 183600.000000000000 52250.000000000000 17390.000000000000 6523.000000000000 2687.000000000000 1178.000000000000 536.200000000000 251.500000000000 121.300000000000 59.880000000000 30.050000000000 15.120000000000 7.010000000000 3.441000000000 1.712000000000 0.833700000000 0.391200000000 0.177700000000 0.079390000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012800000 -0.000003500000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 -0.000018300000 0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000279700000 -0.000075900000 0.000020900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000976700000 -0.000265700000 0.000073000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002968400000 -0.000808000000 0.000222100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008124000000 -0.002227300000 0.000612200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020920000000 -0.005783300000 0.001591800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050559000000 -0.014343800000 0.003953400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110479000000 -0.032706100000 0.009057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.206957000000 -0.067371600000 0.018790900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304737000000 -0.117647000000 0.033383100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292952000000 -0.157280000000 0.045948400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135561000000 -0.083854400000 0.025524000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017320800000 0.199718000000 -0.066949600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000035200000 0.498605000000 -0.203645000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000803300000 0.389815000000 -0.287228000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000243800000 0.074341000000 -0.033821100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000098700000 0.000738000000 0.454482000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000051200000 0.000927600000 0.568791000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000010100000 -0.000001700000 0.178590000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4552.000000000000 1078.000000000000 350.100000000000 133.800000000000 56.520000000000 25.580000000000 12.140000000000 5.902000000000 2.910000000000 1.435000000000 0.657000000000 0.300500000000 0.134000000000 0.057830000000
|
|
|
|
0.000052000000 -0.000012400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000460400000 -0.000109400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002620800000 -0.000625600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011187300000 -0.002673400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037822900000 -0.009155200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102116000000 -0.025099300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.210314000000 -0.053181000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317383000000 -0.081588800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327165000000 -0.091972500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177687000000 -0.029266800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029358000000 0.187996000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000076800000 0.427191000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000672000000 0.410146000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000116800000 0.126465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.473000000000 2.482000000000 1.088000000000 0.692000000000 0.319000000000 0.134000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.816000000000 0.880600000000 0.427000000000 0.207000000000
|
|
|
|
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
|
|
|
|
1.061600000000 0.579100000000 0.315900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.085000000000 0.527700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.889000000000
|
|
|
|
1.000000000000
|
|
|
|
P:aug-cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
13 9 3
|
|
|
|
94840.000000000000 14220.000000000000 3236.000000000000 917.100000000000 299.500000000000 108.100000000000 42.180000000000 17.280000000000 4.858000000000 1.818000000000 0.337200000000 0.123200000000 0.041700000000
|
|
|
|
0.000255510000 -0.000069694000 0.000019120000 0.000000000000 0.000000000000
|
|
0.001981900000 -0.000535270000 0.000147220000 0.000000000000 0.000000000000
|
|
0.010276000000 -0.002837100000 0.000777910000 0.000000000000 0.000000000000
|
|
0.041482000000 -0.011398000000 0.003145500000 0.000000000000 0.000000000000
|
|
0.131980000000 -0.039293000000 0.010820000000 0.000000000000 0.000000000000
|
|
0.308660000000 -0.099636000000 0.027996000000 0.000000000000 0.000000000000
|
|
0.420650000000 -0.197980000000 0.056398000000 0.000000000000 0.000000000000
|
|
0.222880000000 -0.114860000000 0.035819000000 0.000000000000 0.000000000000
|
|
0.016404000000 0.518600000000 -0.193390000000 0.000000000000 0.000000000000
|
|
-0.002542600000 0.601850000000 -0.372100000000 0.000000000000 0.000000000000
|
|
0.000748050000 0.036861000000 0.624250000000 0.000000000000 0.000000000000
|
|
-0.000330960000 -0.009707600000 0.551720000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
370.500000000000 87.330000000000 27.590000000000 10.000000000000 3.825000000000 1.494000000000 0.392100000000 0.118600000000 0.034300000000
|
|
|
|
0.003950000000 -0.000959830000 0.000000000000 0.000000000000
|
|
0.030249000000 -0.007111800000 0.000000000000 0.000000000000
|
|
0.129550000000 -0.032712000000 0.000000000000 0.000000000000
|
|
0.327590000000 -0.079578000000 0.000000000000 0.000000000000
|
|
0.456990000000 -0.135020000000 0.000000000000 0.000000000000
|
|
0.253090000000 -0.009105800000 0.000000000000 0.000000000000
|
|
0.016880000000 0.537800000000 0.000000000000 0.000000000000
|
|
-0.002070900000 0.569070000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.506000000000 0.374000000000 0.116000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 2
|
|
16 10 4 2
|
|
|
|
312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 4.283000000000 1.805000000000 0.615800000000 0.278200000000 0.105500000000 0.040900000000
|
|
|
|
0.000057696000 -0.000015671000 0.000004306300 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448300000 -0.000121720000 0.000033419000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002349400000 -0.000639670000 0.000175880000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009782600000 -0.002674300000 0.000734340000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034147000000 -0.009498300000 0.002617800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.100200000000 -0.028935000000 0.007978500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234370000000 -0.074512000000 0.020794000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382430000000 -0.149940000000 0.042445000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318090000000 -0.189470000000 0.056344000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070779000000 0.036327000000 -0.012736000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001818000000 0.528820000000 -0.196500000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002161800000 0.519120000000 -0.353560000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000834740000 0.060555000000 0.074141000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000432300000 -0.009257000000 0.700910000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000114250000 0.002103700000 0.404740000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
504.900000000000 119.400000000000 37.960000000000 13.950000000000 5.457000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000 0.030700000000
|
|
|
|
0.002337300000 -0.000555240000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018541000000 -0.004459100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084969000000 -0.020635000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244620000000 -0.061769000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422770000000 -0.108920000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368440000000 -0.105600000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077273000000 0.153480000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.003790000000 0.576980000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001599400000 0.422440000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.120000000000 0.648000000000 0.218000000000 0.077500000000
|
|
|
|
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
|
|
|
|
0.452000000000 0.165000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 5 3 2
|
|
17 12 5 3 2
|
|
|
|
615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 7.859000000000 3.547000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000 0.035400000000
|
|
|
|
0.000024745000 -0.000006722000 0.000001847400 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000192460000 -0.000052231000 0.000014338000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001012000000 -0.000275360000 0.000075723000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004272600000 -0.001163100000 0.000319200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015416000000 -0.004242800000 0.001168500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048598000000 -0.013611000000 0.003742700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130060000000 -0.038511000000 0.010682000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274510000000 -0.090664000000 0.025266000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.385400000000 -0.166580000000 0.047928000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255930000000 -0.161450000000 0.047710000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039124000000 0.146780000000 -0.046652000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003680100000 0.566680000000 -0.234970000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002082100000 0.416430000000 -0.311340000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000788480000 0.034384000000 0.257110000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000454050000 -0.007806400000 0.653660000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000126640000 0.001922600000 0.294210000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 7.056000000000 3.130000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000 0.027200000000
|
|
|
|
0.000421020000 -0.000100830000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003609800000 -0.000854500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018922000000 -0.004571200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070556000000 -0.017033000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188160000000 -0.047520000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338710000000 -0.085279000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381940000000 -0.109680000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.195260000000 -0.016118000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019942000000 0.322890000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001351200000 0.545740000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000517140000 0.268540000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.343000000000 0.807000000000 0.365000000000 0.154000000000 0.057000000000
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000 0.109000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.597000000000 0.250000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 4 3 2
|
|
21 13 6 4 3 2
|
|
|
|
4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000 0.033500000000
|
|
|
|
0.000001967600 -0.000000534150 0.000000146780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000015296000 -0.000004154200 0.000001140600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000080483000 -0.000021848000 0.000006005700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339740000 -0.000092327000 0.000025343000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001232900000 -0.000335110000 0.000092161000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004013400000 -0.001095100000 0.000300560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011912000000 -0.003268000000 0.000899880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032251000000 -0.008999500000 0.002473500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078664000000 -0.022653000000 0.006268100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.166460000000 -0.051465000000 0.014260000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283040000000 -0.100190000000 0.028277000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331940000000 -0.155080000000 0.044512000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.203350000000 -0.133820000000 0.040722000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038318000000 0.087836000000 -0.030191000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000384720000 0.422580000000 -0.152890000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001587400000 0.474900000000 -0.282410000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000413380000 0.165000000000 -0.148520000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000152840000 0.008468600000 0.393560000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000082703000 -0.000291760000 0.617330000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000018413000 0.000285340000 0.214610000000 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
|
|
|
|
2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000 0.025300000000
|
|
|
|
0.000215920000 -0.000051144000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001875400000 -0.000448360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010174000000 -0.002423400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039986000000 -0.009698300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118560000000 -0.029096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.251820000000 -0.064173000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366560000000 -0.094507000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316180000000 -0.093470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104700000000 0.052061000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006098600000 0.374620000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000502080000 0.509100000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000029562000 0.215120000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.103000000000 1.254000000000 0.724000000000 0.354000000000 0.144000000000 0.053700000000
|
|
|
|
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
|
|
|
|
0.219000000000 0.450000000000 0.923000000000 0.095000000000
|
|
|
|
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
|
|
|
|
0.412000000000 0.903000000000 0.184000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.745000000000 0.372000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 7 5 4 3 2
|
|
22 15 7 5 4 3 2
|
|
|
|
5384000.000000000000 806200.000000000000 183600.000000000000 52250.000000000000 17390.000000000000 6523.000000000000 2687.000000000000 1178.000000000000 536.200000000000 251.500000000000 121.300000000000 59.880000000000 30.050000000000 15.120000000000 7.010000000000 3.441000000000 1.712000000000 0.833700000000 0.391200000000 0.177700000000 0.079390000000 0.032280000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012800000 -0.000003500000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 -0.000018300000 0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000279700000 -0.000075900000 0.000020900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000976700000 -0.000265700000 0.000073000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002968400000 -0.000808000000 0.000222100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008124000000 -0.002227300000 0.000612200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020920000000 -0.005783300000 0.001591800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.050559000000 -0.014343800000 0.003953400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110479000000 -0.032706100000 0.009057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.206957000000 -0.067371600000 0.018790900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304737000000 -0.117647000000 0.033383100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292952000000 -0.157280000000 0.045948400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135561000000 -0.083854400000 0.025524000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017320800000 0.199718000000 -0.066949600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000035200000 0.498605000000 -0.203645000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000803300000 0.389815000000 -0.287228000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000243800000 0.074341000000 -0.033821100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000098700000 0.000738000000 0.454482000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000051200000 0.000927600000 0.568791000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000010100000 -0.000001700000 0.178590000000 0.000000000000 0.000000000000 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
|
|
|
|
4552.000000000000 1078.000000000000 350.100000000000 133.800000000000 56.520000000000 25.580000000000 12.140000000000 5.902000000000 2.910000000000 1.435000000000 0.657000000000 0.300500000000 0.134000000000 0.057830000000 0.021970000000
|
|
|
|
0.000052000000 -0.000012400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000460400000 -0.000109400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002620800000 -0.000625600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011187300000 -0.002673400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037822900000 -0.009155200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.102116000000 -0.025099300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.210314000000 -0.053181000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317383000000 -0.081588800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327165000000 -0.091972500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177687000000 -0.029266800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029358000000 0.187996000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000076800000 0.427191000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000672000000 0.410146000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000116800000 0.126465000000 0.000000000000 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
|
|
|
|
9.473000000000 2.482000000000 1.088000000000 0.692000000000 0.319000000000 0.134000000000 0.050700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.816000000000 0.880600000000 0.427000000000 0.207000000000 0.087100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.061600000000 0.579100000000 0.315900000000 0.147000000000
|
|
|
|
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
|
|
|
|
1.085000000000 0.527700000000 0.287400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.889000000000 0.515100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
94840.000000000000 14220.000000000000 3236.000000000000 917.100000000000 299.500000000000 108.100000000000 42.180000000000 17.280000000000 5.474000000000 4.858000000000 1.818000000000 0.337200000000 0.123200000000 0.041700000000
|
|
|
|
0.000255509000 0.000000000000 -0.000069693900 0.000019119900 0.000000000000 0.000000000000
|
|
0.001981930000 0.000000000000 -0.000535266000 0.000147223000 0.000000000000 0.000000000000
|
|
0.010276000000 0.000000000000 -0.002837090000 0.000777912000 0.000000000000 0.000000000000
|
|
0.041482300000 0.000000000000 -0.011398300000 0.003145460000 0.000000000000 0.000000000000
|
|
0.131984000000 0.000000000000 -0.039292900000 0.010820000000 0.000000000000 0.000000000000
|
|
0.308662000000 0.000000000000 -0.099636400000 0.027995700000 0.000000000000 0.000000000000
|
|
0.420647000000 0.000000000000 -0.197983000000 0.056397800000 0.000000000000 0.000000000000
|
|
0.222878000000 0.000000000000 -0.114860000000 0.035819000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016403500000 0.000000000000 0.518595000000 -0.193387000000 0.000000000000 0.000000000000
|
|
-0.002542550000 0.000000000000 0.601847000000 -0.372097000000 0.000000000000 0.000000000000
|
|
0.000748050000 0.000000000000 0.036861200000 0.624246000000 0.000000000000 0.000000000000
|
|
-0.000330963000 0.000000000000 -0.009707590000 0.551721000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
370.500000000000 87.330000000000 27.590000000000 10.000000000000 3.825000000000 1.939000000000 1.494000000000 0.392100000000 0.118600000000 0.034300000000
|
|
|
|
0.003950050000 0.000000000000 -0.000959832000 0.000000000000 0.000000000000
|
|
0.030249200000 0.000000000000 -0.007111770000 0.000000000000 0.000000000000
|
|
0.129554000000 0.000000000000 -0.032712200000 0.000000000000 0.000000000000
|
|
0.327594000000 0.000000000000 -0.079578400000 0.000000000000 0.000000000000
|
|
0.456992000000 0.000000000000 -0.135016000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.253086000000 0.000000000000 -0.009105850000 0.000000000000 0.000000000000
|
|
0.016879800000 0.000000000000 0.537802000000 0.000000000000 0.000000000000
|
|
-0.002070930000 0.000000000000 0.569066000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.760000000000 0.373000000000 0.113000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 10.069000000000 4.283000000000 1.805000000000 1.730000000000 0.615800000000 0.278200000000 0.105500000000 0.040900000000
|
|
|
|
0.000057696000 0.000000000000 -0.000015670900 0.000000000000 0.000000000000 0.000004306310 0.000000000000 0.000000000000
|
|
0.000448296000 0.000000000000 -0.000121724000 0.000000000000 0.000000000000 0.000033419400 0.000000000000 0.000000000000
|
|
0.002349390000 0.000000000000 -0.000639672000 0.000000000000 0.000000000000 0.000175885000 0.000000000000 0.000000000000
|
|
0.009782650000 0.000000000000 -0.002674260000 0.000000000000 0.000000000000 0.000734340000 0.000000000000 0.000000000000
|
|
0.034146700000 0.000000000000 -0.009498310000 0.000000000000 0.000000000000 0.002617750000 0.000000000000 0.000000000000
|
|
0.100204000000 0.000000000000 -0.028934900000 0.000000000000 0.000000000000 0.007978520000 0.000000000000 0.000000000000
|
|
0.234372000000 0.000000000000 -0.074512100000 0.000000000000 0.000000000000 0.020794000000 0.000000000000 0.000000000000
|
|
0.382434000000 0.000000000000 -0.149938000000 0.000000000000 0.000000000000 0.042444600000 0.000000000000 0.000000000000
|
|
0.318088000000 0.000000000000 -0.189467000000 0.000000000000 0.000000000000 0.056343600000 0.000000000000 0.000000000000
|
|
0.070778800000 0.000000000000 0.036327000000 0.000000000000 0.000000000000 -0.012735800000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001817990000 0.000000000000 0.528816000000 0.000000000000 0.000000000000 -0.196495000000 0.000000000000 0.000000000000
|
|
0.002161800000 0.000000000000 0.519115000000 0.000000000000 0.000000000000 -0.353555000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000834742000 0.000000000000 0.060554700000 0.000000000000 1.000000000000 0.074140700000 0.000000000000 0.000000000000
|
|
0.000432297000 0.000000000000 -0.009256950000 0.000000000000 0.000000000000 0.700912000000 0.000000000000 0.000000000000
|
|
-0.000114251000 0.000000000000 0.002103720000 0.000000000000 0.000000000000 0.404739000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
504.900000000000 119.400000000000 37.960000000000 13.950000000000 6.090000000000 5.457000000000 2.401000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000 0.030700000000
|
|
|
|
0.000000000000 0.002337280000 0.000000000000 0.000000000000 -0.000555236000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018541000000 0.000000000000 0.000000000000 -0.004459130000 0.000000000000 0.000000000000
|
|
0.000000000000 0.084969300000 0.000000000000 0.000000000000 -0.020635000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.244615000000 0.000000000000 0.000000000000 -0.061769400000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.422766000000 0.000000000000 0.000000000000 -0.108924000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.368439000000 0.000000000000 0.000000000000 -0.105599000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.077273400000 0.000000000000 1.000000000000 0.153483000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.003790050000 0.000000000000 0.000000000000 0.576981000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.001599390000 0.000000000000 0.000000000000 0.422439000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.097000000000 2.328000000000 0.652000000000 0.216000000000 0.077500000000
|
|
|
|
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
|
|
|
|
2.122000000000 0.452000000000 0.165000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 13.298000000000 7.859000000000 6.434000000000 3.547000000000 3.113000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000 0.035400000000
|
|
|
|
0.000024745000 0.000000000000 0.000000000000 0.000000000000 -0.000006722050 0.000000000000 0.000000000000 0.000001847400 0.000000000000 0.000000000000
|
|
0.000192465000 0.000000000000 0.000000000000 0.000000000000 -0.000052231100 0.000000000000 0.000000000000 0.000014338000 0.000000000000 0.000000000000
|
|
0.001012020000 0.000000000000 0.000000000000 0.000000000000 -0.000275361000 0.000000000000 0.000000000000 0.000075722800 0.000000000000 0.000000000000
|
|
0.004272610000 0.000000000000 0.000000000000 0.000000000000 -0.001163070000 0.000000000000 0.000000000000 0.000319205000 0.000000000000 0.000000000000
|
|
0.015416100000 0.000000000000 0.000000000000 0.000000000000 -0.004242810000 0.000000000000 0.000000000000 0.001168510000 0.000000000000 0.000000000000
|
|
0.048597600000 0.000000000000 0.000000000000 0.000000000000 -0.013611400000 0.000000000000 0.000000000000 0.003742670000 0.000000000000 0.000000000000
|
|
0.130060000000 0.000000000000 0.000000000000 0.000000000000 -0.038511400000 0.000000000000 0.000000000000 0.010681700000 0.000000000000 0.000000000000
|
|
0.274514000000 0.000000000000 0.000000000000 0.000000000000 -0.090664300000 0.000000000000 0.000000000000 0.025265700000 0.000000000000 0.000000000000
|
|
0.385402000000 0.000000000000 0.000000000000 0.000000000000 -0.166584000000 0.000000000000 0.000000000000 0.047928300000 0.000000000000 0.000000000000
|
|
0.255934000000 0.000000000000 0.000000000000 0.000000000000 -0.161447000000 0.000000000000 0.000000000000 0.047709600000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039123700000 0.000000000000 0.000000000000 0.000000000000 0.146781000000 0.000000000000 0.000000000000 -0.046652500000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003680100000 0.000000000000 0.000000000000 0.000000000000 0.566682000000 0.000000000000 0.000000000000 -0.234968000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002082110000 0.000000000000 0.000000000000 0.000000000000 0.416433000000 0.000000000000 0.000000000000 -0.311337000000 0.000000000000 0.000000000000
|
|
-0.000788479000 0.000000000000 0.000000000000 0.000000000000 0.034384400000 1.000000000000 0.000000000000 0.257109000000 0.000000000000 0.000000000000
|
|
0.000454054000 0.000000000000 0.000000000000 0.000000000000 -0.007806380000 0.000000000000 1.000000000000 0.653655000000 0.000000000000 0.000000000000
|
|
-0.000126640000 0.000000000000 0.000000000000 0.000000000000 0.001922590000 0.000000000000 0.000000000000 0.294212000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 14.060000000000 7.056000000000 6.615000000000 3.130000000000 3.112000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000 0.027200000000
|
|
|
|
0.000000000000 0.000000000000 0.000421015000 0.000000000000 0.000000000000 0.000000000000 -0.000100827000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003609850000 0.000000000000 0.000000000000 0.000000000000 -0.000854499000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.018921700000 0.000000000000 0.000000000000 0.000000000000 -0.004571160000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.070556000000 0.000000000000 0.000000000000 0.000000000000 -0.017032700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.188157000000 0.000000000000 0.000000000000 0.000000000000 -0.047520400000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.338709000000 0.000000000000 0.000000000000 0.000000000000 -0.085278600000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.381943000000 0.000000000000 0.000000000000 0.000000000000 -0.109676000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.195261000000 0.000000000000 0.000000000000 0.000000000000 -0.016118100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.019941600000 0.000000000000 1.000000000000 0.000000000000 0.322893000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001351210000 0.000000000000 0.000000000000 1.000000000000 0.545738000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000517144000 0.000000000000 0.000000000000 0.000000000000 0.268538000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
19.566000000000 7.119000000000 2.590000000000 1.036000000000 0.413000000000 0.165000000000 0.059400000000
|
|
|
|
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
|
|
|
|
10.518000000000 2.310000000000 0.703000000000 0.280000000000 0.109000000000
|
|
|
|
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
|
|
|
|
2.328000000000 0.597000000000 0.250000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000 0.033500000000
|
|
|
|
0.000001967590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000534153 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000015296300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000004154220 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000080482600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000021848400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339737000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000092327200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001232910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000335109000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004013450000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001095080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011912400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003267980000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032251100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.008999510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078664300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.022652800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.166458000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.051465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283039000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.100186000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331942000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.155075000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.203352000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.133818000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038318300000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.087836100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000384720000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.422581000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001587440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.474899000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000413380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.165002000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000152837000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008468620000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000082703100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000291762000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000018413300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000285341000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000 0.025300000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000215915000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001875360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.010174200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.039985600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.118563000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.251816000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.366565000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.316177000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.104700000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006098620000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000502077000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000029561800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
37.386000000000 17.031000000000 7.759000000000 3.535000000000 2.656000000000 1.054000000000 0.418000000000 0.166000000000 0.062400000000
|
|
|
|
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
|
|
|
|
17.010000000000 6.527000000000 2.504000000000 0.923000000000 0.450000000000 0.219000000000 0.095000000000
|
|
|
|
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
|
|
|
|
14.134000000000 2.654000000000 0.903000000000 0.412000000000 0.184000000000
|
|
|
|
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
|
|
|
|
2.704000000000 0.745000000000 0.372000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 6 3
|
|
16 12 3
|
|
|
|
312400.000000000000 46800.000000000000 10650.000000000000 3018.000000000000 986.800000000000 357.400000000000 139.600000000000 57.630000000000 24.600000000000 10.120000000000 4.283000000000 1.805000000000 0.278200000000 0.615800000000 0.105500000000 0.040900000000
|
|
|
|
0.000057700000 -0.000015700000 0.000004300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448300000 -0.000121700000 0.000033400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002349400000 -0.000639700000 0.000175900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009782700000 -0.002674300000 0.000734300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034146700000 -0.009498300000 0.002617800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.100204000000 -0.028934900000 0.007978500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234372000000 -0.074512100000 0.020794000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382434000000 -0.149938000000 0.042444600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318088000000 -0.189467000000 0.056343600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070778800000 0.036327000000 -0.012735800000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001818000000 0.528816000000 -0.196495000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002161800000 0.519115000000 -0.353555000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000432300000 -0.009257000000 0.700912000000 0.000000000000 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
|
|
|
|
504.900000000000 119.400000000000 37.960000000000 13.950000000000 5.457000000000 2.177000000000 0.801000000000 0.287700000000 0.097140000000 0.030700000000 3.954300000000 0.551500000000
|
|
|
|
0.002337300000 -0.000555200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018541000000 -0.004459100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084969300000 -0.020635000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244615000000 -0.061769400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422766000000 -0.108924000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368439000000 -0.105599000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077273400000 0.153483000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003790100000 0.576981000000 0.000000000000 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
|
|
|
|
3.610900000000 0.682700000000 0.220500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 7 4 2
|
|
17 13 4 2
|
|
|
|
615200.000000000000 92120.000000000000 20950.000000000000 5920.000000000000 1922.000000000000 688.000000000000 265.000000000000 108.200000000000 46.220000000000 20.230000000000 7.859000000000 3.547000000000 1.564000000000 0.488800000000 0.226600000000 0.093310000000 0.035400000000
|
|
|
|
0.000024700000 -0.000006700000 0.000001800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000192500000 -0.000052200000 0.000014300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001012000000 -0.000275400000 0.000075700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004272600000 -0.001163100000 0.000319200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015416100000 -0.004242800000 0.001168500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048597600000 -0.013611400000 0.003742700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130060000000 -0.038511400000 0.010681700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274514000000 -0.090664300000 0.025265700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.385402000000 -0.166584000000 0.047928300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.255934000000 -0.161447000000 0.047709600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039123700000 0.146781000000 -0.046652500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003680100000 0.566682000000 -0.234968000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002082100000 0.416433000000 -0.311337000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
1367.000000000000 324.000000000000 104.600000000000 39.370000000000 16.260000000000 7.056000000000 3.130000000000 1.394000000000 0.517900000000 0.203200000000 0.076980000000 0.027200000000 4.182300000000
|
|
|
|
0.000421000000 -0.000100800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003609800000 -0.000854500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018921700000 -0.004571200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070556000000 -0.017032700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188157000000 -0.047520400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338709000000 -0.085278600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.381943000000 -0.109676000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.195261000000 -0.016118100000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6.035000000000 1.391900000000 0.482400000000 0.182000000000
|
|
|
|
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
|
|
|
|
0.733100000000 0.252200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 5 3 2
|
|
21 13 5 3 2
|
|
|
|
4666000.000000000000 698600.000000000000 159000.000000000000 45040.000000000000 14720.000000000000 5323.000000000000 2076.000000000000 861.100000000000 375.700000000000 170.800000000000 80.290000000000 38.770000000000 18.930000000000 8.796000000000 4.358000000000 2.174000000000 1.095000000000 0.440000000000 0.194500000000 0.083760000000 0.033500000000
|
|
|
|
0.000002000000 -0.000000500000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000015300000 -0.000004200000 0.000001100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000080500000 -0.000021800000 0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000339700000 -0.000092300000 0.000025300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001232900000 -0.000335100000 0.000092200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004013500000 -0.001095100000 0.000300600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011912400000 -0.003268000000 0.000899900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032251100000 -0.008999500000 0.002473500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078664300000 -0.022652800000 0.006268100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.166458000000 -0.051465000000 0.014259800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283039000000 -0.100186000000 0.028276900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331942000000 -0.155075000000 0.044512400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.203352000000 -0.133818000000 0.040721700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038318300000 0.087836100000 -0.030190800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000384700000 0.422581000000 -0.152894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001587400000 0.474899000000 -0.282411000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2010.000000000000 476.300000000000 154.400000000000 58.510000000000 24.400000000000 10.800000000000 4.913000000000 2.269000000000 1.043000000000 0.431300000000 0.176700000000 0.070090000000 0.025300000000
|
|
|
|
0.000215900000 -0.000051100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001875400000 -0.000448400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010174200000 -0.002423400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039985600000 -0.009698300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118563000000 -0.029096500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.251816000000 -0.064172600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.366565000000 -0.094507100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
9.522100000000 2.799400000000 1.079900000000 0.416600000000 0.160700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.505400000000 0.490200000000 0.202600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.643100000000 0.257300000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
9 6
|
|
|
|
468.365637800000 85.313385600000 23.089131600000 28.032639600000 6.514182600000 2.118614400000 1.743103200000 0.486321400000 0.190342900000
|
|
|
|
0.154329000000 0.000000000000 0.000000000000
|
|
0.535328100000 0.000000000000 0.000000000000
|
|
0.444634500000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.099967200000 0.000000000000
|
|
0.000000000000 0.399512800000 0.000000000000
|
|
0.000000000000 0.700115500000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.219620400000
|
|
0.000000000000 0.000000000000 0.225595400000
|
|
0.000000000000 0.000000000000 0.900398400000
|
|
|
|
28.032639600000 6.514182600000 2.118614400000 1.743103200000 0.486321400000 0.190342900000
|
|
|
|
0.155916300000 0.000000000000
|
|
0.607683700000 0.000000000000
|
|
0.391957400000 0.000000000000
|
|
0.000000000000 0.010587600000
|
|
0.000000000000 0.595167000000
|
|
0.000000000000 0.462001000000
|
|
|
|
P:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
9 6
|
|
|
|
1054.900000000000 159.195000000000 34.530400000000 44.286600000000 10.101900000000 2.739970000000 1.218650000000 0.395546000000 0.122811000000
|
|
|
|
0.065540700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384036000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.674541000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.102130000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.081592200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.969788000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.371495000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.270990000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
44.286600000000 10.101900000000 2.739970000000 1.218650000000 0.395546000000 0.122811000000
|
|
|
|
0.110851000000 0.000000000000 0.000000000000
|
|
0.456495000000 0.000000000000 0.000000000000
|
|
0.606936000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.091582300000 0.000000000000
|
|
0.000000000000 0.934924000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
16 10
|
|
|
|
19413.299999999999 2909.420000000000 661.364000000000 185.759000000000 59.194300000000 20.031000000000 339.478000000000 81.010100000000 25.878000000000 9.452210000000 3.665660000000 1.467460000000 2.156230000000 0.748997000000 0.283145000000 0.099831700000
|
|
|
|
0.001851600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069999500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.240079000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.484762000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.335200000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002782100000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.036049900000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.116631000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.096832800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.614418000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.403798000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.252923000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.032851700000 0.000000000000
|
|
0.000000000000 0.000000000000 1.081250000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
339.478000000000 81.010100000000 25.878000000000 9.452210000000 3.665660000000 1.467460000000 2.156230000000 0.748997000000 0.283145000000 0.099831700000
|
|
|
|
0.004564600000 0.000000000000 0.000000000000
|
|
0.033693600000 0.000000000000 0.000000000000
|
|
0.139755000000 0.000000000000 0.000000000000
|
|
0.339362000000 0.000000000000 0.000000000000
|
|
0.450921000000 0.000000000000 0.000000000000
|
|
0.238586000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.017765300000 0.000000000000
|
|
0.000000000000 0.274058000000 0.000000000000
|
|
0.000000000000 0.785421000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
6 5
|
|
13 9
|
|
|
|
77492.399999999994 11605.799999999999 2645.960000000000 754.976000000000 248.755000000000 91.156500000000 91.156500000000 36.225700000000 15.211300000000 4.794170000000 1.807930000000 0.356816000000 0.114783000000
|
|
|
|
0.000781000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006068000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031160000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123431000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.563262000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.160255000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.627647000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.263849000000 0.000000000000 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
|
|
|
|
384.843000000000 90.552100000000 29.133900000000 10.886200000000 4.352590000000 1.777060000000 0.697005000000 0.253532000000 0.068493000000
|
|
|
|
0.009206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069874000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.728103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.628349000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.428044000000 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
|
|
|
|
P:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
16 10 1
|
|
|
|
19413.299999999999 2909.420000000000 661.364000000000 185.759000000000 59.194300000000 20.031000000000 339.478000000000 81.010100000000 25.878000000000 9.452210000000 3.665660000000 1.467460000000 2.156230000000 0.748997000000 0.283145000000 0.099831700000
|
|
|
|
0.001851600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069999500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.240079000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.484762000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.335200000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002782200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.036049900000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.116631000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.096832800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.614418000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.403798000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.252923000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.032851700000 0.000000000000
|
|
0.000000000000 0.000000000000 1.081250000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
339.478000000000 81.010100000000 25.878000000000 9.452210000000 3.665660000000 1.467460000000 2.156230000000 0.748997000000 0.283145000000 0.099831700000
|
|
|
|
0.004564600000 0.000000000000 0.000000000000
|
|
0.033693600000 0.000000000000 0.000000000000
|
|
0.139755000000 0.000000000000 0.000000000000
|
|
0.339362000000 0.000000000000 0.000000000000
|
|
0.450921000000 0.000000000000 0.000000000000
|
|
0.238586000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.017765300000 0.000000000000
|
|
0.000000000000 0.274058000000 0.000000000000
|
|
0.000000000000 0.785421000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550000000000
|
|
|
|
1.000000000000
|
|
|
|
P:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 1
|
|
13 9 1
|
|
|
|
77492.399999999994 11605.799999999999 2645.960000000000 754.976000000000 248.755000000000 91.156500000000 91.156500000000 36.225700000000 15.211300000000 4.794170000000 1.807930000000 0.356816000000 0.114783000000
|
|
|
|
0.000781000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006068000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031160000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123431000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.563262000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.160255000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.627647000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.263849000000 0.000000000000 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
|
|
|
|
384.843000000000 90.552100000000 29.133900000000 10.886200000000 4.352590000000 1.777060000000 0.697005000000 0.253532000000 0.068493000000
|
|
|
|
0.009206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069874000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.728103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.628349000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.428044000000 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
|
|
|
|
0.550000000000
|
|
|
|
1.000000000000
|
|
|
|
P:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
17 11 1
|
|
|
|
19413.299999999999 2909.420000000000 661.364000000000 185.759000000000 59.194300000000 20.031000000000 339.478000000000 81.010100000000 25.878000000000 9.452210000000 3.665660000000 1.467460000000 2.156230000000 0.748997000000 0.283145000000 0.099831700000 0.034800000000
|
|
|
|
0.001851600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014206200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069999500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.240079000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.484762000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.335200000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002782100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.036049900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.116631000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.096832800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.614418000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.403798000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.252923000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.032851700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.081250000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
339.478000000000 81.010100000000 25.878000000000 9.452210000000 3.665660000000 1.467460000000 2.156230000000 0.748997000000 0.283145000000 0.099831700000 0.034800000000
|
|
|
|
0.004564600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033693600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.139755000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.339362000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.450921000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238586000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.017765300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.274058000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.785421000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550000000000
|
|
|
|
1.000000000000
|
|
|
|
P:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
7 6 1
|
|
14 10 1
|
|
|
|
77492.399999999994 11605.799999999999 2645.960000000000 754.976000000000 248.755000000000 91.156500000000 91.156500000000 36.225700000000 15.211300000000 4.794170000000 1.807930000000 0.356816000000 0.114783000000 0.034800000000
|
|
|
|
0.000781000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006068000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031160000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123431000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378209000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.563262000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.160255000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.627647000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.263849000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
384.843000000000 90.552100000000 29.133900000000 10.886200000000 4.352590000000 1.777060000000 0.697005000000 0.253532000000 0.068493000000 0.034800000000
|
|
|
|
0.009206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069874000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.728103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.628349000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.428044000000 0.000000000000 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
|
|
|
|
0.550000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
8002.479510600000 1203.681359000000 273.442270310000 76.655541517000 23.516927435000 39.791683439000 4.277034332300 1.694025688800 0.275676746440 0.104955900990
|
|
|
|
0.005750348930 0.000000000000 0.000000000000 0.000000000000
|
|
0.043007628959 0.000000000000 0.000000000000 0.000000000000
|
|
0.193639862520 0.000000000000 0.000000000000 0.000000000000
|
|
0.496516933990 0.000000000000 0.000000000000 0.000000000000
|
|
0.449832624790 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.095188129789 0.000000000000 0.000000000000
|
|
0.000000000000 -0.576498403680 0.000000000000 0.000000000000
|
|
0.000000000000 -0.542395838650 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
219.507558230000 51.274155030000 15.921595892000 5.506991348100 1.953771942600 0.478033979320 0.136579526210
|
|
|
|
0.009210056526 0.000000000000 0.000000000000
|
|
0.065409765745 0.000000000000 0.000000000000
|
|
0.240337302790 0.000000000000 0.000000000000
|
|
0.463183217880 0.000000000000 0.000000000000
|
|
0.373925633820 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.450000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
8002.479510600000 1203.681359000000 273.442270310000 76.655541517000 23.516927435000 39.791683439000 4.277034332300 1.694025688800 0.275676746440 0.104955900990
|
|
|
|
0.005750348930 0.000000000000 0.000000000000 0.000000000000
|
|
0.043007628959 0.000000000000 0.000000000000 0.000000000000
|
|
0.193639862520 0.000000000000 0.000000000000 0.000000000000
|
|
0.496516933990 0.000000000000 0.000000000000 0.000000000000
|
|
0.449832624790 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.095188129789 0.000000000000 0.000000000000
|
|
0.000000000000 -0.576498403680 0.000000000000 0.000000000000
|
|
0.000000000000 -0.542395838650 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
219.507558230000 51.274155030000 15.921595892000 5.506991348100 1.953771942600 0.478033979320 0.136579526210
|
|
|
|
0.009210056526 0.000000000000 0.000000000000
|
|
0.065409765745 0.000000000000 0.000000000000
|
|
0.240337302790 0.000000000000 0.000000000000
|
|
0.463183217880 0.000000000000 0.000000000000
|
|
0.373925633820 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.450000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 2 1
|
|
14 9 3 1
|
|
|
|
52426.999233000002 7863.266055200000 1789.522733300000 506.273001650000 164.606985460000 58.391918722000 21.643663201000 99.013837620000 30.550439817000 5.453708766100 2.650336256300 1.272668886700 0.316450052030 0.114174669380
|
|
|
|
0.000552071641 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004267859531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021931529186 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085667168373 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248406866050 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463367539710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353505581560 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021895679958 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.095650470295 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.294542701860 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.329438120000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.661093964730 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
472.272192480000 111.588827560000 35.445936418000 12.990776875000 5.048622165800 1.993404956600 0.665272844300 0.255168321280 0.090357762251
|
|
|
|
0.002571062305 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020250297999 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091580716787 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257494540140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.428628997580 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.343598178490 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
|
|
|
|
3.120000000000 0.648000000000 0.218000000000
|
|
|
|
0.200000000000 0.000000000000
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.452000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 3 1
|
|
14 9 3 1
|
|
|
|
52426.999233000002 7863.266055200000 1789.522733300000 506.273001650000 164.606985460000 58.391918722000 21.643663201000 99.013837620000 30.550439817000 5.453708766100 2.650336256300 1.272668886700 0.316450052030 0.114174669380
|
|
|
|
0.000552071641 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004267859531 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021931529186 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085667168373 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248406866050 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463367539710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353505581560 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021895679958 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.095650470295 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.294542701860 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.329438120000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.661093964730 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
472.272192480000 111.588827560000 35.445936418000 12.990776875000 5.048622165800 1.993404956600 0.665272844300 0.255168321280 0.090357762251
|
|
|
|
0.002571062305 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020250297999 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091580716787 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257494540140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.428628997580 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.343598178490 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
|
|
|
|
3.120000000000 0.648000000000 0.218000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.452000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1090561.713800000027 163316.394609999988 37166.607451000003 10526.880945000001 3433.997602800000 1239.536048000000 483.274561990000 200.169115860000 86.960394829000 39.211283369000 336.758836620000 103.721797930000 39.771861240000 17.888612952000 6.964455687900 3.219809208700 1.466994397900 0.477654375320 0.216377892410 0.090235894336
|
|
|
|
0.000012142450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000094395293 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000496222622 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090004075 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007548923003 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024010423937 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.067231473697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.159786698810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297359067820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361871718500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019154721050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.171340791000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.636896559850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2019.671137400000 478.601250900000 155.149425040000 58.816356575000 24.544512785000 10.883571061000 4.962479128500 2.300291234300 59.371345016000 3.069459098600 1.063440173900 0.450221521610 0.182672713440 0.071610333771
|
|
|
|
0.000213591724 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001856877140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010070690115 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039605153679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.117360678440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249505406420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364212879840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317641271230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.394329180040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -6.352296043100 0.000000000000 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
|
|
|
|
3.343000000000 0.807000000000 0.365000000000 0.154000000000
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.597000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1090561.713800000027 163316.394609999988 37166.607451000003 10526.880945000001 3433.997602800000 1239.536048000000 483.274561990000 200.169115860000 86.960394829000 39.211283369000 336.758836620000 103.721797930000 39.771861240000 17.888612952000 6.964455687900 3.219809208700 1.466994397900 0.477654375320 0.216377892410 0.090235894336
|
|
|
|
0.000012142450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000094395293 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000496222622 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090004075 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007548923003 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024010423937 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.067231473697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.159786698810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297359067820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361871718500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019154721050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.171340791000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.636896559850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2019.671137400000 478.601250900000 155.149425040000 58.816356575000 24.544512785000 10.883571061000 4.962479128500 2.300291234300 59.371345016000 3.069459098600 1.063440173900 0.450221521610 0.182672713440 0.071610333771
|
|
|
|
0.000213591724 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001856877140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010070690115 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039605153679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.117360678440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249505406420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364212879840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317641271230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.394329180040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -6.352296043100 0.000000000000 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
|
|
|
|
3.343000000000 0.807000000000 0.365000000000 0.154000000000
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.597000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 3 2
|
|
11 7 2
|
|
|
|
8002.479510600000 1203.681359000000 273.442270310000 76.655541517000 23.516927435000 39.791683439000 4.277034332300 1.694025688800 0.275676746440 0.104955900990 0.064309734755
|
|
|
|
0.005750348930 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043007628959 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193639862520 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.496516933990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.449832624790 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.095188129789 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.576498403680 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.542395838650 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
|
|
|
|
219.507558230000 51.274155030000 15.921595892000 5.506991348100 1.953771942600 0.478033979320 0.136579526210
|
|
|
|
0.009210056526 0.000000000000 0.000000000000
|
|
0.065409765745 0.000000000000 0.000000000000
|
|
0.240337302790 0.000000000000 0.000000000000
|
|
0.463183217880 0.000000000000 0.000000000000
|
|
0.373925633820 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.450000000000 0.099587311089
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 1
|
|
15 9 4 1
|
|
|
|
52426.999233000002 7863.266055200000 1789.522733300000 506.273001650000 164.606985460000 58.391918722000 21.643663201000 99.013837620000 30.550439817000 5.453708766100 2.650336256300 1.272668886700 0.316450052030 0.114174669380 0.048831315225
|
|
|
|
0.000552071641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004267859531 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021931529186 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085667168373 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248406866050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463367539710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353505581560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021895679958 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.095650470295 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.294542701860 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.329438120000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.661093964730 0.000000000000 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
|
|
|
|
472.272192480000 111.588827560000 35.445936418000 12.990776875000 5.048622165800 1.993404956600 0.665272844300 0.255168321280 0.090357762251
|
|
|
|
0.002571062305 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020250297999 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091580716787 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257494540140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.428628997580 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.343598178490 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
|
|
|
|
3.120000000000 0.648000000000 0.218000000000 0.073569545334
|
|
|
|
0.200000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.452000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
15 9 4 1
|
|
|
|
52426.999233000002 7863.266055200000 1789.522733300000 506.273001650000 164.606985460000 58.391918722000 21.643663201000 99.013837620000 30.550439817000 5.453708766100 2.650336256300 1.272668886700 0.316450052030 0.114174669380 0.048831315225
|
|
|
|
0.000552071641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004267859531 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021931529186 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085667168373 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248406866050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463367539710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353505581560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021895679958 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.095650470295 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.294542701860 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.329438120000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.661093964730 0.000000000000 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
|
|
|
|
472.272192480000 111.588827560000 35.445936418000 12.990776875000 5.048622165800 1.993404956600 0.665272844300 0.255168321280 0.090357762251
|
|
|
|
0.002571062305 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020250297999 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.091580716787 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257494540140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.428628997580 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.343598178490 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
|
|
|
|
3.120000000000 0.648000000000 0.218000000000 0.073569545334
|
|
|
|
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
|
|
|
|
0.452000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 6 5 2 1
|
|
21 14 5 2 1
|
|
|
|
1090561.713800000027 163316.394609999988 37166.607451000003 10526.880945000001 3433.997602800000 1239.536048000000 483.274561990000 200.169115860000 86.960394829000 39.211283369000 336.758836620000 103.721797930000 39.771861240000 17.888612952000 6.964455687900 3.219809208700 1.466994397900 0.477654375320 0.216377892410 0.090235894336 0.040836372978
|
|
|
|
0.000012142450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000094395293 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000496222622 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090004075 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007548923003 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024010423937 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.067231473697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.159786698810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297359067820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361871718500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019154721050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.171340791000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.636896559850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
2019.671137400000 478.601250900000 155.149425040000 58.816356575000 24.544512785000 10.883571061000 4.962479128500 2.300291234300 59.371345016000 3.069459098600 1.063440173900 0.450221521610 0.182672713440 0.071610333771
|
|
|
|
0.000213591724 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001856877140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010070690115 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039605153679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.117360678440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249505406420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364212879840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317641271230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.394329180040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -6.352296043100 0.000000000000 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
|
|
|
|
3.343000000000 0.807000000000 0.365000000000 0.154000000000 0.059687731846
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.597000000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 6 5 2 1
|
|
21 14 5 2 1
|
|
|
|
1090561.713800000027 163316.394609999988 37166.607451000003 10526.880945000001 3433.997602800000 1239.536048000000 483.274561990000 200.169115860000 86.960394829000 39.211283369000 336.758836620000 103.721797930000 39.771861240000 17.888612952000 6.964455687900 3.219809208700 1.466994397900 0.477654375320 0.216377892410 0.090235894336 0.040836372978
|
|
|
|
0.000012142450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000094395293 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000496222622 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002090004075 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007548923003 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.024010423937 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.067231473697 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.159786698810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297359067820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.361871718500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019154721050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.171340791000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.636896559850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
2019.671137400000 478.601250900000 155.149425040000 58.816356575000 24.544512785000 10.883571061000 4.962479128500 2.300291234300 59.371345016000 3.069459098600 1.063440173900 0.450221521610 0.182672713440 0.071610333771
|
|
|
|
0.000213591724 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001856877140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010070690115 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039605153679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.117360678440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.249505406420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364212879840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317641271230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.394329180040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -6.352296043100 0.000000000000 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
|
|
|
|
3.343000000000 0.807000000000 0.365000000000 0.154000000000 0.059687731846
|
|
|
|
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
|
|
|
|
0.280000000000 0.703000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.597000000000
|
|
|
|
1.000000000000
|
|
|
|
P:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
3 3
|
|
|
|
1.516000000000 0.336900000000 0.121100000000
|
|
|
|
-0.586208900000 0.000000000000
|
|
1.299437600000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
3.705000000000 0.393400000000 0.119000000000
|
|
|
|
-0.069147200000 0.000000000000
|
|
1.016198800000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 7 5 3
|
|
9 7 5 3
|
|
|
|
228.632677850000 54.506057893000 15.762252958000 7.554422160700 3.684293030100 1.094903168500 0.674697153510 0.346519129550 0.141146806780
|
|
|
|
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
|
|
|
|
100.330752940000 15.254506996000 6.540354822200 2.583573730000 1.109386964500 0.569902644990 0.268829221770
|
|
|
|
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
|
|
|
|
23.088072722000 5.565186845000 2.802082373800 0.634994964250 0.288806893080
|
|
|
|
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
|
|
|
|
7.511674796600 3.054302450400 0.631291778030
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 5 2
|
|
10 8 7 5 2
|
|
|
|
300.410688100000 106.288409580000 39.060992229000 13.026074582000 7.070193259300 3.275330264100 1.305567025200 0.734653417830 0.390321590840 0.180996291180
|
|
|
|
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
|
|
|
|
102.909355140000 11.914677724000 4.255294037900 2.519938717200 0.902259146900 0.606491720070 0.311634607200 0.191580757860
|
|
|
|
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
|
|
|
|
36.076519401000 10.796005325000 6.395849645700 2.416351574700 1.020778076200 0.490563753740 0.235731264000
|
|
|
|
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
|
|
|
|
9.073810284300 3.504646832200 1.380790129100 0.756151392170 0.384813866920
|
|
|
|
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
|
|
|
|
2.541255675300 0.696309246910
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 9 8 6 3 1
|
|
11 9 8 6 3 1
|
|
|
|
353.200681540000 112.775441320000 37.728319048000 11.058986610000 6.456599860900 4.304399240200 2.347198168500 0.678273144400 0.440841491580 0.293894332800 0.159341592160
|
|
|
|
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
|
|
|
|
106.909131220000 48.777858489000 12.849534763000 6.445543127400 3.338727472500 1.619485337700 0.706372105380 0.395815981610 0.218651734540
|
|
|
|
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
|
|
|
|
39.396766859000 12.501867481000 6.152279813000 2.695287339500 1.202106857800 0.627827608820 0.373993751680 0.200425579370
|
|
|
|
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
|
|
|
|
10.645240710000 4.870685459000 2.267091799700 0.952829442870 0.519417520500 0.276741310650
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.931473412100 0.936127194540 0.479112631230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.875738356940
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 9 7 5 3 1
|
|
12 11 9 7 5 3 1
|
|
|
|
901.738000000000 197.096000000000 81.752300000000 26.055500000000 10.962400000000 4.737650000000 2.761420000000 1.228660000000 0.695379000000 0.450632000000 0.230804000000 0.133265000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
247.839000000000 74.952700000000 26.436800000000 12.270500000000 5.686810000000 2.784010000000 1.353540000000 0.837864000000 0.533820000000 0.344629000000 0.154352000000
|
|
|
|
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
|
|
|
|
74.265300000000 23.933000000000 8.160200000000 4.103230000000 1.563160000000 0.996352000000 0.569553000000 0.308619000000 0.166558000000
|
|
|
|
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
|
|
|
|
15.731200000000 7.511490000000 3.578070000000 1.337750000000 1.004780000000 0.555856000000 0.295632000000
|
|
|
|
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
|
|
|
|
4.797550000000 2.063030000000 1.105540000000 0.666541000000 0.340877000000
|
|
|
|
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
|
|
|
|
2.962710000000 1.117250000000 0.634887000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.026470000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 13 11 9 7 5 3 1
|
|
13 13 11 9 7 5 3 1
|
|
|
|
1686.740000000000 373.389000000000 76.631900000000 35.043900000000 13.435600000000 6.667540000000 3.201180000000 1.966070000000 1.277970000000 0.685262000000 0.382396000000 0.223648000000 0.112033000000
|
|
|
|
1.000000000000 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
|
|
|
|
371.635000000000 108.033000000000 40.661700000000 18.717600000000 10.122200000000 4.210770000000 2.217930000000 1.410950000000 0.855708000000 0.552207000000 0.366482000000 0.210246000000 0.110325000000
|
|
|
|
1.000000000000 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
|
|
|
|
102.249000000000 33.443000000000 12.824400000000 6.090300000000 3.026140000000 1.537510000000 1.103440000000 0.702923000000 0.481036000000 0.266476000000 0.128822000000
|
|
|
|
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
|
|
|
|
30.019600000000 14.210600000000 6.156890000000 2.947860000000 1.755050000000 1.177810000000 0.665345000000 0.437043000000 0.256148000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.811550000000 4.356850000000 2.319420000000 1.355580000000 0.774043000000 0.488539000000 0.309804000000
|
|
|
|
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
|
|
|
|
4.758140000000 2.390410000000 1.262570000000 0.796494000000 0.461309000000
|
|
|
|
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
|
|
|
|
2.972420000000 1.271630000000 0.765667000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.173990000000
|
|
|
|
1.000000000000
|
|
|
|
P:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 8 6 4
|
|
10 8 6 4
|
|
|
|
228.632677850000 54.506057893000 15.762252958000 7.554422160700 3.684293030100 1.094903168500 0.674697153510 0.346519129550 0.141146806780 0.060418510300
|
|
|
|
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
|
|
|
|
100.330752940000 15.254506996000 6.540354822200 2.583573730000 1.109386964500 0.569902644990 0.268829221770 0.110830856010
|
|
|
|
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
|
|
|
|
23.088072722000 5.565186845000 2.802082373800 0.634994964250 0.288806893080 0.085694936200
|
|
|
|
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
|
|
|
|
7.511674796600 3.054302450400 0.631291778030 0.205734604110
|
|
|
|
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
|
|
|
|
P:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 9 8 6 3
|
|
11 9 8 6 3
|
|
|
|
300.410688100000 106.288409580000 39.060992229000 13.026074582000 7.070193259300 3.275330264100 1.305567025200 0.734653417830 0.390321590840 0.180996291180 0.050828031100
|
|
|
|
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
|
|
|
|
102.909355140000 11.914677724000 4.255294037900 2.519938717200 0.902259146900 0.606491720070 0.311634607200 0.191580757860 0.089763566100
|
|
|
|
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
|
|
|
|
36.076519401000 10.796005325000 6.395849645700 2.416351574700 1.020778076200 0.490563753740 0.235731264000 0.077524539600
|
|
|
|
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
|
|
|
|
9.073810284300 3.504646832200 1.380790129100 0.756151392170 0.384813866920 0.142259170490
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.541255675300 0.696309246910 0.270564375130
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 7 4 2
|
|
12 10 9 7 4 2
|
|
|
|
353.200681540000 112.775441320000 37.728319048000 11.058986610000 6.456599860900 4.304399240200 2.347198168500 0.678273144400 0.440841491580 0.293894332800 0.159341592160 0.042294735400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
106.909131220000 48.777858489000 12.849534763000 6.445543127400 3.338727472500 1.619485337700 0.706372105380 0.395815981610 0.218651734540 0.076865401200
|
|
|
|
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
|
|
|
|
39.396766859000 12.501867481000 6.152279813000 2.695287339500 1.202106857800 0.627827608820 0.373993751680 0.200425579370 0.073662273200
|
|
|
|
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
|
|
|
|
10.645240710000 4.870685459000 2.267091799700 0.952829442870 0.519417520500 0.276741310650 0.104635343480
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.931473412100 0.936127194540 0.479112631230 0.190499755520
|
|
|
|
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
|
|
|
|
0.875738356940 0.372326816410
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
13 12 10 8 6 4 2
|
|
|
|
901.738000000000 197.096000000000 81.752300000000 26.055500000000 10.962400000000 4.737650000000 2.761420000000 1.228660000000 0.695379000000 0.450632000000 0.230804000000 0.133265000000 0.060000000000
|
|
|
|
1.000000000000 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
|
|
|
|
247.839000000000 74.952700000000 26.436800000000 12.270500000000 5.686810000000 2.784010000000 1.353540000000 0.837864000000 0.533820000000 0.344629000000 0.154352000000 0.073143200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
74.265300000000 23.933000000000 8.160200000000 4.103230000000 1.563160000000 0.996352000000 0.569553000000 0.308619000000 0.166558000000 0.085000000000
|
|
|
|
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
|
|
|
|
15.731200000000 7.511490000000 3.578070000000 1.337750000000 1.004780000000 0.555856000000 0.295632000000 0.118159000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.797550000000 2.063030000000 1.105540000000 0.666541000000 0.340877000000 0.144111000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.962710000000 1.117250000000 0.634887000000 0.285227000000
|
|
|
|
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
|
|
|
|
1.026470000000 0.529798000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
14 14 12 10 8 6 4 2
|
|
14 14 12 10 8 6 4 2
|
|
|
|
1686.740000000000 373.389000000000 76.631900000000 35.043900000000 13.435600000000 6.667540000000 3.201180000000 1.966070000000 1.277970000000 0.685262000000 0.382396000000 0.223648000000 0.112033000000 0.050933300000
|
|
|
|
1.000000000000 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
|
|
|
|
371.635000000000 108.033000000000 40.661700000000 18.717600000000 10.122200000000 4.210770000000 2.217930000000 1.410950000000 0.855708000000 0.552207000000 0.366482000000 0.210246000000 0.110325000000 0.058671700000
|
|
|
|
1.000000000000 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
|
|
|
|
102.249000000000 33.443000000000 12.824400000000 6.090300000000 3.026140000000 1.537510000000 1.103440000000 0.702923000000 0.481036000000 0.266476000000 0.128822000000 0.066915700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
30.019600000000 14.210600000000 6.156890000000 2.947860000000 1.755050000000 1.177810000000 0.665345000000 0.437043000000 0.256148000000 0.107806000000
|
|
|
|
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
|
|
|
|
9.811550000000 4.356850000000 2.319420000000 1.355580000000 0.774043000000 0.488539000000 0.309804000000 0.140395000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.758140000000 2.390410000000 1.262570000000 0.796494000000 0.461309000000 0.239405000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.972420000000 1.271630000000 0.765667000000 0.400381000000
|
|
|
|
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
|
|
|
|
1.173990000000 0.687652000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 6
|
|
13 11 9 6
|
|
|
|
228.632677850000 54.506057893000 15.762252958000 7.554422160700 3.684293030100 1.094903168500 0.674697153510 0.346519129550 0.141146806780 1139.220000000000 111.633000000000 29.311100000000 0.060418510264
|
|
|
|
1.000000000000 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
|
|
|
|
100.330752940000 15.254506996000 6.540354822200 2.583573730000 1.109386964500 0.569902644990 0.268829221770 393.823000000000 39.121600000000 4.110660000000 0.110830856010
|
|
|
|
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
|
|
|
|
23.088072722000 5.565186845000 2.802082373800 0.634994964250 0.288806893080 53.502500000000 11.335300000000 1.333910000000 0.085694936159
|
|
|
|
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
|
|
|
|
7.511674796600 3.054302450400 0.631291778030 13.441300000000 1.500000000000 0.205734604110
|
|
|
|
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
|
|
|
|
P:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
15 13 11 8 4
|
|
15 13 11 8 4
|
|
|
|
300.410688100000 106.288409580000 39.060992229000 13.026074582000 7.070193259300 3.275330264100 1.305567025200 0.734653417830 0.390321590840 0.180996291180 677.614000000000 150.587000000000 64.433900000000 22.556800000000 0.050828031060
|
|
|
|
1.000000000000 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
|
|
0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000 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 0.000000000000 1.000000000000
|
|
|
|
102.909355140000 11.914677724000 4.255294037900 2.519938717200 0.902259146900 0.606491720070 0.311634607200 0.191580757860 249.581000000000 61.362200000000 25.764600000000 7.120430000000 0.089763566127
|
|
|
|
1.000000000000 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
|
|
|
|
36.076519401000 10.796005325000 6.395849645700 2.416351574700 1.020778076200 0.490563753740 0.235731264000 94.847800000000 19.712000000000 3.931240000000 0.077524539620
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.073810284300 3.504646832200 1.380790129100 0.756151392170 0.384813866920 20.117000000000 5.639190000000 0.142259170490
|
|
|
|
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
|
|
|
|
2.541255675300 0.696309246910 5.998070000000 0.270564375130
|
|
|
|
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
|
|
|
|
P:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
16 14 12 10 7 4
|
|
16 14 12 10 7 4
|
|
|
|
353.200681540000 112.775441320000 37.728319048000 11.058986610000 6.456599860900 4.304399240200 2.347198168500 0.678273144400 0.440841491580 0.293894332800 0.159341592160 1059.600000000000 204.747000000000 52.515800000000 20.426300000000 0.042294735379
|
|
|
|
1.000000000000 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 0.000000000000
|
|
0.000000000000 1.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
106.909131220000 48.777858489000 12.849534763000 6.445543127400 3.338727472500 1.619485337700 0.706372105380 0.395815981610 0.218651734540 371.851000000000 31.238700000000 18.000000000000 9.100670000000 0.076865401233
|
|
|
|
1.000000000000 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
|
|
|
|
39.396766859000 12.501867481000 6.152279813000 2.695287339500 1.202106857800 0.627827608820 0.373993751680 0.200425579370 106.652000000000 19.533900000000 1.800000000000 0.073662273208
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.645240710000 4.870685459000 2.267091799700 0.952829442870 0.519417520500 0.276741310650 34.232600000000 7.200000000000 3.322990000000 0.104635343480
|
|
|
|
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
|
|
|
|
2.931473412100 0.936127194540 0.479112631230 17.795200000000 5.986510000000 1.759750000000 0.190499755520
|
|
|
|
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
|
|
|
|
0.875738356940 5.808360000000 2.637130000000 0.372326816410
|
|
|
|
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
|
|
|
|
P:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
17 16 14 11 9 6 4
|
|
17 16 14 11 9 6 4
|
|
|
|
901.738000000000 197.096000000000 81.752300000000 26.055500000000 10.962400000000 4.737650000000 2.761420000000 1.228660000000 0.695379000000 0.450632000000 0.230804000000 0.133265000000 2400.000000000000 457.892000000000 46.153000000000 7.206660000000 0.060000000000
|
|
|
|
1.000000000000 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 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 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 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 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
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
247.839000000000 74.952700000000 26.436800000000 12.270500000000 5.686810000000 2.784010000000 1.353540000000 0.837864000000 0.533820000000 0.344629000000 0.154352000000 807.496000000000 136.295000000000 44.514100000000 8.353440000000 0.073143200000
|
|
|
|
1.000000000000 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 0.000000000000
|
|
0.000000000000 1.000000000000 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
|
|
0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
74.265300000000 23.933000000000 8.160200000000 4.103230000000 1.563160000000 0.996352000000 0.569553000000 0.308619000000 0.166558000000 214.997000000000 42.159100000000 13.974900000000 2.532590000000 0.085000000000
|
|
|
|
1.000000000000 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
|
|
|
|
15.731200000000 7.511490000000 3.578070000000 1.337750000000 1.004780000000 0.555856000000 0.295632000000 58.281800000000 22.550700000000 5.184270000000 0.118159000000
|
|
|
|
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
|
|
|
|
4.797550000000 2.063030000000 1.105540000000 0.666541000000 0.340877000000 29.080900000000 15.895800000000 8.466490000000 0.144111000000
|
|
|
|
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
|
|
|
|
2.962710000000 1.117250000000 0.634887000000 20.862900000000 5.697780000000 0.285227000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.026470000000 5.968400000000 2.949900000000 0.529798000000
|
|
|
|
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
|
|
|
|
P:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
299.022391270000 105.531040170000 38.456661400000 13.181510430000 7.671351530000 4.034094150000 1.694550230000 0.727645730000 0.317184000000 0.163583060000
|
|
|
|
1.182800400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061305690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.675426360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
89.314407330000 12.451227150000 6.185693170000 2.202218540000 0.874307560000 0.525602870000 0.209427770000
|
|
|
|
-0.615694140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.302677200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.373328460000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.532234600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.500001860000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499994140000
|
|
|
|
54.522419610000 17.585521620000 5.056269970000 2.785094270000 0.864361650000 0.482644760000 0.203883510000
|
|
|
|
0.636266010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.545749110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.482093880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.112429620000 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
|
|
|
|
3.345019840000 0.866411040000 0.432587770000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.936536530000
|
|
0.000000000000 0.478798980000
|
|
|
|
P:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
299.022391270000 105.531040170000 38.456661400000 13.181510430000 7.671351530000 4.034094150000 1.694550230000 0.727645730000 0.317184000000 0.163583060000
|
|
|
|
1.182800400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061305690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.675426360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
89.314407330000 12.451227150000 6.185693170000 2.202218540000 0.874307560000 0.525602870000 0.209427770000
|
|
|
|
-0.615694140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.302677200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.373328460000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.532234600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.500001860000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499994140000
|
|
|
|
54.522419610000 17.585521620000 5.056269970000 2.785094270000 0.864361650000 0.482644760000 0.203883510000
|
|
|
|
0.636266010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.545749110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.482093880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.112429620000 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
|
|
|
|
3.345019840000 0.866411040000 0.432587770000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.936536530000
|
|
0.000000000000 0.478798980000
|
|
|
|
P:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 5 2
|
|
10 7 7 5 2
|
|
|
|
299.022391270000 105.531040170000 38.456661400000 13.181510430000 7.671351530000 4.034094150000 1.694550230000 0.727645730000 0.317184000000 0.163583060000
|
|
|
|
1.182800400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061305690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.675426360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
89.314407330000 12.451227150000 6.185693170000 2.202218540000 0.874307560000 0.525602870000 0.209427770000
|
|
|
|
-0.615694140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.302677200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.373328460000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.532234600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500001860000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499994140000
|
|
|
|
54.522419610000 17.585521620000 5.056269970000 2.785094270000 0.864361650000 0.482644760000 0.203883510000
|
|
|
|
0.636266010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.545749110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.482093880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.112429620000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.073810284300 3.504646832200 1.380790129100 0.756151392170 0.384813866920
|
|
|
|
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
|
|
|
|
2.541255675300 0.696309246910
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 8 7 5 2
|
|
11 8 7 5 2
|
|
|
|
299.022391270000 105.531040170000 38.456661400000 13.181510430000 7.671351530000 4.034094150000 1.694550230000 0.727645730000 0.317184000000 0.163583060000 0.080073750000
|
|
|
|
1.182800400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.061305690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.675426360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
89.314407330000 12.451227150000 6.185693170000 2.202218540000 0.874307560000 0.525602870000 0.209427770000 0.116669940000
|
|
|
|
-0.615694140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.302677200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.373328460000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.532234600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500001860000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499994140000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500022890000
|
|
|
|
54.522419610000 17.585521620000 5.056269970000 2.785094270000 0.864361650000 0.482644760000 0.203883510000
|
|
|
|
0.636266010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.545749110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.482093880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.112429620000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.073810284300 3.504646832200 1.380790129100 0.756151392170 0.384813866920
|
|
|
|
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
|
|
|
|
2.541255675300 0.696309246910
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
709.717000000000 119.028000000000 47.898500000000 20.300300000000 11.141100000000 6.282200000000 3.080830000000 1.655090000000 0.818259000000 0.465623000000 0.245894000000 0.112357000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
212.307000000000 66.729000000000 25.573800000000 13.586500000000 5.487520000000 3.296180000000 1.209410000000 0.714618000000 0.367094000000 0.192385000000
|
|
|
|
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
|
|
|
|
73.169600000000 21.852300000000 7.618020000000 4.054610000000 2.044610000000 1.038880000000 0.681465000000 0.269996000000 0.160355000000
|
|
|
|
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
|
|
|
|
10.645240710000 4.870685459000 2.267091799700 0.952829442870 0.519417520500 0.276741310650
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.931473412100 0.936127194540 0.479112631230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.875738356940
|
|
|
|
1.000000000000
|
|
|
|
P:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
709.717000000000 119.028000000000 47.898500000000 20.300300000000 11.141100000000 6.282200000000 3.080830000000 1.655090000000 0.818259000000 0.465623000000 0.245894000000 0.112357000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
212.307000000000 66.729000000000 25.573800000000 13.586500000000 5.487520000000 3.296180000000 1.209410000000 0.714618000000 0.367094000000 0.192385000000
|
|
|
|
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
|
|
|
|
73.169600000000 21.852300000000 7.618020000000 4.054610000000 2.044610000000 1.038880000000 0.681465000000 0.269996000000 0.160355000000
|
|
|
|
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
|
|
|
|
10.645240710000 4.870685459000 2.267091799700 0.952829442870 0.519417520500 0.276741310650
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.931473412100 0.936127194540 0.479112631230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.875738356940
|
|
|
|
1.000000000000
|
|
|
|
P:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 6 6 3
|
|
11 8 8 4
|
|
|
|
299.022391270000 105.531040170000 38.456661400000 13.181510430000 7.671351530000 4.034094150000 1.694550230000 0.727645730000 0.317184000000 0.163583060000 0.098780300000
|
|
|
|
1.182800400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061305690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.675426360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
89.314407330000 12.451227150000 6.185693170000 2.202218540000 0.874307560000 0.525602870000 0.209427770000 0.128837000000
|
|
|
|
-0.615694140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.302677200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.373328460000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.532234600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.500001860000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499994140000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
54.522419610000 17.585521620000 5.056269970000 2.785094270000 0.864361650000 0.482644760000 0.203883510000 0.109402000000
|
|
|
|
0.636266010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.545749110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.482093880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.112429620000 0.000000000000 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
|
|
|
|
3.345019840000 0.866411040000 0.432587770000 0.239521000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.936536530000 0.000000000000
|
|
0.000000000000 0.478798980000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 6 2
|
|
11 8 8 6 2
|
|
|
|
299.022391270000 105.531040170000 38.456661400000 13.181510430000 7.671351530000 4.034094150000 1.694550230000 0.727645730000 0.317184000000 0.163583060000 0.030800800000
|
|
|
|
1.182800400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061305690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.675426360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
89.314407330000 12.451227150000 6.185693170000 2.202218540000 0.874307560000 0.525602870000 0.209427770000 0.027707500000
|
|
|
|
-0.615694140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.302677200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.373328460000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.532234600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500001860000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499994140000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
54.522419610000 17.585521620000 5.056269970000 2.785094270000 0.864361650000 0.482644760000 0.203883510000 0.160908000000
|
|
|
|
0.636266010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.545749110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.482093880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.112429620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.073810284300 3.504646832200 1.380790129100 0.756151392170 0.384813866920 0.177534000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.541255675300 0.696309246910
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 9 8 6 2
|
|
12 9 8 6 2
|
|
|
|
299.022391270000 105.531040170000 38.456661400000 13.181510430000 7.671351530000 4.034094150000 1.694550230000 0.727645730000 0.317184000000 0.163583060000 0.080073750000 0.030800800000
|
|
|
|
1.182800400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.061305690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.675426360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
89.314407330000 12.451227150000 6.185693170000 2.202218540000 0.874307560000 0.525602870000 0.209427770000 0.116669940000 0.027707500000
|
|
|
|
-0.615694140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.302677200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.373328460000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.532234600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500001860000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.499994140000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500022890000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
54.522419610000 17.585521620000 5.056269970000 2.785094270000 0.864361650000 0.482644760000 0.203883510000 0.160908000000
|
|
|
|
0.636266010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.545749110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.482093880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.112429620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
9.073810284300 3.504646832200 1.380790129100 0.756151392170 0.384813866920 0.177534000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.541255675300 0.696309246910
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 10 7 3 1
|
|
13 11 10 7 3 1
|
|
|
|
709.717000000000 119.028000000000 47.898500000000 20.300300000000 11.141100000000 6.282200000000 3.080830000000 1.655090000000 0.818259000000 0.465623000000 0.245894000000 0.112357000000 0.029408400000
|
|
|
|
1.000000000000 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
|
|
|
|
212.307000000000 66.729000000000 25.573800000000 13.586500000000 5.487520000000 3.296180000000 1.209410000000 0.714618000000 0.367094000000 0.192385000000 0.117284000000
|
|
|
|
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
|
|
|
|
73.169600000000 21.852300000000 7.618020000000 4.054610000000 2.044610000000 1.038880000000 0.681465000000 0.269996000000 0.160355000000 0.054333100000
|
|
|
|
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
|
|
|
|
10.645240710000 4.870685459000 2.267091799700 0.952829442870 0.519417520500 0.276741310650 0.133106000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.931473412100 0.936127194540 0.479112631230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.875738356940
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 3
|
|
13 11 9 3
|
|
|
|
5107.365711300000 1086.763267600000 350.636740430000 136.657087500000 58.992208540000 25.652124180000 9.858434177100 4.682764118800 1.927560699400 1.005995406900 0.588124734970 0.341319838190 0.180029990450
|
|
|
|
1.000000000000 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
|
|
|
|
575.562554650000 162.640361300000 62.433891596000 26.387393492000 13.077885117000 6.232433425300 2.696417197000 1.594221891300 0.889994726240 0.489550786410 0.230832902530
|
|
|
|
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
|
|
|
|
202.194510710000 60.141584369000 24.116762870000 11.029586263000 5.363522900300 2.658955224300 1.176842227200 0.495373000280 0.210429782140
|
|
|
|
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
|
|
|
|
2.639931755300 0.318266215816 0.754266215816
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
P:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 3 1
|
|
13 11 9 3 1
|
|
|
|
5107.365711300000 1086.763267600000 350.636740430000 136.657087500000 58.992208540000 25.652124180000 9.858434177100 4.682764118800 1.927560699400 1.005995406900 0.588124734970 0.341319838190 0.180029990450
|
|
|
|
1.000000000000 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
|
|
|
|
575.562554650000 162.640361300000 62.433891596000 26.387393492000 13.077885117000 6.232433425300 2.696417197000 1.594221891300 0.889994726240 0.489550786410 0.230832902530
|
|
|
|
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
|
|
|
|
202.194510710000 60.141584369000 24.116762870000 11.029586263000 5.363522900300 2.658955224300 1.176842227200 0.495373000280 0.210429782140
|
|
|
|
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
|
|
|
|
2.639931755300 0.318266215816 0.754266215816
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.554266215815
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 9 4 2 1
|
|
13 11 9 4 2 1
|
|
|
|
5107.365711300000 1086.763267600000 350.636740430000 136.657087500000 58.992208540000 25.652124180000 9.858434177100 4.682764118800 1.927560699400 1.005995406900 0.588124734970 0.341319838190 0.180029990450
|
|
|
|
1.000000000000 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
|
|
|
|
575.562554650000 162.640361300000 62.433891596000 26.387393492000 13.077885117000 6.232433425300 2.696417197000 1.594221891300 0.889994726240 0.489550786410 0.230832902530
|
|
|
|
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
|
|
|
|
202.194510710000 60.141584369000 24.116762870000 11.029586263000 5.363522900300 2.658955224300 1.176842227200 0.495373000280 0.210429782140
|
|
|
|
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
|
|
|
|
2.639931755300 0.250145000000 0.498145000000 1.121145000000
|
|
|
|
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
|
|
|
|
0.365145000000 0.788145000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.682145000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 11 9 4 3 2 1
|
|
13 11 9 4 3 2 1
|
|
|
|
5107.365711300000 1086.763267600000 350.636740430000 136.657087500000 58.992208540000 25.652124180000 9.858434177100 4.682764118800 1.927560699400 1.005995406900 0.588124734970 0.341319838190 0.180029990450
|
|
|
|
1.000000000000 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
|
|
|
|
575.562554650000 162.640361300000 62.433891596000 26.387393492000 13.077885117000 6.232433425300 2.696417197000 1.594221891300 0.889994726240 0.489550786410 0.230832902530
|
|
|
|
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
|
|
|
|
202.194510710000 60.141584369000 24.116762870000 11.029586263000 5.363522900300 2.658955224300 1.176842227200 0.495373000280 0.210429782140
|
|
|
|
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
|
|
|
|
0.242925000000 0.494925000000 1.130925000000 2.732925000000
|
|
|
|
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
|
|
|
|
0.295925000000 0.526925000000 0.999925000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.488925000000 0.979925000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.821925000000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 4 1
|
|
16 12 10 4 1
|
|
|
|
3184.806802700000 1332.850238100000 583.662157100000 267.052696000000 127.448216300000 63.311409700000 32.659417300000 17.447440200000 9.623218400000 5.461279600000 3.177105400000 1.887025900000 1.139364400000 0.696176300000 0.428458400000 0.264330600000
|
|
|
|
0.127782761500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127663352100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438787331000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.617379495700 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 0.627440730900 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
|
|
|
|
516.990400500000 193.431743300000 76.117926000000 31.407759600000 13.539519000000 6.072281400000 2.819616500000 1.348268600000 0.659999200000 0.328648200000 0.165361100000 0.083493100000
|
|
|
|
0.319075682700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.947729238100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
121.130786200000 45.336815900000 18.062322600000 7.621826500000 3.385703200000 1.571738000000 0.756145400000 0.373461700000 0.187449000000 0.094597000000
|
|
|
|
0.242636412200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.970117297800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
6.088426100000 1.707837400000 0.729729900000 0.258264600000
|
|
|
|
0.880397922900 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.474235698100 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.820945600000
|
|
|
|
1.000000000000
|
|
|
|
P:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 3 1 1
|
|
14 5 5 2 1
|
|
|
|
7402.640562800000 2444.380629600000 1031.048527500000 387.521586100000 159.334251800000 72.543891200000 29.297615500000 13.168504700000 6.423526800000 3.147936500000 1.494128200000 0.674521500000 0.325287700000 0.152728500000
|
|
|
|
0.631255100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.041001500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.517723500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
7.857702400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
9.332391600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.580838500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.103988000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 2.870669200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 4.993795300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.200375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.489587700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.379497300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.362504000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.051217900000
|
|
|
|
10.610070300000 3.397248900000 1.082133600000 0.343626500000 0.109004400000
|
|
|
|
0.033395800000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.023930100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019421400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.018405200000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000876800000
|
|
|
|
5.557559300000 2.603324000000 1.237858900000 0.593964600000 0.285873200000
|
|
|
|
0.006640000000 0.000000000000 0.000000000000
|
|
-0.012355900000 0.000000000000 0.000000000000
|
|
0.008702900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.007218000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.002557500000
|
|
|
|
1.026204100000 0.295941400000
|
|
|
|
0.010466100000
|
|
0.003874200000
|
|
|
|
0.551084400000
|
|
|
|
-0.003218100000
|
|
|
|
P:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
5 5 4 3 1
|
|
5 5 4 3 1
|
|
|
|
7.136474000000 2.223414000000 0.692719000000 0.215821000000 0.074062000000
|
|
|
|
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
|
|
|
|
8.047716000000 2.306873000000 0.661264000000 0.189551000000 0.055733000000
|
|
|
|
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
|
|
|
|
12.305635000000 6.384535000000 0.774606000000 0.185459000000
|
|
|
|
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
|
|
|
|
3.614567000000 0.677906000000 0.263509000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.596199000000
|
|
|
|
1.000000000000
|
|
|
|
P:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 2
|
|
4 5 4 3 2
|
|
|
|
8.232440000000 1.403430000000 0.310187000000 0.066043000000
|
|
|
|
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
|
|
|
|
9.677877000000 2.525370000000 1.201306000000 0.396670000000 0.045997000000
|
|
|
|
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
|
|
|
|
13.648659000000 4.667881000000 2.079338000000 0.326695000000
|
|
|
|
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
|
|
|
|
4.252536000000 0.688766000000 0.301980000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.848467000000 0.403733000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
5 5 4 3 2 1
|
|
5 5 4 3 2 1
|
|
|
|
10.633750000000 1.709283000000 0.746073000000 0.332865000000 0.139846000000
|
|
|
|
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
|
|
|
|
15.577185000000 6.900878000000 1.503643000000 0.839480000000 0.314784000000
|
|
|
|
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
|
|
|
|
21.058151000000 5.928729000000 1.525675000000 0.542673000000
|
|
|
|
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
|
|
|
|
4.171852000000 0.469842000000 0.184951000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.890917000000 0.398039000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.707255000000
|
|
|
|
1.000000000000
|
|
|
|
P:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
5 5 5 3 3 2 1
|
|
5 5 5 3 3 2 1
|
|
|
|
16.319277000000 5.394684000000 0.659472000000 0.292368000000 0.125489000000
|
|
|
|
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
|
|
|
|
25.862566000000 9.235143000000 3.045943000000 0.648425000000 0.277173000000
|
|
|
|
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
|
|
|
|
21.956180000000 8.618541000000 2.600499000000 0.506607000000 0.217657000000
|
|
|
|
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
|
|
|
|
7.323804000000 3.170026000000 1.372110000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.348499000000 0.609137000000 0.275347000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.115307000000 0.526295000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.772896000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pVDZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 1
|
|
4 4 4 3 1
|
|
|
|
6.088485000000 1.098272000000 0.256916000000 0.062110000000
|
|
|
|
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
|
|
|
|
12.082997000000 1.201985000000 0.301261000000 0.063568000000
|
|
|
|
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
|
|
|
|
11.910440000000 5.413831000000 1.411074000000 0.440053000000
|
|
|
|
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
|
|
|
|
4.259225000000 0.698349000000 0.288171000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.596185000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pVTZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 2
|
|
4 4 4 3 2
|
|
|
|
1.444494000000 0.332761000000 0.147015000000 0.054769000000
|
|
|
|
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
|
|
|
|
8.833392000000 1.429258000000 0.345527000000 0.122702000000
|
|
|
|
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
|
|
|
|
23.844228000000 2.570877000000 0.750530000000 0.272874000000
|
|
|
|
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
|
|
|
|
2.638630000000 1.087325000000 0.330840000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.865579000000 0.419521000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
P:cc-pVQZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 4 3 2 1
|
|
4 4 4 3 2 1
|
|
|
|
2.653479000000 0.726599000000 0.291210000000 0.126567000000
|
|
|
|
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
|
|
|
|
7.964992000000 1.539409000000 0.645672000000 0.264859000000
|
|
|
|
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
|
|
|
|
37.548802000000 4.193614000000 1.682226000000 0.624579000000
|
|
|
|
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
|
|
|
|
8.473151000000 0.996336000000 0.305428000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.959325000000 0.428966000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.746111000000
|
|
|
|
1.000000000000
|
|
|
|
P:cc-pVTZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
13 9 8 2
|
|
13 11 9 3
|
|
|
|
9290.695857677387 746.287384780643 405.074058617526 135.282924905187 70.241027479274 29.010843964119 10.700581396230 5.249828465835 1.924786097412 1.006206752216 0.602382779454 0.324821243155 0.168887276562
|
|
|
|
1.000006395015 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999997465001 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000009596883 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999978150633 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000034258364 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000030740520 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000016807006 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000046330826 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999969507304 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000231590544 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999985970178 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000004812282 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000009042991
|
|
|
|
457.352181392224 378.856054589500 75.818096865275 27.757990262678 1.834726588334 4.756174771001 1.428313723696 1.516403283834 0.883386650706 0.533527573766 0.237986359702
|
|
|
|
1.000062439210 0.000000000065 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000006220968 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000001479 1.000108363536 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000592 0.000000000100 1.000017091899 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000346 0.000000000100 0.000000000100 1.000029065833 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000089 0.000000000100 0.000000000100 0.000000000100 1.000048641922 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000006238 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000046075166 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000485 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000033923703 0.000000000100
|
|
0.000000000100 0.000000000904 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999995094086
|
|
0.000000000100 0.000000000338 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000687 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
43.581641178856 68.452098881863 22.668846637196 12.743062847551 6.265697848572 2.860042017013 1.180641904221 0.323662303331 0.196246265884
|
|
|
|
1.000061837179 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000007185670 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000008863120 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000054167870 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999920563049 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000049224007 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000003245197 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000017006588
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
2.620243043284 0.160883228847 0.785747517297
|
|
|
|
0.999951992877 0.000000000100
|
|
0.000000000100 0.999993865926
|
|
0.000000000100 0.000000000100
|
|
|
|
P:cc-pVQZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
13 10 8 2
|
|
13 11 9 3
|
|
|
|
4673.292461225710 973.377373720238 437.127860440643 169.981186183591 84.387135871417 18.762201026564 10.552960468831 5.247026363683 1.932671024471 1.005965831322 0.598642171974 0.395685719925 0.398773002326
|
|
|
|
1.000154405117 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999940480014 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999929203077 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000053531185 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999880960865 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999957727434 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999966471083 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999856382189 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000080526689 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999641434498 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000065961254 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.001081095758 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000780908110
|
|
|
|
1774.102473053946 1500.710344210049 6.429226449535 12.833933124711 10.126562624087 5.842642142848 2.640573953112 1.596446536644 0.887155780190 0.402437576096 0.187028685165
|
|
|
|
1.000530262131 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999915905956 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999924356723 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999938328913 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999815046671 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999954856223 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999954820342 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999895368967 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999986675110 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000015745738
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
286.202098566647 59.715484912798 14.682824956119 9.312790306031 5.234121720422 2.743064984599 1.175245682102 0.382999100036 0.141581215154
|
|
|
|
1.000518013508 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000286059077 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999959704149 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000038991237 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999887161312 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000098753874 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999955046972 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999918316812
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
1.829954857893 0.280071572810 0.761680305906
|
|
|
|
1.000124970908 0.000000000100
|
|
0.000000000100 1.000232104039
|
|
0.000000000100 0.000000000100
|
|
|
|
P:LANL2DZ-ECP-10
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 10 LMAX =2
|
|
d-ul
|
|
-10.000000000000 1 462.121142300000
|
|
-79.486465800000 2 93.686370100000
|
|
-28.366825100000 2 21.234909400000
|
|
-9.857758900000 2 6.338841500000
|
|
-1.016378300000 2 2.062068400000
|
|
s-ul
|
|
3.000000000000 0 78.083182300000
|
|
12.910415400000 1 58.957681000000
|
|
150.025029800000 2 36.057125500000
|
|
71.708314600000 2 11.246445300000
|
|
23.039701200000 2 2.675756100000
|
|
p-ul
|
|
5.000000000000 0 75.161788000000
|
|
6.344650700000 1 57.454404100000
|
|
198.558510400000 2 47.948174800000
|
|
111.147082000000 2 18.458836000000
|
|
40.394414400000 2 5.941419000000
|
|
6.448323300000 2 1.848750700000
|
|
*
|
|
|