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

1494 lines
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Ca:6-311G
Pople's Gaussian basis set
3
0 1 2
8 7 1
14 11 3
202699.000000000000 30382.500000000000 6915.080000000000 1959.020000000000 640.936000000000 233.977000000000 92.289200000000 37.254500000000 9.131980000000 3.817790000000 1.049350000000 0.428660000000 0.062822600000 0.026016200000
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1019.760000000000 241.596000000000 77.637000000000 29.115400000000 11.762600000000 4.922890000000 1.906450000000 0.736900000000 0.276420000000 0.060270000000 0.017910000000
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15.080000000000 3.926000000000 1.233000000000
0.036894700000
0.177820000000
0.425513000000
Ca:6-311G*
Pople's Gaussian basis set
3
0 1 2
8 7 2
14 11 4
202699.000000000000 30382.500000000000 6915.080000000000 1959.020000000000 640.936000000000 233.977000000000 92.289200000000 37.254500000000 9.131980000000 3.817790000000 1.049350000000 0.428660000000 0.062822600000 0.026016200000
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15.080000000000 3.926000000000 1.233000000000 0.260000000000
0.036894700000 0.000000000000
0.177820000000 0.000000000000
0.425513000000 0.000000000000
0.000000000000 1.000000000000
Ca:6-311+G*
Pople's Gaussian basis set
3
0 1 2
9 8 2
15 12 4
202699.000000000000 30382.500000000000 6915.080000000000 1959.020000000000 640.936000000000 233.977000000000 92.289200000000 37.254500000000 9.131980000000 3.817790000000 1.049350000000 0.428660000000 0.062822600000 0.026016200000 0.007100000000
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0.119410000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.291825000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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1019.760000000000 241.596000000000 77.637000000000 29.115400000000 11.762600000000 4.922890000000 1.906450000000 0.736900000000 0.276420000000 0.060270000000 0.017910000000 0.007100000000
0.002059860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.077764600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.241806000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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15.080000000000 3.926000000000 1.233000000000 0.260000000000
0.036894700000 0.000000000000
0.177820000000 0.000000000000
0.425513000000 0.000000000000
0.000000000000 1.000000000000
Ca:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 3 2
14 9 4
35138.713928999998 5276.411134800000 1200.469258900000 338.718105420000 109.853859220000 37.608880299000 73.107977555000 8.240770568800 3.295981299300 5.234180091400 0.841872205150 0.365102940290 0.051222402884 0.019825111408
0.003948252074 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.030234243552 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.149520196810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.515973457130 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.033951029600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.769379335260 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.679609214200 0.000000000000 0.000000000000 0.000000000000
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413.113138930000 96.935786224000 30.372154659000 10.684776830000 3.882125835000 1.799301629500 0.691890565300 0.263640240960 0.074979000000
0.020327135354 0.000000000000 0.000000000000
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1.044065981800 0.000000000000 0.000000000000
0.686534906840 0.000000000000 0.000000000000
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0.000000000000 0.563919894350 0.000000000000
0.000000000000 0.000000000000 1.000000000000
5.497909387900 1.317712803200 0.321886826490 0.070528614919
0.073770011433 0.000000000000
0.260528531690 0.000000000000
0.452338363800 0.000000000000
0.000000000000 1.000000000000
Ca:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 3 2
14 9 4
35138.713928999998 5276.411134800000 1200.469258900000 338.718105420000 109.853859220000 37.608880299000 73.107977555000 8.240770568800 3.295981299300 5.234180091400 0.841872205150 0.365102940290 0.051222402884 0.019825111408
0.003948252074 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.030234243552 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.149520196810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.515973457130 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.033951029600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.769379335260 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.282685250110 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.679609214200 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
413.113138930000 96.935786224000 30.372154659000 10.684776830000 3.882125835000 1.799301629500 0.691890565300 0.263640240960 0.074979000000
0.020327135354 0.000000000000 0.000000000000
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1.044065981800 0.000000000000 0.000000000000
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5.497909387900 1.317712803200 0.321886826490 0.070528614919
0.073770011433 0.000000000000
0.260528531690 0.000000000000
0.452338363800 0.000000000000
0.000000000000 1.000000000000
Ca:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
6 5 3
17 12 4
172517.326850000012 25861.519274999999 5885.661866800000 1665.973003100000 542.367181480000 194.578034920000 75.303597636000 29.574062589000 191.200746600000 58.840299883000 8.964254084500 3.685696054100 5.246428972600 0.848626215280 0.367433005380 0.066821582613 0.026759730445
0.000233175025 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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5.497909387900 1.317712803200 0.321886826490 0.070528614919
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Ca:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
6 5 3
17 12 4
172517.326850000012 25861.519274999999 5885.661866800000 1665.973003100000 542.367181480000 194.578034920000 75.303597636000 29.574062589000 191.200746600000 58.840299883000 8.964254084500 3.685696054100 5.246428972600 0.848626215280 0.367433005380 0.066821582613 0.026759730445
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5.497909387900 1.317712803200 0.321886826490 0.070528614919
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Ca:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
11 6 4 1
24 18 6 1
2433075.430399999954 364160.430149999971 82898.747636999993 23499.730540000000 7671.224598500000 2770.233068700000 1080.680755000000 448.048945310000 194.920077270000 88.039793338000 40.645696719000 779.533319180000 241.188563000000 92.403869324000 39.786090342000 18.195864278000 8.332145706700 3.919019620900 1.666709949300 0.808910849080 0.361741999340 0.082379874526 0.047947864375 0.022308112408
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0.000000000000 -0.176494405440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.776627995840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.335215544400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
4064.223279600000 962.915506240000 312.345010460000 118.760560360000 49.816153133000 22.259679401000 10.286094124000 4.860698241600 2.252568294200 31.467555443000 10.657589056000 2.050555542600 0.943620892280 0.427090675040 0.177881872090 0.086000000000 0.041500000000 0.020000000000
0.000197808910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001730746590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009529872110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.038387459783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.116792562180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.256372250970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379861937470 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.308057606370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.085755999942 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.004244148748 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.019579425947 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.212375074220 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.462778711210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.391774957280 0.000000000000 0.000000000000 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
16.924012098000 4.465540333000 1.434757620000 0.465523767840 0.140977110820 0.041467009281
0.035543971560 0.000000000000 0.000000000000 0.000000000000
0.181336983350 0.000000000000 0.000000000000 0.000000000000
0.480020601160 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
0.321000000000
1.000000000000
Ca:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
11 6 4 3
24 18 6 3
2433075.430399999954 364160.430149999971 82898.747636999993 23499.730540000000 7671.224598500000 2770.233068700000 1080.680755000000 448.048945310000 194.920077270000 88.039793338000 40.645696719000 779.533319180000 241.188563000000 92.403869324000 39.786090342000 18.195864278000 8.332145706700 3.919019620900 1.666709949300 0.808910849080 0.361741999340 0.082379874526 0.047947864375 0.022308112408
0.000009162520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000071271618 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000374337064 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001576286225 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005702610258 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.018255738108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.051906421035 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.127912385790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.255866352310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.360286782750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.268384620200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.018403005509 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.176494405440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.776627995840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.335215544400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
4064.223279600000 962.915506240000 312.345010460000 118.760560360000 49.816153133000 22.259679401000 10.286094124000 4.860698241600 2.252568294200 31.467555443000 10.657589056000 2.050555542600 0.943620892280 0.427090675040 0.177881872090 0.086000000000 0.041500000000 0.020000000000
0.000197808910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001730746590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009529872110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.038387459783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.116792562180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.256372250970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379861937470 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.308057606370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.085755999942 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.004244148748 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.019579425947 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.212375074220 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.462778711210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.391774957280 0.000000000000 0.000000000000 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
16.924012098000 4.465540333000 1.434757620000 0.465523767840 0.140977110820 0.041467009281
0.035543971560 0.000000000000 0.000000000000 0.000000000000
0.181336983350 0.000000000000 0.000000000000 0.000000000000
0.480020601160 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
2.650000000000 0.794000000000 0.130000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Ca:def2-SVPD
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 4 2
14 10 4
35138.713928999998 5276.411134800000 1200.469258900000 338.718105420000 109.853859220000 37.608880299000 73.107977555000 8.240770568800 3.295981299300 5.234180091400 0.841872205150 0.365102940290 0.051222402884 0.019825111408
0.003948252074 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.030234243552 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.149520196810 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.515973457130 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.033951029600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.769379335260 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.282685250110 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.679609214200 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.280376601600 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.007686860456 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.025382375978 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.016512171511 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
413.113138930000 96.935786224000 30.372154659000 10.684776830000 3.882125835000 1.799301629500 0.691890565300 0.263640240960 0.074979000000 0.023809355789
0.020327135354 0.000000000000 0.000000000000 0.000000000000
0.147302763620 0.000000000000 0.000000000000 0.000000000000
0.548871673220 0.000000000000 0.000000000000 0.000000000000
1.044065981800 0.000000000000 0.000000000000 0.000000000000
0.686534906840 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.754102468710 0.000000000000 0.000000000000
0.000000000000 1.340929659900 0.000000000000 0.000000000000
0.000000000000 0.563919894350 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.497909387900 1.317712803200 0.321886826490 0.070528614919
0.073770011433 0.000000000000
0.260528531690 0.000000000000
0.452338363800 0.000000000000
0.000000000000 1.000000000000
Ca:def2-TZVPD
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
6 5 3
17 12 4
172517.326850000012 25861.519274999999 5885.661866800000 1665.973003100000 542.367181480000 194.578034920000 75.303597636000 29.574062589000 191.200746600000 58.840299883000 8.964254084500 3.685696054100 5.246428972600 0.848626215280 0.367433005380 0.066821582613 0.026759730445
0.000233175025 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001807652198 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009394384426 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.038108409009 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.123312038530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.290044709540 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.405871511570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.203984107430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024419759759 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.115470274480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.563566367170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.567096827040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.228253343250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.726252191720 0.000000000000 0.000000000000 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
836.972620580000 197.930401420000 63.135558054000 23.282687170000 9.117644493200 3.633612013900 13.494163120000 1.813925979000 0.719818260060 0.276295769920 0.074979000000 0.026927000000
0.002525834609 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.020076506686 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.091302987366 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.252470299150 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.394263263440 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.230115594920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.026495021951 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.550881082100 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.028061662000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.497909387900 1.317712803200 0.321886826490 0.070528614919
0.073770011433 0.000000000000 0.000000000000
0.260528531690 0.000000000000 0.000000000000
0.000000000000 0.452338363800 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Ca:def2-TZVPPD
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
6 5 3
17 12 4
172517.326850000012 25861.519274999999 5885.661866800000 1665.973003100000 542.367181480000 194.578034920000 75.303597636000 29.574062589000 191.200746600000 58.840299883000 8.964254084500 3.685696054100 5.246428972600 0.848626215280 0.367433005380 0.066821582613 0.026759730445
0.000233175025 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001807652198 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009394384426 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.038108409009 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.123312038530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.290044709540 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.405871511570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.203984107430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024419759759 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.115470274480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.563566367170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.567096827040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.228253343250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.726252191720 0.000000000000 0.000000000000 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
836.972620580000 197.930401420000 63.135558054000 23.282687170000 9.117644493200 3.633612013900 13.494163120000 1.813925979000 0.719818260060 0.276295769920 0.074979000000 0.026927000000
0.002525834609 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.020076506686 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.091302987366 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.252470299150 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.394263263440 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.230115594920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.026495021951 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.550881082100 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.028061662000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.497909387900 1.317712803200 0.321886826490 0.070528614919
0.073770011433 0.000000000000 0.000000000000
0.260528531690 0.000000000000 0.000000000000
0.000000000000 0.452338363800 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Ca:def2-QZVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
11 6 4 1
24 18 6 1
2433075.430399999954 364160.430149999971 82898.747636999993 23499.730540000000 7671.224598500000 2770.233068700000 1080.680755000000 448.048945310000 194.920077270000 88.039793338000 40.645696719000 779.533319180000 241.188563000000 92.403869324000 39.786090342000 18.195864278000 8.332145706700 3.919019620900 1.666709949300 0.808910849080 0.361741999340 0.082379874526 0.047947864375 0.022308112408
0.000009162520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000071271618 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000374337064 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001576286225 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005702610258 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.018255738108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.051906421035 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.127912385790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.255866352310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.360286782750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.268384620200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.018403005509 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.176494405440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.776627995840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.335215544400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
4064.223279600000 962.915506240000 312.345010460000 118.760560360000 49.816153133000 22.259679401000 10.286094124000 4.860698241600 2.252568294200 31.467555443000 10.657589056000 2.050555542600 0.943620892280 0.427090675040 0.177881872090 0.086000000000 0.041500000000 0.020000000000
0.000197808910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001730746590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009529872110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.038387459783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.116792562180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.256372250970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379861937470 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.308057606370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.085755999942 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.004244148748 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.019579425947 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.212375074220 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.462778711210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.391774957280 0.000000000000 0.000000000000 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
16.924012098000 4.465540333000 1.434757620000 0.465523767840 0.140977110820 0.041467009281
0.035543971560 0.000000000000 0.000000000000 0.000000000000
0.181336983350 0.000000000000 0.000000000000 0.000000000000
0.480020601160 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
0.321000000000
1.000000000000
Ca:def2-QZVPPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
11 6 4 3
24 18 6 3
2433075.430399999954 364160.430149999971 82898.747636999993 23499.730540000000 7671.224598500000 2770.233068700000 1080.680755000000 448.048945310000 194.920077270000 88.039793338000 40.645696719000 779.533319180000 241.188563000000 92.403869324000 39.786090342000 18.195864278000 8.332145706700 3.919019620900 1.666709949300 0.808910849080 0.361741999340 0.082379874526 0.047947864375 0.022308112408
0.000009162520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000071271618 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000374337064 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001576286225 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005702610258 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.018255738108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.051906421035 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.127912385790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.255866352310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.360286782750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.268384620200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.018403005509 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.176494405440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.776627995840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.335215544400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
4064.223279600000 962.915506240000 312.345010460000 118.760560360000 49.816153133000 22.259679401000 10.286094124000 4.860698241600 2.252568294200 31.467555443000 10.657589056000 2.050555542600 0.943620892280 0.427090675040 0.177881872090 0.086000000000 0.041500000000 0.020000000000
0.000197808910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001730746590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009529872110 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.038387459783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.116792562180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.256372250970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379861937470 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.308057606370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.085755999942 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.004244148748 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.019579425947 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.212375074220 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.462778711210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.391774957280 0.000000000000 0.000000000000 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
16.924012098000 4.465540333000 1.434757620000 0.465523767840 0.140977110820 0.041467009281
0.035543971560 0.000000000000 0.000000000000 0.000000000000
0.181336983350 0.000000000000 0.000000000000 0.000000000000
0.480020601160 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
2.650000000000 0.794000000000 0.130000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Ca:LANL2DZ
Hay and Wadt's LANL2DZ Gaussian basis set
2
0 1
3 3
5 5
3.484000000000 0.855100000000 0.319200000000 0.144700000000 0.035000000000
-0.333737000000 0.260603000000 0.000000000000
0.758983100000 -0.683915000000 0.000000000000
0.460610900000 -1.198780700000 0.000000000000
0.000000000000 1.025122100000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
9.420000000000 1.150000000000 0.368800000000 0.070500000000 0.026300000000
-0.043694300000 0.000000000000 0.000000000000
0.603474700000 0.000000000000 0.000000000000
0.496110700000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Ca:def2-SV(P)-RI
Weigend's auxiliary basis set
4
0 1 2 3
8 8 6 2
11 8 6 2
84.490299430000 34.331564080000 15.849273960000 6.783367490000 2.157679120000 1.175412940000 0.640315590000 0.348817040000 0.190020870000 0.098513550000 0.057932160000
-0.860233610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.320002700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.095966730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.792479000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.157940518000 7.117941160900 2.533974866400 1.399444350700 0.829386024910 0.317878690000 0.121006760330 0.058498883518
1.001288700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.178460970000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.585499080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.391855630000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
35.598641680000 9.959682340600 2.116683288300 0.901926249850 0.352047695520 0.113072297950
1.077489660000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.278960950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.694980830000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.089306030000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.113860760900 0.747985214070
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Ca:def2-SVP-RI
Weigend's auxiliary basis set
4
0 1 2 3
8 8 6 2
11 8 6 2
84.490299430000 34.331564080000 15.849273960000 6.783367490000 2.157679120000 1.175412940000 0.640315590000 0.348817040000 0.190020870000 0.098513550000 0.057932160000
-0.860233610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.320002700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.095966730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.792479000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.157940518000 7.117941160900 2.533974866400 1.399444350700 0.829386024910 0.317878690000 0.121006760330 0.058498883518
1.001288700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.178460970000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.585499080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.391855630000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
35.598641680000 9.959682340600 2.116683288300 0.901926249850 0.352047695520 0.113072297950
1.077489660000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.278960950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.694980830000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.089306030000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.113860760900 0.747985214070
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Ca:def2-TZVP-RI
Weigend's auxiliary basis set
4
0 1 2 3
11 8 7 5
11 8 7 5
84.490300000000 34.331600000000 15.849300000000 6.783370000000 2.157680000000 1.175410000000 0.640316000000 0.348817000000 0.190021000000 0.098513600000 0.057932200000
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
17.142900000000 7.124410000000 2.524980000000 1.399470000000 0.815390000000 0.317879000000 0.126217000000 0.059367300000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
48.481400000000 17.722900000000 8.880560000000 2.156780000000 0.821329000000 0.385113000000 0.114870000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
24.658300000000 2.877690000000 1.393500000000 0.775054000000 0.357715000000
1.000000000000 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
Ca:def2-TZVPP-RI
Weigend's auxiliary basis set
4
0 1 2 3
11 8 7 5
11 8 7 5
84.490300000000 34.331600000000 15.849300000000 6.783370000000 2.157680000000 1.175410000000 0.640316000000 0.348817000000 0.190021000000 0.098513600000 0.057932200000
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
17.142900000000 7.124410000000 2.524980000000 1.399470000000 0.815390000000 0.317879000000 0.126217000000 0.059367300000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
48.481400000000 17.722900000000 8.880560000000 2.156780000000 0.821329000000 0.385113000000 0.114870000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
24.658300000000 2.877690000000 1.393500000000 0.775054000000 0.357715000000
1.000000000000 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
Ca:def2-QZVP-RI
Weigend's auxiliary basis set
5
0 1 2 3 4
14 13 9 8 5
14 13 9 8 5
1090.370000000000 160.219000000000 71.713100000000 28.986900000000 13.546700000000 7.504220000000 5.310350000000 2.723590000000 1.437750000000 0.694726000000 0.392688000000 0.161123000000 0.083347200000 0.045612200000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
87.516500000000 46.795300000000 21.840700000000 8.602000000000 4.829160000000 2.709010000000 1.624690000000 0.755232000000 0.414473000000 0.227464000000 0.135045000000 0.077821400000 0.050202000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
52.362500000000 14.927900000000 7.235940000000 2.602920000000 1.189240000000 0.702372000000 0.391080000000 0.200618000000 0.077243600000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
22.932700000000 7.399040000000 3.379310000000 1.666330000000 0.957480000000 0.488917000000 0.183017000000 0.100856000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
11.805700000000 3.638960000000 1.466110000000 0.567267000000 0.263661000000
1.000000000000 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
Ca:def2-QZVPP-RI
Weigend's auxiliary basis set
5
0 1 2 3 4
14 13 9 8 5
14 13 9 8 5
1090.370000000000 160.219000000000 71.713100000000 28.986900000000 13.546700000000 7.504220000000 5.310350000000 2.723590000000 1.437750000000 0.694726000000 0.392688000000 0.161123000000 0.083347200000 0.045612200000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
87.516500000000 46.795300000000 21.840700000000 8.602000000000 4.829160000000 2.709010000000 1.624690000000 0.755232000000 0.414473000000 0.227464000000 0.135045000000 0.077821400000 0.050202000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
52.362500000000 14.927900000000 7.235940000000 2.602920000000 1.189240000000 0.702372000000 0.391080000000 0.200618000000 0.077243600000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
22.932700000000 7.399040000000 3.379310000000 1.666330000000 0.957480000000 0.488917000000 0.183017000000 0.100856000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
11.805700000000 3.638960000000 1.466110000000 0.567267000000 0.263661000000
1.000000000000 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
Ca:def2-SVPD-RI
Weigend's auxiliary basis set
4
0 1 2 3
9 9 7 2
12 9 7 2
84.490299430000 34.331564080000 15.849273960000 6.783367490000 2.157679120000 1.175412940000 0.640315590000 0.348817040000 0.190020870000 0.098513550000 0.057932160000 0.017532600000
-0.860233610000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.320002700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.095966730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.792479000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17.157940518000 7.117941160900 2.533974866400 1.399444350700 0.829386024910 0.317878690000 0.121006760330 0.058498883518 0.038674200000
1.001288700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.178460970000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.585499080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.391855630000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
35.598641680000 9.959682340600 2.116683288300 0.901926249850 0.352047695520 0.113072297950 0.033686700000
1.077489660000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.278960950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.694980830000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.089306030000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.113860760900 0.747985214070
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Ca:def2-TZVPD-RI
Weigend's auxiliary basis set
4
0 1 2 3
11 8 7 5
11 8 7 5
84.490300000000 34.331600000000 15.849300000000 6.783370000000 2.157680000000 1.175410000000 0.640316000000 0.348817000000 0.190021000000 0.098513600000 0.057932200000
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
17.142900000000 7.124410000000 2.524980000000 1.399470000000 0.815390000000 0.317879000000 0.126217000000 0.059367300000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
48.481400000000 17.722900000000 8.880560000000 2.156780000000 0.821329000000 0.385113000000 0.114870000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
24.658300000000 2.877690000000 1.393500000000 0.775054000000 0.357715000000
1.000000000000 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
Ca:def2-TZVPPD-RI
Weigend's auxiliary basis set
4
0 1 2 3
11 8 7 5
11 8 7 5
84.490300000000 34.331600000000 15.849300000000 6.783370000000 2.157680000000 1.175410000000 0.640316000000 0.348817000000 0.190021000000 0.098513600000 0.057932200000
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
17.142900000000 7.124410000000 2.524980000000 1.399470000000 0.815390000000 0.317879000000 0.126217000000 0.059367300000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
48.481400000000 17.722900000000 8.880560000000 2.156780000000 0.821329000000 0.385113000000 0.114870000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
24.658300000000 2.877690000000 1.393500000000 0.775054000000 0.357715000000
1.000000000000 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
Ca:def2-QZVPPD-RI
Weigend's auxiliary basis set
5
0 1 2 3 4
14 13 9 8 5
14 13 9 8 5
1090.370000000000 160.219000000000 71.713100000000 28.986900000000 13.546700000000 7.504220000000 5.310350000000 2.723590000000 1.437750000000 0.694726000000 0.392688000000 0.161123000000 0.083347200000 0.045612200000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
87.516500000000 46.795300000000 21.840700000000 8.602000000000 4.829160000000 2.709010000000 1.624690000000 0.755232000000 0.414473000000 0.227464000000 0.135045000000 0.077821400000 0.050202000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
52.362500000000 14.927900000000 7.235940000000 2.602920000000 1.189240000000 0.702372000000 0.391080000000 0.200618000000 0.077243600000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
22.932700000000 7.399040000000 3.379310000000 1.666330000000 0.957480000000 0.488917000000 0.183017000000 0.100856000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
11.805700000000 3.638960000000 1.466110000000 0.567267000000 0.263661000000
1.000000000000 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
Ca:def2-QZVPP-RI-JK
Weigend's Coulomb/exchange fitting basis set
5
0 1 2 3 4
15 11 10 5 3
18 14 12 5 3
8607.040797000000 2377.111446900000 1016.799637600000 426.247959400000 186.676116400000 85.428409300000 40.959701100000 20.206722100000 9.428330400000 5.510572600000 3.028313700000 1.713981700000 0.995281700000 0.590490800000 0.356349300000 0.217720600000 0.135360800000 0.084369500000
0.093304673100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.221634723400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.490301779600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.837720987100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1138.808687400000 474.015973700000 202.998775000000 89.287994000000 40.258820000000 18.569298900000 8.742302600000 4.190985000000 2.040657200000 1.006554600000 0.501558200000 0.251760600000 0.126933100000 0.064092100000
0.104922455500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.250632791700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.651720760500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.708120422300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 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
272.636164700000 113.761371100000 49.089723300000 21.850638400000 10.004316700000 4.696929700000 2.253644100000 1.101133000000 0.545790600000 0.273350000000 0.137765000000 0.069577900000
0.103337047400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.367822410500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.924136423400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 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
20.718704800000 6.589751600000 2.105441400000 0.716749300000 0.263296900000
0.783579656700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.621291333900 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
7.174917000000 2.391639000000 0.797213000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Ca:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
5
0 1 2 3 4
8 4 4 1 1
19 5 5 3 1
17917.637028000001 8061.459692500000 3601.342466700000 1620.012264500000 778.428485400000 357.755423800000 172.702604800000 84.919385000000 41.028147600000 20.149424900000 10.248942700000 5.055514900000 2.622389400000 1.345886400000 0.696338100000 0.356506900000 0.185382900000 0.097546500000 0.050851700000
0.683165300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.391830800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
2.639129900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.373424000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
9.572279500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
13.171518500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
8.997857200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.454548400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.498740900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
9.207937400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
7.230121900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.903949200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.138472500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 2.117370900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.615323600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.013889200000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002592700000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.054822500000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.007890600000
12.545278200000 3.502540900000 1.001101800000 0.290272100000 0.084572600000
-0.006006900000 0.000000000000 0.000000000000 0.000000000000
-0.006606400000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.025732600000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.001714400000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.017340900000
9.500698700000 3.021001500000 0.976366800000 0.318691800000 0.104368700000
0.001265700000 0.000000000000 0.000000000000 0.000000000000
0.002940500000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.007081400000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.003202600000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.005296200000
2.453193100000 0.722936500000 0.211712100000
-0.008330600000
-0.000643700000
0.002125300000
0.985487500000
-0.001953400000
Ca:LANL2DZ-ECP-10
LANL2DZ ECP
*
NCORE = 10 LMAX =2
d-ul
-10.000000000000 1 1270.454380800000
-136.368419000000 2 260.249505700000
-48.340360000000 2 59.706850100000
-18.514190200000 2 17.681815000000
-2.211474000000 2 5.966820700000
s-ul
3.000000000000 0 18.602991200000
11.722802700000 1 21.413897100000
54.211756100000 2 5.685187900000
p-ul
5.000000000000 0 134.768723300000
5.163934000000 1 181.845800400000
442.868602200000 2 80.924013200000
175.025598900000 2 23.380699300000
28.821743400000 2 5.186856400000
*
Reference in New Issue View Git Blame Copy Permalink