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$contrl coord=unique units=angs nprint=3
runtyp=energy scftyp=rhf dfttyp=b3lyp
icharg=-2 mult=1
pp=read aimpac=.t. $end
$data
Mo4OCl4 - 6-31(d) for O; LANL2DZ ECP for Mo & Cl
C1 1
Mo 42 0.000325 -0.000325 0.051810
S 3
1 2.3610000 -0.9121760
2 1.3090000 1.1477453
3 0.4500000 0.6097109
S 4
1 2.3610000 0.8139259
2 1.3090000 -1.1360084
3 0.4500000 -1.1611592
4 0.1681000 1.0064786
S 1
1 0.0423000 1.0000000
P 3
1 4.8950000 -0.0908258
2 1.0440000 0.7042899
3 0.3877000 0.3973179
P 2
1 0.4995000 -0.1081945
2 0.0780000 1.0368093
P 1
1 0.0247000 1.0000000
D 3
1 2.9930000 0.0527063
2 1.0630000 0.5003907
3 0.3721000 0.5794024
D 1
1 0.1178000 1.0000000
O 8 0.000206 -0.000206 1.741504
S 6
1 5484.6717000 0.0018311
2 825.2349500 0.0139501
3 188.0469600 0.0684451
4 52.9645000 0.2327143
5 16.8975700 0.4701930
6 5.7996353 0.3585209
L 3
1 15.5396160 -0.1107775 0.0708743
2 3.5999336 -0.1480263 0.3397528
3 1.0137618 1.1307670 0.7271586
L 1
1 0.2700058 1.0000000 1.0000000
D 1
1 0.8000000 1.0000000
Cl 17 1.711727 -1.711727 -0.659846
S 2
1 2.2310000 -0.4900589
2 0.4720000 1.2542684
S 1
1 0.1631000 1.0000000
P 2
1 6.2960000 -0.0635641
2 0.6333000 1.0141355
P 1
1 0.1819000 1.0000000
Cl 17 -1.710992 -1.711738 -0.660079
S 2
1 2.2310000 -0.4900589
2 0.4720000 1.2542684
S 1
1 0.1631000 1.0000000
P 2
1 6.2960000 -0.0635641
2 0.6333000 1.0141355
P 1
1 0.1819000 1.0000000
Cl 17 -1.711004 1.711004 -0.660311
S 2
1 2.2310000 -0.4900589
2 0.4720000 1.2542684
S 1
1 0.1631000 1.0000000
P 2
1 6.2960000 -0.0635641
2 0.6333000 1.0141355
P 1
1 0.1819000 1.0000000
Cl 17 1.711738 1.710992 -0.660079
S 2
1 2.2310000 -0.4900589
2 0.4720000 1.2542684
S 1
1 0.1631000 1.0000000
P 2
1 6.2960000 -0.0635641
2 0.6333000 1.0141355
P 1
1 0.1819000 1.0000000
$END
$ECP
MO-ECP GEN 28 3
5 ----- f potential -----
-0.0469492 0 537.9667807
-20.2080084 1 147.8982938
-106.2116302 2 45.7358898
-41.8107368 2 13.2911467
-4.2054103 2 4.7059961
3 ----- s-f potential -----
2.8063717 0 110.2991760
44.5162012 1 23.2014645
82.7785227 2 5.3530131
4 ----- p-f potential -----
4.9420876 0 63.2901397
25.8604976 1 23.3315302
132.4708742 2 24.6759423
57.3149794 2 4.6493040
5 ----- d-f potential -----
3.0054591 0 104.4839977
26.3637851 1 66.2307245
183.3849199 2 39.1283176
98.4453068 2 13.1164437
22.4901377 2 3.6280263
O-ECP NONE
CL-ECP GEN 10 2
5 ----- d potential -----
-10.0000000 1 94.8130000
66.2729170 2 165.6440000
-28.9685950 2 30.8317000
-12.8663370 2 10.5841000
-1.7102170 2 3.7704000
5 ----- s-d potential -----
3.0000000 0 128.8391000
12.8528510 1 120.3786000
275.6723980 2 63.5622000
115.6777120 2 18.0695000
35.0606090 2 3.8142000
6 ----- p-d potential -----
5.0000000 0 216.5263000
7.4794860 1 46.5723000
613.0320000 2 147.4685000
280.8006850 2 48.9869000
107.8788240 2 13.2096000
15.3439560 2 3.1831000
CL-ECP GEN 10 2
CL-ECP GEN 10 2
CL-ECP GEN 10 2
$END
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