/usr/share/nwchem/libraries/cc-pwcvtz-nr is in nwchem-data 6.3+r1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Elements References
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., accepted (2005).
#
basis "Sc_cc-pwCVTZ-NR" SPHERICAL
Sc S
2715278.0000000 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07 -5.962768E-07
406598.4000000 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06 -4.822853E-06
92530.0400000 0.0003330384 -0.0001930883 3.738126E-05 -9.008469E-06 -1.522586E-05 -2.395005E-05
26207.9200000 0.001404055 -0.000814687 0.0001578828 -3.799997E-05 -6.684686E-05 -0.0001090335
8549.4290000 0.005081725 -0.002955526 0.0005737686 -0.0001383227 -0.0002313129 -0.0003601944
3085.9750000 0.01626926 -0.009520035 0.001859244 -0.0004473692 -0.0007959729 -0.001311233
1203.1720000 0.04624577 -0.02746858 0.005433182 -0.001310691 -0.0021619610 -0.003322435
498.4869000 0.1137223 -0.06991528 0.01425387 -0.00342986 -0.006206459 -0.0103752
216.7360000 0.2257636 -0.1499251 0.03246144 -0.007847579 -0.01261905 -0.01892174
97.8747600 0.3106700 -0.2459153 0.06003454 -0.01447189 -0.02739459 -0.04755287
45.2043300 0.2191906 -0.2401293 0.06916105 -0.01690669 -0.02336516 -0.02931692
20.2118700 0.07215879 0.03567987 -0.02113084 0.005396115 -0.005734627 -0.03090088
9.5747510 0.1187030 0.4915023 -0.2666832 0.06671062 0.1536025 0.3074597
4.5403460 0.1220532 0.4911381 -0.4367591 0.1178356 0.1447100 0.1803100
1.9956870 0.02136795 0.09120633 0.06498243 -0.02738134 0.09359699 0.2358178
0.9422150 -0.0005357246 -0.005356723 0.7009599 -0.2260149 -0.8687730 -2.3885440
0.4178450 0.0002435774 0.0008812836 0.4515562 -0.3073539 0.02114597 2.3294070
0.0957610 -8.796617E-05 -0.0007605536 0.0301191 0.2544054 2.2754980 0.9918252
0.0513510 7.878246E-05 0.0006340116 -0.0132948 0.5981590 -1.1907700 -3.5072400
Sc S
0.0238780 1.0000000
Sc S
2.6295000 1.0000000
Sc S
0.6174000 1.0000000
Sc P
10592.1900000 0.0000450 -0.0000150 -0.0000040 0.0000040 0.0000090
2507.5330000 0.0004010 -0.0001310 -0.0000320 0.0000390 0.0000740
814.4571000 0.0023020 -0.0007570 -0.0001850 0.0002210 0.0004790
311.5195000 0.0100370 -0.0033180 -0.0008080 0.0009840 0.0018690
131.9617000 0.0349540 -0.0117060 -0.0028700 0.0034230 0.0074240
59.9871800 0.0979090 -0.0336040 -0.0082070 0.0099930 0.0187630
28.6625000 0.2106800 -0.0748790 -0.0184730 0.0219160 0.0487170
14.1085100 0.3300930 -0.1225480 -0.0301010 0.0370080 0.0654400
7.1037060 0.3310270 -0.1302760 -0.0329430 0.0377940 0.1079480
3.6092000 0.1579600 0.0145960 0.0079580 -0.0043790 -0.0587130
1.7760700 0.0220990 0.3091840 0.0879930 -0.1101640 -0.1703060
0.8547600 -0.0016050 0.4629980 0.1523770 -0.1610170 -0.7549770
0.4022390 -0.0013260 0.3049570 0.0971700 -0.1824820 0.6201170
0.1546650 -0.0002800 0.0508780 -0.2569380 0.3886110 1.1675480
0.0649450 0.0000340 -0.0044930 -0.5878150 0.6911000 -1.0095310
Sc P
0.0263590 1.0000000
Sc P
3.4350000 1.0000000
Sc P
0.8071000 1.0000000
Sc D
50.5138000 0.0042660 -0.0043890 0.0058590
14.7405000 0.0277080 -0.0283630 0.0373230
5.1950000 0.1000010 -0.1051370 0.1419240
2.0284600 0.2315810 -0.2348540 0.3068960
0.8040860 0.3460330 -0.3246090 0.3081890
0.3076890 0.3733740 -0.0642890 -0.7607170
0.1113920 0.2642880 0.6017490 -0.2047750
Sc D
0.0373520 1.0000000
Sc D
1.8543000 1.0000000
Sc D
0.7921000 1.0000000
Sc F
2.1138000 1.0000000
Sc F
0.6649000 1.0000000
Sc F
0.1665000 1.0000000
Sc G
1.7981000 1.0000000
Sc G
0.4187000 1.0000000
end
basis "Ti_cc-pwCVTZ-NR" SPHERICAL
Ti S
3014643.0000000 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07 -6.302483E-07
451432.9000000 6.267518E-05 -3.600451E-05 7.178974E-06 -1.69486E-06 -3.16108E-06 -5.084585E-06
102733.8000000 0.0003295006 -0.000189342 3.775134E-05 -8.919208E-06 -1.609375E-05 -2.534482E-05
29098.1700000 0.001389203 -0.0007988781 0.0001594532 -3.763633E-05 -7.092947E-05 -0.000114826
9492.3300000 0.005028469 -0.002898698 0.000579515 -0.0001369575 -0.000244271 -0.0003817497
3426.3460000 0.01610419 -0.009339701 0.001878414 -0.0004432894 -0.0008457892 -0.001379645
1335.8960000 0.04581232 -0.02697464 0.005492747 -0.001298868 -0.002282208 -0.003531666
553.5026000 0.1128613 -0.06878913 0.01443297 -0.003406752 -0.006619873 -0.01092225
240.6925000 0.2248193 -0.1481037 0.03296408 -0.007810829 -0.01335024 -0.02029554
108.7293000 0.3114571 -0.2445253 0.06125493 -0.01449245 -0.0295583 -0.05024404
50.2645700 0.2224995 -0.2419916 0.07134113 -0.01708136 -0.02477039 -0.03316309
22.5800400 0.07293128 0.0318379 -0.0197315 0.004897666 -0.008414624 -0.03098063
10.7143200 0.1160683 0.4932686 -0.2741869 0.06753108 0.1693855 0.3244673
5.0935460 0.1194774 0.4939655 -0.4440977 0.1173318 0.1500787 0.2155689
2.2441830 0.02097868 0.09196313 0.07776084 -0.02985025 0.09787777 0.1499616
1.0595700 -0.0005091715 -0.005316992 0.7068444 -0.2277634 -0.9653608 -2.4207410
0.4688490 0.0002217859 0.0008085624 0.4413892 -0.2928115 0.1489721 2.5308740
0.1061430 -7.636896E-05 -0.0006918459 0.02799769 0.2665300 2.1911790 0.3423600
0.0552620 7.719539E-05 0.0006086512 -0.0121079 0.5912406 -1.2433250 -2.7337220
Ti S
0.0254650 1.0000000
Ti S
2.9409000 1.0000000
Ti S
0.7072000 1.0000000
Ti P
11912.0300000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000090
2819.9470000 0.0003910 -0.0001310 0.0000310 0.0000390 0.0000730
915.9479000 0.0022480 -0.0007550 0.0001820 0.0002230 0.0004680
350.3842000 0.0098230 -0.0033190 0.0007950 0.0009920 0.0018560
148.4825000 0.0343380 -0.0117500 0.0028330 0.0034760 0.0072930
67.5394400 0.0966660 -0.0339220 0.0081540 0.0101720 0.0188560
32.3033200 0.2094170 -0.0761640 0.0184720 0.0225760 0.0484050
15.9278600 0.3301890 -0.1257020 0.0304000 0.0382380 0.0673780
8.0380350 0.3319360 -0.1330980 0.0330470 0.0393370 0.1045410
4.0939160 0.1584880 0.0174060 -0.0082510 -0.0061060 -0.0537600
2.0223900 0.0223100 0.3151650 -0.0885540 -0.1129620 -0.1917490
0.9761020 -0.0015660 0.4618140 -0.1496120 -0.1681140 -0.6947200
0.4595950 -0.0013240 0.2998560 -0.0942270 -0.1659320 0.5601620
0.1771520 -0.0002710 0.0500000 0.2508460 0.3914030 1.1813360
0.0735170 0.0000320 -0.0042300 0.5866430 0.6818400 -0.9932720
Ti P
0.0294010 1.0000000
Ti P
4.0136000 1.0000000
Ti P
0.9399000 1.0000000
Ti D
64.0130000 0.0038870 -0.0039700 0.0064180
18.8179000 0.0263990 -0.0268730 0.0438090
6.7287000 0.0975110 -0.1022750 0.1723250
2.6641300 0.2328480 -0.2377280 0.3753320
1.0786800 0.3531520 -0.3121140 0.2249470
0.4232090 0.3721860 -0.0423780 -0.7919070
0.1559990 0.2476720 0.5886580 -0.1044280
Ti D
0.0518840 1.0000000
Ti D
2.3844000 1.0000000
Ti D
1.0825000 1.0000000
Ti F
2.8524000 1.0000000
Ti F
0.9730000 1.0000000
Ti F
0.2836000 1.0000000
Ti G
2.4861000 1.0000000
Ti G
0.7251000 1.0000000
end
basis "V_cc-pwCVTZ-NR" SPHERICAL
V S
3321857.0000000 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07 -6.539963E-07
497435.6000000 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06 -5.267399E-06
113202.7000000 0.0003286553 -0.0001841339 3.811967E-05 -8.831213E-06 -1.65639E-05 -2.632092E-05
32063.3300000 0.001385697 -0.0007769216 0.0001610238 -3.727769E-05 -7.316689E-05 -0.0001188719
10459.6200000 0.005016217 -0.002819505 0.000585221 -0.0001356099 -0.0002512784 -0.0003968552
3775.5060000 0.01606931 -0.009087486 0.001897502 -0.0004392351 -0.0008732657 -0.00142746
1472.0400000 0.04574242 -0.02627134 0.005550909 -0.001286948 -0.002347654 -0.003679181
609.9331000 0.1128544 -0.06712726 0.01460584 -0.003382149 -0.00685315 -0.01130774
265.2634000 0.2254344 -0.1451130 0.03342974 -0.007765646 -0.0137642 -0.02128221
119.8607000 0.3140461 -0.2412483 0.06235722 -0.01447985 -0.03084679 -0.05218271
55.4489100 0.2267819 -0.2416314 0.07312435 -0.01715502 -0.02562208 -0.03599014
24.9837200 0.07334069 0.03067362 -0.01911472 0.004610101 -0.01005123 -0.03088759
11.8805600 0.1102474 0.4970415 -0.2817249 0.06827831 0.1795330 0.3380657
5.6603110 0.1131358 0.4958875 -0.4488151 0.1161368 0.1522400 0.2389559
2.4957030 0.01971295 0.09181868 0.09202696 -0.03277049 0.09483887 0.07609068
1.1778660 -0.0004719088 -0.005392514 0.7110117 -0.2280000 -1.0148760 -2.4081130
0.5200440 0.0001861606 0.000710238 0.4309274 -0.2793991 0.2308810 2.6335920
0.1159650 -6.208598E-05 -0.0006363128 0.02604589 0.2771165 2.1133210 -0.0535851
0.0589380 7.295314E-05 0.0005979932 -0.01101049 0.5852999 -1.2530480 -2.2301350
V S
0.0269460 1.0000000
V S
3.2861000 1.0000000
V S
0.8209000 1.0000000
V P
13273.2000000 0.0000430 -0.0000150 0.0000040 0.0000040 0.0000090
3142.1260000 0.0003840 -0.0001310 0.0000320 0.0000390 0.0000750
1020.5880000 0.0022100 -0.0007550 0.0001830 0.0002230 0.0004790
390.4407000 0.0096780 -0.0033250 0.0008020 0.0009960 0.0019060
165.5043000 0.0339360 -0.0118110 0.0028620 0.0034980 0.0075120
75.3200600 0.0959170 -0.0342560 0.0082870 0.0102960 0.0195300
36.0550300 0.2088530 -0.0773630 0.0188700 0.0229620 0.0504020
17.8043600 0.3306600 -0.1284560 0.0313070 0.0392080 0.0706850
9.0029290 0.3323120 -0.1350780 0.0336600 0.0399430 0.1087750
4.5945440 0.1581880 0.0208380 -0.0094790 -0.0071210 -0.0585360
2.2767600 0.0222520 0.3204990 -0.0923130 -0.1162250 -0.2154480
1.1011780 -0.0015650 0.4602600 -0.1489890 -0.1694960 -0.6773420
0.5186380 -0.0013530 0.2953460 -0.0836440 -0.1553740 0.5859790
0.2005650 -0.0002650 0.0490460 0.2493390 0.3950220 1.1291080
0.0812910 0.0000290 -0.0038240 0.5805150 0.6789080 -0.9740510
V P
0.0317950 1.0000000
V P
4.6602000 1.0000000
V P
1.0852000 1.0000000
V D
77.6115000 0.0035950 -0.0038180 0.0060010
22.9159000 0.0252100 -0.0267170 0.0422060
8.2795400 0.0947860 -0.1036900 0.1707510
3.3099300 0.2303630 -0.2476890 0.3855180
1.3586300 0.3528940 -0.3115230 0.2062040
0.5413500 0.3704140 -0.0228270 -0.7786690
0.2023560 0.2457180 0.5697260 -0.1147210
V D
0.0675680 1.0000000
V D
2.9240000 1.0000000
V D
1.3597000 1.0000000
V F
3.6389000 1.0000000
V F
1.2977000 1.0000000
V F
0.4125000 1.0000000
V G
3.3597000 1.0000000
V G
1.1368000 1.0000000
end
basis "Cr_cc-pwCVTZ-NR" SPHERICAL
Cr S
6177194.0000000 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07 -3.66901E-07
924929.5000000 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.61294E-06 -2.768353E-06
210486.5000000 0.0001688416 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06 -1.521014E-05
59620.0500000 0.000712852 -0.0003975074 8.389164E-05 -1.891612E-05 3.500645E-05 -6.066288E-05
19450.7600000 0.002589325 -0.001447025 0.0003065706 -6.974344E-05 0.0001435315 -0.0002374959
7022.0560000 0.00837735 -0.004694622 0.0009944107 -0.0002237867 0.0004035896 -0.0007077071
2738.7630000 0.02441725 -0.01382387 0.002961959 -0.0006754503 0.001425177 -0.002334389
1135.8140000 0.06365135 -0.03674643 0.007969473 -0.001789346 0.003114009 -0.005555062
495.0923000 0.1427618 -0.08647185 0.01955017 -0.004477858 0.009814449 -0.01585142
224.7487000 0.2541275 -0.1696735 0.04085035 -0.009140144 0.01474698 -0.02737888
105.3836000 0.3009512 -0.2507089 0.06929003 -0.01610562 0.03911512 -0.06106975
50.1935900 0.1766513 -0.1961156 0.06146984 -0.0133487 0.009170888 -0.02887227
22.2495700 0.06936709 0.1457244 -0.06981302 0.01426027 0.01559878 0.006813714
10.9826500 0.1179579 0.5466706 -0.3517597 0.0893169 -0.2816844 0.4327670
5.3836650 0.08916187 0.3979434 -0.3828629 0.08885279 -0.006895261 0.1968410
2.3436850 0.0110363 0.05277007 0.2676401 -0.06368776 -0.1769781 -0.3764657
1.1052020 -0.0003546048 -0.004374537 0.7175950 -0.2783262 1.4430610 -2.0524730
0.4878480 0.0001057311 0.0003204035 0.3020814 -0.1830071 -1.0293180 2.9757410
0.0895990 1.11464E-05 -5.142077E-05 0.007749514 0.6790937 -1.3076670 -2.2117050
Cr S
0.0334230 1.0000000
Cr S
4.7880000 1.0000000
Cr S
1.1404000 1.0000000
Cr P
14454.2000000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000100
3421.6760000 0.0003890 -0.0001350 0.0000320 0.0000400 0.0000790
1111.3870000 0.0022410 -0.0007770 0.0001850 0.0002290 0.0005120
425.1918000 0.0098210 -0.0034270 0.0008100 0.0010190 0.0020230
180.2623000 0.0344710 -0.0121890 0.0029060 0.0036020 0.0080550
82.0611700 0.0974600 -0.0353880 0.0083910 0.0105500 0.0207720
39.2972600 0.2119850 -0.0799150 0.0191930 0.0237020 0.0542240
19.4195900 0.3339900 -0.1323350 0.0315640 0.0399880 0.0746850
9.8288990 0.3301370 -0.1354010 0.0334170 0.0404370 0.1159890
5.0168100 0.1522270 0.0320080 -0.0129070 -0.0120740 -0.0765840
2.4870910 0.0204250 0.3338490 -0.0936590 -0.1189390 -0.2439310
1.1987800 -0.0013600 0.4617730 -0.1499770 -0.1781000 -0.6801810
0.5586950 -0.0011950 0.2812900 -0.0672340 -0.1238650 0.7336640
0.2089240 -0.0001970 0.0418430 0.2707590 0.4297220 0.9991200
0.0846080 0.0000230 -0.0040020 0.5758070 0.6507860 -1.0170810
Cr P
0.0332580 1.0000000
Cr P
5.2509000 1.0000000
Cr P
1.2051000 1.0000000
Cr D
88.5768000 0.0036210 -0.0041220 0.0059540
26.2045000 0.0257660 -0.0293070 0.0425320
9.5174700 0.0975560 -0.1150620 0.1745110
3.8224800 0.2363120 -0.2730680 0.3939000
1.5751200 0.3582860 -0.3144230 0.1492790
0.6289280 0.3685430 0.0420970 -0.8102450
0.2344240 0.2354940 0.5914030 0.0109110
Cr D
0.0768150 1.0000000
Cr D
3.4077000 1.0000000
Cr D
1.5922000 1.0000000
Cr F
4.3857000 1.0000000
Cr F
1.6018000 1.0000000
Cr F
0.5315000 1.0000000
Cr G
4.0730000 1.0000000
Cr G
1.4459000 1.0000000
end
basis "Mn_cc-pwCVTZ-NR" SPHERICAL
Mn S
3960805.0000000 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07 -6.805493E-07
593115.5000000 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06 -5.460516E-06
134976.8000000 0.0003369253 -0.0001609626 3.869935E-05 -8.570592E-06 -1.667433E-05 -2.743893E-05
38230.6700000 0.001420648 -0.0006792348 0.000163511 -3.619272E-05 -7.369999E-05 -0.0001230291
12471.5400000 0.005143683 -0.002466182 0.0005941775 -0.0001316146 -0.0002529495 -0.0004146269
4501.7430000 0.01648569 -0.007957629 0.001927737 -0.000426681 -0.0008801425 -0.001475151
1755.2120000 0.0469856 -0.02307248 0.005641731 -0.00125027 -0.002365482 -0.00385914
727.3039000 0.1162437 -0.05932956 0.01487848 -0.003294665 -0.006926354 -0.01168405
316.3678000 0.2335277 -0.1299451 0.03414783 -0.00758186 -0.01393851 -0.02257185
143.0098000 0.3292837 -0.2212352 0.06405794 -0.01422864 -0.0314384 -0.05399759
66.2180500 0.2440304 -0.2292550 0.07557659 -0.01693796 -0.02625749 -0.04032351
29.9189600 0.07219806 0.03580733 -0.0194607 0.004454298 -0.01048313 -0.02742526
14.3031800 0.07687806 0.5107602 -0.2957874 0.06867042 0.1856472 0.3485593
6.8394510 0.07852235 0.5008307 -0.4521170 0.1113335 0.1524839 0.2757818
3.0123740 0.01294109 0.0901183 0.1224531 -0.0390082 0.07411368 -0.05499812
1.4188080 -0.0003784873 -0.006909909 0.7169756 -0.2215755 -1.0180970 -2.2925450
0.6236240 -2.503203E-05 -0.0001912925 0.4092712 -0.2544359 0.2980372 2.6356440
0.1340980 -2.421517E-05 -0.0006032312 0.02221969 0.2865866 1.9719890 -0.3379113
0.0655480 3.462071E-05 0.0005621608 -0.009011202 0.5755741 -1.1792530 -1.7896070
Mn S
0.0295840 1.0000000
Mn S
4.1090000 1.0000000
Mn S
1.0656000 1.0000000
Mn P
16205.8600000 0.0000420 -0.0000150 0.0000030 0.0000040 0.0000100
3836.2740000 0.0003730 -0.0001290 0.0000300 0.0000400 0.0000810
1246.0480000 0.0021490 -0.0007480 0.0001720 0.0002260 0.0005120
476.7535000 0.0094450 -0.0033080 0.0007620 0.0010130 0.0020710
202.1895000 0.0332970 -0.0118110 0.0027260 0.0035750 0.0081110
92.0948700 0.0947590 -0.0345330 0.0079760 0.0106120 0.0215570
44.1472000 0.2081440 -0.0787850 0.0182870 0.0239020 0.0553160
21.8546800 0.3318050 -0.1321830 0.0307760 0.0412790 0.0802630
11.0859600 0.3331750 -0.1371950 0.0323730 0.0414750 0.1177300
5.6741080 0.1576010 0.0270750 -0.0099780 -0.0094580 -0.0650690
2.8231700 0.0214450 0.3288910 -0.0905290 -0.1236950 -0.2829140
1.3686210 -0.0025580 0.4572800 -0.1380040 -0.1743920 -0.6491660
0.6444310 -0.0020270 0.2889080 -0.0779650 -0.1291700 0.6925670
0.2483820 -0.0003600 0.0474330 0.2295600 0.4003480 0.9789900
0.0972550 0.0000340 -0.0035220 0.5761220 0.6696460 -0.9213570
Mn P
0.0366330 1.0000000
Mn P
6.0291000 1.0000000
Mn P
1.3874000 1.0000000
Mn D
100.6630000 0.0035790 -0.0034540 0.0056850
29.8336000 0.0258270 -0.0249250 0.0411710
10.8894000 0.0985590 -0.0976350 0.1693220
4.3935800 0.2383270 -0.2366920 0.3859120
1.8178200 0.3587070 -0.2923500 0.1869090
0.7278270 0.3650920 -0.0049730 -0.6781130
0.2712950 0.2337380 0.5065880 -0.2582600
Mn D
0.0883090 1.0000000
Mn D
3.9425000 1.0000000
Mn D
1.8487000 1.0000000
Mn F
5.1816000 1.0000000
Mn F
1.9232000 1.0000000
Mn F
0.6543000 1.0000000
Mn G
4.7538000 1.0000000
Mn G
1.7335000 1.0000000
end
basis "Fe_cc-pwCVTZ-NR" SPHERICAL
Fe S
4316265.0000000 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07 -6.966042E-07
646342.4000000 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06 -5.568036E-06
147089.7000000 0.0003290239 -0.0001699525 3.898393E-05 -8.438437E-06 -1.623079E-05 -2.813684E-05
41661.5200000 0.001387355 -0.0007171369 0.0001647152 -3.563151E-05 -7.15792E-05 -0.0001252418
13590.7700000 0.005023256 -0.002603625 0.000598598 -0.0001295998 -0.0002463958 -0.0004260787
4905.7500000 0.0161014 -0.008399109 0.00194239 -0.0004201534 -0.0008544907 -0.00149906
1912.7460000 0.04590034 -0.02434109 0.005687237 -0.001231954 -0.002307593 -0.003979103
792.6043000 0.1136154 -0.06251948 0.01501329 -0.003248922 -0.006728292 -0.01185686
344.8065000 0.2283869 -0.1365929 0.03452455 -0.007493717 -0.01366165 -0.02346734
155.8999000 0.3221159 -0.2312707 0.0649582 -0.01410102 -0.0306224 -0.05467736
72.2309100 0.2383661 -0.2383734 0.07716194 -0.0169160 -0.02631137 -0.0439382
32.7250600 0.07404667 0.03123837 -0.01873411 0.004218996 -0.009760183 -0.02376103
15.6676200 0.09214197 0.5086818 -0.3009185 0.0683381 0.1801906 0.3435928
7.5034830 0.0933979 0.4987695 -0.4554661 0.1098201 0.1529634 0.3192960
3.3122230 0.01573965 0.09033552 0.1286463 -0.04009005 0.05505413 -0.1343207
1.5584710 -0.0004186682 -0.006005337 0.7183316 -0.2174739 -0.9551364 -2.2210200
0.6839140 5.376318E-05 0.0002312454 0.4051743 -0.2465135 0.2586813 2.5711420
0.1467570 -3.816654E-05 -0.000564368 0.02168227 0.2731435 1.8340490 -0.2292404
0.0705830 4.319603E-05 0.000499226 -0.008343566 0.5748321 -0.9333240 -1.8324520
Fe S
0.0314490 1.0000000
Fe S
4.6116000 1.0000000
Fe S
1.2169000 1.0000000
Fe P
17745.6900000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000110
4200.7210000 0.0003690 -0.0001300 0.0000290 0.0000420 0.0000870
1364.4290000 0.0021290 -0.0007510 0.0001650 0.0002410 0.0005410
522.0806000 0.0093690 -0.0033290 0.0007340 0.0010850 0.0022260
221.4595000 0.0330970 -0.0119120 0.0026260 0.0038310 0.0085930
100.9096000 0.0944310 -0.0349330 0.0077250 0.0114230 0.0233390
48.4011500 0.2080770 -0.0799890 0.0177330 0.0257920 0.0588440
23.9853600 0.3323330 -0.1346360 0.0300550 0.0448180 0.0882890
12.1825000 0.3329870 -0.1385980 0.0310940 0.0445980 0.1231920
6.2422980 0.1568430 0.0302780 -0.0100480 -0.0111770 -0.0631860
3.1109440 0.0215490 0.3332160 -0.0883060 -0.1381340 -0.3549020
1.5099580 -0.0020950 0.4561530 -0.1298240 -0.1882850 -0.6197080
0.7108450 -0.0017390 0.2850510 -0.0769370 -0.1073990 0.8129860
0.2731900 -0.0003000 0.0461440 0.2126610 0.4448630 0.8191180
0.1042330 0.0000290 -0.0032490 0.5730610 0.6402390 -0.9017050
Fe P
0.0382910 1.0000000
Fe P
6.7110000 1.0000000
Fe P
1.6079000 1.0000000
Fe D
113.3440000 0.0035300 -0.0038900 0.0056950
33.6414000 0.0257840 -0.0284420 0.0420010
12.3310000 0.0991190 -0.1124290 0.1735400
4.9947800 0.2390730 -0.2742570 0.4101570
2.0728000 0.3571990 -0.3155460 0.1132520
0.8307530 0.3621880 0.0571090 -0.7696800
0.3091780 0.2364610 0.5636040 -0.0316430
Fe D
0.1001300 1.0000000
Fe D
4.5326000 1.0000000
Fe D
2.1303000 1.0000000
Fe F
6.0522000 1.0000000
Fe F
2.2818000 1.0000000
Fe F
0.7920000 1.0000000
Fe G
5.5476000 1.0000000
Fe G
2.0897000 1.0000000
end
basis "Co_cc-pwCVTZ-NR" SPHERICAL
Co S
4675675.0000000 7.979026E-06 -4.20024E-06 9.592692E-07 -2.02884E-07 -3.863053E-07 -7.174687E-07
700161.5000000 6.204071E-05 -3.265831E-05 7.461851E-06 -1.57758E-06 -3.068788E-06 -5.722157E-06
159337.3000000 0.0003261735 -0.0001717644 3.923137E-05 -8.298813E-06 -1.564826E-05 -2.90097E-05
45130.4600000 0.00137536 -0.0007247853 0.0001657706 -3.504154E-05 -6.883588E-05 -0.0001285845
14722.3800000 0.004979997 -0.002631462 0.0006024335 -0.0001274655 -0.0002377367 -0.0004398434
5314.2220000 0.01596434 -0.008489272 0.001955217 -0.0004132695 -0.0008213173 -0.001537586
2072.0180000 0.04552086 -0.02460619 0.005726326 -0.001212261 -0.00222963 -0.004116022
858.6188000 0.1127385 -0.06322059 0.01512984 -0.003199318 -0.006467841 -0.01215514
373.5497000 0.2268262 -0.1381957 0.03483973 -0.007390972 -0.01325463 -0.02440441
168.9229000 0.3203074 -0.2340680 0.06570351 -0.01393649 -0.02946686 -0.05601976
78.2963900 0.2374021 -0.2415002 0.07831503 -0.01678575 -0.02599066 -0.04689449
35.5212300 0.07477686 0.03035312 -0.01877037 0.004149856 -0.008499807 -0.02168828
17.0414400 0.09581872 0.5101341 -0.3062663 0.06797646 0.1727316 0.3477789
8.1730000 0.09649911 0.4974939 -0.4566429 0.1075807 0.1512189 0.3500597
3.6103180 0.01623362 0.08970746 0.1378169 -0.04166022 0.03554509 -0.2048551
1.6970470 -0.0004535497 -0.005941034 0.7193676 -0.2128044 -0.8829353 -2.1632110
0.7435320 5.113519E-05 0.0002175362 0.3992579 -0.2381360 0.2143530 2.5240910
0.1583440 -4.174508E-05 -0.0005480155 0.02079933 0.2650788 1.7118650 -0.1590011
0.0750360 4.027577E-05 0.0004525804 -0.007820663 0.5722774 -0.7140037 -1.8252670
Co S
0.0330910 1.0000000
Co S
5.1431000 1.0000000
Co S
1.3580000 1.0000000
Co P
19267.7800000 0.0000410 -0.0000150 -0.0000030 0.0000050 0.0000110
4560.9860000 0.0003690 -0.0001310 -0.0000290 0.0000450 0.0000920
1481.4360000 0.0021280 -0.0007580 -0.0001670 0.0002550 0.0005630
566.8671000 0.0093720 -0.0033630 -0.0007420 0.0011440 0.0023540
240.4910000 0.0331550 -0.0120540 -0.0026620 0.0040610 0.0089760
109.6105000 0.0947520 -0.0354240 -0.0078410 0.0120950 0.0248100
52.5949100 0.2090930 -0.0812870 -0.0180510 0.0274760 0.0615800
26.0836100 0.3337220 -0.1369080 -0.0305800 0.0475570 0.0947770
13.2614300 0.3322080 -0.1390190 -0.0313120 0.0473020 0.1266930
6.7997780 0.1546130 0.0354680 0.0113110 -0.0144180 -0.0637540
3.3934140 0.0209020 0.3384980 0.0899900 -0.1500620 -0.4185660
1.6487660 -0.0020240 0.4544330 0.1307330 -0.1990920 -0.5678650
0.7762820 -0.0016970 0.2797930 0.0718080 -0.0797830 0.8754060
0.2980030 -0.0002800 0.0447760 -0.2216580 0.4590350 0.7182630
0.1136180 0.0000260 -0.0031510 -0.5710250 0.6174950 -0.8747220
Co P
0.0416240 1.0000000
Co P
7.6909000 1.0000000
Co P
1.7617000 1.0000000
Co D
126.2640000 0.0035100 -0.0040670 0.0054700
37.5226000 0.0258840 -0.0300530 0.0408130
13.8021000 0.1000580 -0.1196200 0.1689780
5.6092700 0.2405470 -0.2915130 0.4093590
2.3336900 0.3568430 -0.3180480 0.0863160
0.9364150 0.3595790 0.0916980 -0.7690080
0.3482370 0.2366290 0.5608230 0.0033550
Co D
0.1123530 1.0000000
Co D
5.1278000 1.0000000
Co D
2.4094000 1.0000000
Co F
6.9610000 1.0000000
Co F
2.6489000 1.0000000
Co F
0.9309000 1.0000000
Co G
6.3721000 1.0000000
Co G
2.4709000 1.0000000
end
basis "Ni_cc-pwCVTZ-NR" SPHERICAL
Ni S
5045991.0000000 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07 -7.303633E-07
755614.2000000 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06 -5.802013E-06
171956.8000000 0.00033558 -0.0001495928 3.923843E-05 -8.237182E-06 -1.590447E-05 -2.958547E-05
48704.7900000 0.001415075 -0.0006313009 0.0001657868 -3.478105E-05 -6.981394E-05 -0.0001301499
15888.4100000 0.005124444 -0.002293052 0.0006025905 -0.0001265265 -0.0002417848 -0.0004495332
5735.1230000 0.01643256 -0.007405123 0.001955662 -0.0004102589 -0.0008326195 -0.001553314
2236.1370000 0.04689398 -0.02152032 0.005730391 -0.001203834 -0.002270294 -0.004219884
926.6468000 0.1163534 -0.05560974 0.01514756 -0.003179062 -0.006557427 -0.01225419
403.1743000 0.2350511 -0.1230176 0.03493499 -0.007353828 -0.01354288 -0.02519707
182.3476000 0.3350184 -0.2130104 0.06598072 -0.01389022 -0.02989768 -0.05621717
84.5488500 0.2534779 -0.2265837 0.07893083 -0.01677875 -0.02693106 -0.05022229
38.3963400 0.07300901 0.03546796 -0.01906249 0.004163378 -0.007827693 -0.01677412
18.4585900 0.06184244 0.5181697 -0.3095921 0.06814703 0.1741667 0.3388021
8.8635480 0.06302956 0.5025630 -0.4558610 0.1061029 0.1595468 0.3984975
3.9162270 0.01008063 0.08955674 0.1482931 -0.0433998 0.0199555 -0.3032053
1.8388700 -0.0002244528 -0.007031311 0.7134039 -0.2094950 -0.8897000 -2.0796190
0.8043620 -5.932767E-05 -0.0004339167 0.3976063 -0.2310271 0.2486892 2.5005420
0.1697970 -1.158562E-05 -0.0005831711 0.02295523 0.2590532 1.6130120 -0.2169002
0.0793060 8.115109E-06 0.0004228788 -0.009151758 0.5691426 -0.5990277 -1.7091780
Ni S
0.0346770 1.0000000
Ni S
5.7408000 1.0000000
Ni S
1.5172000 1.0000000
Ni P
21027.9200000 0.0000410 -0.0000150 0.0000030 0.0000060 0.0000110
4977.5600000 0.0003630 -0.0001290 0.0000260 0.0000530 0.0000950
1616.7400000 0.0020970 -0.0007490 0.0001520 0.0003050 0.0005800
618.6718000 0.0092500 -0.0033280 0.0006780 0.0013640 0.0024510
262.5183000 0.0327960 -0.0119470 0.0024270 0.0048760 0.0092820
119.6907000 0.0940040 -0.0352420 0.0072010 0.0145030 0.0260090
57.4658500 0.2082800 -0.0812040 0.0165780 0.0332960 0.0640960
28.5282900 0.3336540 -0.1374930 0.0283920 0.0574820 0.1007100
14.5214800 0.3329040 -0.1392260 0.0285990 0.0587020 0.1325390
7.4538500 0.1553720 0.0360160 -0.0101320 -0.0199040 -0.0650890
3.7235530 0.0208590 0.3391280 -0.0829120 -0.1946950 -0.4897560
1.8098130 -0.0024400 0.4504720 -0.1159980 -0.2396130 -0.4984550
0.8513360 -0.0019980 0.2817830 -0.0727950 -0.0022320 0.9663570
0.3248140 -0.0003380 0.0478980 0.1956400 0.5214350 0.5283790
0.1195220 0.0000350 -0.0029870 0.5670990 0.5455400 -0.8676760
Ni P
0.0423660 1.0000000
Ni P
8.6879000 1.0000000
Ni P
2.0080000 1.0000000
Ni D
140.2527000 0.0033760 -0.0034950 0.0050520
41.7261000 0.0251410 -0.0260150 0.0380870
15.3981000 0.0977460 -0.1038760 0.1561130
6.2771000 0.2347090 -0.2520700 0.3861560
2.6185000 0.3469450 -0.2945800 0.1756050
1.0526000 0.3510680 0.0011520 -0.6268070
0.3916000 0.2502550 0.4385890 -0.3427750
Ni D
0.1262000 1.0000000
Ni D
5.7882000 1.0000000
Ni D
2.7127000 1.0000000
Ni F
8.0748000 1.0000000
Ni F
3.1196000 1.0000000
Ni F
1.1286000 1.0000000
Ni G
7.3562000 1.0000000
Ni G
2.9771000 1.0000000
end
basis "Cu_cc-pwCVTZ-NR" SPHERICAL
Cu S
5430321.0000000 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07 -7.508267E-07
813166.5000000 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06 -5.972018E-06
185054.4000000 0.0003188964 -0.0001801238 3.968892E-05 -8.014808E-06 -1.432517E-05 -3.039682E-05
52414.6600000 0.001344687 -0.0007600455 0.00016772 -3.383992E-05 -6.270946E-05 -0.0001340405
17098.6800000 0.00486905 -0.002759348 0.0006095101 -0.0001231191 -0.000217949 -0.0004615778
6171.9940000 0.01561013 -0.00890097 0.001978846 -0.0003992085 -0.0007474316 -0.001601064
2406.4810000 0.04452077 -0.02579378 0.005798049 -0.0011719 -0.002049271 -0.004330942
997.2584000 0.1103111 -0.06623861 0.01534158 -0.003096141 -0.005885203 -0.01265434
433.9289000 0.2220342 -0.1445927 0.03540484 -0.007171993 -0.01226885 -0.02586864
196.2869000 0.3133739 -0.2440110 0.06702098 -0.01356621 -0.02683147 -0.05835428
91.0428000 0.2315121 -0.2504837 0.08026945 -0.01643989 -0.02479261 -0.05132322
41.3842500 0.0764092 0.02852577 -0.01927231 0.004107628 -0.005984746 -0.01908953
19.9327800 0.1103818 0.5115874 -0.3160129 0.06693964 0.1557124 0.3586116
9.5818910 0.1094372 0.4928061 -0.4573162 0.1028221 0.1436683 0.3885818
4.2345160 0.01836311 0.08788437 0.1550841 -0.04422945 0.008374103 -0.3057106
1.9858140 -0.0006043084 -0.005820281 0.7202872 -0.2031191 -0.7460711 -2.0698960
0.8670830 5.092245E-05 0.0002013508 0.3885122 -0.2230022 0.1244367 2.4317740
0.1813390 -5.54073E-05 -0.0005182553 0.01924326 0.2517975 1.5101100 -0.02121974
0.0836570 3.969482E-05 0.0003731503 -0.007103807 0.5650091 -0.3477122 -1.8202510
Cu S
0.0362670 1.0000000
Cu S
6.3233000 1.0000000
Cu S
1.6459000 1.0000000
Cu P
22760.5700000 0.0000400 -0.0000150 0.0000030 0.0000050 0.0000110
5387.6790000 0.0003610 -0.0001310 0.0000250 0.0000490 0.0000960
1749.9450000 0.0020830 -0.0007550 0.0001470 0.0002780 0.0005900
669.6653000 0.0091970 -0.0033590 0.0006560 0.0012530 0.0024840
284.1948000 0.0326600 -0.0120810 0.0023510 0.0044470 0.0094630
129.6077000 0.0937950 -0.0357030 0.0070040 0.0133700 0.0264530
62.2541500 0.2082740 -0.0825020 0.0161310 0.0304690 0.0656890
30.9296400 0.3339930 -0.1398900 0.0277700 0.0534470 0.1027320
15.7582700 0.3324930 -0.1407290 0.0275670 0.0526390 0.1370410
8.0942110 0.1547280 0.0387660 -0.0101150 -0.0168810 -0.0709610
4.0469210 0.0212710 0.3426950 -0.0810090 -0.1794480 -0.5047080
1.9678690 -0.0016900 0.4523100 -0.1104090 -0.2095880 -0.4780560
0.9252950 -0.0015160 0.2770540 -0.0717320 -0.0396330 0.9428920
0.3529920 -0.0002420 0.0438850 0.1879300 0.5021300 0.5446990
0.1273070 0.0000230 -0.0028020 0.5646290 0.5811110 -0.8327660
Cu P
0.0443560 1.0000000
Cu P
9.6845000 1.0000000
Cu P
2.2065000 1.0000000
Cu D
173.8970000 0.0027000 -0.0033630 0.0041330
51.8869000 0.0209090 -0.0260790 0.0330850
19.3419000 0.0844080 -0.1082310 0.1383360
7.9757200 0.2139990 -0.2822170 0.3901660
3.3982300 0.3359800 -0.3471900 0.1698420
1.4093200 0.3573010 0.0267110 -0.6830180
0.5488580 0.2645780 0.4920470 -0.2657970
Cu D
0.1901990 1.0000000
Cu D
6.9242000 1.0000000
Cu D
3.3410000 1.0000000
Cu F
9.2215000 1.0000000
Cu F
3.5468000 1.0000000
Cu F
1.2797000 1.0000000
Cu G
8.3127000 1.0000000
Cu G
3.4835000 1.0000000
end
basis "Zn_cc-pwCVTZ-NR" SPHERICAL
Zn S
5820021.0000000 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.43591E-07 8.040791E-07
871523.4000000 6.64741E-05 -2.05272E-05 7.754163E-06 1.552973E-06 -4.336894E-06 6.282936E-06
198335.0000000 0.0003494962 -0.0001079859 4.076019E-05 8.161259E-06 -2.197572E-05 3.281868E-05
56176.3100000 0.001473832 -0.0004558577 0.0001722811 3.450747E-05 -9.747392E-05 0.0001398858
18325.8200000 0.00533833 -0.001657758 0.000625937 0.0001253275 -0.0003331615 0.0005029836
6614.9550000 0.01712708 -0.005368492 0.002032855 0.000407299 -0.001166192 0.001655419
2579.1990000 0.04894085 -0.01571249 0.005954646 0.001192734 -0.003119308 0.004778677
1068.8490000 0.1217934 -0.04122558 0.0157664 0.00316314 -0.009239504 0.01292479
465.1045000 0.2476589 -0.09406459 0.03637638 0.007303942 -0.01855471 0.02925831
210.4130000 0.3582431 -0.1719954 0.06892343 0.01391279 -0.04281189 0.05791816
97.6162900 0.2798174 -0.1958523 0.08238093 0.0167062 -0.03571095 0.06640681
44.3802000 0.06857491 0.04532907 -0.0201136 -0.004035586 -0.0163835 -0.007388966
21.4230800 -0.001311092 0.5244442 -0.3252526 -0.06968861 0.2644664 -0.3329989
10.3089100 0.001914001 0.5006142 -0.4602899 -0.1030105 0.2086588 -0.5917865
4.5536450 -0.000875922 0.08945527 0.1635546 0.04471442 -0.01774382 0.9011406
2.1328210 0.0003740096 -0.002146262 0.7297118 0.2150027 -1.3538730 1.5859510
0.9296970 -0.0001401399 0.002112113 0.3769751 0.2220163 0.8182926 -2.7880080
0.1921470 4.757132E-05 -0.000413398 0.01433224 -0.3114776 1.6950360 2.0718840
0.0875950 -3.642711E-05 0.0003209752 -0.00667121 -0.5693429 -1.3886560 -0.6012025
Zn S
0.0377020 1.0000000
Zn S
7.0381000 1.0000000
Zn S
1.8099000 1.0000000
Zn P
24411.9800000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000120
5778.5180000 0.0003610 -0.0001350 0.0000250 0.0000420 0.0000960
1876.8620000 0.0020880 -0.0007820 0.0001440 0.0002380 0.0005940
718.2361000 0.0092210 -0.0034780 0.0006450 0.0010880 0.0024840
304.8327000 0.0327730 -0.0125200 0.0023110 0.0038210 0.0095370
139.0453000 0.0941790 -0.0370160 0.0068980 0.0116440 0.0264790
66.8041700 0.2091320 -0.0855590 0.0158820 0.0261670 0.0663660
33.2069900 0.3345690 -0.1447180 0.0273500 0.0467500 0.1024580
16.9281600 0.3303590 -0.1434420 0.0266210 0.0433090 0.1386830
8.6962290 0.1523470 0.0435950 -0.0108580 -0.0134290 -0.0801400
4.3505100 0.0229840 0.3488880 -0.0798530 -0.1538970 -0.4960690
2.1165230 0.0016070 0.4538650 -0.1061270 -0.1674130 -0.4635100
0.9953870 0.0004680 0.2685940 -0.0688830 -0.0849950 0.8745310
0.3781120 0.0000660 0.0388680 0.1843850 0.4508130 0.6297900
0.1345790 -0.0000020 -0.0024920 0.5617880 0.6408690 -0.8116860
Zn P
0.0462820 1.0000000
Zn P
10.1501000 1.0000000
Zn P
2.3451000 1.0000000
Zn D
205.6177000 0.0023420 0.0032790 0.0037400
61.4498100 0.0186060 0.0261760 0.0318250
23.0568900 0.0771020 0.1113670 0.1322290
9.5777390 0.2020260 0.3045810 0.4245500
4.1337340 0.3294540 0.3862990 0.1203700
1.7475180 0.3609760 -0.0583750 -0.7626610
0.6995600 0.2716570 -0.5388760 -0.1128230
Zn D
0.2516080 1.0000000
Zn D
7.7440000 1.0000000
Zn D
3.9663000 1.0000000
Zn F
10.3270000 1.0000000
Zn F
4.0202000 1.0000000
Zn F
1.4851000 1.0000000
Zn G
9.2538000 1.0000000
Zn G
4.1144000 1.0000000
end
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