/usr/share/nwchem/libraries/aug-cc-pwcv5z-dk is in nwchem-data 6.6+r27746-2.
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1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 | # aug-cc-pwCV5Z-DK EMSL Basis Set Exchange Library 3/15/13 10:18 AM
# Elements References
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., accepted (2005).
#
# Elements References
# -------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Diffuse s exponent - S. Mielke
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6796 (1992).
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
#
basis "Sc_aug-cc-pwCV5Z-DK" SPHERICAL
Sc S
1.19495E+08 5.919535E-06 -3.393072E-06 6.682412E-07 -1.614274E-07 2.812987E-07 -4.312322E-07 -4.876401E-07 7.519349E-07
2.14992E+07 1.431359E-05 -8.205121E-06 1.616043E-06 -3.903897E-07 6.804514E-07 -1.043095E-06 -1.177921E-06 1.820755E-06
4.80703E+06 4.104556E-05 -2.353144E-05 4.635062E-06 -1.119695E-06 1.950692E-06 -2.990538E-06 -3.38614E-06 5.209344E-06
1.28440E+06 9.797419E-05 -5.618118E-05 1.106844E-05 -2.673836E-06 4.662709E-06 -7.147204E-06 -8.050139E-06 1.250064E-05
396595.0000000 0.0002223775 -0.0001275595 2.513795E-05 -6.072575E-06 1.056941E-05 -1.620618E-05 -1.844652E-05 2.812046E-05
137575.0000000 0.0004796213 -0.0002752891 5.42814E-05 -1.311331E-05 2.290727E-05 -3.510428E-05 -3.916005E-05 6.183087E-05
52366.8000000 0.001020521 -0.0005862466 0.0001156787 -2.794401E-05 4.849852E-05 -7.439904E-05 -8.601642E-05 0.0001276431
21454.9000000 0.002175114 -0.001251553 0.0002473236 -5.975343E-05 0.0001048147 -0.0001605264 -0.0001749806 0.0002872
9316.0600000 0.004713698 -0.002718589 0.0005382997 -0.0001300308 0.000224504 -0.00034471 -0.0004098121 0.0005798599
4235.4000000 0.01036927 -0.006008769 0.001194793 -0.0002887116 0.0005093451 -0.0007794742 -0.000822644 0.001423352
1997.4400000 0.02281143 -0.01332407 0.002667407 -0.0006443642 0.001106294 -0.001700679 -0.002082943 0.002800518
970.4300000 0.04868009 -0.02890036 0.005866852 -0.001418217 0.002516249 -0.003848994 -0.003935527 0.007178441
483.2710000 0.09694442 -0.05930942 0.01233989 -0.002982216 0.005091015 -0.007841304 -0.009907611 0.01264813
245.8060000 0.1706005 -0.1107930 0.02414443 -0.005843726 0.01045914 -0.01600342 -0.01561908 0.03086293
127.3600000 0.2430080 -0.1770984 0.04178974 -0.01011922 0.0170637 -0.02642693 -0.03578066 0.04074745
67.0788000 0.2384914 -0.2162084 0.05780505 -0.01406049 0.02597877 -0.0397741 -0.0322496 0.08547422
35.8371000 0.1288846 -0.1469435 0.04408753 -0.01073321 0.01587703 -0.02549301 -0.05745036 0.01756683
19.3713000 0.05207441 0.0639645 -0.03163457 0.007697945 -0.007290353 0.0129649 0.06918013 0.03153591
10.5571000 0.08763543 0.3580420 -0.1852648 0.04671812 -0.09570927 0.1497257 0.06434433 -0.4357717
5.7724900 0.1099903 0.4634064 -0.3507145 0.09236543 -0.1484969 0.2670537 0.5933674 -0.5492452
3.1454000 0.05080978 0.2146780 -0.2250703 0.0606934 -0.1520052 0.2379641 -0.1545044 -0.4585412
1.6924900 0.006520852 0.02748374 0.2361473 -0.07517223 0.2384846 -0.5490284 -0.3050918 4.1915080
0.8886490 0.0003956125 0.0005229658 0.5771120 -0.1934620 0.3501435 -1.0568440 -2.9817180 -2.5292380
0.4710930 -6.181459E-05 -0.0009373147 0.3995942 -0.2389696 0.7548168 -0.1164882 4.9770390 -5.4200720
0.2492860 1.254106E-05 -0.0001398211 0.08198503 -0.1062082 -0.8094605 2.7444610 -1.0825320 9.3856740
0.0999880 -4.361028E-06 -1.123025E-05 0.003786216 0.3515695 -1.4805040 -1.4562880 -4.2115770 -8.5529250
0.0463690 1.0567E-05 3.671184E-05 0.00181512 0.6241271 0.7689142 -1.5228980 5.6433950 6.2316380
Sc S
0.0216060 1.0000000
Sc S
4.3955000 1.0000000
Sc S
1.1564000 1.0000000
Sc S
0.0100700 1.0000000
Sc P
55070.5000000 0.0000140 -0.0000050 -0.0000010 0.0000010 0.0000030 -0.0000030 -0.0000050
13741.7000000 0.0000480 -0.0000160 -0.0000040 0.0000050 0.0000090 -0.0000120 -0.0000160
4365.4000000 0.0002020 -0.0000660 -0.0000160 0.0000200 0.0000410 -0.0000410 -0.0000700
1642.2600000 0.0007550 -0.0002480 -0.0000600 0.0000740 0.0001420 -0.0002080 -0.0002610
694.0660000 0.0026780 -0.0008820 -0.0002160 0.0002620 0.0005460 -0.0005200 -0.0009290
317.7420000 0.0085560 -0.0028300 -0.0006880 0.0008430 0.0016140 -0.0024110 -0.0029870
153.8990000 0.0245140 -0.0081890 -0.0020050 0.0024310 0.0050860 -0.0047120 -0.0086890
77.7665000 0.0617000 -0.0209720 -0.0051070 0.0062550 0.0118990 -0.0181750 -0.0225240
40.6736000 0.1309760 -0.0457600 -0.0112560 0.0136160 0.0287890 -0.0243790 -0.0494670
21.9061000 0.2216990 -0.0797890 -0.0194870 0.0239330 0.0441380 -0.0766640 -0.0860160
12.0795000 0.2929820 -0.1104030 -0.0275520 0.0330500 0.0761020 -0.0436370 -0.1162080
6.7534900 0.2755820 -0.1073290 -0.0261990 0.0328270 0.0560570 -0.1925250 -0.1761440
3.7632100 0.1467940 0.0005330 0.0018280 -0.0025620 0.0243250 0.1326390 0.0102780
2.0497300 0.0316730 0.2185950 0.0650400 -0.0748050 -0.2171150 0.1135500 1.2619260
1.0864500 0.0001230 0.3923630 0.1153720 -0.1376450 -0.3703350 1.3669040 0.2599850
0.5640870 -0.0016080 0.3629300 0.1375210 -0.1704280 -0.4435200 -1.5617250 -3.7739520
0.2810200 -0.0008200 0.1490230 -0.0077520 -0.0478640 1.2379380 -0.8936100 4.5043640
0.1214320 -0.0000640 0.0150900 -0.3617510 0.5835210 0.4129960 2.2910790 -2.6297080
0.0533450 -0.0000110 0.0005720 -0.5419820 0.5151680 -0.9400080 -1.2338460 0.5247230
Sc P
0.0231430 1.0000000
Sc P
5.1300000 1.0000000
Sc P
1.2315000 1.0000000
Sc P
0.0100400 1.0000000
Sc D
206.8490000 0.0002450 -0.0002520 -0.0003270 -0.0004720 -0.0005390
60.9977000 0.0021780 -0.0022360 -0.0028490 -0.0038040 -0.0068390
23.3085000 0.0108150 -0.0111280 -0.0145650 -0.0209510 -0.0259800
9.9288100 0.0355520 -0.0368300 -0.0472320 -0.0644210 -0.1209740
4.4867000 0.0918530 -0.0965200 -0.1264930 -0.1927550 -0.2394840
2.1263200 0.1773870 -0.1818110 -0.2349220 -0.3074170 -0.6282700
1.0200800 0.2535140 -0.2453530 -0.2844630 -0.2835280 0.9521130
0.4853730 0.2911880 -0.2113190 0.0738220 1.0750720 0.6713530
0.2271980 0.2739590 0.0933260 0.7433150 0.0383790 -2.1441440
0.1042040 0.1939380 0.4634600 0.1237380 -1.2564750 1.9275440
0.0468350 0.0750160 0.3871780 -0.6748410 0.7662620 -0.6275630
Sc D
0.0202590 1.0000000
Sc D
2.6491000 1.0000000
Sc D
1.4102000 1.0000000
Sc D
0.0087600 1.0000000
Sc F
3.5989000 1.0000000
Sc F
1.5145000 1.0000000
Sc F
0.6373000 1.0000000
Sc F
0.2682000 1.0000000
Sc F
0.0809000 1.0000000
Sc F
0.0244000 1.0000000
Sc G
3.1618000 1.0000000
Sc G
1.3736000 1.0000000
Sc G
0.5968000 1.0000000
Sc G
0.1711000 1.0000000
Sc G
0.0490500 1.0000000
Sc H
2.9441000 1.0000000
Sc H
1.1635000 1.0000000
Sc H
0.3290000 1.0000000
Sc H
0.0930300 1.0000000
Sc I
3.1150000 1.0000000
Sc I
1.1682000 1.0000000
Sc I
0.4381000 1.0000000
end
basis "Ti_aug-cc-pwCV5Z-DK" SPHERICAL
Ti S
1.22647E+08 6.653555E-06 -3.777645E-06 7.674459E-07 -1.819398E-07 3.399465E-07 -5.165097E-07 -6.130654E-07 -8.549962E-07
2.19562E+07 1.613946E-05 -9.164102E-06 1.861863E-06 -4.41398E-07 8.247278E-07 -1.252882E-06 -1.486934E-06 -2.079199E-06
4.90233E+06 4.614898E-05 -2.620684E-05 5.324913E-06 -1.262383E-06 2.358728E-06 -3.58436E-06 -4.254847E-06 -5.919144E-06
1.31060E+06 0.0001098321 -6.238605E-05 1.2679E-05 -3.005895E-06 5.616301E-06 -8.529531E-06 -1.0121E-05 -1.422274E-05
405228.0000000 0.0002484956 -0.0001412011 2.870495E-05 -6.805029E-06 1.271542E-05 -1.933437E-05 -2.296105E-05 -3.162293E-05
140757.0000000 0.0005342847 -0.0003037954 6.179898E-05 -1.465182E-05 2.737492E-05 -4.152977E-05 -4.924078E-05 -7.045952E-05
53625.1000000 0.001133562 -0.0006451652 0.0001313324 -3.113348E-05 5.817942E-05 -8.86271E-05 -0.0001053951 -0.0001407958
21976.2000000 0.0024093 -0.001373651 0.000280105 -6.641746E-05 0.0001240819 -0.0001877584 -0.0002221924 -0.0003314919
9539.6000000 0.005206248 -0.002976146 0.0006080523 -0.0001441365 0.0002693998 -0.0004117762 -0.0004909744 -0.0006194799
4334.3700000 0.01141582 -0.006559216 0.001346488 -0.000319341 0.000596555 -0.0008995392 -0.001061652 -0.001674815
2042.8900000 0.02500563 -0.01449461 0.002996038 -0.0007102401 0.001327899 -0.00203764 -0.002437073 -0.002880831
992.3080000 0.05299834 -0.03126791 0.006562148 -0.001557001 0.00290901 -0.004372593 -0.005148493 -0.008576546
494.4460000 0.1043003 -0.06359677 0.01369205 -0.003247483 0.006076074 -0.009371418 -0.01125485 -0.01234665
251.9070000 0.1799215 -0.1170675 0.02648196 -0.006292418 0.01176603 -0.01761793 -0.02070111 -0.03746245
130.9050000 0.2478886 -0.1828196 0.0448890 -0.01067067 0.02001317 -0.03127669 -0.03801176 -0.03433454
69.2368000 0.2308955 -0.2142700 0.05976643 -0.01428281 0.02677974 -0.0394600 -0.0460026 -0.1097497
37.1847000 0.1171295 -0.1312221 0.04031555 -0.009632094 0.01826065 -0.03164837 -0.04154012 0.03447519
20.2157000 0.05130277 0.09218944 -0.0441235 0.0105720 -0.02007811 0.03808886 0.0487637 -0.1133770
11.0765000 0.09090767 0.3859538 -0.2114728 0.05267722 -0.1014260 0.1502097 0.1925955 0.6927722
6.0786700 0.1038986 0.4515632 -0.3640708 0.09469896 -0.1911626 0.3568484 0.5435896 0.3005719
3.3127700 0.04277212 0.1862977 -0.1847230 0.04838713 -0.09195848 0.09579577 -0.05407633 0.4990677
1.7725000 0.004698514 0.02023129 0.3081164 -0.09536682 0.2382647 -0.5931501 -1.3033880 -5.4080910
0.9173780 0.0002635682 -6.633534E-05 0.6066013 -0.2116255 0.5877260 -1.4029870 -1.3684980 7.0117810
0.4692830 -6.454181E-05 -0.0008927498 0.3468082 -0.2381936 0.3656232 1.2948550 4.8530280 -1.6041680
0.2192670 1.082874E-05 -6.197787E-05 0.04058903 -0.05246589 -0.9952926 2.1050350 -3.2762980 -5.4763320
0.1058110 8.421612E-08 1.790704E-05 -0.000391043 0.3869866 -1.0629930 -2.3454890 -1.5668410 8.3958070
0.0484430 1.563308E-05 5.846808E-05 0.002501968 0.6037621 0.7767954 -0.6659030 4.2040350 -6.4227320
Ti S
0.0225350 1.0000000
Ti S
4.2553000 1.0000000
Ti S
1.2538000 1.0000000
Ti S
0.0104800 1.0000000
Ti P
59284.9000000 0.0000160 -0.0000050 0.0000010 0.0000020 0.0000030 0.0000040 -0.0000060
14323.6000000 0.0000550 -0.0000180 0.0000040 0.0000060 0.0000110 0.0000150 -0.0000180
4537.2200000 0.0002280 -0.0000760 0.0000180 0.0000230 0.0000460 0.0000510 -0.0000810
1726.5400000 0.0008230 -0.0002760 0.0000660 0.0000830 0.0001590 0.0002320 -0.0002690
741.0750000 0.0028250 -0.0009510 0.0002290 0.0002880 0.0005830 0.0006090 -0.0010210
343.8070000 0.0088340 -0.0029880 0.0007140 0.0008990 0.0017100 0.0025490 -0.0028930
167.8840000 0.0251330 -0.0085890 0.0020690 0.0026000 0.0052750 0.0054260 -0.0093000
85.0394000 0.0634540 -0.0220780 0.0052890 0.0066510 0.0126190 0.0189510 -0.0215640
44.3829000 0.1354900 -0.0485130 0.0117380 0.0147430 0.0300870 0.0294070 -0.0538970
23.7928000 0.2297170 -0.0848740 0.0203950 0.0256560 0.0478170 0.0786330 -0.0809110
13.0536000 0.3000430 -0.1165050 0.0286140 0.0359060 0.0780840 0.0601470 -0.1385590
7.2687200 0.2708810 -0.1060460 0.0253940 0.0320880 0.0572690 0.1842020 -0.1746190
4.0380500 0.1339910 0.0208230 -0.0070940 -0.0081700 0.0042350 -0.1207450 0.0897820
2.1929400 0.0256630 0.2474250 -0.0720970 -0.0887810 -0.2405920 -0.3032660 1.4800170
1.1616200 -0.0004750 0.4015100 -0.1181340 -0.1438960 -0.3988240 -1.2402470 -0.5900780
0.6032500 -0.0015650 0.3401570 -0.1292760 -0.1737260 -0.3071790 1.9464230 -2.8885950
0.3001740 -0.0006970 0.1258060 0.0315740 0.0151180 1.2623310 0.3010090 4.2554030
0.1301310 -0.0000450 0.0112720 0.3785710 0.6060130 0.2556860 -1.9812890 -2.8758510
0.0572230 -0.0000100 0.0006720 0.5269710 0.4639250 -0.8992420 1.1972360 0.8101380
Ti P
0.0249100 1.0000000
Ti P
5.7813000 1.0000000
Ti P
1.6500000 1.0000000
Ti P
0.0108400 1.0000000
Ti D
261.2460000 0.0002210 -0.0002250 -0.0003590 0.0004330 0.0005540
77.4454000 0.0019730 -0.0020120 -0.0031940 0.0036220 0.0061940
29.6879000 0.0101400 -0.0103650 -0.0167290 0.0201220 0.0274000
12.7642000 0.0343140 -0.0353510 -0.0574460 0.0664280 0.1196640
5.8299200 0.0898200 -0.0943990 -0.1579450 0.2041410 0.2918240
2.7978300 0.1779610 -0.1831950 -0.2878870 0.3220550 0.5157480
1.3638300 0.2593050 -0.2438690 -0.2743220 0.1271500 -0.9398630
0.6600370 0.2967420 -0.1915460 0.1968330 -0.9939100 -0.5732200
0.3136990 0.2697420 0.1086070 0.6962870 0.0726930 1.9949630
0.1449780 0.1799180 0.4574300 0.0262030 1.1603820 -1.6489450
0.0647720 0.0669950 0.3913590 -0.6014690 -0.6995170 0.2848740
Ti D
0.0273760 1.0000000
Ti D
3.4534000 1.0000000
Ti D
1.9445000 1.0000000
Ti D
0.0115700 1.0000000
Ti F
5.0709000 1.0000000
Ti F
2.1837000 1.0000000
Ti F
0.9404000 1.0000000
Ti F
0.4049000 1.0000000
Ti F
0.1277000 1.0000000
Ti F
0.0402700 1.0000000
Ti G
4.0100000 1.0000000
Ti G
1.8192000 1.0000000
Ti G
0.8254000 1.0000000
Ti G
0.2544000 1.0000000
Ti G
0.0784100 1.0000000
Ti H
3.6168000 1.0000000
Ti H
1.5432000 1.0000000
Ti H
0.5044000 1.0000000
Ti H
0.1648600 1.0000000
Ti I
3.1547000 1.0000000
Ti I
0.9864000 1.0000000
Ti I
0.3084200 1.0000000
end
basis "V_aug-cc-pwCV5Z-DK" SPHERICAL
V S
1.28349E+08 7.356705E-06 -4.077497E-06 8.603915E-07 -2.00208E-07 -3.901614E-07 -5.943749E-07 -7.289808E-07 -9.534105E-07
2.29044E+07 1.786824E-05 -9.904408E-06 2.090087E-06 -4.863529E-07 -9.475826E-07 -1.443354E-06 -1.771972E-06 -2.320734E-06
5.10777E+06 5.098889E-05 -2.826701E-05 5.965628E-06 -1.388165E-06 -2.70579E-06 -4.122573E-06 -5.05166E-06 -6.598483E-06
1.36528E+06 0.000121072 -6.713697E-05 1.417245E-05 -3.297899E-06 -6.422846E-06 -9.780822E-06 -1.202932E-05 -1.579531E-05
422228.0000000 0.0002732114 -0.0001515645 3.200385E-05 -7.447067E-06 -1.452788E-05 -2.214671E-05 -2.704018E-05 -3.513656E-05
146685.0000000 0.0005857547 -0.00032518 6.871208E-05 -1.59897E-05 -3.109393E-05 -4.730618E-05 -5.856786E-05 -7.763263E-05
55872.3000000 0.001239105 -0.0006886285 0.0001456091 -3.388204E-05 -6.626421E-05 -0.0001011766 -0.0001222068 -0.0001562748
22881.3000000 0.002625599 -0.00146189 0.0003096893 -7.20715E-05 -0.0001396479 -0.000211986 -0.0002665839 -0.0003611841
9920.4500000 0.00565687 -0.00315893 0.0006704643 -0.0001560162 -0.0003065372 -0.0004694133 -0.0005559679 -0.0006895381
4499.9200000 0.01237143 -0.006946262 0.001481838 -0.0003449014 -0.000664949 -0.001006324 -0.001293282 -0.001804534
2116.7500000 0.02703115 -0.01532505 0.003291939 -0.0007661694 -0.00151327 -0.00232522 -0.002695009 -0.003226883
1026.0600000 0.05709522 -0.03299103 0.007201054 -0.00167669 -0.003216756 -0.004855172 -0.006381528 -0.009168809
510.2570000 0.1115932 -0.06684496 0.01497543 -0.003487904 -0.006933933 -0.01070394 -0.01210982 -0.01391968
259.5320000 0.1898393 -0.1220202 0.0287821 -0.006711267 -0.01278132 -0.01923086 -0.02625689 -0.03951576
134.7090000 0.2543687 -0.1873822 0.04804314 -0.0112217 -0.02268481 -0.03545813 -0.03787767 -0.03886446
71.2104000 0.2252741 -0.2113255 0.06159329 -0.01444379 -0.02661842 -0.03942564 -0.06283789 -0.1101614
38.2496000 0.1067044 -0.1130379 0.03536191 -0.00833094 -0.02007282 -0.03445506 -0.01409767 0.03633212
20.8102000 0.0511901 0.1277586 -0.06073828 0.0144271 0.03592281 0.06260601 0.01527717 -0.08353228
11.4158000 0.09230865 0.4186041 -0.2436103 0.05982672 0.1069343 0.1646280 0.3657945 0.7752076
6.2730200 0.09330965 0.4309142 -0.3702706 0.09540397 0.2278498 0.4190186 0.4139635 0.3636147
3.4217700 0.03315559 0.1532117 -0.1271151 0.03117879 0.01379761 -0.05135443 0.003465761 -0.2488450
1.8304400 0.003087216 0.0139112 0.3751019 -0.1132242 -0.2372538 -0.6890882 -2.1710400 -4.9880880
0.9452350 0.0001488484 -0.0005845882 0.6053597 -0.2210081 -0.7484825 -1.4265880 0.5191237 8.8278190
0.4759280 -5.731104E-05 -0.0007972901 0.2921984 -0.2196576 0.02202189 2.1578180 3.3917220 -5.6118930
0.1863810 5.722118E-06 -5.538211E-05 0.02433509 0.0003626926 1.2833500 1.5272650 -4.9828040 -1.7489600
0.1067680 7.095741E-06 6.572664E-05 -0.004127538 0.4068028 0.4625684 -2.8478340 1.6527780 6.6204950
0.0499790 1.841164E-05 7.19369E-05 0.003018388 0.5697882 -0.7206233 -0.04977937 2.6936830 -6.0660540
V S
0.0235010 1.0000000
V S
4.6742000 1.0000000
V S
1.4892000 1.0000000
V S
0.0110500 1.0000000
V P
67602.1000000 0.0000170 -0.0000060 0.0000010 0.0000020 0.0000040 -0.0000040 -0.0000060
16330.1000000 0.0000560 -0.0000190 0.0000050 0.0000060 0.0000110 -0.0000160 -0.0000190
5149.5900000 0.0002280 -0.0000780 0.0000190 0.0000240 0.0000490 -0.0000560 -0.0000870
1950.0300000 0.0008130 -0.0002780 0.0000670 0.0000840 0.0001630 -0.0002410 -0.0002700
834.4630000 0.0027730 -0.0009500 0.0002300 0.0002890 0.0006020 -0.0006620 -0.0010940
386.9900000 0.0086180 -0.0029650 0.0007130 0.0008970 0.0017350 -0.0026190 -0.0028450
189.3720000 0.0243890 -0.0084780 0.0020570 0.0025820 0.0053940 -0.0058290 -0.0098880
96.2845000 0.0613800 -0.0217270 0.0052380 0.0065830 0.0126850 -0.0193560 -0.0208950
50.4640000 0.1315120 -0.0479100 0.0116840 0.0146450 0.0308350 -0.0319690 -0.0577290
27.1483000 0.2254540 -0.0848350 0.0205230 0.0257980 0.0487250 -0.0805560 -0.0780440
14.9256000 0.2991520 -0.1182250 0.0292840 0.0366620 0.0823030 -0.0704160 -0.1627120
8.3161700 0.2750970 -0.1095570 0.0263730 0.0334130 0.0594740 -0.1831570 -0.1599950
4.6208600 0.1389430 0.0179470 -0.0065840 -0.0073480 0.0086460 0.1115480 0.0926730
2.5113800 0.0274120 0.2471120 -0.0738030 -0.0897590 -0.2621160 0.3981650 1.5778810
1.3309100 -0.0003570 0.4021140 -0.1194390 -0.1469230 -0.3935920 1.0931130 -0.8678530
0.6904150 -0.0016060 0.3402800 -0.1240420 -0.1705400 -0.2871610 -1.8838240 -2.5562590
0.3432070 -0.0007230 0.1277560 0.0379050 0.0258650 1.2506070 -0.2273100 4.0136040
0.1459030 -0.0000470 0.0116850 0.3730470 0.6050070 0.2254460 1.8732010 -2.7955480
0.0629230 -0.0000080 0.0003950 0.5239770 0.4600060 -0.8781090 -1.1618350 0.8804900
V P
0.0268830 1.0000000
V P
6.7472000 1.0000000
V P
1.9539000 1.0000000
V P
0.0114900 1.0000000
V D
315.8080000 0.0002050 -0.0002170 -0.0003380 -0.0004460 0.0005350
93.6334000 0.0018340 -0.0019460 -0.0030140 -0.0038100 0.0056360
36.0393000 0.0095670 -0.0101870 -0.0159950 -0.0212090 0.0266230
15.6258000 0.0329840 -0.0353910 -0.0560850 -0.0727570 0.1140920
7.2005900 0.0872900 -0.0959860 -0.1575950 -0.2287970 0.3131230
3.4805900 0.1761900 -0.1908580 -0.2972960 -0.3698700 0.4547320
1.7098600 0.2606360 -0.2515260 -0.2699670 -0.0120350 -0.9829330
0.8329620 0.2990220 -0.1781850 0.2244730 0.9990860 -0.3904280
0.3976410 0.2693220 0.1286570 0.6824160 -0.2211580 1.8432160
0.1841450 0.1762820 0.4500970 0.0013190 -1.0290000 -1.5757380
0.0821190 0.0656500 0.3818610 -0.5971310 0.6624090 0.2036060
V D
0.0344420 1.0000000
V D
4.2941000 1.0000000
V D
2.5036000 1.0000000
V D
0.0144500 1.0000000
V F
6.6514000 1.0000000
V F
2.8885000 1.0000000
V F
1.2544000 1.0000000
V F
0.5447000 1.0000000
V F
0.1769000 1.0000000
V F
0.0574500 1.0000000
V G
4.8058000 1.0000000
V G
2.2562000 1.0000000
V G
1.0592000 1.0000000
V G
0.3521000 1.0000000
V G
0.1170500 1.0000000
V H
4.3898000 1.0000000
V H
1.9449000 1.0000000
V H
0.6908000 1.0000000
V H
0.2453600 1.0000000
V I
4.1690000 1.0000000
V I
1.5368000 1.0000000
V I
0.5665000 1.0000000
end
basis "Cr_aug-cc-pwCV5Z-DK" SPHERICAL
Cr S
1.35540E+08 7.988356E-06 -4.423503E-06 9.507938E-07 -2.169298E-07 -4.324902E-07 -6.655637E-07 8.351431E-07 -1.037822E-06
2.42404E+07 1.931266E-05 -1.069522E-05 2.29903E-06 -5.245406E-07 -1.04551E-06 -1.608754E-06 2.021012E-06 -2.51344E-06
5.41227E+06 5.501981E-05 -3.047394E-05 6.55129E-06 -1.494719E-06 -2.980671E-06 -4.587504E-06 5.750406E-06 -7.141104E-06
1.44792E+06 0.0001302212 -7.21459E-05 1.551391E-05 -3.539655E-06 -7.052143E-06 -1.08491E-05 1.365756E-05 -1.700894E-05
448199.0000000 0.0002927924 -0.0001622872 3.490796E-05 -7.964466E-06 -1.58966E-05 -2.447725E-05 3.055438E-05 -3.783814E-05
155899.0000000 0.00062447 -0.0003463873 7.456195E-05 -1.701262E-05 -3.383913E-05 -5.20181E-05 6.599075E-05 -8.261133E-05
59479.6000000 0.001312315 -0.0007287714 0.0001569865 -3.581758E-05 -7.168719E-05 -0.0001105326 0.0001362312 -0.0001672367
24408.1000000 0.002757895 -0.001534531 0.0003311904 -7.557175E-05 -0.000149717 -0.0002297131 0.0002968797 -0.0003762776
10607.0000000 0.005886864 -0.003285742 0.0007105562 -0.0001621265 -0.0003261726 -0.000504199 0.0006067803 -0.0007322734
4823.0800000 0.01275334 -0.007158385 0.001556112 -0.0003551212 -0.0006995308 -0.001070484 0.001420496 -0.001831629
2274.0800000 0.02764037 -0.01567068 0.003430565 -0.0007829176 -0.00158454 -0.00245684 0.002878306 -0.003406227
1104.5400000 0.0580299 -0.03354476 0.007463144 -0.001703819 -0.003337475 -0.005096075 0.006948735 -0.009120497
550.0990000 0.1129400 -0.0677352 0.01547014 -0.003533391 -0.007202878 -0.01121471 0.01275716 -0.01478319
280.0100000 0.1914790 -0.1233915 0.02968119 -0.006786357 -0.01318455 -0.02008902 0.02863296 -0.03866482
145.3300000 0.2553998 -0.1891323 0.04946573 -0.01133321 -0.02352663 -0.03704662 0.03931614 -0.04311799
76.7551000 0.2241805 -0.2118809 0.06298093 -0.01448465 -0.02711642 -0.04084003 0.06960472 -0.1032378
41.1594000 0.1046212 -0.1088253 0.03446065 -0.007973652 -0.0202532 -0.03465912 0.007792521 0.02075082
22.3445000 0.05226127 0.1418616 -0.06854433 0.0160128 0.04086224 0.07017551 -0.01205026 -0.03914516
12.2293000 0.0943261 0.4340020 -0.2618341 0.06326731 0.1151279 0.1839111 -0.4427734 0.7650270
6.7077700 0.08989426 0.4205940 -0.3734862 0.09472229 0.2357592 0.4352639 -0.3877571 0.4583898
3.6569400 0.02958319 0.1383169 -0.09374652 0.02146664 -0.01495497 -0.1145446 0.1015322 -0.8162241
1.9597800 0.00260282 0.01178943 0.4031850 -0.1199792 -0.2568686 -0.7658490 2.4134830 -4.2566620
1.0175800 0.0001529062 -0.0005634646 0.5928442 -0.2179553 -0.7608963 -1.3228080 -1.3135760 8.7954540
0.5129130 -3.148845E-05 -0.0006341974 0.2710006 -0.2049556 0.1231665 2.3125880 -2.6704710 -6.3674240
0.1947980 3.298129E-06 -6.242247E-05 0.02094043 0.02536035 1.3336790 1.1444920 5.1440310 -0.07718246
0.1109690 1.448278E-05 0.0001024304 -0.003769577 0.4083642 0.3116838 -2.7281420 -2.5322670 4.9948380
0.0521230 2.195862E-05 8.812774E-05 0.003102853 0.5538116 -0.7120654 0.1723585 -2.0012780 -5.5369870
Cr S
0.0244890 1.0000000
Cr S
5.2776000 1.0000000
Cr S
1.7542000 1.0000000
Cr S
0.0115100 1.0000000
Cr P
72029.6000000 0.0000180 -0.0000060 0.0000020 0.0000020 0.0000040 0.0000050 -0.0000070
17890.9000000 0.0000580 -0.0000200 0.0000050 0.0000060 0.0000120 0.0000170 -0.0000210
5678.2800000 0.0002350 -0.0000810 0.0000190 0.0000250 0.0000530 0.0000630 -0.0000960
2138.7500000 0.0008390 -0.0002910 0.0000680 0.0000880 0.0001780 0.0002590 -0.0002840
905.8550000 0.0028990 -0.0010080 0.0002390 0.0003080 0.0006580 0.0007560 -0.0012270
415.6450000 0.0091160 -0.0031870 0.0007500 0.0009680 0.0019430 0.0028670 -0.0030680
201.6950000 0.0259650 -0.0091780 0.0021780 0.0028070 0.0060100 0.0068170 -0.0113470
102.0400000 0.0652290 -0.0235020 0.0055440 0.0071480 0.0142900 0.0213860 -0.0225260
53.3955000 0.1381920 -0.0513060 0.0122430 0.0157580 0.0340490 0.0371400 -0.0663840
28.7570000 0.2329390 -0.0894510 0.0211740 0.0273110 0.0535590 0.0867790 -0.0792560
15.8536000 0.3018830 -0.1220480 0.0296210 0.0381310 0.0880820 0.0821420 -0.1962790
8.8638500 0.2665600 -0.1053490 0.0246650 0.0321240 0.0596580 0.1832060 -0.1328260
4.9433400 0.1274760 0.0349420 -0.0108710 -0.0130760 -0.0075160 -0.1563700 0.2007610
2.6973200 0.0235560 0.2633420 -0.0772030 -0.0972130 -0.3010680 -0.5064860 1.6694880
1.4364300 -0.0004170 0.4014720 -0.1173230 -0.1500190 -0.4037260 -0.8977050 -1.5147710
0.7485180 -0.0014190 0.3252750 -0.1154640 -0.1633260 -0.1805400 1.9776090 -1.7673040
0.3733100 -0.0006110 0.1179790 0.0466460 0.0542490 1.2490040 -0.0784390 3.6122160
0.1577460 -0.0000370 0.0104140 0.3726460 0.6112600 0.1136350 -1.6907600 -2.7767190
0.0674450 -0.0000060 0.0003090 0.5199920 0.4390970 -0.8277730 1.1510650 1.0038450
Cr P
0.0285490 1.0000000
Cr P
7.7063000 1.0000000
Cr P
2.2690000 1.0000000
Cr P
0.0120800 1.0000000
Cr D
408.6230000 0.0001600 -0.0001810 -0.0002610 -0.0003830 0.0004370
120.7610000 0.0014480 -0.0016430 -0.0023550 -0.0032790 0.0045890
46.4460000 0.0078230 -0.0089270 -0.0129600 -0.0190900 0.0227170
20.2390000 0.0281850 -0.0323460 -0.0472650 -0.0677960 0.0996160
9.3638100 0.0772900 -0.0912500 -0.1386330 -0.2245640 0.3058450
4.5309400 0.1641140 -0.1928490 -0.2864130 -0.4060110 0.4774610
2.2314000 0.2548640 -0.2645410 -0.2875130 -0.0277500 -0.9325180
1.0877600 0.3022260 -0.1867400 0.1816790 0.9973750 -0.4753000
0.5173840 0.2792280 0.1269280 0.6898620 -0.1697640 1.8742470
0.2371640 0.1870480 0.4503720 0.0343680 -1.0397890 -1.5688730
0.1033080 0.0708990 0.3818950 -0.6335340 0.6710790 0.2238730
Cr D
0.0414480 1.0000000
Cr D
5.1967000 1.0000000
Cr D
3.1194000 1.0000000
Cr D
0.0166300 1.0000000
Cr F
8.1276000 1.0000000
Cr F
3.5260000 1.0000000
Cr F
1.5297000 1.0000000
Cr F
0.6636000 1.0000000
Cr F
0.2158000 1.0000000
Cr F
0.0701800 1.0000000
Cr G
5.5422000 1.0000000
Cr G
2.6311000 1.0000000
Cr G
1.2491000 1.0000000
Cr G
0.4265000 1.0000000
Cr G
0.1456300 1.0000000
Cr H
5.1778000 1.0000000
Cr H
2.3419000 1.0000000
Cr H
0.8661000 1.0000000
Cr H
0.3203100 1.0000000
Cr I
5.1719000 1.0000000
Cr I
2.0805000 1.0000000
Cr I
0.8369200 1.0000000
end
basis "Mn_aug-cc-pwCV5Z-DK" SPHERICAL
Mn S
1.37766E+08 9.175881E-06 -4.381338E-06 1.068287E-06 -2.38094E-07 -4.84787E-07 -7.512011E-07 9.501859E-07 -1.128118E-06
2.45640E+07 2.220837E-05 -1.060525E-05 2.586031E-06 -5.763617E-07 -1.173096E-06 -1.817618E-06 2.302638E-06 -2.733535E-06
5.47999E+06 6.312902E-05 -3.015144E-05 7.352933E-06 -1.638783E-06 -3.337866E-06 -5.172616E-06 6.534031E-06 -7.758502E-06
1.46664E+06 0.000149043 -7.120841E-05 1.736941E-05 -3.871248E-06 -7.874209E-06 -1.21987E-05 1.549527E-05 -1.839184E-05
454421.0000000 0.000334252 -0.0001597824 3.898542E-05 -8.688905E-06 -1.77214E-05 -2.747141E-05 3.451419E-05 -4.099951E-05
158216.0000000 0.0007110598 -0.000340203 8.306111E-05 -1.851283E-05 -3.756312E-05 -5.816137E-05 7.462236E-05 -8.851677E-05
60404.3000000 0.001490706 -0.0007142262 0.0001744949 -3.889181E-05 -7.964774E-05 -0.0001235878 0.0001527131 -0.0001816369
24793.6000000 0.003125433 -0.001500807 0.0003673057 -8.18682E-05 -0.000165119 -0.0002553343 0.0003356054 -0.0003975353
10772.3000000 0.00665555 -0.003208026 0.0007865417 -0.0001753253 -0.0003618268 -0.0005624479 0.0006735275 -0.0008030675
4895.5400000 0.01438106 -0.006976942 0.001718715 -0.000383106 -0.0007660144 -0.001182468 0.001608663 -0.001902448
2306.5600000 0.03106181 -0.01525116 0.00378089 -0.0008430459 -0.00175539 -0.002734688 0.003158595 -0.003779167
1119.5600000 0.06485971 -0.0325723 0.008193983 -0.001827049 -0.003620866 -0.005582357 0.007873457 -0.009307704
557.3810000 0.1250063 -0.06555716 0.01688439 -0.003768381 -0.007932822 -0.01239937 0.01373173 -0.0165406
283.7780000 0.2083100 -0.1186999 0.03203007 -0.0071523 -0.01397326 -0.0215283 0.03227593 -0.03821704
147.4360000 0.2695263 -0.1799524 0.05227776 -0.01170913 -0.02536594 -0.04003117 0.03976109 -0.04887395
78.0227000 0.2254809 -0.1951121 0.06329496 -0.01421051 -0.02583964 -0.03951846 0.07706429 -0.09128293
41.9679000 0.09819842 -0.08217273 0.02730142 -0.006206358 -0.01989071 -0.03357302 -0.01214183 0.008491437
22.8778000 0.04363582 0.1808616 -0.08717741 0.02000513 0.05587662 0.09316877 -0.005722879 0.02611301
12.5845000 0.0696258 0.4586460 -0.2875772 0.06799373 0.1164236 0.1936863 -0.5354706 0.7079390
6.9417000 0.05919984 0.3972272 -0.3628884 0.09008027 0.2517457 0.4576255 -0.2928017 0.6498609
3.8062900 0.01745965 0.1168848 -0.04215027 0.006726841 -0.08002852 -0.2269693 0.09232953 -1.5963690
2.0503100 0.001273075 0.007958495 0.4388709 -0.1266192 -0.2433200 -0.8205798 2.8929030 -3.2731990
1.0683800 -8.199702E-05 -0.002092204 0.5771293 -0.2141210 -0.8158726 -1.1703670 -2.5729720 8.6437670
0.5366060 -8.846319E-05 -0.001135142 0.2387704 -0.1856184 0.3234709 2.4796750 -1.3308900 -7.1910560
0.1832600 -6.838112E-07 -7.879372E-05 0.01570217 0.0909400 1.5214530 0.5071965 5.1351630 2.6285060
0.1052970 9.2988E-06 0.0001025231 -0.004203808 0.4118037 -0.1148130 -2.4559780 -3.8523080 1.9458760
0.0514640 1.077915E-05 5.410158E-05 0.003045068 0.5094118 -0.6387061 0.4637332 -0.9550986 -4.4344500
Mn S
0.0246780 1.0000000
Mn S
5.8340000 1.0000000
Mn S
1.9879000 1.0000000
Mn S
0.0118300 1.0000000
Mn P
79296.8000000 0.0000200 -0.0000070 -0.0000020 0.0000020 0.0000050 0.0000060 0.0000080
19317.1000000 0.0000630 -0.0000220 -0.0000050 0.0000070 0.0000140 0.0000200 0.0000250
6114.1000000 0.0002480 -0.0000860 -0.0000200 0.0000270 0.0000580 0.0000710 0.0001060
2316.2600000 0.0008630 -0.0003000 -0.0000690 0.0000940 0.0001920 0.0002850 0.0003420
989.6900000 0.0029100 -0.0010160 -0.0002350 0.0003190 0.0006960 0.0008150 0.0012720
457.9420000 0.0090030 -0.0031590 -0.0007240 0.0009840 0.0020080 0.0030400 0.0035810
223.6420000 0.0254540 -0.0090310 -0.0020910 0.0028430 0.0062130 0.0071830 0.0114470
113.5940000 0.0639330 -0.0231260 -0.0053130 0.0072090 0.0146760 0.0225240 0.0264520
59.5621000 0.1361980 -0.0507790 -0.0118180 0.0160560 0.0353990 0.0396270 0.0662750
32.1072000 0.2315300 -0.0893990 -0.0205920 0.0279420 0.0558380 0.0922750 0.1011730
17.7103000 0.3023300 -0.1228770 -0.0290740 0.0396110 0.0928570 0.0881760 0.1824440
9.9062100 0.2689820 -0.1065140 -0.0242130 0.0329680 0.0627380 0.1941840 0.2264760
5.5224300 0.1295470 0.0357560 0.0103870 -0.0131210 -0.0076120 -0.1735320 -0.4191550
3.0083200 0.0233200 0.2669420 0.0758020 -0.1026490 -0.3326500 -0.6083310 -1.7434020
1.5987300 -0.0015660 0.4036250 0.1132510 -0.1544890 -0.4106540 -0.7382110 2.2743340
0.8308680 -0.0023560 0.3225890 0.1107600 -0.1600600 -0.1060750 2.0243030 0.6841410
0.4135380 -0.0009350 0.1156130 -0.0458160 0.0784490 1.2223080 -0.3298290 -2.8576890
0.1712140 -0.0000620 0.0099950 -0.3666060 0.6163740 0.0490250 -1.4935320 2.5150700
0.0721220 -0.0000060 0.0001640 -0.5209940 0.4207930 -0.7934070 1.1177440 -1.0349870
Mn P
0.0301100 1.0000000
Mn P
8.8318000 1.0000000
Mn P
2.6917000 1.0000000
Mn P
0.0125700 1.0000000
Mn D
449.7850000 0.0001690 -0.0001730 -0.0002730 -0.0003450 0.0004430
132.7510000 0.0015380 -0.0015710 -0.0024890 -0.0031230 0.0041250
50.9528000 0.0083670 -0.0085770 -0.0137240 -0.0174550 0.0227360
22.1594000 0.0303140 -0.0312520 -0.0506030 -0.0644950 0.0894400
10.2612000 0.0828020 -0.0873880 -0.1473270 -0.2022090 0.3004590
4.9780300 0.1723770 -0.1828420 -0.2974210 -0.4044630 0.4539710
2.4573000 0.2608660 -0.2505620 -0.2738540 -0.0249760 -0.8298630
1.2010100 0.3011350 -0.1725500 0.1901550 0.9272090 -0.5280360
0.5725160 0.2713710 0.1183370 0.6286420 -0.0725570 1.6092210
0.2625960 0.1780740 0.4199520 0.1058660 -0.9877520 -0.9535770
0.1141400 0.0677740 0.4092760 -0.5751650 0.4393010 -0.3842430
Mn D
0.0456420 1.0000000
Mn D
5.9718000 1.0000000
Mn D
3.5428000 1.0000000
Mn D
0.0182500 1.0000000
Mn F
9.4747000 1.0000000
Mn F
4.1404000 1.0000000
Mn F
1.8093000 1.0000000
Mn F
0.7906000 1.0000000
Mn F
0.2614000 1.0000000
Mn F
0.0864300 1.0000000
Mn G
6.4908000 1.0000000
Mn G
3.1225000 1.0000000
Mn G
1.5022000 1.0000000
Mn G
0.5327000 1.0000000
Mn G
0.1889000 1.0000000
Mn H
6.0071000 1.0000000
Mn H
2.7692000 1.0000000
Mn H
1.0636000 1.0000000
Mn H
0.4085100 1.0000000
Mn I
6.0846000 1.0000000
Mn I
2.5736000 1.0000000
Mn I
1.0885500 1.0000000
end
basis "Fe_aug-cc-pwCV5Z-DK" SPHERICAL
Fe S
1.497690E+08 9.531119E-06 -4.913763E-06 1.145921E-06 -2.499184E-07 -5.057064E-07 -8.093468E-07 1.009555E-06 -1.171395E-06
2.672250E+07 2.300510E-05 -1.186149E-05 2.766402E-06 -6.033367E-07 -1.220404E-06 -1.952950E-06 2.438973E-06 -2.828050E-06
5.959000E+06 6.533733E-05 -3.369390E-05 7.859110E-06 -1.714026E-06 -3.469376E-06 -5.553066E-06 6.919803E-06 -8.033704E-06
1.593610E+06 1.539246E-04 -7.940325E-05 1.852562E-05 -4.040379E-06 -8.167834E-06 -1.306815E-05 1.635306E-05 -1.894135E-05
4.934640E+05 3.441447E-04 -1.776260E-04 4.145544E-05 -9.041239E-06 -1.832321E-05 -2.934013E-05 3.641348E-05 -4.237323E-05
1.717900E+05 7.285032E-04 -3.763323E-04 8.789446E-05 -1.916995E-05 -3.866489E-05 -6.181847E-05 7.794704E-05 -8.991028E-05
6.562090E+04 1.517001E-03 -7.847577E-04 1.834278E-04 -4.000594E-05 -8.138991E-05 -1.304882E-04 1.599140E-04 -1.874489E-04
2.696560E+04 3.152876E-03 -1.634599E-03 3.827944E-04 -8.349108E-05 -1.674412E-04 -2.672449E-04 3.433745E-04 -3.920043E-04
1.173530E+04 6.646998E-03 -3.458929E-03 8.117003E-04 -1.770532E-04 -3.628889E-04 -5.831799E-04 6.974589E-04 -8.294306E-04
5.343430E+03 1.421791E-02 -7.445276E-03 1.756160E-03 -3.830627E-04 -7.617575E-04 -1.212784E-03 1.602278E-03 -1.802024E-03
2.522500E+03 3.045407E-02 -1.613255E-02 3.832022E-03 -8.361335E-04 -1.728858E-03 -2.786404E-03 3.239062E-03 -3.921863E-03
1.226430E+03 6.326536E-02 -3.424328E-02 8.263218E-03 -1.803028E-03 -3.554612E-03 -5.647232E-03 7.683257E-03 -8.517307E-03
6.112690E+02 1.217368E-01 -6.867767E-02 1.700162E-02 -3.713337E-03 -7.758713E-03 -1.255431E-02 1.414236E-02 -1.752690E-02
3.113080E+02 2.031899E-01 -1.241129E-01 3.230925E-02 -7.060540E-03 -1.373763E-02 -2.178032E-02 3.109497E-02 -3.380397E-02
1.616240E+02 2.639911E-01 -1.879234E-01 5.300739E-02 -1.161964E-02 -2.493160E-02 -4.077901E-02 4.257946E-02 -5.606095E-02
8.537670E+01 2.217772E-01 -2.035676E-01 6.470433E-02 -1.421996E-02 -2.593594E-02 -4.054708E-02 7.133516E-02 -7.105126E-02
4.579110E+01 9.737963E-02 -8.676264E-02 2.828077E-02 -6.293242E-03 -1.941813E-02 -3.465794E-02 2.183397E-03 -3.324306E-02
2.486770E+01 4.984019E-02 1.846239E-01 -9.137907E-02 2.055029E-02 5.554122E-02 9.685341E-02 -3.611419E-02 1.098520E-01
1.362020E+01 8.424513E-02 4.648402E-01 -2.999505E-01 6.959376E-02 1.214082E-01 2.002373E-01 -4.667594E-01 4.989928E-01
7.481060E+00 6.965248E-02 3.903679E-01 -3.644776E-01 8.869390E-02 2.442000E-01 4.769334E-01 -4.745196E-01 1.180867E+00
4.088170E+00 1.953405E-02 1.090655E-01 -1.915949E-02 4.909512E-04 -9.045983E-02 -2.581863E-01 3.405478E-01 -2.682314E+00
2.199050E+00 1.411159E-03 7.382610E-03 4.570656E-01 -1.299238E-01 -2.628125E-01 -9.230158E-01 2.965055E+00 -1.995422E+00
1.148150E+00 -3.351105E-05 -1.537976E-03 5.657498E-01 -2.097213E-01 -7.631501E-01 -9.809175E-01 -3.124263E+00 8.024293E+00
5.772650E-01 -6.461351E-05 -7.905751E-04 2.232925E-01 -1.737261E-01 3.326928E-01 2.397220E+00 -7.678803E-01 -7.388690E+00
1.976350E-01 -5.426027E-07 -6.577098E-05 1.356199E-02 1.060750E-01 1.404621E+00 3.264145E-01 4.549504E+00 3.656810E+00
1.089860E-01 9.196538E-06 8.549943E-05 -2.894495E-03 4.180125E-01 -4.692165E-02 -2.193316E+00 -3.555516E+00 5.149325E-01
5.321600E-02 8.539820E-06 3.097134E-05 2.889479E-03 4.927516E-01 -5.871979E-01 3.872588E-01 -7.601738E-01 -3.554667E+00
Fe S
2.557100E-02 1.0000000
Fe S
6.622400E+00 1.0000000
Fe S
2.214000E+00 1.0000000
Fe S
0.0122900 1.0000000
Fe P
8.694730E+04 2.100000E-05 -7.000000E-06 1.000000E-06 2.000000E-06 5.000000E-06 7.000000E-06 9.000000E-06
2.125400E+04 6.500000E-05 -2.300000E-05 5.000000E-06 8.000000E-06 1.600000E-05 2.200000E-05 2.900000E-05
6.741140E+03 2.530000E-04 -8.900000E-05 1.800000E-05 3.000000E-05 6.400000E-05 7.500000E-05 1.090000E-04
2.557160E+03 8.630000E-04 -3.050000E-04 6.200000E-05 1.010000E-04 2.050000E-04 2.990000E-04 3.970000E-04
1.093510E+03 2.880000E-03 -1.021000E-03 2.060000E-04 3.450000E-04 7.420000E-04 8.360000E-04 1.230000E-03
5.061610E+02 8.871000E-03 -3.160000E-03 6.410000E-04 1.044000E-03 2.112000E-03 3.150000E-03 4.171000E-03
2.471390E+02 2.510200E-02 -9.040000E-03 1.823000E-03 3.062000E-03 6.608000E-03 7.347000E-03 1.095300E-02
1.254150E+02 6.332100E-02 -2.325300E-02 4.724000E-03 7.685000E-03 1.552500E-02 2.347700E-02 3.129800E-02
6.565120E+01 1.358630E-01 -5.143700E-02 1.040000E-02 1.753200E-02 3.812900E-02 4.108700E-02 6.292500E-02
3.530790E+01 2.327030E-01 -9.133900E-02 1.867000E-02 3.016100E-02 5.988300E-02 9.755200E-02 1.287670E-01
1.942600E+01 3.046360E-01 -1.258840E-01 2.558200E-02 4.422700E-02 1.016430E-01 9.084200E-02 1.531790E-01
1.084380E+01 2.687880E-01 -1.069500E-01 2.223100E-02 3.394600E-02 6.563800E-02 2.145040E-01 3.717700E-01
6.043590E+00 1.273450E-01 4.101900E-02 -1.184000E-02 -1.352500E-02 -8.619000E-03 -2.163130E-01 -8.112890E-01
3.302450E+00 2.283300E-02 2.708820E-01 -6.396100E-02 -1.194880E-01 -3.943080E-01 -6.998590E-01 -1.554388E+00
1.763890E+00 -1.141000E-03 4.012450E-01 -1.027460E-01 -1.621650E-01 -4.130690E-01 -5.724700E-01 2.844491E+00
9.213860E-01 -2.029000E-03 3.176300E-01 -8.752100E-02 -1.665290E-01 8.383000E-03 2.128303E+00 -3.331810E-01
4.603730E-01 -8.150000E-04 1.157220E-01 1.970400E-02 1.323570E-01 1.195480E+00 -6.883840E-01 -2.070494E+00
1.837720E-01 -5.400000E-05 1.016500E-02 3.183820E-01 6.424150E-01 -8.571000E-02 -1.235466E+00 2.197026E+00
7.583300E-02 -2.000000E-06 -1.700000E-04 5.417010E-01 3.670330E-01 -7.319400E-01 1.097960E+00 -1.047747E+00
Fe P
3.109900E-02 1.0000000
Fe P
1.001280E+01 1.0000000
Fe P
3.186900E+00 1.0000000
Fe P
0.0127500 1.0000000
Fe D
5.184160E+02 1.600000E-04 -1.770000E-04 -2.540000E-04 -3.410000E-04 -4.710000E-04
1.528190E+02 1.455000E-03 -1.610000E-03 -2.339000E-03 -3.247000E-03 -4.007000E-03
5.858690E+01 8.031000E-03 -8.916000E-03 -1.299300E-02 -1.768300E-02 -2.411700E-02
2.545640E+01 2.971400E-02 -3.317100E-02 -4.910900E-02 -6.901000E-02 -8.928600E-02
1.178680E+01 8.223200E-02 -9.400200E-02 -1.441260E-01 -2.130540E-01 -3.436340E-01
5.718610E+00 1.721170E-01 -1.993290E-01 -3.047430E-01 -4.729490E-01 -5.125270E-01
2.824170E+00 2.605020E-01 -2.718150E-01 -2.717250E-01 8.417800E-02 1.246333E+00
1.379850E+00 2.998410E-01 -1.664290E-01 2.521590E-01 1.019310E+00 -2.830500E-02
6.561600E-01 2.711060E-01 1.583620E-01 6.338040E-01 -3.538990E-01 -1.483245E+00
2.996090E-01 1.810280E-01 4.350360E-01 1.322800E-02 -8.589280E-01 1.390922E+00
1.293610E-01 7.104300E-02 3.719440E-01 -6.003050E-01 5.806560E-01 -1.698910E-01
Fe D
5.115500E-02 1.0000000
Fe D
7.098200E+00 1.0000000
Fe D
4.277200E+00 1.0000000
Fe D
0.0202300 1.0000000
Fe F
1.104710E+01 1.0000000
Fe F
4.854100E+00 1.0000000
Fe F
2.132900E+00 1.0000000
Fe F
9.372000E-01 1.0000000
Fe F
3.141000E-01 1.0000000
Fe F
0.1052700 1.0000000
Fe G
7.547500E+00 1.0000000
Fe G
3.673700E+00 1.0000000
Fe G
1.788100E+00 1.0000000
Fe G
6.564000E-01 1.0000000
Fe G
0.2409600 1.0000000
Fe H
6.926300E+00 1.0000000
Fe H
3.252700E+00 1.0000000
Fe H
1.296400E+00 1.0000000
Fe H
0.5166900 1.0000000
Fe I
7.056900E+00 1.0000000
Fe I
1.3776500 1.0000000
end
basis "Co_aug-cc-pwCV5Z-DK" SPHERICAL
Co S
1.61030E+08 1.005831E-05 -5.289415E-06 1.229605E-06 -2.623766E-07 -5.219106E-07 -8.836608E-07 1.083962E-06 1.244828E-06
2.87558E+07 2.418419E-05 -1.271923E-05 2.957032E-06 -6.309811E-07 -1.254702E-06 -2.124067E-06 2.608069E-06 2.992113E-06
6.42324E+06 6.846343E-05 -3.601347E-05 8.373552E-06 -1.786773E-06 -3.555186E-06 -6.020144E-06 7.378921E-06 8.480955E-06
1.72120E+06 0.000160551 -8.448201E-05 1.964835E-05 -4.192681E-06 -8.332619E-06 -1.410295E-05 1.734385E-05 1.986664E-05
533994.0000000 0.0003573516 -0.0001881435 4.377266E-05 -9.340377E-06 -1.860578E-05 -3.152172E-05 3.851368E-05 4.44134E-05
186194.0000000 0.0007524535 -0.0003965136 9.232007E-05 -1.970036E-05 -3.90719E-05 -6.60715E-05 8.174321E-05 9.306556E-05
71201.7000000 0.001557729 -0.0008220461 0.000191559 -4.087664E-05 -8.171241E-05 -0.0001386482 0.0001677276 0.0001954644
29276.2000000 0.003215932 -0.00170092 0.0003971299 -8.474813E-05 -0.0001672056 -0.0002821319 0.0003543362 0.0003972354
12742.3000000 0.006731782 -0.003573935 0.0008362892 -0.000178474 -0.0003592347 -0.0006113458 0.0007253799 0.0008630873
5800.5100000 0.01430107 -0.007640675 0.001797242 -0.0003835678 -0.0007508135 -0.001262795 0.001622418 0.001777112
2736.9600000 0.03046694 -0.01646716 0.003901641 -0.0008329223 -0.001690506 -0.002887387 0.003348887 0.004087733
1329.9900000 0.06307436 -0.03483002 0.008385303 -0.001790232 -0.003475677 -0.005828135 0.007673761 0.008208135
662.6110000 0.1211301 -0.06970371 0.01722495 -0.003680833 -0.007545748 -0.01295023 0.01464827 0.01845557
337.4150000 0.2019129 -0.1257417 0.03269722 -0.006991583 -0.01340552 -0.02239885 0.03072353 0.0317399
175.2340000 0.2621166 -0.1900435 0.05361657 -0.0114996 -0.02418218 -0.04203284 0.0447970 0.06108727
92.6434000 0.2203891 -0.2055906 0.06544278 -0.01407429 -0.0253850 -0.04150388 0.06813346 0.05970255
49.7576000 0.09741493 -0.08810301 0.02877317 -0.006263082 -0.01864738 -0.03625394 0.01080639 0.05810058
27.0728000 0.05139403 0.1847425 -0.09285749 0.02044358 0.0535809 0.1006906 -0.05323183 -0.1582299
14.8610000 0.08720267 0.4644587 -0.3037701 0.06899805 0.1194320 0.2013184 -0.4188921 -0.3738525
8.1812100 0.07201628 0.3893510 -0.3649679 0.08679416 0.2332153 0.4996169 -0.6190722 -1.5325190
4.4794100 0.02033519 0.1095439 -0.01614853 -0.0002481641 -0.08449372 -0.2741211 0.5395570 3.3585990
2.4119100 0.001482286 0.00749383 0.4594886 -0.1278762 -0.2635046 -0.9585018 2.8852480 1.1755130
1.2584400 -3.935072E-05 -0.001499069 0.5645161 -0.2042779 -0.7020055 -0.9159533 -3.2281870 -7.4023150
0.6312340 -7.063343E-05 -0.0007921508 0.2219477 -0.1679982 0.2829039 2.3009600 -0.5981499 7.1300430
0.2152970 -3.872963E-07 -6.025659E-05 0.01341422 0.09731253 1.2814760 0.4067037 4.2621970 -3.6484700
0.1185100 5.656943E-06 6.137086E-05 -0.002819425 0.4059191 0.08269332 -2.0722390 -3.1973340 -0.3800983
0.0572090 5.765335E-06 1.596147E-05 0.002850658 0.4984338 -0.5151596 0.2039038 -0.9026527 3.3503540
Co S
0.0271660 1.0000000
Co S
7.3346000 1.0000000
Co S
2.6036000 1.0000000
Co S
0.0129000 1.0000000
Co P
97512.6000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000060 0.0000070 0.0000100
23815.1000000 0.0000660 -0.0000230 0.0000050 0.0000080 0.0000170 0.0000220 0.0000310
7540.4300000 0.0002520 -0.0000900 0.0000200 0.0000320 0.0000670 0.0000780 0.0001100
2854.0800000 0.0008480 -0.0003030 0.0000660 0.0001050 0.0002110 0.0002990 0.0004180
1217.6900000 0.0028130 -0.0010070 0.0002230 0.0003580 0.0007580 0.0008450 0.0011970
562.5150000 0.0086460 -0.0031120 0.0006820 0.0010780 0.0021560 0.0031230 0.0043860
274.2740000 0.0244890 -0.0089090 0.0019780 0.0031740 0.0067440 0.0074230 0.0105980
139.1140000 0.0618950 -0.0229590 0.0050420 0.0079580 0.0158960 0.0233610 0.0331430
72.8598000 0.1332890 -0.0509740 0.0113810 0.0182850 0.0391480 0.0418220 0.0606140
39.2448000 0.2296000 -0.0910870 0.0200420 0.0315250 0.0618960 0.0975620 0.1404950
21.6430000 0.3028860 -0.1264160 0.0287430 0.0468610 0.1055240 0.0946120 0.1393730
12.1149000 0.2711760 -0.1093480 0.0236180 0.0364210 0.0714280 0.2204310 0.4499180
6.7691200 0.1320160 0.0360560 -0.0094800 -0.0118170 -0.0044130 -0.2118190 -0.9931010
3.7052800 0.0248220 0.2668180 -0.0734850 -0.1276830 -0.4223150 -0.7588750 -1.4130860
1.9790100 -0.0009360 0.4018200 -0.1067580 -0.1731630 -0.4262330 -0.4724910 2.9290650
1.0312700 -0.0020170 0.3216300 -0.1068070 -0.1635510 0.0815560 2.0963660 -0.6058880
0.5136090 -0.0008300 0.1188690 0.0419610 0.1536860 1.1466020 -0.7589120 -1.8335560
0.2044820 -0.0000530 0.0106110 0.3566630 0.6349130 -0.1112240 -1.1642940 2.0771050
0.0838700 -0.0000020 -0.0002040 0.5236540 0.3577730 -0.7105390 1.0676890 -0.9947610
Co P
0.0341020 1.0000000
Co P
11.2264000 1.0000000
Co P
3.6309000 1.0000000
Co P
0.0138700 1.0000000
Co D
545.1100000 0.0001810 -0.0002090 0.0002770 -0.0003850 -0.0005830
160.5580000 0.0016350 -0.0019030 0.0025550 -0.0036800 -0.0042550
61.6223000 0.0089410 -0.0104410 0.0139620 -0.0196840 -0.0289000
26.8224000 0.0327080 -0.0384790 0.0525040 -0.0765810 -0.0939660
12.4583000 0.0893220 -0.1079020 0.1517350 -0.2355780 -0.4172350
6.0606600 0.1819660 -0.2222780 0.3163190 -0.5047020 -0.4197820
2.9951700 0.2666540 -0.2817040 0.2342970 0.2497730 1.4598530
1.4647770 0.2974140 -0.1294980 -0.3302410 0.9813720 -0.5170060
0.6982420 0.2620050 0.2102160 -0.5981010 -0.5418260 -1.1613150
0.3200570 0.1719960 0.4320100 0.0737630 -0.7166120 1.4364000
0.1388040 0.0667780 0.3313770 0.5953900 0.6007770 -0.3666040
Co D
0.0550170 1.0000000
Co D
8.0293000 1.0000000
Co D
4.9005000 1.0000000
Co D
0.0218100 1.0000000
Co F
12.5542000 1.0000000
Co F
5.5551000 1.0000000
Co F
2.4581000 1.0000000
Co F
1.0877000 1.0000000
Co F
0.3686000 1.0000000
Co F
0.1249100 1.0000000
Co G
8.7355000 1.0000000
Co G
4.2811000 1.0000000
Co G
2.0981000 1.0000000
Co G
0.7828000 1.0000000
Co G
0.2920600 1.0000000
Co H
7.8788000 1.0000000
Co H
3.7437000 1.0000000
Co H
1.5288000 1.0000000
Co H
0.6243100 1.0000000
Co I
8.0114000 1.0000000
Co I
3.6607000 1.0000000
Co I
1.6727100 1.0000000
end
basis "Ni_aug-cc-pwCV5Z-DK" SPHERICAL
Ni S
1.68793E+08 1.11455E-05 -5.043764E-06 1.330912E-06 -2.819239E-07 -5.758226E-07 -9.674943E-07 1.219283E-06 1.322514E-06
3.01369E+07 2.674566E-05 -1.210492E-05 3.194398E-06 -6.766625E-07 -1.38159E-06 -2.321048E-06 2.927075E-06 3.170046E-06
6.73075E+06 7.560786E-05 -3.422672E-05 9.033045E-06 -1.913452E-06 -3.909269E-06 -6.56906E-06 8.274214E-06 8.985543E-06
1.80337E+06 0.0001769323 -8.012597E-05 2.115166E-05 -4.480559E-06 -9.14339E-06 -1.535772E-05 1.938851E-05 2.094946E-05
559438.0000000 0.0003929173 -0.000178053 4.70163E-05 -9.959456E-06 -2.037045E-05 -3.424501E-05 4.304164E-05 4.697022E-05
195064.0000000 0.0008248052 -0.0003741491 9.886182E-05 -2.094236E-05 -4.264871E-05 -7.158093E-05 9.073844E-05 9.71579E-05
74600.7000000 0.001701009 -0.0007729059 0.0002043699 -4.329337E-05 -8.886206E-05 -0.0001495874 0.0001867539 0.0002069702
30681.7000000 0.003494599 -0.001591974 0.0004216639 -8.932529E-05 -0.0001809535 -0.0003031282 0.000388259 0.0004060092
13360.3000000 0.007272797 -0.003327596 0.0008829815 -0.0001870752 -0.0003866838 -0.0006526477 0.0008041199 0.0009187785
6086.1600000 0.01535118 -0.007074535 0.001885769 -0.0003995025 -0.0008027343 -0.00134082 0.001745217 0.001758203
2874.6200000 0.03249089 -0.01517166 0.004068372 -0.000862274 -0.00179786 -0.003044579 0.003693127 0.00438095
1398.7200000 0.06684987 -0.03197645 0.00869209 -0.001842008 -0.003669051 -0.006111454 0.008099889 0.00782895
697.9810000 0.1276102 -0.06391677 0.01775274 -0.003766607 -0.007937377 -0.01350153 0.01610158 0.0199857
356.1100000 0.2114163 -0.1155230 0.0334876 -0.0071071 -0.01396658 -0.02318684 0.03171001 0.02869828
185.3460000 0.2728573 -0.1756848 0.05445887 -0.01159882 -0.02511315 -0.04322462 0.04955722 0.0684648
98.2221000 0.2286785 -0.1910176 0.06548033 -0.01397056 -0.02566644 -0.04171037 0.06568098 0.04130795
52.8834000 0.09942012 -0.07648369 0.02662443 -0.005773919 -0.01852144 -0.03556996 0.02018518 0.09157975
28.8424000 0.04031309 0.1982116 -0.09916549 0.02171281 0.05817027 0.1066222 -0.08281828 -0.2333703
15.8664000 0.05927035 0.4740300 -0.3121481 0.07030194 0.1236915 0.2047607 -0.3786365 -0.2092151
8.7493300 0.04712619 0.3847731 -0.3590690 0.08462533 0.2398630 0.5238749 -0.8691045 -2.0472240
4.7948200 0.01288533 0.1045997 0.002604259 -0.005047669 -0.09725587 -0.3124284 1.0440740 4.7032490
2.5812400 0.0008317535 0.006103306 0.4711867 -0.1296901 -0.2959249 -1.0563740 2.7351460 -0.8023461
1.3445000 -7.554855E-05 -0.002299311 0.5527499 -0.2012956 -0.6959261 -0.7333535 -3.8497350 -5.9141560
0.6723740 -6.85942E-05 -0.001081425 0.2135531 -0.1582789 0.3665478 2.2736060 0.2236010 6.7956740
0.2246400 1.366875E-07 -7.510386E-05 0.01362464 0.1163200 1.2213420 0.1293375 3.6624860 -4.5843590
0.1201920 -7.552748E-08 4.010015E-05 -0.003080643 0.4124561 0.04730264 -1.8379900 -3.1322300 1.1645270
0.0581540 9.323819E-07 -1.281769E-05 0.002927857 0.4807054 -0.4820361 0.2467702 -0.5312799 2.3855290
Ni S
0.0277230 1.0000000
Ni S
8.2138000 1.0000000
Ni S
2.9486000 1.0000000
Ni S
0.0132200 1.0000000
Ni P
104158.0000000 0.0000240 -0.0000080 0.0000020 0.0000040 0.0000060 0.0000080 0.0000110
25289.1000000 0.0000710 -0.0000250 0.0000050 0.0000110 0.0000190 0.0000250 0.0000360
7974.0600000 0.0002700 -0.0000960 0.0000200 0.0000410 0.0000740 0.0000880 0.0001210
3013.0100000 0.0009000 -0.0003220 0.0000650 0.0001340 0.0002340 0.0003320 0.0004810
1286.4100000 0.0029550 -0.0010610 0.0002170 0.0004580 0.0008290 0.0009370 0.0012740
595.8550000 0.0089790 -0.0032420 0.0006530 0.0013370 0.0023390 0.0034100 0.0049790
291.6560000 0.0251730 -0.0091870 0.0018820 0.0039890 0.0072320 0.0080480 0.0109720
148.5440000 0.0630870 -0.0234940 0.0047430 0.0096870 0.0169390 0.0251120 0.0371840
78.0737000 0.1350930 -0.0518810 0.0106900 0.0227420 0.0414520 0.0448180 0.0613990
42.1478000 0.2320840 -0.0925700 0.0187080 0.0378790 0.0655390 0.1038800 0.1591110
23.2599000 0.3048650 -0.1279250 0.0268930 0.0588910 0.1111980 0.1028040 0.1374730
13.0121000 0.2689810 -0.1071910 0.0209700 0.0404660 0.0751090 0.2396150 0.5368010
7.2639900 0.1273410 0.0450880 -0.0104270 -0.0143880 -0.0190020 -0.2936930 -1.4484750
3.9735700 0.0226490 0.2753100 -0.0696820 -0.1788770 -0.4847590 -0.8582750 -0.9215800
2.1215600 -0.0014960 0.4006790 -0.0955950 -0.2026780 -0.4090310 -0.1754300 3.2225130
1.1051500 -0.0023130 0.3121110 -0.0977650 -0.1551100 0.2615810 2.1212470 -1.6253210
0.5499500 -0.0009250 0.1165030 0.0389470 0.2878760 1.0593320 -1.1875640 -0.9546340
0.2109760 -0.0000590 0.0109500 0.3452550 0.6314600 -0.3141640 -0.8018700 1.7502800
0.0846800 0.0000020 -0.0004560 0.5265360 0.2620860 -0.6289690 1.0006810 -1.0325020
Ni P
0.0338250 1.0000000
Ni P
12.4876000 1.0000000
Ni P
4.0560000 1.0000000
Ni P
0.0135100 1.0000000
Ni D
606.3219000 0.0001750 -0.0001800 0.0002520 -0.0003460 0.0004490
178.0133000 0.0015890 -0.0016390 0.0023260 -0.0033530 0.0038930
68.1978800 0.0087470 -0.0090510 0.0128210 -0.0179140 0.0229740
29.6844500 0.0322300 -0.0335490 0.0482080 -0.0703320 0.0841790
13.8110200 0.0881300 -0.0938500 0.1383100 -0.2107640 0.3161640
6.7329400 0.1786790 -0.1922910 0.2885600 -0.4608870 0.4971100
3.3339400 0.2602620 -0.2488300 0.2632470 0.0843710 -1.0251380
1.6332300 0.2887410 -0.1470970 -0.1857870 0.8568230 -0.2645880
0.7793770 0.2577120 0.1116550 -0.5540290 -0.0668550 1.3547650
0.3572790 0.1830620 0.3505420 -0.1971970 -0.7883020 -0.6768780
0.1546890 0.0924910 0.4117870 0.4546310 0.0988680 -0.5849220
Ni D
0.0610440 1.0000000
Ni D
8.7417000 1.0000000
Ni D
5.1900000 1.0000000
Ni D
0.0240900 1.0000000
Ni F
14.0323000 1.0000000
Ni F
6.2546000 1.0000000
Ni F
2.7879000 1.0000000
Ni F
1.2426000 1.0000000
Ni F
0.4261000 1.0000000
Ni F
0.1461100 1.0000000
Ni G
10.1227000 1.0000000
Ni G
4.9792000 1.0000000
Ni G
2.4492000 1.0000000
Ni G
0.9247000 1.0000000
Ni G
0.3491200 1.0000000
Ni H
8.8642000 1.0000000
Ni H
4.2443000 1.0000000
Ni H
1.7637000 1.0000000
Ni H
0.7329000 1.0000000
Ni I
8.9517000 1.0000000
Ni I
4.2210000 1.0000000
Ni I
1.9903300 1.0000000
end
basis "Cu_aug-cc-pwCV5Z-DK" SPHERICAL
Cu S
1.93188E+08 1.077111E-05 -6.055029E-06 1.365622E-06 -2.789768E-07 5.256631E-07 -1.018537E-06 1.20746E-06 1.406211E-06
3.39452E+07 2.625955E-05 -1.476355E-05 3.330013E-06 -6.802742E-07 1.281398E-06 -2.482537E-06 2.94561E-06 3.425372E-06
7.51046E+06 7.413449E-05 -4.168743E-05 9.404136E-06 -1.921131E-06 3.620811E-06 -7.016568E-06 8.312365E-06 9.691645E-06
2.00199E+06 0.0001734629 -9.757587E-05 2.201838E-05 -4.498099E-06 8.468753E-06 -1.640376E-05 1.949021E-05 2.261509E-05
619378.0000000 0.0003840298 -0.0002161504 4.879563E-05 -9.968316E-06 1.880668E-05 -3.646087E-05 4.307576E-05 5.045662E-05
215606.0000000 0.0008032141 -0.0004525034 0.0001022349 -2.088599E-05 3.924933E-05 -7.596561E-05 9.073116E-05 0.0001043775
82327.1000000 0.001649225 -0.0009305228 0.0002104518 -4.299405E-05 8.137567E-05 -0.0001579847 0.0001850359 0.0002199608
33788.4000000 0.003372931 -0.00190745 0.0004322946 -8.831869E-05 0.000165174 -0.0003190542 0.0003861571 0.0004344424
14670.0000000 0.006989594 -0.003968234 0.0009017209 -0.0001842403 0.000350962 -0.0006832399 0.0007865736 0.0009629595
6657.4400000 0.01470704 -0.008403249 0.001920162 -0.0003923213 0.0007282674 -0.001402533 0.001732797 0.001882724
3130.2600000 0.03109209 -0.0179753 0.004141411 -0.0008464902 0.001625411 -0.003175317 0.00358064 0.004546442
1515.6100000 0.06402318 -0.03781603 0.008862935 -0.001811466 0.003335832 -0.006406116 0.008097814 0.008470707
752.5880000 0.1223119 -0.07530726 0.01816551 -0.003717044 0.007208186 -0.01414823 0.01558648 0.02070016
382.2490000 0.2021016 -0.1347303 0.03433784 -0.007029216 0.01278165 -0.02446125 0.03216552 0.03167919
198.2370000 0.2578689 -0.2004800 0.05584286 -0.01147243 0.02283162 -0.04539208 0.04720413 0.07012152
104.8100000 0.2105213 -0.2103662 0.06656064 -0.01370233 0.02334065 -0.04364678 0.06880884 0.04923578
56.3885000 0.09118179 -0.08099849 0.02553591 -0.005346494 0.01595276 -0.03593717 0.008728479 0.08273867
30.7830000 0.05811314 0.2019008 -0.1053112 0.02228982 -0.05434073 0.1158014 -0.06368039 -0.2216691
16.9770000 0.09982583 0.4684795 -0.3198780 0.06967914 -0.1136366 0.2189176 -0.4284988 -0.3170282
9.3972500 0.07825785 0.3716495 -0.3556905 0.0810406 -0.2099786 0.5339716 -0.7491074 -1.9510380
5.1723800 0.02124379 0.1005149 0.01130417 -0.007157706 0.09414343 -0.3667391 0.9663569 4.7655350
2.7953500 0.001490741 0.006557564 0.4740647 -0.1263160 0.2422684 -0.9950360 2.5473610 -0.8952648
1.4589000 -8.034167E-05 -0.001464478 0.5533553 -0.1946258 0.6087557 -0.7916657 -3.3894080 -5.7607260
0.7287110 -8.694162E-05 -0.0007554723 0.2082356 -0.1527500 -0.2343794 2.2174050 -0.1558572 6.4636960
0.2376420 -4.981296E-07 -4.298019E-05 0.0116683 0.1154243 -1.1416750 0.2946674 3.8360120 -4.0960100
0.1278210 -2.831761E-07 2.008032E-05 -0.002622343 0.3991441 -0.1782541 -1.7996860 -3.0972150 0.7479657
0.0618150 -3.684816E-07 -1.28462E-05 0.002690526 0.4799799 0.4035479 0.1028281 -0.6882707 2.4905270
Cu S
0.0293030 1.0000000
Cu S
9.2493000 1.0000000
Cu S
3.2876000 1.0000000
Cu S
0.0138900 1.0000000
Cu P
110294.0000000 0.0000260 -0.0000090 0.0000020 0.0000040 0.0000070 0.0000090 0.0000120
26939.1000000 0.0000750 -0.0000270 0.0000050 0.0000100 0.0000200 0.0000260 0.0000370
8550.7100000 0.0002810 -0.0001020 0.0000200 0.0000400 0.0000790 0.0000900 0.0001290
3246.1900000 0.0009180 -0.0003340 0.0000650 0.0001260 0.0002440 0.0003330 0.0004600
1388.4600000 0.0029920 -0.0010910 0.0002140 0.0004320 0.0008600 0.0009350 0.0013520
642.4740000 0.0090870 -0.0033330 0.0006440 0.0012550 0.0024180 0.0033830 0.0046720
313.5700000 0.0255820 -0.0094840 0.0018640 0.0037740 0.0075320 0.0080790 0.0117990
159.1610000 0.0643480 -0.0243520 0.0047140 0.0091680 0.0176530 0.0250980 0.0349680
83.4414000 0.1376450 -0.0537450 0.0106300 0.0216050 0.0433520 0.0451110 0.0673370
45.0196000 0.2349520 -0.0953630 0.0184760 0.0355600 0.0676910 0.1032270 0.1440250
24.8894000 0.3047840 -0.1301120 0.0262980 0.0552330 0.1152020 0.1026140 0.1712510
13.9731000 0.2648080 -0.1056390 0.0196530 0.0354750 0.0737700 0.2345540 0.4656640
7.8257100 0.1241960 0.0508120 -0.0111480 -0.0139680 -0.0230050 -0.3024320 -1.3932960
4.2863200 0.0222350 0.2812260 -0.0686400 -0.1677020 -0.5121360 -0.8409990 -0.8568460
2.2903400 -0.0009000 0.4021990 -0.0915680 -0.1792800 -0.3816750 -0.1611940 3.0067100
1.1934200 -0.0017820 0.3078070 -0.0936840 -0.1598730 0.2588690 2.0920550 -1.3521260
0.5937650 -0.0006950 0.1096300 0.0390660 0.2578420 1.0576180 -1.1789640 -1.1255820
0.2244380 -0.0000370 0.0091710 0.3402200 0.6467550 -0.3088970 -0.7973400 1.8070530
0.0890540 -0.0000010 -0.0004380 0.5267450 0.2746030 -0.6050570 1.0105300 -1.0605300
Cu P
0.0351590 1.0000000
Cu P
14.0287000 1.0000000
Cu P
4.5543000 1.0000000
Cu P
0.0138800 1.0000000
Cu D
772.5680000 0.0001330 -0.0001650 0.0001970 -0.0002760 0.0003980
226.9250000 0.0012050 -0.0014980 0.0018220 -0.0027780 0.0033780
87.1443000 0.0067640 -0.0084440 0.0102100 -0.0146190 0.0206020
38.2132000 0.0258160 -0.0324170 0.0398450 -0.0611040 0.0767260
17.9612000 0.0729480 -0.0938520 0.1178100 -0.1818600 0.3059720
8.8561500 0.1564260 -0.2065660 0.2756010 -0.4875970 0.6264760
4.4634420 0.2437200 -0.2911760 0.2897810 -0.0267970 -1.1729970
2.2373760 0.2867800 -0.1807960 -0.1939950 0.9955180 -0.3053710
1.0986540 0.2689430 0.1358870 -0.5830370 -0.0675450 1.6280130
0.5225900 0.1994720 0.3842560 -0.1696990 -0.9273900 -0.9952610
0.2368530 0.1028820 0.3645460 0.5171400 0.2357130 -0.4062770
Cu D
0.0988750 1.0000000
Cu D
10.8911000 1.0000000
Cu D
6.4090000 1.0000000
Cu D
0.0412800 1.0000000
Cu F
16.3865000 1.0000000
Cu F
7.2710000 1.0000000
Cu F
3.2263000 1.0000000
Cu F
1.4316000 1.0000000
Cu F
0.4948000 1.0000000
Cu F
0.1710200 1.0000000
Cu G
11.5271000 1.0000000
Cu G
5.7073000 1.0000000
Cu G
2.8258000 1.0000000
Cu G
1.0876000 1.0000000
Cu G
0.4186000 1.0000000
Cu H
10.0259000 1.0000000
Cu H
4.8506000 1.0000000
Cu H
2.0678000 1.0000000
Cu H
0.8815000 1.0000000
Cu I
10.0254000 1.0000000
Cu I
4.8998000 1.0000000
Cu I
2.3947200 1.0000000
end
basis "Zn_aug-cc-pwCV5Z-DK" SPHERICAL
Zn S
1.87413E+08 1.32955E-05 -4.189355E-06 1.587541E-06 -3.216638E-07 8.970167E-07 -1.240683E-06 1.626315E-06 1.677404E-06
3.35127E+07 3.167949E-05 -9.983841E-06 3.783451E-06 -7.665877E-07 2.136911E-06 -2.956355E-06 3.878098E-06 3.984774E-06
7.50475E+06 8.906429E-05 -2.807705E-05 1.064027E-05 -2.155931E-06 6.014076E-06 -8.316677E-06 1.089554E-05 1.126999E-05
2.01787E+06 0.0002066572 -6.51837E-05 2.470467E-05 -5.00558E-06 1.394519E-05 -1.930012E-05 2.534641E-05 2.590042E-05
628578.0000000 0.0004548837 -0.0001436122 5.443301E-05 -1.102973E-05 3.080642E-05 -4.256985E-05 5.564508E-05 5.822197E-05
220163.0000000 0.0009443108 -0.0002985641 0.0001131937 -2.293461E-05 6.374807E-05 -8.835662E-05 0.0001165369 0.0001165111
84595.2000000 0.00192281 -0.0006093739 0.0002310621 -4.682742E-05 0.0001313128 -0.000181025 0.0002349487 0.0002549601
34955.5000000 0.003891104 -0.001237597 0.0004696011 -9.514057E-05 0.0002628654 -0.0003657439 0.0004877277 0.0004596676
15290.3000000 0.007964529 -0.002548436 0.0009673158 -0.0001961162 0.0005544613 -0.0007606877 0.0009730738 0.001135424
6994.9300000 0.01652745 -0.00534001 0.002030553 -0.0004113547 0.001125645 -0.001576167 0.002138865 0.001824378
3316.5900000 0.03446738 -0.01133271 0.004315288 -0.000875603 0.002501648 -0.003412004 0.004287427 0.005462728
1619.2400000 0.07020339 -0.02381435 0.009112518 -0.001846674 0.005000885 -0.00705628 0.009764826 0.007396035
810.3430000 0.1334825 -0.04800837 0.01848399 -0.003757805 0.01087524 -0.01474439 0.01818025 0.02556833
414.3930000 0.2218817 -0.0888337 0.03473297 -0.007052919 0.01880912 -0.02690687 0.03845584 0.0238386
216.0580000 0.2905487 -0.1410912 0.05649734 -0.01155813 0.03452653 -0.04624064 0.05456963 0.09502993
114.6350000 0.2514154 -0.1625539 0.06818806 -0.01392747 0.03443579 -0.05234725 0.08531694 0.006923243
61.7623000 0.1104322 -0.06570208 0.02848286 -0.006029029 0.02738852 -0.02986905 0.00837324 0.1880996
33.6924000 0.01654259 0.2026356 -0.1040963 0.02223314 -0.08427969 0.09875184 -0.06089183 -0.4031428
18.5315000 0.001175604 0.4792005 -0.3255060 0.0707465 -0.1705452 0.2937935 -0.5785153 -0.2440123
10.2144000 4.394482E-06 0.3835192 -0.3639222 0.08410092 -0.3495087 0.5744894 -1.1032020 -2.6311870
5.5942800 5.086233E-05 0.1036154 0.0148837 -0.009538366 0.2018431 -0.4751036 2.2840940 8.5665470
3.0096800 -8.735267E-05 0.00913744 0.4842177 -0.1293246 0.4776662 -1.5175250 2.2290710 -8.5502990
1.5668400 1.185909E-05 0.001425789 0.5547911 -0.2048438 0.8519198 0.09945024 -6.1223910 1.5561710
0.7814370 -1.239493E-05 0.0003278608 0.1974334 -0.1509100 -0.8356815 2.4779920 3.5202910 3.8758550
0.2581180 4.864255E-06 7.459593E-06 0.008659206 0.1434650 -1.4250480 -1.6658000 1.7479200 -7.7835480
0.1385560 -3.929613E-06 8.4389E-06 -0.002571016 0.4156941 0.5713802 -0.7478743 -3.8325180 7.9747250
0.0661710 1.707123E-06 -4.561934E-06 0.0007635916 0.4761157 0.5322771 0.9641101 1.7443180 -2.8277670
Zn S
0.0309860 1.0000000
Zn S
10.4638000 1.0000000
Zn S
3.9705000 1.0000000
Zn S
0.0145100 1.0000000
Zn P
110349.0000000 0.0000290 -0.0000110 0.0000020 0.0000040 -0.0000080 0.0000100 0.0000140
26971.3000000 0.0000860 -0.0000320 0.0000060 0.0000100 -0.0000230 0.0000290 0.0000380
8560.0700000 0.0003190 -0.0001200 0.0000220 0.0000400 -0.0000890 0.0001020 0.0001520
3248.8000000 0.0010420 -0.0003920 0.0000720 0.0001270 -0.0002780 0.0003700 0.0004590
1389.4100000 0.0033820 -0.0012760 0.0002370 0.0004290 -0.0009650 0.0010620 0.0016600
643.0430000 0.0102180 -0.0038800 0.0007110 0.0012540 -0.0027350 0.0037250 0.0045180
314.0050000 0.0285420 -0.0109680 0.0020410 0.0037040 -0.0083440 0.0090710 0.0145030
159.4890000 0.0709800 -0.0278670 0.0051170 0.0090070 -0.0196410 0.0271760 0.0328420
83.6662000 0.1489460 -0.0604080 0.0113250 0.0206180 -0.0466850 0.0492880 0.0828600
45.1574000 0.2476940 -0.1045170 0.0192410 0.0335950 -0.0724680 0.1068350 0.1181970
24.9630000 0.3081340 -0.1367160 0.0262580 0.0492430 -0.1171690 0.1107210 0.2543090
14.0043000 0.2485630 -0.0949910 0.0163940 0.0268980 -0.0661700 0.2171670 0.2760680
7.8326700 0.1053980 0.0828040 -0.0177270 -0.0259740 0.0672210 -0.3921410 -1.4206840
4.2841000 0.0180980 0.3099380 -0.0728180 -0.1537760 0.5455140 -0.8336390 -0.5341910
2.2890100 0.0018050 0.4014410 -0.0887520 -0.1514190 0.2986520 0.0643050 2.8985470
1.1943600 0.0005080 0.2798230 -0.0839300 -0.1407890 -0.3006940 1.9844580 -1.5851120
0.5942580 0.0001340 0.0844380 0.0543040 0.2265360 -1.0330560 -1.3037680 -0.9388230
0.2272730 0.0000180 0.0057710 0.3485410 0.6573710 0.3363690 -0.6698580 1.8070550
0.0901660 -0.0000020 -0.0000180 0.5191090 0.2855030 0.5663970 0.9791770 -1.1246340
Zn P
0.0356510 1.0000000
Zn P
15.0735000 1.0000000
Zn P
4.7557000 1.0000000
Zn P
0.0141000 1.0000000
Zn D
926.9627000 0.0001140 0.0001590 0.0001770 -0.0002180 0.0003280
270.1065000 0.0010450 0.0014620 0.0016750 -0.0022710 0.0028660
102.9159000 0.0060400 0.0084850 0.0096030 -0.0120740 0.0177090
44.8868000 0.0238440 0.0337380 0.0389100 -0.0531800 0.0688210
21.0709200 0.0688060 0.0998900 0.1173870 -0.1581770 0.2715290
10.4233800 0.1498840 0.2254390 0.2969250 -0.4540890 0.6502930
5.3068920 0.2374320 0.3226860 0.2963580 -0.0494540 -1.0108450
2.7032700 0.2844710 0.1867430 -0.3097160 0.9554020 -0.5947150
1.3536570 0.2718060 -0.1836600 -0.5814690 -0.0124550 1.7472200
0.6588680 0.2029220 -0.4166810 -0.0557460 -1.0231310 -0.8204530
0.3075040 0.1027770 -0.3112890 0.5580510 0.2646770 -0.6823180
Zn D
0.1332210 1.0000000
Zn D
11.6620000 1.0000000
Zn D
7.2916000 1.0000000
Zn D
0.0577200 1.0000000
Zn F
17.7978000 1.0000000
Zn F
7.9981000 1.0000000
Zn F
3.5942000 1.0000000
Zn F
1.6152000 1.0000000
Zn F
0.5673000 1.0000000
Zn F
0.1992500 1.0000000
Zn G
12.8657000 1.0000000
Zn G
6.4248000 1.0000000
Zn G
3.2084000 1.0000000
Zn G
1.2524000 1.0000000
Zn G
0.4888700 1.0000000
Zn H
11.1996000 1.0000000
Zn H
5.4804000 1.0000000
Zn H
2.3903000 1.0000000
Zn H
1.0425400 1.0000000
Zn I
11.0549000 1.0000000
Zn I
5.6334000 1.0000000
Zn I
2.8706900 1.0000000
end
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