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#
# Roos Augmented Double Zeta ANO EMSL Basis Set Exchange Library 10/25/09 12:10 PM
# Elements References
# -------- ----------
# H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77,
# 291 (1990).
# Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79,
# 419 (1991).
# Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
# Theor. Chim. Acta, 92, 149 (1995).
#
basis "H_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (8s,4p) -> [3s,2p]
H S
188.6144500 0.0009639 -0.0013119 0.0024224
28.2765960 0.0074920 -0.0103451 0.0203382
6.4248300 0.0375954 -0.0504953 0.0896394
1.8150410 0.1433950 -0.2073855 0.4422907
0.5910630 0.3486363 -0.4350885 0.5757144
0.2121490 0.4382974 -0.0247297 -0.9802890
0.0798910 0.1651066 0.3225260 -0.6721538
0.0279620 0.0210229 0.7072754 1.1417685
H P
2.3050000 0.1127902 -0.2108688
0.8067500 0.4185075 -0.5943796
0.2823620 0.4700077 0.0896889
0.0988270 0.1826260 0.8611634
end
basis "He_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (9s,4p) -> [3s,2p]
He S
1149.2705000 0.00035774 -0.00053060 0.00070544
172.0445700 0.00277289 -0.00403300 0.00705199
39.0804650 0.01429838 -0.02258040 0.03126037
11.0361730 0.05586749 -0.10262550 0.32197965
3.5641520 0.16336284 -0.45771141 1.00474880
1.2404430 0.33133146 -0.60596530 -1.29080400
0.4473160 0.41429728 0.57131336 -0.47258960
0.1642060 0.18903228 0.54758341 0.95308829
0.0574720 0.00515606 0.01165900 0.05061692
He P
4.5500000 0.08926060 -0.18673500
1.5925000 0.38050238 -0.51173450
0.5573750 0.44912372 -0.19815060
0.1950810 0.27765440 0.99587976
end
basis "Li_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
Li S
9497.9344000 0.0000747 -0.0000110 0.0000064 -0.0000401
1416.8112000 0.0005836 -0.0000857 0.0000489 -0.0003102
321.4599400 0.0030610 -0.0004507 0.0002658 -0.0016465
91.1241630 0.0126011 -0.0018630 0.0010685 -0.0066395
29.9998910 0.0423472 -0.0063575 0.0039771 -0.0226602
11.0176310 0.1147580 -0.0177673 0.0112030 -0.0582447
4.3728010 0.2393659 -0.0397968 0.0312189 -0.1222607
1.8312560 0.3575918 -0.0701282 0.0616508 -0.1352471
0.8022610 0.3033758 -0.1029469 0.1506502 -0.0542651
0.3626480 0.0863793 -0.0937078 0.1874783 0.0832013
0.1139950 0.0026439 0.2201288 -1.0941070 1.7479350
0.0512370 0.0012170 0.5933774 -0.2924223 -1.6463070
0.0224680 0.0005620 0.2945275 0.8480944 -0.7408542
0.0078600 0.0000197 0.0249503 0.4480009 1.3038650
Li P
13.1195040 0.0014490 -0.0023268 0.0094825
3.0774242 0.0079958 -0.0112242 0.0632078
1.0988005 0.0213485 -0.0344626 0.1751466
0.4357784 0.0501195 -0.0338775 0.5768939
0.1802432 0.1954739 -0.4544520 0.5563516
0.0761333 0.4191119 -0.4963084 -1.2910820
0.0325465 0.3481647 0.4885879 0.2070521
0.0140182 0.1505975 0.5602339 0.4286728
0.0049064 0.0157033 0.0702807 0.0043312
Li D
0.4500000 0.0223729 -0.0304618
0.1575000 0.3750879 -0.5734588
0.0551250 0.4689173 -0.2741871
0.0192938 0.3653629 0.9562883
end
basis "Be_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
Be S
22628.5990000 0.0000533 -0.0000102 0.0000124 -0.0000163
3372.3181000 0.0004181 -0.0000804 0.0000976 -0.0001087
760.3504000 0.0022260 -0.0004281 0.0005167 -0.0007272
211.7404800 0.0095628 -0.0018487 0.0022526 -0.0023214
67.2234680 0.0348179 -0.0068008 0.0082282 -0.0124024
23.3721770 0.1059461 -0.0213719 0.0264413 -0.0250911
8.7213730 0.2456632 -0.0530352 0.0657897 -0.1164622
3.4680910 0.3860736 -0.1004577 0.1301064 -0.0631167
1.4521440 0.3103732 -0.1375139 0.1975492 -0.6700337
0.6086150 0.0638940 -0.0650704 0.0749265 1.2263580
0.2576860 -0.0015314 0.3245732 -1.3887220 1.0746878
0.1041760 0.0011825 0.6181643 0.1545829 -2.9624550
0.0424270 -0.0002521 0.2047675 1.0260181 1.5600035
0.0148490 0.0000738 0.0043035 0.0257777 0.2818441
Be P
33.7101840 0.0010378 -0.0012142 0.0025873
8.0576495 0.0066087 -0.0056126 0.0208954
2.8364714 0.0215590 -0.0254797 0.0573716
1.0999657 0.0608778 -0.0114415 0.2642685
0.4433964 0.2035573 -0.5138507 1.0647600
0.1822264 0.4579669 -0.4908092 -1.4363070
0.0757241 0.3685906 0.7221452 -0.0547326
0.0316854 0.0630641 0.4307622 0.7770346
0.0110899 0.0021097 0.0022556 -0.0320504
Be D
1.4000000 0.0066773 -0.0103868
0.4900000 0.2468134 0.8925807
0.1715000 0.6574463 -0.1507099
0.0600250 0.2535191 -0.6812165
end
basis "B_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
B S
33360.2170000 0.0000583 -0.0000121 0.0000121 -0.0000180
4972.0952000 0.0004565 -0.0000950 0.0000945 -0.0001292
1125.6417000 0.0024089 -0.0005028 0.0004997 -0.0007771
316.4913600 0.0101631 -0.0021264 0.0021192 -0.0027820
102.0072600 0.0360955 -0.0076744 0.0076519 -0.0125600
36.2958730 0.1059810 -0.0232179 0.0234045 -0.0301270
13.9714100 0.2395654 -0.0569468 0.0581156 -0.1113291
5.7411560 0.3737726 -0.1062577 0.1116739 -0.1047497
2.4942680 0.3081465 -0.1457694 0.1705623 -0.4598841
1.1142020 0.0776928 -0.0430285 0.0172676 0.6740179
0.4215490 0.0014797 0.3719441 -0.9989044 1.5042519
0.1696330 0.0004991 0.5652090 -0.2265722 -2.4760430
0.0685350 -0.0000262 0.1921269 1.0294550 0.5776670
0.0239870 0.0000236 0.0219128 0.2213786 0.7429993
B P
55.0000000 0.0010186 -0.0007776 0.0007590
13.3661010 0.0073958 -0.0057768 0.0059151
4.1353940 0.0322514 -0.0226134 0.0136009
1.4812560 0.0983464 -0.0696834 0.0320628
0.6021360 0.2318024 -0.2551146 0.6295261
0.2556360 0.3412436 -0.3607786 0.1732649
0.1111510 0.2932983 0.0612395 -0.8917853
0.0476480 0.1695951 0.2959938 -0.3535550
0.0166770 0.1507569 0.6629278 0.8469041
B D
1.2000000 0.0803458 -0.1224628
0.4200000 0.4219358 -0.5604733
0.1470000 0.4639167 -0.0894260
0.0514500 0.2855734 0.9015938
end
basis "C_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
C S
50557.5010000 0.0000553 -0.0000120 0.0000119 -0.0000156
7524.7856000 0.0004343 -0.0000940 0.0000927 -0.0001140
1694.3276000 0.0023159 -0.0005028 0.0004989 -0.0006731
472.8227900 0.0098729 -0.0021476 0.0021180 -0.0025323
151.7107500 0.0352195 -0.0077942 0.0077784 -0.0109003
53.9187460 0.1041938 -0.0237634 0.0236328 -0.0277807
20.6593110 0.2412741 -0.0600235 0.0616306 -0.0958713
8.3839760 0.3840174 -0.1153985 0.1189680 -0.1247806
3.5770150 0.3082371 -0.1539009 0.1880621 -0.3932460
1.5471180 0.0683055 -0.0145946 -0.0540304 0.6796004
0.6130130 0.0007782 0.3895849 -0.9814137 1.1978690
0.2460680 0.0009905 0.5397291 -0.1096758 -1.8979520
0.0990870 -0.0000893 0.1884060 0.8847356 -0.0044614
0.0346800 0.0000471 0.0258575 0.2964983 1.0142148
C P
83.3331550 0.0012241 -0.0011444 0.0014669
19.5576110 0.0094389 -0.0089796 0.0144553
6.0803650 0.0417744 -0.0378456 0.0466373
2.1793170 0.1318330 -0.1292708 0.2366537
0.8651500 0.2789119 -0.3784022 0.6088734
0.3619440 0.3668663 -0.2692137 -0.3917793
0.1547400 0.2790591 0.2917542 -0.8700229
0.0654290 0.1380481 0.5436698 0.4200505
0.0229000 0.0341950 0.2628308 0.5799497
C D
1.9000000 0.0987312 -0.1455013
0.6650000 0.4529661 -0.5076809
0.2327500 0.4362457 -0.1015630
0.0814630 0.2719250 0.9251922
end
basis "N_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
N S
74761.7150000 0.0000502 -0.0000112 0.0000097 -0.0000121
11123.6540000 0.0003946 -0.0000878 0.0000765 -0.0000903
2512.6857000 0.0020885 -0.0004667 0.0004048 -0.0005179
703.7772900 0.0089079 -0.0019931 0.0017398 -0.0020046
225.4787900 0.0320884 -0.0073033 0.0063456 -0.0083600
79.6158100 0.0974474 -0.0228259 0.0201405 -0.0227440
30.2372830 0.2317895 -0.0592207 0.0524031 -0.0744866
12.2636220 0.3776911 -0.1156121 0.1066517 -0.1108600
5.2650860 0.3187917 -0.1565083 0.1583388 -0.2983389
2.3334710 0.0823782 -0.0231058 -0.0050051 0.3212822
0.9018560 0.0027905 0.3756476 -0.8418720 1.1710298
0.3583360 0.0002465 0.5457653 -0.1590563 -0.8649562
0.1410930 -0.0000289 0.2103543 0.5912026 -1.2237930
0.0493830 0.0000097 0.0127895 0.5766053 1.4445805
N P
126.6665700 0.0011423 -0.0009565 0.0014201
29.8373890 0.0089591 -0.0075763 0.0125439
9.3940380 0.0405375 -0.0336947 0.0509913
3.4051040 0.1294901 -0.1133437 0.2057118
1.3500000 0.2767808 -0.3055498 0.5452041
0.5576960 0.3688889 -0.2733953 -0.1522542
0.2324490 0.2934619 0.2019252 -0.8377166
0.0942640 0.1284683 0.4925344 0.0496595
0.0329920 0.0390586 0.4098012 0.7459441
N D
2.7500000 0.12053068 -0.1733321
0.9625000 0.50760685 -0.4739903
0.3368750 0.44539556 0.0367881
0.1179060 0.15876917 0.89316126
end
basis "O_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
O S
105374.9500000 0.0000459 -0.0000105 0.0000090 -0.0000109
15679.2400000 0.0003607 -0.0000825 0.0000705 -0.0000822
3534.5447000 0.0019198 -0.0004412 0.0003757 -0.0004675
987.3651600 0.0082067 -0.0018864 0.0016146 -0.0018465
315.9787500 0.0297257 -0.0069540 0.0059340 -0.0075585
111.6542800 0.0904558 -0.0217208 0.0187866 -0.0210868
42.6994510 0.2174054 -0.0568513 0.0494683 -0.0667511
17.3955960 0.3687657 -0.1139635 0.1030399 -0.1093673
7.4383090 0.3372798 -0.1620201 0.1620586 -0.2731431
3.2228620 0.0967505 -0.0333800 0.0009367 0.2097137
1.2538770 0.0025674 0.3655068 -0.8224251 1.2034807
0.4951550 0.0013746 0.5520031 -0.1017902 -0.6774694
0.1916650 -0.0001410 0.2236393 0.4253939 -1.4298840
0.0670830 0.0000683 0.0065745 0.6877028 1.4891068
O P
200.0000000 0.0008933 -0.0008384 0.0012618
46.5333670 0.0073690 -0.0068491 0.0111628
14.6218090 0.0349392 -0.0328505 0.0518316
5.3130640 0.1152985 -0.1100060 0.1978845
2.1025250 0.2583231 -0.3135263 0.5707652
0.8502230 0.3696231 -0.3196011 -0.1789291
0.3375970 0.3238789 0.2217243 -0.8982077
0.1288920 0.1467989 0.5622616 0.2666643
0.0451120 0.0336127 0.3013251 0.6258994
O D
3.7500000 0.1284934 -0.2182055
1.3125000 0.5211884 -0.4817695
0.4593750 0.4345784 0.1357595
0.1607810 0.1457409 0.8297734
end
basis "F_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
F S
103109.4600000 0.0000637 -0.0000148 0.0000151 -0.0000154
15281.0070000 0.0005028 -0.0001172 0.0001187 -0.0001160
3441.5392000 0.0026677 -0.0006239 0.0006363 -0.0006596
967.0948300 0.0112003 -0.0026280 0.0026599 -0.0025500
314.0353400 0.0390980 -0.0093503 0.0096068 -0.0102361
113.4423000 0.1122657 -0.0278490 0.0284336 -0.0267629
44.6447270 0.2472042 -0.0676880 0.0719831 -0.0829345
18.9428740 0.3680345 -0.1230542 0.1310393 -0.1141649
8.5327430 0.2908617 -0.1522180 0.2031617 -0.3160866
3.9194010 0.0781024 -0.0075794 -0.0915990 0.4487239
1.5681570 0.0035403 0.3759313 -1.0070250 1.1605351
0.6232900 0.0009157 0.5438482 0.0174627 -1.3695700
0.2408610 0.0000765 0.2127746 0.7490027 -0.6041401
0.0843010 0.0000205 0.0066422 0.3447692 1.2967102
F P
245.3302900 0.0009880 -0.0009793 0.0014003
56.9190050 0.0082911 -0.0083410 0.0135623
17.6045680 0.0407390 -0.0407457 0.0606052
6.2749950 0.1353304 -0.1455266 0.2678220
2.4470300 0.2809637 -0.3556275 0.5818369
0.9950600 0.3588351 -0.2537163 -0.4280396
0.4039730 0.3038112 0.2808700 -0.7991571
0.1548100 0.1389379 0.5652035 0.4685214
0.0541840 0.0258186 0.2323708 0.4862441
F D
5.0000000 0.1303559 -0.2833655
1.7500000 0.5255055 -0.5329589
0.6125000 0.4421640 0.3393474
0.2143750 0.1232747 0.6772189
end
basis "Ne_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (14s,9p,4d) -> [4s,3p,2d]
Ne S
166165.0800000 0.0000472 -0.0000111 0.0000138 -0.0000134
23107.5240000 0.0004007 -0.0000942 0.0001155 -0.0001015
5060.1539000 0.0021932 -0.0005180 0.0006492 -0.0006547
1384.6123000 0.0095876 -0.0022665 0.0027632 -0.0023205
436.5125800 0.0350734 -0.0084593 0.0107336 -0.0113825
153.4714800 0.1046517 -0.0260486 0.0318325 -0.0253425
59.3890870 0.2377123 -0.0653597 0.0871960 -0.1058383
24.8619670 0.3696061 -0.1222657 0.1529811 -0.0983722
11.0157040 0.3061609 -0.1585710 0.2847979 -0.5230270
4.9651750 0.0841985 -0.0060287 -0.1929549 1.1226234
1.9365030 0.0037035 0.3828957 -1.3225880 0.4901401
0.7657280 0.0009654 0.5388649 0.4901279 -1.7379050
0.2955380 0.0000540 0.2114487 0.7546175 0.3977872
0.1034380 0.0000268 0.0028049 0.0613671 0.8900413
Ne P
234.9450000 0.0015826 -0.0022102 0.0033989
55.0773850 0.0125767 -0.0185114 0.0363047
17.3895490 0.0569865 -0.0815212 0.1439289
6.3895370 0.1681230 -0.2923570 0.7336464
2.5420820 0.3073860 -0.5403060 -0.1076693
1.0337640 0.3583112 0.0915155 -1.2143150
0.4187880 0.2786938 0.6090880 0.6410833
0.1646270 0.0952111 0.2435274 0.3568617
0.0576190 0.0021020 0.0071303 0.0189501
Ne D
6.4200000 0.1370856 -0.4204726
2.2470000 0.5447100 -0.5592957
0.7864500 0.4497274 0.7000099
0.2752575 0.0653709 0.3390023
end
basis "Na_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
Na S
138773.7200000 0.00007636 -0.00001870 0.00000255 -0.00000230 0.00000364
20325.8990000 0.00052939 -0.00012910 0.00001760 -0.00001600 0.00002582
5878.6049000 0.00183722 -0.00045110 0.00006160 -0.00005530 0.00008615
2015.4373000 0.00653431 -0.00159820 0.00021769 -0.00019860 0.00032753
739.6265800 0.02092231 -0.00521350 0.00071184 -0.00063400 0.00100249
280.8211600 0.06426610 -0.01627270 0.00221369 -0.00199710 0.00347727
108.7150100 0.17089923 -0.04645830 0.00632867 -0.00546590 0.00977528
42.6015720 0.35610342 -0.11144450 0.01509121 -0.01276240 0.02880208
16.8298170 0.40213461 -0.18537340 0.02530901 -0.01876960 0.05266945
6.6864486 0.12746393 -0.06005440 0.00808949 -0.00747550 0.02852077
2.6674877 0.00061064 0.35924086 -0.05305070 0.03897469 -0.18124290
1.0674621 0.00338457 0.57207971 -0.11164110 0.08327536 -0.14683560
0.4281891 -0.00132870 0.22321420 -0.13831340 0.20560497 -0.33984270
0.1720801 0.00085748 -0.00502860 -0.02990100 -0.04683150 0.65955083
0.0692588 -0.00047610 0.00595957 0.44900485 -0.79823140 1.8591377
0.0279092 0.00022186 -0.00253770 0.47484493 -0.57595290 -3.5576120
0.0111633 -0.00006380 0.00078635 0.22905052 1.4408654 1.8865531
Na P
383.7917200 0.00102867 -0.00011860 0.00015162 -0.00018580
94.3980720 0.00743093 -0.00086340 0.00110681 -0.00115460
32.3615070 0.03273646 -0.00379970 0.00487773 -0.00606080
12.0543520 0.11687036 -0.01384260 0.01792042 -0.01828510
4.6417186 0.27753763 -0.03315040 0.04350073 -0.05598100
1.8172876 0.39800015 -0.04899740 0.06554272 -0.05672000
0.7182712 0.32331086 -0.04658270 0.07245938 -0.15067210
0.2855803 0.09433492 -0.03024570 0.09073829 -0.00335500
0.1139947 0.00109373 0.22294313 -0.76763740 1.5488268
0.0456292 0.00178158 0.50923252 -0.39771490 -1.8994640
0.0183010 -0.00069800 0.37196823 0.92303779 0.39892154
0.0073204 0.00022539 0.04475107 0.17065606 0.64929030
Na D
0.8626036 0.02177426 -0.01348600
0.3451418 -0.00721860 -0.00299870
0.1380969 0.33517471 -0.46667530
0.0552548 0.36379749 -0.62374900
0.0221019 0.49254995 1.1090949
end
basis "Mg_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
Mg S
169973.8700000 0.00007417 -0.00001880 0.00000379 -0.00000440 0.00000684
24699.0660000 0.00051736 -0.00013060 0.00002638 -0.00003080 0.00004631
7175.4851000 0.00177276 -0.00045010 0.00009109 -0.00010460 0.00016849
2478.7920000 0.00623864 -0.00157940 0.00031906 -0.00037490 0.00054725
917.7325900 0.01976587 -0.00509070 0.00103163 -0.00118030 0.00193137
351.7514000 0.06017463 -0.01575210 0.00318903 -0.00375480 0.00545737
137.5155700 0.16016295 -0.04484030 0.00913931 -0.01046200 0.01729461
54.4302860 0.33917581 -0.10853870 0.02227591 -0.02638960 0.03812473
21.7225690 0.40883352 -0.18759800 0.03965557 -0.04506790 0.07914147
8.7194484 0.15183413 -0.08683860 0.01868253 -0.02557030 0.01594961
3.5147166 0.00195927 0.33464216 -0.08001640 0.10765675 -0.13968240
1.4212132 0.00418518 0.59813818 -0.18827570 0.21164824 -0.53435960
0.5760765 -0.00187660 0.23180428 -0.21162620 0.43129749 -0.28133200
0.2339525 0.00120338 -0.00693860 0.14066560 -0.96823710 3.0868468
0.0951560 -0.00067450 0.00680179 0.68477064 -0.97343960 -3.5376010
0.0387510 0.00031460 -0.00280300 0.34545022 1.4680586 1.0258502
0.0155004 -0.00008880 0.00083003 0.00874972 0.09800990 0.56587909
Mg P
557.1307800 0.00079833 -0.00016120 0.00013230 -0.00021600
135.4838800 0.00589231 -0.00119310 0.00094881 -0.00048420
47.2129580 0.02583591 -0.00524640 0.00431193 -0.00750940
18.0009550 0.09406296 -0.01931180 0.01513244 -0.00373040
7.1146607 0.24134480 -0.05049450 0.04187188 -0.07988840
2.8630240 0.38746464 -0.08296280 0.06595574 0.01126479
1.1640185 0.35595067 -0.08827490 0.09294055 -0.56057880
0.4763047 0.12288168 -0.03970790 0.05017503 0.66659154
0.1957356 0.00380787 0.42165449 -0.75622220 1.2375291
0.0806783 0.00230283 0.58978450 -0.18127870 -2.3674500
0.0333266 -0.00085890 0.10380275 1.0389702 1.2973603
0.0133306 0.00027579 0.00502440 0.09524704 0.07151495
Mg D
1.0445644 0.01605667 -0.04289690
0.4857473 0.02264646 0.18907793
0.2258841 0.46449386 0.77129122
0.1050415 0.47219231 -0.32119970
0.0420166 0.16336646 -0.76069020
end
basis "Al_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
Al S
208459.4900000 0.00007078 -0.00001840 0.00000432 -0.00000430 0.00000648
29971.5980000 0.00049759 -0.00012920 0.00003029 -0.00003050 0.00004502
8764.4565000 0.00167444 -0.00043710 0.00010265 -0.00010220 0.00015532
3060.7073000 0.00580246 -0.00151200 0.00035421 -0.00035890 0.00052217
1147.4963000 0.01811648 -0.00479430 0.00112743 -0.00111920 0.00171468
445.7559500 0.05440537 -0.01462910 0.00343446 -0.00348670 0.00506469
176.7064200 0.14492054 -0.04143990 0.00980341 -0.00974050 0.01501684
70.9436200 0.31321200 -0.10118870 0.02408671 -0.02459030 0.03577722
28.7240000 0.41334250 -0.18447700 0.04527494 -0.04498180 0.07132737
11.6989230 0.19059653 -0.12273700 0.03095121 -0.03404100 0.04282415
4.7853697 0.00707487 0.27348316 -0.07575180 0.08910950 -0.13355890
1.9637518 0.00484032 0.61530733 -0.22480450 0.22809994 -0.44484980
0.8078594 -0.00233010 0.28146024 -0.25485420 0.38525013 -0.52149340
0.3329906 0.00153518 -0.00503600 0.20149503 -0.80088860 2.9480591
0.1374693 -0.00086880 0.00796206 0.68310534 -0.99962600 -2.5769960
0.0568238 0.00040223 -0.00353640 0.30782923 1.1980110 -0.19367300
0.0227295 -0.00011120 0.00100247 0.02408008 0.36451428 1.1061036
Al P
677.7645800 0.00079717 -0.00013730 0.00015515 -0.00016860
164.8344200 0.00589941 -0.00101230 0.00113147 -0.00108570
57.6834240 0.02586307 -0.00449520 0.00508163 -0.00558830
22.1086740 0.09471373 -0.01657140 0.01841598 -0.01713210
8.7877514 0.24484796 -0.04414490 0.05014804 -0.05622460
3.5570874 0.39837993 -0.07248030 0.08138367 -0.07224890
1.4548780 0.35294610 -0.07465500 0.09799899 -0.16960580
0.5989363 0.10280005 0.01880214 -0.01844020 0.10547020
0.2476373 0.00234580 0.27739515 -0.62774810 1.0958721
0.1026995 0.00175805 0.44207475 -0.24598520 -0.80230420
0.0426853 -0.00053410 0.29055057 0.35129892 -0.92384590
0.0170741 0.00019528 0.16625332 0.65543563 1.1608148
Al D
1.2673144 0.01856849 -0.00676530
0.5095130 0.11745821 0.20578256
0.2048453 0.50149748 0.54053298
0.0823563 0.37968233 -0.08920980
0.0329425 0.20021391 -0.87110670
end
basis "Si_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
Si S
250095.9700000 0.00006815 -0.00001820 0.00000470 -0.00000490 0.00000688
35803.2000000 0.00048017 -0.00012780 0.00003305 -0.00003480 0.00004735
10522.4830000 0.00159626 -0.00042650 0.00011064 -0.00011490 0.00016522
3701.7745000 0.00547507 -0.00146180 0.00037778 -0.00040070 0.00053088
1399.3933000 0.01693706 -0.00458450 0.00119120 -0.00123290 0.00179852
548.3889500 0.05041784 -0.01387010 0.00359228 -0.00382010 0.00503523
219.3626900 0.13450267 -0.03917820 0.01024273 -0.01061380 0.01559960
88.8822590 0.29476401 -0.09635060 0.02530364 -0.02708780 0.03568620
36.3233770 0.41279726 -0.18176200 0.04932521 -0.05122020 0.07863781
14.9334630 0.21885760 -0.14523390 0.04049616 -0.04663010 0.04948931
6.1663485 0.01352631 0.22989807 -0.06985640 0.09190140 -0.11137450
2.5545565 0.00478761 0.62379847 -0.25411200 0.26901327 -0.55229290
1.0609507 -0.00235090 0.31543582 -0.28611330 0.46077703 -0.38840900
0.4415024 0.00157700 -0.00276260 0.24639415 -1.0562010 2.9534782
0.1840168 -0.00091180 0.00903722 0.68019181 -0.78471120 -2.8556020
0.0767962 0.00041644 -0.00390620 0.28966706 1.2042630 0.09215286
0.0307185 -0.00011400 0.00111144 0.02414823 0.29679859 1.0348260
Si P
843.5338200 0.00074369 -0.00015740 0.00016602 -0.00019250
204.9072600 0.00552015 -0.00116560 0.00119789 -0.00115190
72.2487870 0.02411287 -0.00515290 0.00545750 -0.00647660
27.9613650 0.08883573 -0.01917230 0.01962832 -0.01827540
11.2322820 0.23494251 -0.05231320 0.05586579 -0.06800600
4.5969373 0.39732250 -0.09000870 0.09197956 -0.07758320
1.9014833 0.36181185 -0.09250120 0.11503921 -0.21432990
0.7917828 0.10524773 0.03870909 -0.06483660 0.25572048
0.3311662 0.00256555 0.34152769 -0.68318220 1.0777334
0.1389423 0.00177329 0.46110561 -0.16360950 -1.2446840
0.0584257 -0.00045410 0.25855921 0.61750164 -0.38355030
0.0233703 0.00017881 0.07566560 0.44097775 1.0225198
Si D
2.0105333 0.02221051 -0.00195270
0.7910981 0.10356980 0.15356092
0.3112787 0.50813164 0.48959332
0.1224809 0.35117535 0.11387560
0.0489924 0.25071127 -0.98489900
end
basis "P_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
P S
296647.5500000 0.00006562 -0.00001780 0.00000495 -0.00000380 0.00000594
42380.0300000 0.00046254 -0.00012560 0.00003483 -0.00002680 0.00004144
12503.8560000 0.00152412 -0.00041530 0.00011560 -0.00008660 0.00013959
4422.4937000 0.00518926 -0.00141400 0.00039175 -0.00030500 0.00046280
1681.8478000 0.01595159 -0.00440030 0.00122727 -0.00091310 0.00148861
663.2149000 0.04720087 -0.01323730 0.00367506 -0.00287280 0.00434089
267.0058500 0.12619981 -0.03733840 0.01047976 -0.00779880 0.01277688
108.8959200 0.27982529 -0.09244400 0.02602575 -0.02049300 0.03096216
44.7973140 0.41030382 -0.17908160 0.05218594 -0.03865600 0.06543104
18.5403120 0.24188220 -0.16174870 0.04842224 -0.04197400 0.05707014
7.7070995 0.02071709 0.19399810 -0.06270700 0.06559604 -0.09386140
3.2143750 0.00443622 0.62785121 -0.27648210 0.19549449 -0.41005510
1.3440127 -0.00216870 0.34320722 -0.31132840 0.38636227 -0.48607910
0.5630870 0.00148760 -0.00010200 0.27584791 -0.75348860 1.95041420
0.2362870 -0.00087720 0.00993085 0.67745539 -0.54814350 -0.29309150
0.0992811 0.00039698 -0.00418080 0.28560830 0.26985002 -2.30754900
0.0397124 -0.00010790 0.00119275 0.01675006 0.97010724 1.77847660
P P
1018.4122000 0.00071159 -0.00016880 0.00015264 -0.00022110
247.3982000 0.00528387 -0.00125010 0.00110387 -0.00137890
87.7904820 0.02297828 -0.00550960 0.00500340 -0.00741670
34.2486000 0.08494327 -0.02057220 0.01814153 -0.02236340
13.8770140 0.22803285 -0.05717830 0.05241729 -0.07944690
5.7303098 0.39658377 -0.10153640 0.08911554 -0.10183150
2.3920068 0.36766734 -0.10487000 0.10677427 -0.22045860
1.0052767 0.10640781 0.05753445 -0.07211440 0.35066535
0.4243929 0.00281028 0.37524649 -0.60909640 0.97783112
0.1797306 0.00165268 0.45668244 -0.16157330 -1.1218990
0.0762910 -0.00040110 0.22572156 0.54191860 -0.50591410
0.0305164 0.00016315 0.06188888 0.53980064 1.0263412
P D
2.7201853 0.02567866 -0.01281640
1.0722222 0.12037513 0.17873934
0.4226405 0.55955359 0.50423470
0.1665933 0.37100935 -0.11770020
0.0666373 0.12126366 -0.88859820
end
basis "S_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
S S
346348.2300000 0.00006370 -0.00001760 0.00000516 -0.00000380 0.00000585
49391.1460000 0.00044935 -0.00012410 0.00003629 -0.00002730 0.00004096
14610.9900000 0.00147142 -0.00040760 0.00011970 -0.00008760 0.00013668
5187.2095000 0.00498429 -0.00138200 0.00040336 -0.00030730 0.00045296
1980.9676000 0.01525241 -0.00427630 0.00125841 -0.00091510 0.00144216
784.6313900 0.04494424 -0.01281620 0.00374805 -0.00286710 0.00420970
317.3277900 0.12035338 -0.03610970 0.01069509 -0.00777990 0.01231522
130.0197600 0.26908335 -0.08987260 0.02665475 -0.02053900 0.03016574
53.7382080 0.40722490 -0.17728880 0.05454724 -0.03956760 0.06449660
22.3458960 0.25831856 -0.17312010 0.05462756 -0.04600480 0.06268013
9.3332512 0.02714669 0.16887115 -0.05692420 0.06098330 -0.08761680
3.9111868 0.00400872 0.63115534 -0.29658550 0.20575809 -0.39434690
1.6432066 -0.00192710 0.36103178 -0.32932730 0.40570893 -0.55180690
0.6917456 0.00134644 0.00184135 0.30470795 -0.81899290 1.99993610
0.2916736 -0.00081150 0.01069710 0.67383630 -0.44471340 -0.27829840
0.1231441 0.00036382 -0.00432300 0.27748421 0.18735812 -2.35282500
0.0492576 -0.00009870 0.00124248 0.01304772 1.00722580 1.79232710
S P
1129.1269000 0.00077145 -0.00019700 0.00018333 -0.00028000
274.0351500 0.00572945 -0.00146240 0.00130515 -0.00172590
97.4025840 0.02477182 -0.00640040 0.00600239 -0.00940080
38.0855180 0.09109122 -0.02387630 0.02129088 -0.02797840
15.4710330 0.24064577 -0.06532010 0.06221627 -0.10067960
6.4056590 0.40976882 -0.11476930 0.09978781 -0.11767160
2.6812828 0.35226804 -0.10657020 0.11944864 -0.25665430
1.1300050 0.08382797 0.11048130 -0.15959890 0.68243796
0.4783995 0.00271787 0.41795827 -0.67011450 0.66515564
0.2031805 0.00078655 0.42517813 0.01331064 -1.44513800
0.0864923 0.00011535 0.19228231 0.64871747 0.12745221
0.0345969 0.00003404 0.04207771 0.37095119 0.77294449
S D
3.0053679 0.03293922 -0.03191870
1.2172976 0.16386221 0.29392107
0.4930556 0.58677406 0.46210890
0.1997078 0.31916052 -0.32360540
0.0798831 0.08508563 -0.75561170
end
basis "Cl_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
Cl S
399432.4700000 0.00006215 -0.00001740 0.00000531 -0.00000470 0.00000595
56908.8330000 0.00043838 -0.00012290 0.00003739 -0.00003370 0.00004122
16874.7690000 0.00142781 -0.00040130 0.00012271 -0.00010830 0.00013955
6010.0278000 0.00481620 -0.00135560 0.00041159 -0.00037410 0.00044686
2303.2830000 0.01468157 -0.00417440 0.00127960 -0.00112330 0.00146844
915.6599400 0.04311398 -0.01247260 0.00379416 -0.00346090 0.00411004
371.7200900 0.11558388 -0.03510470 0.01083171 -0.00951860 0.01251189
152.8910900 0.26016348 -0.08775020 0.02707379 -0.02486630 0.02954625
63.4363030 0.40382380 -0.17564250 0.05631797 -0.04964540 0.06763368
26.4817230 0.27179877 -0.18206990 0.05980454 -0.05901320 0.06396442
11.1041120 0.03338125 0.14753370 -0.05113350 0.06729192 -0.07622940
4.6716289 0.00356211 0.63295111 -0.31267210 0.26850578 -0.44555880
1.9704520 -0.00165600 0.37614178 -0.34374380 0.51536265 -0.53191500
0.8327946 0.00117962 0.00380802 0.32577967 -1.11610500 2.38922930
0.3525409 -0.00073110 0.01133746 0.66892575 -0.52914520 -1.29926400
0.1494341 0.00032425 -0.00444450 0.27170146 0.76655700 -1.50478700
0.0597736 -0.00008790 0.00129047 0.01386816 0.59696595 1.65737770
Cl P
1288.9716000 0.00078181 -0.00021070 0.00020575 -0.00031720
312.2443000 0.00581729 -0.00157040 0.00146090 -0.00194620
111.3463400 0.02503057 -0.00683040 0.00673436 -0.01067180
43.7360870 0.09188004 -0.02552010 0.02376316 -0.03157490
17.8565240 0.24258072 -0.06974890 0.07010553 -0.11574860
7.4327659 0.41394424 -0.12387560 0.11161894 -0.12908650
3.1282538 0.34789086 -0.10851620 0.12978530 -0.27649330
1.3257214 0.07717314 0.13894281 -0.23354130 0.89183689
0.5644191 0.00312835 0.42954359 -0.67189630 0.41342424
0.2410741 0.00050049 0.40829131 0.10952051 -1.53837700
0.1032089 0.00034786 0.18156256 0.66424757 0.46781029
0.0412836 -0.00002380 0.03396053 0.30179468 0.59904463
Cl D
3.6204561 0.03682298 -0.04843800
1.4775717 0.17638808 0.39297464
0.6030230 0.59139283 0.47951806
0.2461043 0.30996037 -0.56212450
0.0984417 0.06672018 -0.56257760
end
basis "Ar_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,5d) -> [5s,4p,2d]
Ar S
455476.7700000 0.00006096 -0.00001730 0.00000544 -0.00000530 0.00000579
64817.7430000 0.00043020 -0.00012220 0.00003829 -0.00003750 0.00003978
19256.9870000 0.00139466 -0.00039690 0.00012513 -0.00012020 0.00013641
6877.0073000 0.00468779 -0.00133670 0.00041795 -0.00041340 0.00042380
2643.4877000 0.01424066 -0.00409860 0.00129572 -0.00123820 0.00143205
1054.2375000 0.04169365 -0.01221340 0.00382578 -0.00379760 0.00386068
429.3712200 0.11183053 -0.03433220 0.01092652 -0.01045540 0.01216691
177.1885900 0.25298878 -0.08610070 0.02735689 -0.02735260 0.02778303
73.7639450 0.40044790 -0.17427680 0.05765806 -0.05546770 0.06724781
30.8970070 0.28245090 -0.18902660 0.06394978 -0.06865230 0.06200867
12.9994820 0.03906305 0.13009718 -0.04572820 0.07055596 -0.06041520
5.4876793 0.00314565 0.63399171 -0.32577250 0.30115546 -0.46387010
2.3225716 -0.00139160 0.38815020 -0.35331040 0.61789886 -0.49311320
0.9849807 0.00101034 0.00573222 0.33817566 -1.4337740 2.41394970
0.4183973 -0.00064850 0.01193554 0.66223091 -0.27094710 -1.53597500
0.1779594 0.00028402 -0.00449410 0.27636906 0.77596409 -1.27729400
0.0711838 -0.00007710 0.00131952 0.00949692 0.50334371 1.63788950
Ar P
1462.4962000 0.00078756 -0.00022120 0.00029752 -0.00045430
354.0673100 0.00586048 -0.00165140 0.00201545 -0.00318150
126.6977900 0.02510137 -0.00713990 0.00979652 -0.01511580
49.9890950 0.09200774 -0.02671710 0.03265686 -0.05279920
20.5092950 0.24317197 -0.07307220 0.10366041 -0.17027200
8.5804641 0.41674542 -0.13132950 0.14799999 -0.23127500
3.6301049 0.34542045 -0.10964210 0.20744830 -0.20352810
1.5465280 0.07305360 0.16048636 -0.50796850 1.7452925
0.6619369 0.00294397 0.43595556 -0.80424020 -1.3963030
0.2842428 -0.00023940 0.40458441 0.69669502 -0.47271850
0.1223463 0.00028995 0.17125106 0.46331690 0.89125570
0.0489385 -0.00009340 0.01351308 0.04908714 0.06889766
Ar D
4.3288417 0.04003444 -0.05753400
1.7742302 0.18334334 0.42320227
0.7271906 0.59072873 0.45075094
0.2980482 0.30437283 -0.56963190
0.1192193 0.06258812 -0.55102580
end
basis "K_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,4d) -> [6s,5p,3d]
K S
491258.4900000 0.00005842 -0.0000207 0.00000435 -0.0000010 0.00000164 -0.0000089
73596.2600000 0.00045381 -0.0001607 0.00003401 -0.0000077 0.00001315 -0.0000665
16749.0850000 0.00237837 -0.0008429 0.00017722 -0.0000395 0.00006615 -0.0003696
4743.0646000 0.00992078 -0.0035360 0.00075221 -0.0001711 0.00029351 -0.0014165
1546.5723000 0.03480238 -0.0125704 0.00265519 -0.0005879 0.00097189 -0.0054610
557.6103400 0.10256352 -0.0384843 0.00837390 -0.0019141 0.00326796 -0.0135848
216.6355200 0.23961148 -0.0980150 0.02156418 -0.0047068 0.00742939 -0.0363913
88.9766030 0.38126993 -0.1925852 0.04665380 -0.0107376 0.01770685 -0.0301153
37.7066700 0.29621852 -0.2174858 0.05565267 -0.0112839 0.01480930 -0.0547416
14.6227490 0.06375196 0.09256514 -0.0247979 0.00231784 0.00460019 0.06700469
6.7469665 0.02601417 0.58909472 -0.2772208 0.06582098 -0.1198318 -0.0352794
3.0346252 0.02795313 0.47571709 -0.3324677 0.05481428 -0.0749382 1.2011223
0.90298592 0.00130668 0.00807837 0.50767943 -0.0742596 0.09938682 -3.3508210
0.37318822 -0.00014920 -0.0511821 0.70161851 -0.3229976 0.64446308 2.7927007
0.06155351 0.00000326 -0.0017437 0.07043030 0.09186196 -1.9632400 -0.4306454
0.02553669 -0.00000220 0.00060097 -0.0596924 0.93438734 0.95293980 -0.6423106
0.01021330 0.00000059 -0.0001504 0.00948955 0.06211051 0.61563072 0.70496631
K P
1189.7405000 0.00141380 -0.0003330 0.00006492 -0.0001030 0.00026569
287.1083100 0.01038087 -0.0024926 0.00048585 -0.0007411 0.00250941
100.9108100 0.04474237 -0.0107684 0.00209050 -0.0033271 0.00833263
38.9631650 0.15406934 -0.0390656 0.00755029 -0.0113904 0.04065920
15.6207040 0.35465661 -0.0928555 0.01777551 -0.0282885 0.06909479
6.3813400 0.45431722 -0.1340162 0.02546473 -0.0362870 0.17159295
2.6350500 0.19116706 0.03118623 -0.0049659 -0.0020833 -0.1983107
1.0954230 -0.0186247 0.40666025 -0.0685490 0.12037081 -0.0311631
0.45742400 -0.0279053 0.49596210 -0.0948197 0.10952669 -1.3896970
0.19160900 -0.0146053 0.20243950 -0.0725824 0.41463187 2.6727625
0.06706320 0.00018929 0.00793367 0.20338465 -1.8130540 -1.7586280
0.02347210 -0.0002814 0.00119087 0.87327808 1.2701316 0.61694169
K D
0.09333000 0.50545552 -1.1339690 0.97707492
0.03733200 0.57601816 0.89460794 -1.9623690
0.01493280 0.02038626 0.42432475 1.8848701
0.00597300 -0.0488848 -0.1489224 -0.3578483
end
basis "Ca_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (17s,12p,4d) -> [6s,5p,3d]
Ca S
542844.5600000 0.00005841 -0.0000211 0.00000685 -0.0000015 0.00000168 -0.0000040
81324.5570000 0.00045377 -0.0001637 0.00005340 -0.0000117 0.00001293 -0.0000276
18507.9060000 0.00237823 -0.0008589 0.00027903 -0.0000607 0.00006896 -0.0001726
5241.1394000 0.00991905 -0.0036019 0.00117888 -0.0002590 0.00028359 -0.0005702
1708.9893000 0.03479574 -0.0127995 0.00417698 -0.0009072 0.00104107 -0.0027463
616.1892600 0.10249859 -0.0391294 0.01303884 -0.0028805 0.00311564 -0.0057374
239.4285400 0.23924588 -0.0993655 0.03357530 -0.0072985 0.00852796 -0.0244603
98.3745810 0.37922037 -0.1936687 0.07046608 -0.0158860 0.01668291 -0.0237131
41.7141830 0.29253681 -0.2151588 0.08285525 -0.0179913 0.02303530 -0.0914786
16.0940790 0.06468846 0.09713469 -0.0413350 0.00742164 -0.0174277 0.16250618
7.4670486 0.03281779 0.56572226 -0.3680599 0.09616220 -0.0875810 -0.0727302
3.3785876 0.03199147 0.41996510 -0.3885771 0.09549962 -0.1461187 0.81888116
1.0299133 0.00254060 0.06391161 0.59698724 -0.1828193 0.32722133 -2.3384900
0.42260000 0.00098313 0.02369149 0.64234271 -0.4125599 0.36853705 1.9343554
0.06783130 0.00005600 0.00332540 0.03054920 0.70539294 -2.3437930 0.21528538
0.02752130 -0.00003000 -0.0022266 -0.0161582 0.47715882 2.2431582 -1.8633400
0.01100704 0.00000915 0.00073373 0.00502950 -0.0170617 -0.1303073 1.6668265
Ca P
1402.4271000 0.00127432 -0.0004240 0.00010198 -0.0001083 0.00018813
338.5593900 0.00936449 -0.0031609 0.00076323 -0.0008870 0.00197915
119.9892500 0.04001879 -0.0135403 0.00326097 -0.0034027 0.00557656
46.8099360 0.13890894 -0.0489424 0.01187257 -0.0138978 0.03155397
18.9761910 0.32858814 -0.1190773 0.02887702 -0.0295265 0.04521323
7.8418350 0.44618186 -0.1775917 0.04384101 -0.0560399 0.15212192
3.2763530 0.21822676 -0.0069946 -0.0020052 0.02197499 -0.1605925
1.3782930 0.01508472 0.41010521 -0.1153319 0.07370106 0.11878904
0.58247500 0.00741586 0.51830550 -0.1724895 0.35745642 -1.6159110
0.24694600 -0.0004502 0.18538460 -0.0890756 -0.1320833 2.9002155
0.08643110 0.00070335 0.00656569 0.69200083 -1.3099260 -2.1274570
0.03025090 -0.0002064 0.00061610 0.45318416 1.3511846 0.86987929
Ca D
0.39250000 0.09888404 -0.0644803 1.0290531
0.15700000 0.35400289 -1.1584530 -0.5610936
0.06280000 0.60583332 0.93993886 -0.6524638
0.02512000 0.09979140 0.24451693 0.91827402
end
basis "Sc_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Sc S
2715278.0000000 0.0000090 -0.0000026 0.0000009 -0.0000002 0.0000003 -0.0000005
406598.4000000 0.0000703 -0.0000206 0.0000073 -0.0000018 0.0000026 -0.0000038
92530.0400000 0.0003694 -0.0001083 0.0000381 -0.0000094 0.0000134 -0.0000189
26207.9200000 0.0015573 -0.0004572 0.0001611 -0.0000397 0.0000578 -0.0000858
8549.4290000 0.0056382 -0.0016613 0.0005853 -0.0001442 0.0002037 -0.0002847
3085.9750000 0.0180645 -0.0053748 0.0018971 -0.0004669 0.0006854 -0.0010311
1203.1720000 0.0514455 -0.0156732 0.0055403 -0.0013666 0.0019141 -0.0026293
498.4869000 0.1270708 -0.0408387 0.0145393 -0.0035806 0.0053127 -0.0081465
216.7360000 0.2549055 -0.0918668 0.0330654 -0.0081804 0.0112847 -0.0150018
97.8747600 0.3601745 -0.1648338 0.0611512 -0.0151200 0.0230985 -0.0371952
45.2043300 0.2699414 -0.1809127 0.0702076 -0.0175994 0.0222344 -0.0235795
20.2118700 0.0616375 0.0516540 -0.0211135 0.0055080 0.0001243 -0.0227982
9.5747510 -0.0013701 0.5047500 -0.2706528 0.0700532 -0.1221890 0.2364863
4.5403460 0.0020534 0.5045812 -0.4405492 0.1231272 -0.1477969 0.1308505
1.9956870 -0.0009541 0.0939370 0.0628539 -0.0280459 -0.0347018 0.2384111
0.9422150 0.0004355 -0.0029708 0.7169126 -0.2441728 0.6462219 -1.7711660
0.4178450 -0.0001870 0.0024825 0.4428795 -0.3251997 0.1555692 1.2977682
0.0957610 0.0000967 -0.0008017 0.0233073 0.3583295 -2.2761670 3.2708298
0.0513510 -0.0000937 0.0007654 -0.0137221 0.6075220 1.1541231 -6.6504470
0.0238780 0.0000413 -0.0003371 0.0046301 0.2097175 0.7308993 4.2639247
0.0095510 -0.0000096 0.0000780 -0.0009669 0.0073593 0.1027599 -0.7124651
Sc P
4609.8850000 0.0001918 -0.0000645 0.0000189 -0.0000241 0.0000314
1092.1560000 0.0016801 -0.0005647 0.0001680 -0.0002160 0.0002819
354.3368000 0.0092753 -0.0031416 0.0009226 -0.0011749 0.0015307
134.8076000 0.0375290 -0.0128483 0.0038300 -0.0049286 0.0064337
56.6025800 0.1149024 -0.0405378 0.0119347 -0.0152035 0.0198190
25.3341000 0.2543925 -0.0928768 0.0279651 -0.0361671 0.0472648
11.7403300 0.3799166 -0.1476504 0.0435437 -0.0555018 0.0728437
5.5692590 0.3095556 -0.1128068 0.0352851 -0.0466614 0.0644011
2.5949580 0.0871398 0.1576162 -0.0616862 0.0872214 -0.1191742
1.1963510 0.0025610 0.4713696 -0.1580190 0.2226945 -0.3825440
0.5350590 0.0012268 0.4300995 -0.2229972 0.3619737 -0.3938980
0.2207760 -0.0004759 0.1018083 0.1584348 -0.8883579 2.1980040
0.0883100 0.0002264 -0.0018422 0.7024475 -0.4095998 -2.3969200
0.0353240 -0.0001110 0.0029025 0.2812042 0.9190593 0.8963610
0.0141300 0.0000347 -0.0007827 0.0134820 0.2131487 0.3514869
Sc D
110.2197000 0.0008259 -0.0007236 0.0008882 -0.0007975
32.8004100 0.0066811 -0.0058209 0.0072729 -0.0057483
12.3130000 0.0281594 -0.0247912 0.0305347 -0.0273494
5.0638190 0.0837259 -0.0737296 0.0926305 -0.0710894
2.2255470 0.1784011 -0.1578620 0.1989052 -0.1928455
0.9923430 0.2672948 -0.2208510 0.2656771 -0.1787391
0.4363610 0.3037322 -0.2096235 0.0901413 -0.0390972
0.1857050 0.2950185 0.0538654 -0.6584846 1.3740417
0.0734410 0.1990362 0.4382646 -0.3970143 -1.9858830
0.0293760 0.0988050 0.5100448 0.8953851 1.1614700
Sc F
2.8415000 0.0345776 -0.0957320
1.1263000 0.0978527 -0.2169838
0.4464000 0.3495356 -0.5764450
0.1769000 0.5449483 0.1468281
0.0701000 0.2305404 0.5750650
0.0278000 0.0309622 0.2099214
end
basis "Ti_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Ti S
3014643.0000000 0.0000089 -0.0000026 0.0000009 -0.0000002 0.0000003 -0.0000007
451432.9000000 0.0000693 -0.0000205 0.0000073 -0.0000018 0.0000026 -0.0000053
102733.8000000 0.0003644 -0.0001077 0.0000385 -0.0000095 0.0000135 -0.0000263
29098.1700000 0.0015364 -0.0004548 0.0001626 -0.0000401 0.0000587 -0.0001200
9492.3300000 0.0055628 -0.0016529 0.0005909 -0.0001458 0.0002057 -0.0003962
3426.3460000 0.0178286 -0.0053485 0.0019160 -0.0004727 0.0006977 -0.0014435
1335.8960000 0.0508118 -0.0156089 0.0055992 -0.0013822 0.0019315 -0.0036579
553.5026000 0.1257180 -0.0407222 0.0147171 -0.0036347 0.0054314 -0.0114497
240.6925000 0.2529935 -0.0918764 0.0335677 -0.0083071 0.0114025 -0.0209347
108.7293000 0.3595943 -0.1655028 0.0623753 -0.0154849 0.0239193 -0.0529136
50.2645700 0.2724695 -0.1836009 0.0724054 -0.0181067 0.0224097 -0.0331418
22.5800400 0.0635956 0.0477232 -0.0196954 0.0049579 0.0024417 -0.0357299
10.7143200 -0.0012245 0.5057851 -0.2781485 0.0727455 -0.1299470 0.3473759
5.0935460 0.0020117 0.5066198 -0.4477923 0.1246226 -0.1441239 0.1962175
2.2441830 -0.0009357 0.0946475 0.0757183 -0.0301251 -0.0426621 0.2160055
1.0595700 0.0004205 -0.0028028 0.7218245 -0.2547207 0.6877107 -2.5428950
0.4688490 -0.0001776 0.0024413 0.4330537 -0.3112813 0.0897037 2.5344706
0.1061430 0.0000864 -0.0007298 0.0219039 0.3964178 -2.2007160 0.6548118
0.0552620 -0.0000829 0.0006979 -0.0125651 0.5823944 1.1681766 -3.0783880
0.0254650 0.0000376 -0.0003147 0.0045014 0.1989806 0.6824757 2.1852588
0.0101860 -0.0000090 0.0000749 -0.0009663 0.0046510 0.0967020 -0.1213722
Ti P
5181.1570000 0.0001872 -0.0000643 0.0000178 -0.0000246 0.0000372
1227.4610000 0.0016414 -0.0005635 0.0001578 -0.0002160 0.0003035
398.2712000 0.0090830 -0.0031425 0.0008699 -0.0012036 0.0018182
151.5867000 0.0368951 -0.0129043 0.0036210 -0.0049522 0.0069432
63.6963300 0.1135599 -0.0409507 0.0113629 -0.0157336 0.0239153
28.5473300 0.2531790 -0.0946030 0.0267991 -0.0365861 0.0502972
13.2612900 0.3801676 -0.1513956 0.0421416 -0.0594490 0.0959397
6.3103520 0.3102000 -0.1141409 0.0336818 -0.0467846 0.0578602
2.9518750 0.0877741 0.1632057 -0.0589850 0.0794480 -0.0884661
1.3653700 0.0029491 0.4732173 -0.1512272 0.2762838 -0.6566446
0.6114150 0.0013194 0.4245132 -0.2034795 0.2714219 0.1103128
0.2525480 -0.0004215 0.1018377 0.1180617 -0.7924697 1.6148571
0.1010190 0.0002198 -0.0016787 0.6938395 -0.4631748 -1.7484960
0.0404080 -0.0001063 0.0028392 0.3145852 0.8432116 0.3163034
0.0161630 0.0000332 -0.0007664 0.0163869 0.2904509 0.6338804
Ti D
134.3565000 0.0008295 -0.0006682 0.0010701 -0.0014503
40.0418900 0.0068672 -0.0054960 0.0090356 -0.0123965
15.1297600 0.0297829 -0.0241325 0.0392576 -0.0542237
6.2769900 0.0897360 -0.0729395 0.1244016 -0.1780062
2.7814100 0.1933983 -0.1579535 0.2501025 -0.3354542
1.2536020 0.2893468 -0.2164335 0.2800033 -0.1876683
0.5574050 0.3179441 -0.1822406 -0.0889985 0.7838004
0.2397590 0.2758861 0.1262455 -0.6260252 0.2236343
0.0952870 0.1593833 0.4480513 -0.2487541 -1.2876010
0.0381150 0.0705435 0.4841333 0.8157396 0.9641309
Ti F
4.2464000 0.0390840 -0.1220177
1.6831000 0.1338314 -0.3671189
0.6671000 0.3651079 -0.4991231
0.2644000 0.4949678 0.2551840
0.1048000 0.2514447 0.5221382
0.0415000 0.0383294 0.1120723
end
basis "V_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
V S
3321857.0000000 0.0000088 -0.0000026 0.0000010 -0.0000002 0.0000004 -0.0000007
497435.6000000 0.0000687 -0.0000204 0.0000074 -0.0000017 0.0000033 -0.0000054
113202.7000000 0.0003610 -0.0001075 0.0000389 -0.0000092 0.0000166 -0.0000272
32063.3300000 0.0015221 -0.0004539 0.0001642 -0.0000387 0.0000731 -0.0001222
10459.6200000 0.0055116 -0.0016501 0.0005967 -0.0001408 0.0002521 -0.0004100
3775.5060000 0.0176685 -0.0053400 0.0019353 -0.0004567 0.0008723 -0.0014655
1472.0400000 0.0503829 -0.0155934 0.0056582 -0.0013356 0.0023584 -0.0038066
609.9331000 0.1248088 -0.0407234 0.0148922 -0.0035183 0.0068381 -0.0115934
265.2634000 0.2517261 -0.0920841 0.0340407 -0.0080547 0.0138569 -0.0220919
119.8607000 0.3592265 -0.1663647 0.0634934 -0.0150827 0.0306954 -0.0533435
55.4489100 0.2741645 -0.1858041 0.0742181 -0.0177395 0.0261509 -0.0382363
24.9837200 0.0648633 0.0458546 -0.0190800 0.0045536 0.0087449 -0.0290722
11.8805600 -0.0011662 0.5080706 -0.2857174 0.0716582 -0.1768010 0.3455982
5.6603110 0.0019828 0.5069204 -0.4524590 0.1202978 -0.1591614 0.2579282
2.4957030 -0.0009224 0.0943099 0.0900779 -0.0329731 -0.0836276 0.0217532
1.1778660 0.0004099 -0.0027022 0.7250874 -0.2473306 1.0114782 -2.4028060
0.5200440 -0.0001702 0.0024007 0.4230042 -0.2854831 -0.2280242 2.7076750
0.1159650 0.0000789 -0.0006790 0.0204298 0.3533115 -2.2695010 -0.2510840
0.0589380 -0.0000752 0.0006463 -0.0116477 0.5907965 1.6065987 -2.0254350
0.0269460 0.0000349 -0.0002988 0.0043226 0.2222752 0.3016373 1.7930871
0.0107780 -0.0000085 0.0000727 -0.0009541 0.0040419 0.1303343 -0.0337238
V P
5777.3770000 0.0001836 -0.0000641 0.0000179 -0.0000293 0.0000376
1368.6740000 0.0016111 -0.0005626 0.0001583 -0.0002555 0.0003106
444.1233000 0.0089331 -0.0031441 0.0008760 -0.0014369 0.0018430
169.0991000 0.0364077 -0.0129556 0.0036529 -0.0058937 0.0071563
71.1019100 0.1125593 -0.0413180 0.0115437 -0.0189794 0.0244701
31.9031100 0.2523889 -0.0961060 0.0273536 -0.0440556 0.0528094
14.8510900 0.3804875 -0.1545839 0.0434320 -0.0731849 0.0989191
7.0852270 0.3104782 -0.1148758 0.0338294 -0.0542949 0.0620169
3.3244220 0.0880803 0.1682576 -0.0611490 0.1039268 -0.1279437
1.5411640 0.0032000 0.4752220 -0.1559635 0.3508020 -0.6480029
0.6905200 0.0013680 0.4199565 -0.1942334 0.2145592 0.2664143
0.2854240 -0.0003878 0.1007152 0.1212851 -0.9117910 1.3780078
0.1141700 0.0002144 -0.0016510 0.6800287 -0.2994418 -1.6682250
0.0456680 -0.0001028 0.0027748 0.3252677 0.7938386 0.3203251
0.0182670 0.0000321 -0.0007462 0.0164042 0.2405348 0.6871914
V D
155.8527000 0.0008240 -0.0007370 0.0011148 -0.0016061
46.4977100 0.0069079 -0.0061568 0.0094982 -0.0138562
17.6299900 0.0304612 -0.0274669 0.0421737 -0.0622978
7.3546720 0.0923449 -0.0841448 0.1348554 -0.2093158
3.2740510 0.1985696 -0.1807083 0.2748253 -0.3859719
1.4824820 0.2942780 -0.2359404 0.2709970 -0.0411623
0.6613510 0.3178236 -0.1545483 -0.1780122 0.9002036
0.2848260 0.2736146 0.1934816 -0.6524956 -0.1729446
0.1128990 0.1545784 0.4609951 -0.0368649 -1.0012050
0.0451600 0.0513788 0.4154791 0.7338086 0.9039410
V F
5.9066000 0.0410317 -0.1107858
2.3412000 0.1605007 -0.3830492
0.9279000 0.3918668 -0.4698632
0.3678000 0.4681741 0.2920987
0.1458000 0.2329227 0.5179218
0.0578000 0.0387876 0.1150943
end
basis "Cr_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Cr S
6177194.0000000 0.0000045 -0.0000014 0.0000005 -0.0000001 0.0000002 -0.0000004
924929.5000000 0.0000352 -0.0000106 0.0000038 -0.0000009 0.0000016 -0.0000027
210486.5000000 0.0001852 -0.0000555 0.0000201 -0.0000048 0.0000092 -0.0000147
59620.0500000 0.0007817 -0.0002344 0.0000848 -0.0000200 0.0000357 -0.0000585
19450.7600000 0.0028400 -0.0008546 0.0003098 -0.0000739 0.0001447 -0.0002294
7022.0560000 0.0091912 -0.0027776 0.0010050 -0.0002366 0.0004123 -0.0006823
2738.7630000 0.0268196 -0.0082331 0.0029926 -0.0007161 0.0014331 -0.0022555
1135.8140000 0.0700666 -0.0221543 0.0080528 -0.0018906 0.0031937 -0.0053539
495.0923000 0.1580229 -0.0536442 0.0197404 -0.0047509 0.0098357 -0.0153230
224.7487000 0.2846801 -0.1108446 0.0412384 -0.0096465 0.0152610 -0.0263623
105.3836000 0.3478419 -0.1798118 0.0698236 -0.0171280 0.0388736 -0.0591042
50.1935900 0.2146960 -0.1532613 0.0619417 -0.0139696 0.0110289 -0.0275075
22.2495700 0.0363913 0.1570461 -0.0702821 0.0146851 0.0111926 0.0060714
10.9826500 -0.0023390 0.5579835 -0.3520653 0.0957589 -0.2755075 0.4188579
5.3836650 0.0015758 0.4064273 -0.3830360 0.0929153 -0.0244757 0.1835805
2.3436850 -0.0007032 0.0548529 0.2666097 -0.0669435 -0.1402895 -0.3467947
1.1052020 0.0002840 -0.0018377 0.7072440 -0.3057681 1.3913639 -1.9822110
0.4878480 -0.0001028 0.0014536 0.3133199 -0.1700677 -0.9758837 2.8306916
0.0895990 0.0000244 -0.0000765 0.0078553 0.7452787 -1.4188350 -1.9394060
0.0334230 -0.0000169 0.0002354 -0.0036272 0.3968427 1.7184583 0.8905060
0.0133690 0.0000060 -0.0000462 0.0010793 0.0052854 -0.1521812 0.3355072
Cr P
6268.9210000 0.0001874 -0.0000656 0.0000211 -0.0000428 0.0000490
1485.1180000 0.0016443 -0.0005756 0.0001861 -0.0003679 0.0004152
481.9146000 0.0091208 -0.0032204 0.0010381 -0.0021020 0.0024043
183.5142000 0.0371965 -0.0132776 0.0043020 -0.0085030 0.0096004
77.1900500 0.1149261 -0.0423771 0.0137115 -0.0278731 0.0319684
34.6517800 0.2569294 -0.0983383 0.0321288 -0.0633242 0.0714264
16.1484600 0.3833594 -0.1569767 0.0514440 -0.1082859 0.1291633
7.7109390 0.3047354 -0.1086111 0.0359673 -0.0706248 0.1006006
3.6071540 0.0824344 0.1848507 -0.0764223 0.1767090 -0.3421204
1.6673620 0.0027362 0.4759648 -0.1942220 0.5708496 -0.8354989
0.7390880 0.0014572 0.4067230 -0.1856082 -0.0357080 1.4164378
0.3013260 -0.0003291 0.1021274 0.2010582 -1.2560130 -0.0497432
0.1205300 0.0002283 -0.0015565 0.6865246 0.4045846 -1.3359980
0.0482120 -0.0001021 0.0027535 0.2606775 0.5870991 0.9781556
0.0192850 0.0000322 -0.0007733 0.0017175 0.0068897 0.2577832
Cr D
150.8341000 0.00118076 -0.0007317 0.0014709 -0.0019819
44.9972300 0.00966118 -0.0059386 0.0122163 -0.0163386
16.9608800 0.04140729 -0.0258810 0.05281196 -0.0729836
7.0401540 0.12131664 -0.0761518 0.16199100 -0.2303703
3.1038780 0.24095388 -0.1505949 0.29357778 -0.3680624
1.3758960 0.32484954 -0.1687159 0.23847460 0.09367552
0.5922820 0.32060330 -0.0719464 -0.2330891 0.77748431
0.2421380 0.23605297 0.19912700 -0.5641504 -0.1650367
0.0912840 0.09618844 0.30980514 -0.1872312 -0.9983717
0.0365140 0.02433110 0.61183718 0.71568988 0.83634879
Cr F
7.7139000 0.03904982 -0.0921689
3.0575000 0.16805148 -0.3609068
1.2119000 0.40501469 -0.4559056
0.4803000 0.45078646 0.24749491
0.1904000 0.22761472 0.51827288
0.0755000 0.05358525 0.19289890
end
basis "Mn_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Mn S
3960805.0000000 0.0000087 -0.0000026 0.0000010 -0.0000002 0.0000004 -0.0000007
593115.5000000 0.0000680 -0.0000205 0.0000075 -0.0000018 0.0000028 -0.0000058
134976.8000000 0.0003574 -0.0001078 0.0000396 -0.0000094 0.0000142 -0.0000288
38230.6700000 0.0015071 -0.0004553 0.0001675 -0.0000398 0.0000622 -0.0001299
12471.5400000 0.0054576 -0.0016552 0.0006084 -0.0001445 0.0002166 -0.0004351
4501.7430000 0.0174997 -0.0053576 0.0019744 -0.0004699 0.0007407 -0.0015590
1755.2120000 0.0499351 -0.0156566 0.0057753 -0.0013712 0.0020337 -0.0040421
727.3039000 0.1238807 -0.0409510 0.0152335 -0.0036322 0.0058033 -0.0123698
316.3678000 0.2504969 -0.0928723 0.0349202 -0.0083049 0.0120735 -0.0235615
143.0098000 0.3589592 -0.1684245 0.0654877 -0.0157294 0.0260455 -0.0574136
66.2180500 0.2759017 -0.1891878 0.0770240 -0.0184252 0.0238516 -0.0411084
29.9189600 0.0659604 0.0461651 -0.0195455 0.0043673 0.0048529 -0.0323033
14.3031800 -0.0012372 0.5147184 -0.3005826 0.0769605 -0.1473013 0.3776811
6.8394510 0.0019563 0.5041849 -0.4562535 0.1210388 -0.1459495 0.2609431
3.0123740 -0.0009071 0.0918606 0.1202727 -0.0396616 -0.0354716 -0.0050120
1.4188080 0.0003975 -0.0025870 0.7281293 -0.2631384 0.7785170 -2.4326520
0.6236240 -0.0001593 0.0023080 0.4032453 -0.2629456 -0.0807084 2.7044847
0.1340980 0.0000683 -0.0005992 0.0177961 0.4329907 -2.0465300 -0.1886359
0.0655480 -0.0000647 0.0005684 -0.0101819 0.5464339 1.2305396 -1.9844750
0.0295840 0.0000313 -0.0002737 0.0040037 0.1906748 0.5446708 1.8106923
0.0118340 -0.0000079 0.0000689 -0.0009240 -0.0002215 0.0886842 -0.1521510
Mn P
7048.2710000 0.0001784 -0.0000639 0.0000176 -0.0000352 0.0000383
1669.6780000 0.0015668 -0.0005610 0.0001560 -0.0003059 0.0003235
541.8571000 0.0087154 -0.0031465 0.0008697 -0.0017361 0.0018862
206.4295000 0.0357161 -0.0130398 0.0036328 -0.0071221 0.0075297
86.8933400 0.1112153 -0.0419216 0.0116242 -0.0232595 0.0253564
39.0630900 0.2516051 -0.0985734 0.0277021 -0.0541806 0.0569488
18.2472500 0.3812308 -0.1596252 0.0447071 -0.0919950 0.1035302
8.7412890 0.3102902 -0.1150729 0.0330480 -0.0671771 0.0787265
4.1193320 0.0881207 0.1770515 -0.0626066 0.1377723 -0.1922694
1.9148040 0.0035990 0.4773779 -0.1610873 0.4688822 -0.6913723
0.8578930 0.0014521 0.4126450 -0.1769052 0.1020817 0.6148777
0.3549500 -0.0003342 0.0994866 0.1209127 -1.0459610 0.9207736
0.1419800 0.0002060 -0.0015978 0.6442919 -0.0694511 -1.5153770
0.0567920 -0.0000973 0.0026783 0.3582730 0.6881997 0.3682492
0.0227170 0.0000303 -0.0007155 0.0197249 0.1821433 0.7016079
Mn D
199.8357000 0.0008689 -0.0006141 0.0012453 -0.0014435
59.7217600 0.0074055 -0.0051723 0.0108402 -0.0124306
22.7477200 0.0334354 -0.0237547 0.0491838 -0.0580733
9.5650030 0.1022231 -0.0726328 0.1600817 -0.1953527
4.2854990 0.2176382 -0.1584041 0.3201419 -0.3745566
1.9509750 0.3138865 -0.2022489 0.2665074 0.0487524
0.8727960 0.3226514 -0.1223759 -0.2815251 0.7802224
0.3756210 0.2489774 0.1954530 -0.5757098 -0.1124107
0.1480090 0.1155548 0.3978832 -0.0703426 -1.1042480
0.0592040 0.0397805 0.5143697 0.6737332 0.9709894
Mn F
9.5413000 0.0349852 -0.0802442
3.7818000 0.1597661 -0.3483093
1.4990000 0.3964869 -0.4783902
0.5941000 0.4551561 0.2256018
0.2355000 0.2397760 0.5299708
0.0933000 0.0566387 0.1921441
end
basis "Fe_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Fe S
4316265.0000000 0.0000087 -0.0000026 0.0000009 -0.0000002 0.0000004 -0.0000007
646342.4000000 0.0000676 -0.0000202 0.0000066 -0.0000018 0.0000027 -0.0000057
147089.7000000 0.0003551 -0.0001065 0.0000347 -0.0000094 0.0000140 -0.0000287
41661.5200000 0.0014976 -0.0004495 0.0001467 -0.0000397 0.0000611 -0.0001281
13590.7700000 0.0054237 -0.0016347 0.0005329 -0.0001438 0.0002133 -0.0004333
4905.7500000 0.0173950 -0.0052934 0.0017304 -0.0004680 0.0007277 -0.0015352
1912.7460000 0.0496629 -0.0154862 0.0050648 -0.0013658 0.0020047 -0.0040396
792.6043000 0.1233557 -0.0405985 0.0133892 -0.0036226 0.0057061 -0.0121633
344.8065000 0.2500229 -0.0925040 0.0308025 -0.0082964 0.0119517 -0.0237436
155.8999000 0.3599037 -0.1690500 0.0582183 -0.0157706 0.0256976 -0.0563141
72.2309100 0.2789928 -0.1922840 0.0693866 -0.0185872 0.0240385 -0.0434858
32.7250600 0.0668486 0.0453208 -0.0166827 0.0041036 0.0046102 -0.0274669
15.6676200 -0.0053045 0.5291912 -0.2807190 0.0775940 -0.1450720 0.3585423
7.5034830 -0.0021942 0.5261370 -0.4350295 0.1205449 -0.1470185 0.2972373
3.3122230 -0.0015672 0.0863404 0.1310265 -0.0409131 -0.0228404 -0.0556067
1.5584710 0.0007006 -0.0366666 0.7287152 -0.2624671 0.7495812 -2.3578630
0.6839140 -0.0000133 -0.0164420 0.3985276 -0.2576817 -0.0772963 2.6221971
0.1467570 0.0000758 -0.0013802 0.0173397 0.4333976 -1.9280090 -0.0969618
0.0705830 -0.0000682 0.0009867 -0.0096616 0.5466256 1.0656945 -1.9910490
0.0314490 0.0000329 -0.0004385 0.0038520 0.1874711 0.6085632 1.7209050
0.0125800 -0.0000084 0.0001090 -0.0009097 0.0027048 0.0919606 -0.1005195
Fe P
7721.4890000 0.0001794 -0.0000553 0.0000183 -0.0000346 0.0000399
1829.1260000 0.0015765 -0.0004858 0.0001614 -0.0003021 0.0003485
593.6280000 0.0087821 -0.0027322 0.0009023 -0.0017071 0.0019716
226.2054000 0.0360777 -0.0113692 0.0037727 -0.0070639 0.0081541
95.2614500 0.1127293 -0.0368480 0.0121351 -0.0230082 0.0266173
42.8592000 0.2560928 -0.0875078 0.0289886 -0.0542434 0.0626264
20.0497100 0.3890943 -0.1433072 0.0470814 -0.0911168 0.1066534
9.6208850 0.3151303 -0.0997609 0.0339563 -0.0677305 0.0933933
4.5413710 0.0789275 0.1857857 -0.0672107 0.1481274 -0.2355891
2.1135000 -0.0195952 0.4790901 -0.1728765 0.4603701 -0.6834363
0.9472010 -0.0183793 0.4081510 -0.1662075 0.0391571 0.6311456
0.3912430 -0.0050537 0.0975033 0.1458974 -0.9133288 0.8969611
0.1564970 0.0002794 -0.0015518 0.6117855 -0.1569658 -1.3820600
0.0625990 -0.0002231 0.0026314 0.3592589 0.6400545 0.1694495
0.0250400 0.0000638 -0.0007026 0.0407356 0.2835988 0.7656206
Fe D
217.3688000 0.0009086 -0.0007237 0.0012589 -0.0016193
64.9997600 0.0077570 -0.0061290 0.0109211 -0.0139403
24.7731400 0.0350961 -0.0281316 0.0498014 -0.0654238
10.4361400 0.1069064 -0.0862305 0.1607749 -0.2210534
4.6796530 0.2235478 -0.1837914 0.3234614 -0.4183677
2.1256220 0.3148228 -0.2230041 0.2423199 0.1848733
0.9452420 0.3170631 -0.0994840 -0.3448707 0.7868811
0.4026850 0.2453397 0.2425046 -0.5496404 -0.3431158
0.1566510 0.1198018 0.4217596 0.0368009 -0.8704182
0.0626600 0.0424837 0.4358057 0.6510953 0.9015476
Fe F
11.2749000 0.0325876 -0.0737873
4.4690000 0.1561285 -0.3571723
1.7713000 0.4009474 -0.4833309
0.7021000 0.4532107 0.2397543
0.2783000 0.2389983 0.5210098
0.1103000 0.0596616 0.1873248
end
basis "Co_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Co S
4676708.0000000 0.0000086 -0.0000026 0.0000010 -0.0000002 0.0000004 -0.0000007
700317.2000000 0.0000670 -0.0000204 0.0000076 -0.0000017 0.0000035 -0.0000055
159373.0000000 0.0003524 -0.0001075 0.0000400 -0.0000089 0.0000177 -0.0000279
45140.6700000 0.0014862 -0.0004538 0.0001692 -0.0000379 0.0000779 -0.0001222
14725.7500000 0.0053825 -0.0016500 0.0006148 -0.0001373 0.0002689 -0.0004247
5315.4480000 0.0172647 -0.0053419 0.0019959 -0.0004468 0.0009300 -0.0014568
2072.4980000 0.0493040 -0.0156239 0.0058429 -0.0013053 0.0025209 -0.0039918
858.8231000 0.1225355 -0.0409288 0.0154399 -0.0034624 0.0073269 -0.0114626
373.6437000 0.2486038 -0.0931274 0.0355154 -0.0079487 0.0149812 -0.0238679
168.9682000 0.3583791 -0.1696550 0.0669613 -0.0151248 0.0334211 -0.0522248
78.3197100 0.2784106 -0.1924509 0.0796168 -0.0179403 0.0293121 -0.0483693
35.5372400 0.0678588 0.0434714 -0.0187210 0.0039578 0.0099653 -0.0119317
17.0473500 -0.0011575 0.5173704 -0.3104228 0.0747919 -0.1961004 0.3094635
8.1755340 0.0019230 0.5046465 -0.4605415 0.1149008 -0.1762649 0.3905430
3.6115780 -0.0008896 0.0920129 0.1358724 -0.0422338 -0.0386191 -0.2853214
1.6974680 0.0003852 -0.0023455 0.7302026 -0.2468642 1.0841513 -2.0590340
0.7436360 -0.0001514 0.0022423 0.3933001 -0.2419882 -0.4262671 2.5781278
0.1583250 0.0000613 -0.0005385 0.0167952 0.3722609 -1.9195620 -0.6181502
0.0750090 -0.0000567 0.0005012 -0.0093016 0.5675956 1.3732252 -1.3076670
0.0330930 0.0000278 -0.0002456 0.0037519 0.2173794 0.2776458 1.3226252
0.0132370 -0.0000073 0.0000642 -0.0009060 0.0035247 0.1356901 0.1003355
Co P
8421.8420000 0.0001749 -0.0000640 0.0000188 -0.0000383 0.0000399
1995.0000000 0.0015377 -0.0005624 0.0001662 -0.0003362 0.0003581
647.4855000 0.0085746 -0.0031626 0.0009316 -0.0018945 0.0019728
246.7795000 0.0352897 -0.0131653 0.0038991 -0.0078932 0.0084177
103.9689000 0.1104856 -0.0425877 0.0125983 -0.0256796 0.0267440
46.8105200 0.2515627 -0.1009536 0.0301654 -0.0611228 0.0655127
21.9270300 0.3820884 -0.1640955 0.0492289 -0.1020196 0.1057710
10.5371500 0.3094567 -0.1146114 0.0347515 -0.0772885 0.1079408
4.9806780 0.0875728 0.1858507 -0.0718809 0.1825778 -0.2925776
2.3198240 0.0038266 0.4807124 -0.1828456 0.5178575 -0.6541275
1.0396090 0.0015123 0.4051311 -0.1534736 -0.0555423 0.7675423
0.4289210 -0.0002853 0.0965102 0.1559937 -0.9399717 0.6755047
0.1715680 0.0002014 -0.0015578 0.5975206 -0.0557778 -1.3219740
0.0686270 -0.0000928 0.0026127 0.3641942 0.6155397 0.2202244
0.0274510 0.0000289 -0.0006972 0.0401845 0.2359969 0.7602001
Co D
237.5928000 0.0009270 -0.0008472 0.0012063 -0.0017141
71.0888100 0.0079387 -0.0072160 0.0104647 -0.0149083
27.1190300 0.0360641 -0.0332324 0.0480299 -0.0695053
11.4482600 0.1096816 -0.1023159 0.1545628 -0.2375036
5.1395420 0.2264578 -0.2139503 0.3106829 -0.4510802
2.3326940 0.3136776 -0.2429566 0.2090521 0.2600533
1.0340300 0.3124355 -0.0662031 -0.3593479 0.8010824
0.4378990 0.2462833 0.2937819 -0.5128844 -0.4713708
0.1689630 0.1263317 0.4167302 0.0742974 -0.7172104
0.0675850 0.0390034 0.3713092 0.6855019 0.8249891
Co F
12.8403000 0.0323691 -0.0745389
5.0894000 0.1578875 -0.3766774
2.0172000 0.4107333 -0.4748131
0.7996000 0.4517069 0.2764813
0.3169000 0.2285547 0.5031531
0.1256000 0.0559753 0.1767600
end
basis "Ni_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Ni S
5048010.0000000 0.0000086 -0.0000026 0.0000010 -0.0000002 0.0000005 -0.0000007
755918.1000000 0.0000668 -0.0000204 0.0000077 -0.0000017 0.0000036 -0.0000056
172026.2000000 0.0003510 -0.0001076 0.0000403 -0.0000089 0.0000181 -0.0000290
48724.5700000 0.0014802 -0.0004541 0.0001702 -0.0000375 0.0000796 -0.0001262
15894.8900000 0.0053613 -0.0016512 0.0006185 -0.0001362 0.0002748 -0.0004421
5737.4680000 0.0171985 -0.0053463 0.0020080 -0.0004432 0.0009496 -0.0015017
2237.0510000 0.0491275 -0.0156411 0.0058797 -0.0012948 0.0025782 -0.0041660
927.0302000 0.1221670 -0.0409988 0.0155488 -0.0034381 0.0074869 -0.0117984
403.3461000 0.2481088 -0.0933929 0.0358090 -0.0079000 0.0153615 -0.0250661
182.4282000 0.3582623 -0.1704003 0.0676485 -0.0150693 0.0342359 -0.0535867
84.5891700 0.2791023 -0.1937400 0.0806548 -0.0179107 0.0303236 -0.0523617
38.4229300 0.0683014 0.0435405 -0.0189262 0.0039219 0.0099202 -0.0078368
18.4687900 -0.0011835 0.5195027 -0.3154584 0.0750468 -0.2013734 0.3105100
8.8681900 0.0019162 0.5037239 -0.4611078 0.1132425 -0.1830388 0.4404350
3.9188700 -0.0008845 0.0913908 0.1448987 -0.0439357 -0.0217528 -0.3962250
1.8398530 0.0003817 -0.0022736 0.7304487 -0.2443838 1.0974998 -2.0053650
0.8046630 -0.0001483 0.0022082 0.3877855 -0.2348542 -0.4679771 2.6304708
0.1698460 0.0000585 -0.0005133 0.0162280 0.3686554 -1.8549820 -0.8055990
0.0793700 -0.0000537 0.0004748 -0.0089148 0.5724337 1.3222116 -1.1209270
0.0347000 0.0000266 -0.0002348 0.0036440 0.2159243 0.2973117 1.3686309
0.0138800 -0.0000071 0.0000624 -0.0008965 0.0002877 0.1157162 -0.0154283
Ni P
9148.7960000 0.0001736 -0.0000640 0.0000196 -0.0000429 0.0000447
2167.1710000 0.0015266 -0.0005629 0.0001731 -0.0003784 0.0004210
703.3857000 0.0085213 -0.0031692 0.0009722 -0.0021280 0.0022146
268.1342000 0.0351341 -0.0132183 0.0040744 -0.0089146 0.0099401
113.0078000 0.1102503 -0.0428710 0.0132102 -0.0289804 0.0300748
50.9133900 0.2516806 -0.1019674 0.0317129 -0.0694999 0.0785153
23.8774000 0.3825046 -0.1659257 0.0519237 -0.1156346 0.1165762
11.4892400 0.3089367 -0.1141167 0.0360513 -0.0901824 0.1582313
5.4368840 0.0872290 0.1896880 -0.0772532 0.2244235 -0.4693645
2.5338370 0.0039206 0.4817172 -0.1941497 0.5942960 -0.6653167
1.1353090 0.0015392 0.4020203 -0.1477233 -0.1622569 1.2479905
0.4678910 -0.0002655 0.0955193 0.1718753 -1.0340430 0.0608825
0.1871560 0.0001994 -0.0015489 0.6042663 0.1500320 -1.2240160
0.0748620 -0.0000909 0.0025883 0.3554410 0.6127340 0.5951147
0.0299450 0.0000284 -0.0006906 0.0212506 0.0948606 0.5080473
Ni D
258.8667000 0.0009525 -0.0009261 0.0012366 -0.0017787
77.4960400 0.0081799 -0.0079244 0.0107482 -0.0157175
29.5897200 0.0373082 -0.0366267 0.0495894 -0.0727320
12.5152700 0.1132872 -0.1130537 0.1598774 -0.2541176
5.6244680 0.2314757 -0.2326325 0.3192322 -0.4630912
2.5513030 0.3161360 -0.2493503 0.1791901 0.3660276
1.1280600 0.3108432 -0.0353269 -0.4130720 0.7561037
0.4753730 0.2421024 0.3269474 -0.4749400 -0.6047182
0.1821280 0.1229839 0.4196984 0.1711843 -0.5581049
0.0728510 0.0351676 0.3181754 0.6397940 0.7818190
Ni F
14.2156000 0.0344954 -0.0779649
5.6345000 0.1679319 -0.3935911
2.2333000 0.4235404 -0.4564942
0.8852000 0.4432599 0.3114760
0.3509000 0.2157909 0.4920107
0.1391000 0.0513622 0.1648255
end
basis "Cu_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Cu S
9148883.0000000 0.0000045 -0.0000014 0.0000005 -0.0000001 0.0000002 -0.0000004
1369956.0000000 0.0000347 -0.0000107 0.0000040 -0.0000008 0.0000017 -0.0000029
311782.6000000 0.0001824 -0.0000561 0.0000210 -0.0000045 0.0000094 -0.0000154
88318.8000000 0.0007700 -0.0002370 0.0000886 -0.0000187 0.0000365 -0.0000634
28815.5300000 0.0027976 -0.0008638 0.0003236 -0.0000695 0.0001482 -0.0002388
10403.4600000 0.0090560 -0.0028083 0.0010502 -0.0002203 0.0004226 -0.0007463
4057.7910000 0.0264408 -0.0083298 0.0031294 -0.0006753 0.0014700 -0.0023287
1682.9740000 0.0691804 -0.0224540 0.0084386 -0.0017612 0.0032832 -0.0059489
733.7543000 0.1564799 -0.0545657 0.0207702 -0.0045222 0.0101489 -0.0156905
333.2677000 0.2831880 -0.1133921 0.0436971 -0.0090430 0.0158848 -0.0304429
156.4338000 0.3483474 -0.1851260 0.0746019 -0.0167018 0.0406872 -0.0590770
74.6972100 0.2172972 -0.1587381 0.0669604 -0.0128842 0.0119263 -0.0416723
33.3226200 0.0372395 0.1660091 -0.0794426 0.0133356 0.0102203 0.0368461
16.6223700 -0.0025807 0.5680884 -0.3848752 0.0979059 -0.2916877 0.3829534
8.2082600 0.0015604 0.3950505 -0.3724662 0.0724974 -0.0233203 0.3638643
3.6094000 -0.0006799 0.0519344 0.3193858 -0.0605655 -0.0655306 -0.8379095
1.6834490 0.0002619 -0.0010578 0.7043586 -0.2971844 1.3229446 -1.3327750
0.7337570 -0.0000868 0.0012394 0.2799624 -0.1063761 -1.0559410 2.3585238
0.1102070 0.0000177 -0.0001197 0.0057910 0.7953271 -1.2308780 -1.8284650
0.0387860 -0.0000129 0.0000886 -0.0026652 0.3075825 1.6531394 1.2032456
0.0155140 0.0000049 -0.0000340 0.0009522 0.0148355 -0.2015516 0.0447791
Cu P
9713.2530000 0.0001784 -0.0000658 0.0000226 -0.0000470 0.0000495
2300.8890000 0.0015686 -0.0005782 0.0001982 -0.0004156 0.0004866
746.7706000 0.0087543 -0.0032566 0.0011204 -0.0023277 0.0024554
284.6806000 0.0360811 -0.0135780 0.0046657 -0.0097925 0.0115031
119.9999000 0.1129915 -0.0439985 0.0152157 -0.0316589 0.0332154
54.0738600 0.2566409 -0.1041809 0.0360811 -0.0759931 0.0910985
25.3732100 0.3851875 -0.1676802 0.0592550 -0.1244749 0.1248290
12.2096200 0.3028808 -0.1071443 0.0370993 -0.0955157 0.1963225
5.7574210 0.0816448 0.2050046 -0.0933945 0.2789617 -0.6786917
2.6734020 0.0033881 0.4829396 -0.2290024 0.6276759 -0.4986374
1.1868350 0.0015770 0.3902233 -0.1232369 -0.3261519 1.4798113
0.4815930 -0.0002208 0.0943774 0.2311824 -1.0009900 -0.4634203
0.1926370 0.0002120 -0.0015448 0.6024109 0.3326714 -0.9305540
0.0770550 -0.0000895 0.0026439 0.3065242 0.5440404 0.6921701
0.0308220 0.0000284 -0.0007274 0.0130776 0.0554239 0.3684572
Cu D
249.3497000 0.0012640 -0.0015531 0.0018692 -0.0023354
74.6383700 0.0106389 -0.0131130 0.0161251 -0.0229071
28.3764100 0.0472095 -0.0589550 0.0724092 -0.0939470
11.9489300 0.1379366 -0.1778206 0.2362863 -0.3767594
5.3176460 0.2626675 -0.3271681 0.3829612 -0.3271353
2.3644170 0.3324163 -0.2409974 -0.1679375 0.9500969
1.0123860 0.3077990 0.1896065 -0.6824603 -0.0464879
0.4067730 0.2166410 0.5034045 0.0886993 -0.8856022
0.1473310 0.0840772 0.3070359 0.6027864 0.5428285
0.0589320 0.0050438 0.0325397 0.1443810 0.3272240
Cu F
15.4333000 0.0390182 -0.0843767
6.1172000 0.1875434 -0.4143733
2.4246000 0.4462125 -0.4172357
0.9610000 0.4264741 0.3587680
0.3809000 0.1915591 0.4777457
0.1510000 0.0416518 0.1542376
end
basis "Zn_Roos_ANO_DZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f) -> [6s,5p,4d,2f]
Zn S
5820021.0000000 0.0000086 -0.0000026 0.0000010 -0.0000002 0.0000003 -0.0000007
871523.4000000 0.0000665 -0.0000205 0.0000078 -0.0000017 0.0000027 -0.0000059
198335.0000000 0.0003495 -0.0001080 0.0000408 -0.0000091 0.0000137 -0.0000301
56176.3100000 0.0014738 -0.0004559 0.0001723 -0.0000386 0.0000598 -0.0001330
18325.8200000 0.0053383 -0.0016578 0.0006259 -0.0001399 0.0002095 -0.0004566
6614.9550000 0.0171271 -0.0053685 0.0020329 -0.0004559 0.0007112 -0.0015896
2579.1990000 0.0489409 -0.0157124 0.0059546 -0.0013309 0.0019745 -0.0042814
1068.8490000 0.1217934 -0.0412257 0.0157669 -0.0035427 0.0055909 -0.0125846
465.1045000 0.2476589 -0.0940641 0.0363754 -0.0081430 0.0118924 -0.0255662
210.4130000 0.3582432 -0.1719964 0.0689273 -0.0156132 0.0253915 -0.0582753
97.6162900 0.2798170 -0.1958500 0.0823733 -0.0185358 0.0247517 -0.0503483
44.3802000 0.0685758 0.0453244 -0.0200931 0.0041320 0.0031286 -0.0200286
21.4230800 -0.0013127 0.5244522 -0.3253008 0.0789884 -0.1455831 0.3614371
10.3089100 0.0019163 0.5006010 -0.4602086 0.1141316 -0.1487271 0.3696434
4.5536450 -0.0008791 0.0894769 0.1633908 -0.0486767 0.0323568 -0.2753528
2.1328210 0.0003778 -0.0021743 0.7299936 -0.2515387 0.6651708 -2.0987060
0.9296970 -0.0001433 0.0021375 0.3766747 -0.2337560 -0.0966651 2.4645301
0.1921470 0.0000541 -0.0004691 0.0150817 0.4380172 -1.6575130 -0.1095107
0.0875950 -0.0000491 0.0004303 -0.0082240 0.5521739 0.7510888 -1.7612880
0.0377020 0.0000247 -0.0002165 0.0034484 0.1698573 0.7349184 1.5307360
0.0150810 -0.0000067 0.0000591 -0.0008762 0.0024973 0.0732319 -0.0774783
Zn P
10684.5800000 0.0001714 -0.0000641 0.0000168 -0.0000360 0.0000420
2530.9030000 0.0015087 -0.0005638 0.0001482 -0.0003183 0.0003788
821.4820000 0.0084368 -0.0031804 0.0008338 -0.0017874 0.0020876
313.2522000 0.0348961 -0.0133103 0.0035065 -0.0075341 0.0089761
132.1094000 0.1099359 -0.0433634 0.0114135 -0.0244969 0.0286258
59.5875100 0.2520564 -0.1037319 0.0275640 -0.0593045 0.0708920
28.0039900 0.3832784 -0.1690002 0.0451462 -0.0983075 0.1149481
13.5042500 0.3078260 -0.1128672 0.0303909 -0.0757965 0.1174631
6.4018810 0.0865115 0.1963898 -0.0664651 0.1881581 -0.3365914
2.9857690 0.0040822 0.4829795 -0.1615315 0.4690391 -0.6406425
1.3369020 0.0015857 0.3967617 -0.1364279 -0.0399937 0.7452954
0.5499610 -0.0002323 0.0941104 0.1165787 -0.8182209 0.7015721
0.2199840 0.0001958 -0.0015306 0.5468360 -0.2206737 -1.1502840
0.0879940 -0.0000878 0.0025479 0.4149079 0.5382072 -0.0568782
0.0351980 0.0000274 -0.0006797 0.0795438 0.3628488 0.8428301
Zn D
305.0115000 0.0010250 -0.0013860 0.0015239 -0.0017946
91.4000300 0.0088467 -0.0120163 0.0136362 -0.0175296
34.9582900 0.0406831 -0.0559640 0.0625750 -0.0760590
14.8369700 0.1232399 -0.1760541 0.2169856 -0.3077546
6.6807480 0.2479330 -0.3491389 0.4015913 -0.4047826
3.0290260 0.3308668 -0.2730933 -0.1695897 0.8631571
1.3348390 0.3173635 0.2110472 -0.7039918 0.1240994
0.5586080 0.2230148 0.5180431 0.1308419 -0.9362263
0.2117430 0.0809221 0.2610813 0.5940125 0.3962795
0.0846970 0.0035432 0.0202449 0.1801863 0.5183450
Zn F
16.5744000 0.0455715 -0.0941222
6.5695000 0.2153603 -0.4366455
2.6039000 0.4696477 -0.3740533
1.0321000 0.4040690 0.4286155
0.4091000 0.1630365 0.4724145
0.1621000 0.0236161 0.0987123
end
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