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#
# Roos Augmented Triple Zeta ANO EMSL Basis Set Exchange Library 10/25/09 12:12 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_TZ" SPHERICAL
#BASIS SET: (8s,4p,3d) -> [4s,3p,2d]
H S
188.6144500 0.0009639 -0.0013119 0.0024224 -0.01157010
28.2765960 0.0074920 -0.0103451 0.0203382 -0.08371540
6.4248300 0.0375954 -0.0504953 0.0896394 -0.44516630
1.8150410 0.1433950 -0.2073855 0.4422907 -1.14627100
0.5910630 0.3486363 -0.4350885 0.5757144 2.50318710
0.2121490 0.4382974 -0.0247297 -0.9802890 -1.58284930
0.0798910 0.1651066 0.3225260 -0.6721538 0.03096569
0.0279620 0.0210229 0.7072754 1.1417685 0.30862864
H P
2.3050000 0.1127902 -0.2108688 0.7599501
0.8067500 0.4185075 -0.5943796 0.1646159
0.2823620 0.4700077 0.0896889 -1.3710140
0.0988270 0.1826260 0.8611634 1.0593155
H D
1.8190000 0.2705134 -0.7938035
0.7276000 0.5510125 -0.0914252
0.2910400 0.3310866 0.8620033
end
basis "He_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (9s,4p,3d) -> [4s,3p,2d]
He S
1149.2705000 0.00035774 -0.00053060 0.00070544 -0.0004722
172.0445700 0.00277289 -0.00403300 0.00705199 -0.0104722
39.0804650 0.01429838 -0.02258040 0.03126037 -0.0194099
11.0361730 0.05586749 -0.10262550 0.32197965 -0.7127356
3.5641520 0.16336284 -0.45771141 1.00474880 -0.0101329
1.2404430 0.33133146 -0.60596530 -1.29080400 1.9343339
0.4473160 0.41429728 0.57131336 -0.47258960 -2.5416590
0.1642060 0.18903228 0.54758341 0.95308829 0.8981405
0.0574720 0.00515606 0.01165900 0.05061692 0.5439594
He P
4.5500000 0.08926060 -0.18673500 0.85489228
1.5925000 0.38050238 -0.51173450 0.10926707
0.5573750 0.44912372 -0.19815060 -1.26381200
0.1950810 0.27765440 0.99587976 0.90243325
He D
3.4000000 0.28055213 -0.95147161
1.3600000 0.56558317 0.18505878
0.5440000 0.30332967 0.69874000
end
basis "Li_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
Li S
9497.9344000 0.0000747 -0.0000110 0.0000064 -0.0000401 0.0001553
1416.8112000 0.0005836 -0.0000857 0.0000489 -0.0003102 0.0012129
321.4599400 0.0030610 -0.0004507 0.0002658 -0.0016465 0.0063465
91.1241630 0.0126011 -0.0018630 0.0010685 -0.0066395 0.0259317
29.9998910 0.0423472 -0.0063575 0.0039771 -0.0226602 0.0853295
11.0176310 0.1147580 -0.0177673 0.0112030 -0.0582447 0.2196247
4.3728010 0.2393659 -0.0397968 0.0312189 -0.1222607 0.4038897
1.8312560 0.3575918 -0.0701282 0.0616508 -0.1352471 0.3648827
0.8022610 0.3033758 -0.1029469 0.1506502 -0.0542651 -0.5509683
0.3626480 0.0863793 -0.0937078 0.1874783 0.0832013 -1.3876100
0.1139950 0.0026439 0.2201288 -1.0941070 1.7479350 1.9839088
0.0512370 0.0012170 0.5933774 -0.2924223 -1.6463070 -0.7590298
0.0224680 0.0005620 0.2945275 0.8480944 -0.7408542 -0.6844426
0.0078600 0.0000197 0.0249503 0.4480009 1.3038650 0.6414520
Li P
13.1195040 0.0014490 -0.0023268 0.0094825 -0.0105332
3.0774242 0.0079958 -0.0112242 0.0632078 -0.0734282
1.0988005 0.0213485 -0.0344626 0.1751466 -0.2410174
0.4357784 0.0501195 -0.0338775 0.5768939 -0.8859633
0.1802432 0.1954739 -0.4544520 0.5563516 1.6251780
0.0761333 0.4191119 -0.4963084 -1.2910820 -0.3335684
0.0325465 0.3481647 0.4885879 0.2070521 -1.2504850
0.0140182 0.1505975 0.5602339 0.4286728 0.9468121
0.0049064 0.0157033 0.0702807 0.0043312 0.2039821
Li D
0.4500000 0.0223729 -0.0304618 0.1766793
0.1575000 0.3750879 -0.5734588 0.9944718
0.0551250 0.4689173 -0.2741871 -1.5526210
0.0192938 0.3653629 0.9562883 0.8786901
Li F
0.2400000 0.3877783 -0.3795652
0.0960000 0.4016098 -0.6103086
0.0384000 0.4461499 1.0900688
end
basis "Be_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
Be S
22628.5990000 0.0000533 -0.0000102 0.0000124 -0.0000163 0.0000203
3372.3181000 0.0004181 -0.0000804 0.0000976 -0.0001087 0.0001393
760.3504000 0.0022260 -0.0004281 0.0005167 -0.0007272 0.0008993
211.7404800 0.0095628 -0.0018487 0.0022526 -0.0023214 0.0030392
67.2234680 0.0348179 -0.0068008 0.0082282 -0.0124024 0.0155553
23.3721770 0.1059461 -0.0213719 0.0264413 -0.0250911 0.0369774
8.7213730 0.2456632 -0.0530352 0.0657897 -0.1164622 0.1584546
3.4680910 0.3860736 -0.1004577 0.1301064 -0.0631167 0.0835983
1.4521440 0.3103732 -0.1375139 0.1975492 -0.6700337 0.9577519
0.6086150 0.0638940 -0.0650704 0.0749265 1.2263580 -3.5277230
0.2576860 -0.0015314 0.3245732 -1.3887220 1.0746878 3.7533891
0.1041760 0.0011825 0.6181643 0.1545829 -2.9624550 -1.1940240
0.0424270 -0.0002521 0.2047675 1.0260181 1.5600035 -1.2477800
0.0148490 0.0000738 0.0043035 0.0257777 0.2818441 1.3591094
Be P
33.7101840 0.0010378 -0.0012142 0.0025873 -0.0022873
8.0576495 0.0066087 -0.0056126 0.0208954 -0.0516249
2.8364714 0.0215590 -0.0254797 0.0573716 -0.0217907
1.0999657 0.0608778 -0.0114415 0.2642685 -1.0112180
0.4433964 0.2035573 -0.5138507 1.0647600 0.7352774
0.1822264 0.4579669 -0.4908092 -1.4363070 0.9156694
0.0757241 0.3685906 0.7221452 -0.0547326 -1.9316950
0.0316854 0.0630641 0.4307622 0.7770346 1.1633019
0.0110899 0.0021097 0.0022556 -0.0320504 0.2046835
Be D
1.4000000 0.0066773 -0.0103868 0.1837287
0.4900000 0.2468134 0.8925807 0.8424700
0.1715000 0.6574463 -0.1507099 -1.4944970
0.0600250 0.2535191 -0.6812165 1.1174804
Be F
0.5000000 0.3281297 -1.1039440
0.2000000 0.6598042 0.6502298
0.0800000 0.1628472 0.3520145
end
basis "B_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
B S
33360.2170000 0.0000583 -0.0000121 0.0000121 -0.0000180 0.0000215
4972.0952000 0.0004565 -0.0000950 0.0000945 -0.0001292 0.0001376
1125.6417000 0.0024089 -0.0005028 0.0004997 -0.0007771 0.0009649
316.4913600 0.0101631 -0.0021264 0.0021192 -0.0027820 0.0028031
102.0072600 0.0360955 -0.0076744 0.0076519 -0.0125600 0.0165450
36.2958730 0.1059810 -0.0232179 0.0234045 -0.0301270 0.0306156
13.9714100 0.2395654 -0.0569468 0.0581156 -0.1113291 0.1680322
5.7411560 0.3737726 -0.1062577 0.1116739 -0.1047497 0.0264152
2.4942680 0.3081465 -0.1457694 0.1705623 -0.4598841 0.8205322
1.1142020 0.0776928 -0.0430285 0.0172676 0.6740179 -2.1545330
0.4215490 0.0014797 0.3719441 -0.9989044 1.5042519 1.0217582
0.1696330 0.0004991 0.5652090 -0.2265722 -2.4760430 1.7061016
0.0685350 -0.0000262 0.1921269 1.0294550 0.5776670 -3.0837640
0.0239870 0.0000236 0.0219128 0.2213786 0.7429993 1.8083378
B P
55.0000000 0.0010186 -0.0007776 0.0007590 -0.0032210
13.3661010 0.0073958 -0.0057768 0.0059151 -0.0325794
4.1353940 0.0322514 -0.0226134 0.0136009 -0.1313091
1.4812560 0.0983464 -0.0696834 0.0320628 -0.6809573
0.6021360 0.2318024 -0.2551146 0.6295261 -0.3491983
0.2556360 0.3412436 -0.3607786 0.1732649 1.3937462
0.1111510 0.2932983 0.0612395 -0.8917853 -0.3529796
0.0476480 0.1695951 0.2959938 -0.3535550 -0.7747354
0.0166770 0.1507569 0.6629278 0.8469041 0.5768738
B D
1.2000000 0.0803458 -0.1224628 0.5130462
0.4200000 0.4219358 -0.5604733 0.5097938
0.1470000 0.4639167 -0.0894260 -1.3189990
0.0514500 0.2855734 0.9015938 0.8663855
B F
0.8500000 0.1825219 -0.4773313
0.3400000 0.3946453 -0.6578114
0.1360000 0.6104375 0.9513672
end
basis "C_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
C S
50557.5010000 0.0000553 -0.0000120 0.0000119 -0.0000156 0.0000174
7524.7856000 0.0004343 -0.0000940 0.0000927 -0.0001140 0.0001232
1694.3276000 0.0023159 -0.0005028 0.0004989 -0.0006731 0.0007634
472.8227900 0.0098729 -0.0021476 0.0021180 -0.0025323 0.0027003
151.7107500 0.0352195 -0.0077942 0.0077784 -0.0109003 0.0126780
53.9187460 0.1041938 -0.0237634 0.0236328 -0.0277807 0.0302866
20.6593110 0.2412741 -0.0600235 0.0616306 -0.0958713 0.1201464
8.3839760 0.3840174 -0.1153985 0.1189680 -0.1247806 0.1242773
3.5770150 0.3082371 -0.1539009 0.1880621 -0.3932460 0.5530431
1.5471180 0.0683055 -0.0145946 -0.0540304 0.6796004 -1.6604970
0.6130130 0.0007782 0.3895849 -0.9814137 1.1978690 0.2197707
0.2460680 0.0009905 0.5397291 -0.1096758 -1.8979520 2.6568329
0.0990870 -0.0000893 0.1884060 0.8847356 -0.0044614 -3.5965560
0.0346800 0.0000471 0.0258575 0.2964983 1.0142148 1.8521129
C P
83.3331550 0.0012241 -0.0011444 0.0014669 -0.0037213
19.5576110 0.0094389 -0.0089796 0.0144553 -0.0379844
6.0803650 0.0417744 -0.0378456 0.0466373 -0.1698042
2.1793170 0.1318330 -0.1292708 0.2366537 -0.8114152
0.8651500 0.2789119 -0.3784022 0.6088734 0.2421730
0.3619440 0.3668663 -0.2692137 -0.3917793 1.3030673
0.1547400 0.2790591 0.2917542 -0.8700229 -1.2001420
0.0654290 0.1380481 0.5436698 0.4200505 -0.0905452
0.0229000 0.0341950 0.2628308 0.5799497 0.5698009
C D
1.9000000 0.0987312 -0.1455013 0.5637683
0.6650000 0.4529661 -0.5076809 0.4312592
0.2327500 0.4362457 -0.1015630 -1.2779980
0.0814630 0.2719250 0.9251922 0.8354205
C F
1.2500000 0.3113650 -0.5041380
0.5000000 0.5159673 -0.4373719
0.2000000 0.3774231 1.0147246
end
basis "N_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
N S
74761.7150000 0.0000502 -0.0000112 0.0000097 -0.0000121 0.0000187
11123.6540000 0.0003946 -0.0000878 0.0000765 -0.0000903 0.0001293
2512.6857000 0.0020885 -0.0004667 0.0004048 -0.0005179 0.0008218
703.7772900 0.0089079 -0.0019931 0.0017398 -0.0020046 0.0027758
225.4787900 0.0320884 -0.0073033 0.0063456 -0.0083600 0.0137694
79.6158100 0.0974474 -0.0228259 0.0201405 -0.0227440 0.0311642
30.2372830 0.2317895 -0.0592207 0.0524031 -0.0744866 0.1356368
12.2636220 0.3776911 -0.1156121 0.1066517 -0.1108600 0.1355762
5.2650860 0.3187917 -0.1565083 0.1583388 -0.2983389 0.6663341
2.3334710 0.0823782 -0.0231058 -0.0050051 0.3212822 -1.6249420
0.9018560 0.0027905 0.3756476 -0.8418720 1.1710298 -0.3859865
0.3583360 0.0002465 0.5457653 -0.1590563 -0.8649562 3.2306654
0.1410930 -0.0000289 0.2103543 0.5912026 -1.2237930 -3.5174500
0.0493830 0.0000097 0.0127895 0.5766053 1.4445805 1.5200656
N P
126.6665700 0.0011423 -0.0009565 0.0014201 -0.0027058
29.8373890 0.0089591 -0.0075763 0.0125439 -0.0302621
9.3940380 0.0405375 -0.0336947 0.0509913 -0.1190992
3.4051040 0.1294901 -0.1133437 0.2057118 -0.6278549
1.3500000 0.2767808 -0.3055498 0.5452041 -0.2116148
0.5576960 0.3688889 -0.2733953 -0.1522542 1.4074630
0.2324490 0.2934619 0.2019252 -0.8377166 -0.6666649
0.0942640 0.1284683 0.4925344 0.0496595 -0.6807072
0.0329920 0.0390586 0.4098012 0.7459441 0.7498486
N D
2.7500000 0.12053068 -0.1733321 0.61298904
0.9625000 0.50760685 -0.4739903 0.31696608
0.3368750 0.44539556 0.0367881 -1.21666300
0.1179060 0.15876917 0.89316126 0.87035573
N F
1.8000000 0.33068755 -0.7670701
0.7200000 0.55560706 -0.0111511
0.2880000 0.30748869 0.80193318
end
basis "O_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
O S
105374.9500000 0.0000459 -0.0000105 0.0000090 -0.0000109 0.0000181
15679.2400000 0.0003607 -0.0000825 0.0000705 -0.0000822 0.0001213
3534.5447000 0.0019198 -0.0004412 0.0003757 -0.0004675 0.0008093
987.3651600 0.0082067 -0.0018864 0.0016146 -0.0018465 0.0025770
315.9787500 0.0297257 -0.0069540 0.0059340 -0.0075585 0.0137794
111.6542800 0.0904558 -0.0217208 0.0187866 -0.0210868 0.0281112
42.6994510 0.2174054 -0.0568513 0.0494683 -0.0667511 0.1374754
17.3955960 0.3687657 -0.1139635 0.1030399 -0.1093673 0.1220690
7.4383090 0.3372798 -0.1620201 0.1620586 -0.2731431 0.7373493
3.2228620 0.0967505 -0.0333800 0.0009367 0.2097137 -1.7057510
1.2538770 0.0025674 0.3655068 -0.8224251 1.2034807 -0.3504060
0.4951550 0.0013746 0.5520031 -0.1017902 -0.6774694 3.1429946
0.1916650 -0.0001410 0.2236393 0.4253939 -1.4298840 -3.3474810
0.0670830 0.0000683 0.0065745 0.6877028 1.4891068 1.4012375
O P
200.0000000 0.0008933 -0.0008384 0.0012618 -0.0019528
46.5333670 0.0073690 -0.0068491 0.0111628 -0.0243404
14.6218090 0.0349392 -0.0328505 0.0518316 -0.0944754
5.3130640 0.1152985 -0.1100060 0.1978845 -0.5489856
2.1025250 0.2583231 -0.3135263 0.5707652 -0.3495476
0.8502230 0.3696231 -0.3196011 -0.1789291 1.4659089
0.3375970 0.3238789 0.2217243 -0.8982077 -0.7571894
0.1288920 0.1467989 0.5622616 0.2666643 -0.5905673
0.0451120 0.0336127 0.3013251 0.6258994 0.7959321
O D
3.7500000 0.1284934 -0.2182055 0.6242093
1.3125000 0.5211884 -0.4817695 0.2403063
0.4593750 0.4345784 0.1357595 -1.1836420
0.1607810 0.1457409 0.8297734 0.9208722
O F
2.3500000 0.3634111 -0.8835406
0.9400000 0.5621555 0.2262408
0.3760000 0.2635279 0.6722325
end
basis "F_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
F S
103109.4600000 0.0000637 -0.0000148 0.0000151 -0.0000154 0.0000245
15281.0070000 0.0005028 -0.0001172 0.0001187 -0.0001160 0.0001693
3441.5392000 0.0026677 -0.0006239 0.0006363 -0.0006596 0.0010891
967.0948300 0.0112003 -0.0026280 0.0026599 -0.0025500 0.0035621
314.0353400 0.0390980 -0.0093503 0.0096068 -0.0102361 0.0177703
113.4423000 0.1122657 -0.0278490 0.0284336 -0.0267629 0.0358282
44.6447270 0.2472042 -0.0676880 0.0719831 -0.0829345 0.1627494
18.9428740 0.3680345 -0.1230542 0.1310393 -0.1141649 0.1226370
8.5327430 0.2908617 -0.1522180 0.2031617 -0.3160866 0.8037417
3.9194010 0.0781024 -0.0075794 -0.0915990 0.4487239 -2.2316140
1.5681570 0.0035403 0.3759313 -1.0070250 1.1605351 0.6332833
0.6232900 0.0009157 0.5438482 0.0174627 -1.3695700 2.2900002
0.2408610 0.0000765 0.2127746 0.7490027 -0.6041401 -3.1231590
0.0843010 0.0000205 0.0066422 0.3447692 1.2967102 1.5381196
F P
245.3302900 0.0009880 -0.0009793 0.0014003 -0.0021447
56.9190050 0.0082911 -0.0083410 0.0135623 -0.0279769
17.6045680 0.0407390 -0.0407457 0.0606052 -0.1126856
6.2749950 0.1353304 -0.1455266 0.2678220 -0.6847635
2.4470300 0.2809637 -0.3556275 0.5818369 0.0245360
0.9950600 0.3588351 -0.2537163 -0.4280396 1.3824370
0.4039730 0.3038112 0.2808700 -0.7991571 -1.1445170
0.1548100 0.1389379 0.5652035 0.4685214 -0.2020471
0.0541840 0.0258186 0.2323708 0.4862441 0.6854872
F D
5.0000000 0.1303559 -0.2833655 0.6483531
1.7500000 0.5255055 -0.5329589 0.0852813
0.6125000 0.4421640 0.3393474 -1.0762450
0.2143750 0.1232747 0.6772189 1.0003287
F F
3.2000000 0.3564982 -0.8994161
1.2800000 0.5841154 0.2624802
0.5120000 0.2404222 0.6517354
end
basis "Ne_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (14s,9p,4d,3f) -> [5s,4p,3d,2f]
Ne S
166165.0800000 0.0000472 -0.0000111 0.0000138 -0.0000134 0.0000187
23107.5240000 0.0004007 -0.0000942 0.0001155 -0.0001015 0.0001378
5060.1539000 0.0021932 -0.0005180 0.0006492 -0.0006547 0.0009261
1384.6123000 0.0095876 -0.0022665 0.0027632 -0.0023205 0.0031060
436.5125800 0.0350734 -0.0084593 0.0107336 -0.0113825 0.0163981
153.4714800 0.1046517 -0.0260486 0.0318325 -0.0253425 0.0340752
59.3890870 0.2377123 -0.0653597 0.0871960 -0.1058383 0.1609211
24.8619670 0.3696061 -0.1222657 0.1529811 -0.0983722 0.1377601
11.0157040 0.3061609 -0.1585710 0.2847979 -0.5230270 0.8847408
4.9651750 0.0841985 -0.0060287 -0.1929549 1.1226234 -2.8322420
1.9365030 0.0037035 0.3828957 -1.3225880 0.4901401 2.1910109
0.7657280 0.0009654 0.5388649 0.4901279 -1.7379050 0.4452102
0.2955380 0.0000540 0.2114487 0.7546175 0.3977872 -2.2075830
0.1034380 0.0000268 0.0028049 0.0613671 0.8900413 1.5272555
Ne P
234.9450000 0.0015826 -0.0022102 0.0033989 -0.0075907
55.0773850 0.0125767 -0.0185114 0.0363047 -0.0418546
17.3895490 0.0569865 -0.0815212 0.1439289 -0.4327586
6.3895370 0.1681230 -0.2923570 0.7336464 -0.7725174
2.5420820 0.3073860 -0.5403060 -0.1076693 2.1038154
1.0337640 0.3583112 0.0915155 -1.2143150 -1.5972860
0.4187880 0.2786938 0.6090880 0.6410833 -0.0026161
0.1646270 0.0952111 0.2435274 0.3568617 0.6386064
0.0576190 0.0021020 0.0071303 0.0189501 -0.0022546
Ne D
6.4200000 0.1370856 -0.4204726 0.7415580
2.2470000 0.5447100 -0.5592957 -0.3478303
0.7864500 0.4497274 0.7000099 -0.6598257
0.2752575 0.0653709 0.3390023 1.0210673
Ne F
4.1900000 0.3459704 -0.9362870
1.6760000 0.6148682 0.3366642
0.6704000 0.2083229 0.6035397
end
basis "Na_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
Na S
138773.7200000 0.00007636 -0.00001870 0.00000255 -0.00000230 0.00000364 -0.00000170
20325.8990000 0.00052939 -0.00012910 0.00001760 -0.00001600 0.00002582 -0.00001000
5878.6049000 0.00183722 -0.00045110 0.00006160 -0.00005530 0.00008615 -0.00004890
2015.4373000 0.00653431 -0.00159820 0.00021769 -0.00019860 0.00032753 -0.00012770
739.6265800 0.02092231 -0.00521350 0.00071184 -0.00063400 0.00100249 -0.00077750
280.8211600 0.06426610 -0.01627270 0.00221369 -0.00199710 0.00347727 -0.00272200
108.7150100 0.17089923 -0.04645830 0.00632867 -0.00546590 0.00977528 -0.01681110
42.6015720 0.35610342 -0.11144450 0.01509121 -0.01276240 0.02880208 -0.07091840
16.8298170 0.40213461 -0.18537340 0.02530901 -0.01876960 0.05266945 -0.23941720
6.6864486 0.12746393 -0.06005440 0.00808949 -0.00747550 0.02852077 -0.06083470
2.6674877 0.00061064 0.35924086 -0.05305070 0.03897469 -0.18124290 0.78439608
1.0674621 0.00338457 0.57207971 -0.11164110 0.08327536 -0.14683560 0.84719710
0.4281891 -0.00132870 0.22321420 -0.13831340 0.20560497 -0.33984270 -2.0362530
0.1720801 0.00085748 -0.00502860 -0.02990100 -0.04683150 0.65955083 -0.24226820
0.0692588 -0.00047610 0.00595957 0.44900485 -0.79823140 1.8591377 2.3580377
0.0279092 0.00022186 -0.00253770 0.47484493 -0.57595290 -3.5576120 -2.2557800
0.0111633 -0.00006380 0.00078635 0.22905052 1.4408654 1.8865531 0.90445966
Na P
383.7917200 0.00102867 -0.00011860 0.00015162 -0.00018580 0.00002038
94.3980720 0.00743093 -0.00086340 0.00110681 -0.00115460 -0.00049790
32.3615070 0.03273646 -0.00379970 0.00487773 -0.00606080 0.00196514
12.0543520 0.11687036 -0.01384260 0.01792042 -0.01828510 -0.00087320
4.6417186 0.27753763 -0.03315040 0.04350073 -0.05598100 0.05166830
1.8172876 0.39800015 -0.04899740 0.06554272 -0.05672000 -0.01024290
0.7182712 0.32331086 -0.04658270 0.07245938 -0.15067210 0.47624183
0.2855803 0.09433492 -0.03024570 0.09073829 -0.00335500 -0.88974630
0.1139947 0.00109373 0.22294313 -0.76763740 1.5488268 -0.26055090
0.0456292 0.00178158 0.50923252 -0.39771490 -1.8994640 1.9011944
0.0183010 -0.00069800 0.37196823 0.92303779 0.39892154 -2.6344810
0.0073204 0.00022539 0.04475107 0.17065606 0.64929030 1.6808822
Na D
0.8626036 0.02177426 -0.01348600 0.02840092
0.3451418 -0.00721860 -0.00299870 -0.20618900
0.1380969 0.33517471 -0.46667530 -1.2158830
0.0552548 0.36379749 -0.62374900 1.8313353
0.0221019 0.49254995 1.1090949 -0.92087030
Na F
0.3281449 0.01063271 -0.03833350
0.1573473 -0.49599110 -0.30098330
0.0754489 -0.26287320 -0.64602910
0.0301796 -0.47485960 1.1242100
end
basis "Mg_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
Mg S
169973.8700000 0.00007417 -0.00001880 0.00000379 -0.00000440 0.00000684 -0.00000710
24699.0660000 0.00051736 -0.00013060 0.00002638 -0.00003080 0.00004631 -0.00004210
7175.4851000 0.00177276 -0.00045010 0.00009109 -0.00010460 0.00016849 -0.00019220
2478.7920000 0.00623864 -0.00157940 0.00031906 -0.00037490 0.00054725 -0.00044000
917.7325900 0.01976587 -0.00509070 0.00103163 -0.00118030 0.00193137 -0.00229800
351.7514000 0.06017463 -0.01575210 0.00318903 -0.00375480 0.00545737 -0.00428070
137.5155700 0.16016295 -0.04484030 0.00913931 -0.01046200 0.01729461 -0.02100840
54.4302860 0.33917581 -0.10853870 0.02227591 -0.02638960 0.03812473 -0.02842980
21.7225690 0.40883352 -0.18759800 0.03965557 -0.04506790 0.07914147 -0.10871400
8.7194484 0.15183413 -0.08683860 0.01868253 -0.02557030 0.01594961 0.06640619
3.5147166 0.00195927 0.33464216 -0.08001640 0.10765675 -0.13968240 -0.01738970
1.4212132 0.00418518 0.59813818 -0.18827570 0.21164824 -0.53435960 1.1451315
0.5760765 -0.00187660 0.23180428 -0.21162620 0.43129749 -0.28133200 -1.7763260
0.2339525 0.00120338 -0.00693860 0.14066560 -0.96823710 3.0868468 -0.12364070
0.0951560 -0.00067450 0.00680179 0.68477064 -0.97343960 -3.5376010 3.0022439
0.0387510 0.00031460 -0.00280300 0.34545022 1.4680586 1.0258502 -4.2293330
0.0155004 -0.00008880 0.00083003 0.00874972 0.09800990 0.56587909 2.4153747
Mg P
557.1307800 0.00079833 -0.00016120 0.00013230 -0.00021600 0.00031544
135.4838800 0.00589231 -0.00119310 0.00094881 -0.00048420 0.00072367
47.2129580 0.02583591 -0.00524640 0.00431193 -0.00750940 0.01089367
18.0009550 0.09406296 -0.01931180 0.01513244 -0.00373040 0.00243732
7.1146607 0.24134480 -0.05049450 0.04187188 -0.07988840 0.12540044
2.8630240 0.38746464 -0.08296280 0.06595574 0.01126479 0.01067632
1.1640185 0.35595067 -0.08827490 0.09294055 -0.56057880 1.0932302
0.4763047 0.12288168 -0.03970790 0.05017503 0.66659154 -3.2229220
0.1957356 0.00380787 0.42165449 -0.75622220 1.2375291 3.6486214
0.0806783 0.00230283 0.58978450 -0.18127870 -2.3674500 -2.3911980
0.0333266 -0.00085890 0.10380275 1.0389702 1.2973603 0.71760597
0.0133306 0.00027579 0.00502440 0.09524704 0.07151495 0.17597721
Mg D
1.0445644 0.01605667 -0.04289690 0.20912538
0.4857473 0.02264646 0.18907793 -0.90436520
0.2258841 0.46449386 0.77129122 -0.29454590
0.1050415 0.47219231 -0.32119970 1.5734652
0.0420166 0.16336646 -0.76069020 -1.1682750
Mg F
0.4995238 0.00588707 -0.30407460
0.2838668 -0.51196050 -1.1139930
0.1613144 -0.46978720 1.1067098
0.0645258 -0.11745110 0.30597008
end
basis "Al_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
Al S
208459.4900000 0.00007078 -0.00001840 0.00000432 -0.00000430 0.00000648 -0.00000780
29971.5980000 0.00049759 -0.00012920 0.00003029 -0.00003050 0.00004502 -0.00004730
8764.4565000 0.00167444 -0.00043710 0.00010265 -0.00010220 0.00015532 -0.00021000
3060.7073000 0.00580246 -0.00151200 0.00035421 -0.00035890 0.00052217 -0.00047560
1147.4963000 0.01811648 -0.00479430 0.00112743 -0.00111920 0.00171468 -0.00243970
445.7559500 0.05440537 -0.01462910 0.00343446 -0.00348670 0.00506469 -0.00446160
176.7064200 0.14492054 -0.04143990 0.00980341 -0.00974050 0.01501684 -0.02177380
70.9436200 0.31321200 -0.10118870 0.02408671 -0.02459030 0.03577722 -0.03013250
28.7240000 0.41334250 -0.18447700 0.04527494 -0.04498180 0.07132737 -0.11759120
11.6989230 0.19059653 -0.12273700 0.03095121 -0.03404100 0.04282415 0.04163135
4.7853697 0.00707487 0.27348316 -0.07575180 0.08910950 -0.13355890 -0.03258050
1.9637518 0.00484032 0.61530733 -0.22480450 0.22809994 -0.44484980 1.2270504
0.8078594 -0.00233010 0.28146024 -0.25485420 0.38525013 -0.52149340 -1.4506900
0.3329906 0.00153518 -0.00503600 0.20149503 -0.80088860 2.9480591 -1.2018800
0.1374693 -0.00086880 0.00796206 0.68310534 -0.99962600 -2.5769960 4.2755051
0.0568238 0.00040223 -0.00353640 0.30782923 1.1980110 -0.19367300 -4.7783590
0.0227295 -0.00011120 0.00100247 0.02408008 0.36451428 1.1061036 2.3292396
Al P
677.7645800 0.00079717 -0.00013730 0.00015515 -0.00016860 0.00036347
164.8344200 0.00589941 -0.00101230 0.00113147 -0.00108570 0.00162437
57.6834240 0.02586307 -0.00449520 0.00508163 -0.00558830 0.01256209
22.1086740 0.09471373 -0.01657140 0.01841598 -0.01713210 0.02439129
8.7877514 0.24484796 -0.04414490 0.05014804 -0.05622460 0.13515491
3.5570874 0.39837993 -0.07248030 0.08138367 -0.07224890 0.06998835
1.4548780 0.35294610 -0.07465500 0.09799899 -0.16960580 0.56219989
0.5989363 0.10280005 0.01880214 -0.01844020 0.10547020 -1.5475220
0.2476373 0.00234580 0.27739515 -0.62774810 1.0958721 0.33806270
0.1026995 0.00175805 0.44207475 -0.24598520 -0.80230420 1.6903272
0.0426853 -0.00053410 0.29055057 0.35129892 -0.92384590 -2.2150650
0.0170741 0.00019528 0.16625332 0.65543563 1.1608148 1.1012016
Al D
1.2673144 0.01856849 -0.00676530 0.15132202
0.5095130 0.11745821 0.20578256 -0.90596570
0.2048453 0.50149748 0.54053298 -0.04591540
0.0823563 0.37968233 -0.08920980 1.2672360
0.0329425 0.20021391 -0.87110670 -0.98171750
Al F
0.5623111 0.08418120 -0.20789430
0.2707661 0.45945383 -0.40496500
0.1303803 0.38017523 -0.17522960
0.0521521 0.29286740 0.97536728
end
basis "Si_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
Si S
250095.9700000 0.00006815 -0.00001820 0.00000470 -0.00000490 0.00000688 -0.00000870
35803.2000000 0.00048017 -0.00012780 0.00003305 -0.00003480 0.00004735 -0.00005180
10522.4830000 0.00159626 -0.00042650 0.00011064 -0.00011490 0.00016522 -0.00023760
3701.7745000 0.00547507 -0.00146180 0.00037778 -0.00040070 0.00053088 -0.00049020
1399.3933000 0.01693706 -0.00458450 0.00119120 -0.00123290 0.00179852 -0.00273600
548.3889500 0.05041784 -0.01387010 0.00359228 -0.00382010 0.00503523 -0.00444650
219.3626900 0.13450267 -0.03917820 0.01024273 -0.01061380 0.01559960 -0.02415990
88.8822590 0.29476401 -0.09635060 0.02530364 -0.02708780 0.03568620 -0.03015270
36.3233770 0.41279726 -0.18176200 0.04932521 -0.05122020 0.07863781 -0.13753650
14.9334630 0.21885760 -0.14523390 0.04049616 -0.04663010 0.04948931 0.04506541
6.1663485 0.01352631 0.22989807 -0.06985640 0.09190140 -0.11137450 -0.07232060
2.5545565 0.00478761 0.62379847 -0.25411200 0.26901327 -0.55229290 1.4944138
1.0609507 -0.00235090 0.31543582 -0.28611330 0.46077703 -0.38840900 -2.0022500
0.4415024 0.00157700 -0.00276260 0.24639415 -1.0562010 2.9534782 -0.5249362
0.1840168 -0.00091180 0.00903722 0.68019181 -0.78471120 -2.8556020 3.7709274
0.0767962 0.00041644 -0.00390620 0.28966706 1.2042630 0.09215286 -4.5574770
0.0307185 -0.00011400 0.00111144 0.02414823 0.29679859 1.0348260 2.2867174
Si P
843.5338200 0.00074369 -0.00015740 0.00016602 -0.00019250 0.00040030
204.9072600 0.00552015 -0.00116560 0.00119789 -0.00115190 0.00205111
72.2487870 0.02411287 -0.00515290 0.00545750 -0.00647660 0.01387012
27.9613650 0.08883573 -0.01917230 0.01962832 -0.01827540 0.03298719
11.2322820 0.23494251 -0.05231320 0.05586579 -0.06800600 0.15230781
4.5969373 0.39732250 -0.09000870 0.09197956 -0.07758320 0.11866287
1.9014833 0.36181185 -0.09250120 0.11503921 -0.21432990 0.47363973
0.7917828 0.10524773 0.03870909 -0.06483660 0.25572048 -1.6830250
0.3311662 0.00256555 0.34152769 -0.68318220 1.0777334 0.83716261
0.1389423 0.00177329 0.46110561 -0.16360950 -1.2446840 1.1989226
0.0584257 -0.00045410 0.25855921 0.61750164 -0.38355030 -2.0733870
0.0233703 0.00017881 0.07566560 0.44097775 1.0225198 1.1887014
Si D
2.0105333 0.02221051 -0.00195270 0.13166768
0.7910981 0.10356980 0.15356092 -0.66150530
0.3112787 0.50813164 0.48959332 -0.45910920
0.1224809 0.35117535 0.11387560 1.5443036
0.0489924 0.25071127 -0.98489900 -0.99944500
Si F
0.7184925 0.11009981 -0.17967440
0.3474446 0.46295659 -0.23375030
0.1680153 0.32345259 -0.47263890
0.0672061 0.34355047 1.1086961
end
basis "P_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
P S
296647.5500000 0.00006562 -0.00001780 0.00000495 -0.00000380 0.00000594 -0.00000860
42380.0300000 0.00046254 -0.00012560 0.00003483 -0.00002680 0.00004144 -0.00005490
12503.8560000 0.00152412 -0.00041530 0.00011560 -0.00008660 0.00013959 -0.00021710
4422.4937000 0.00518926 -0.00141400 0.00039175 -0.00030500 0.00046280 -0.00056060
1681.8478000 0.01595159 -0.00440030 0.00122727 -0.00091310 0.00148861 -0.00240580
663.2149000 0.04720087 -0.01323730 0.00367506 -0.00287280 0.00434089 -0.00514180
267.0058500 0.12619981 -0.03733840 0.01047976 -0.00779880 0.01277688 -0.02090760
108.8959200 0.27982529 -0.09244400 0.02602575 -0.02049300 0.03096216 -0.03617190
44.7973140 0.41030382 -0.17908160 0.05218594 -0.03865600 0.06543104 -0.11613130
18.5403120 0.24188220 -0.16174870 0.04842224 -0.04197400 0.05707014 -0.02312510
7.7070995 0.02071709 0.19399810 -0.06270700 0.06559604 -0.09386140 0.01864200
3.2143750 0.00443622 0.62785121 -0.27648210 0.19549449 -0.41005510 1.1215665
1.3440127 -0.00216870 0.34320722 -0.31132840 0.38636227 -0.48607910 -0.63232570
0.5630870 0.00148760 -0.00010200 0.27584791 -0.75348860 1.95041420 -2.9275670
0.2362870 -0.00087720 0.00993085 0.67745539 -0.54814350 -0.29309150 5.8115095
0.0992811 0.00039698 -0.00418080 0.28560830 0.26985002 -2.30754900 -5.0211630
0.0397124 -0.00010790 0.00119275 0.01675006 0.97010724 1.77847660 1.9270723
P P
1018.4122000 0.00071159 -0.00016880 0.00015264 -0.00022110 0.00040331
247.3982000 0.00528387 -0.00125010 0.00110387 -0.00137890 0.00219003
87.7904820 0.02297828 -0.00550960 0.00500340 -0.00741670 0.01392847
34.2486000 0.08494327 -0.02057220 0.01814153 -0.02236340 0.03590870
13.8770140 0.22803285 -0.05717830 0.05241729 -0.07944690 0.15612489
5.7303098 0.39658377 -0.10153640 0.08911554 -0.10183150 0.14452546
2.3920068 0.36766734 -0.10487000 0.10677427 -0.22045860 0.41344622
1.0052767 0.10640781 0.05753445 -0.07211440 0.35066535 -1.6508330
0.4243929 0.00281028 0.37524649 -0.60909640 0.97783112 0.86123612
0.1797306 0.00165268 0.45668244 -0.16157330 -1.1218990 1.2175016
0.0762910 -0.00040110 0.22572156 0.54191860 -0.50591410 -2.1157790
0.0305164 0.00016315 0.06188888 0.53980064 1.0263412 1.1923436
P D
2.7201853 0.02567866 -0.01281640 0.14954306
1.0722222 0.12037513 0.17873934 -0.66586430
0.4226405 0.55955359 0.50423470 -0.40061210
0.1665933 0.37100935 -0.11770020 1.5341916
0.0666373 0.12126366 -0.88859820 -1.0950090
P F
0.8944019 0.17144038 -0.37580420
0.4408723 0.50049572 -0.39497070
0.2173166 0.37145759 0.26674267
0.0869266 0.13902900 0.76247795
end
basis "S_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
S S
346348.2300000 0.00006370 -0.00001760 0.00000516 -0.00000380 0.00000585 -0.00000910
49391.1460000 0.00044935 -0.00012410 0.00003629 -0.00002730 0.00004096 -0.00005710
14610.9900000 0.00147142 -0.00040760 0.00011970 -0.00008760 0.00013668 -0.00023300
5187.2095000 0.00498429 -0.00138200 0.00040336 -0.00030730 0.00045296 -0.00056250
1980.9676000 0.01525241 -0.00427630 0.00125841 -0.00091510 0.00144216 -0.00257760
784.6313900 0.04494424 -0.01281620 0.00374805 -0.00286710 0.00420970 -0.00506850
317.3277900 0.12035338 -0.03610970 0.01069509 -0.00777990 0.01231522 -0.02231470
130.0197600 0.26908335 -0.08987260 0.02665475 -0.02053900 0.03016574 -0.03570240
53.7382080 0.40722490 -0.17728880 0.05454724 -0.03956760 0.06449660 -0.12800240
22.3458960 0.25831856 -0.17312010 0.05462756 -0.04600480 0.06268013 -0.02145890
9.3332512 0.02714669 0.16887115 -0.05692420 0.06098330 -0.08761680 -0.01890560
3.9111868 0.00400872 0.63115534 -0.29658550 0.20575809 -0.39434690 1.29060600
1.6432066 -0.00192710 0.36103178 -0.32932730 0.40570893 -0.55180690 -0.88556930
0.6917456 0.00134644 0.00184135 0.30470795 -0.81899290 1.99993610 -2.71487600
0.2916736 -0.00081150 0.01069710 0.67383630 -0.44471340 -0.27829840 5.68938710
0.1231441 0.00036382 -0.00432300 0.27748421 0.18735812 -2.35282500 -4.92890200
0.0492576 -0.00009870 0.00124248 0.01304772 1.00722580 1.79232710 1.86654110
S P
1129.1269000 0.00077145 -0.00019700 0.00018333 -0.00028000 0.00043230
274.0351500 0.00572945 -0.00146240 0.00130515 -0.00172590 0.00288638
97.4025840 0.02477182 -0.00640040 0.00600239 -0.00940080 0.01459323
38.0855180 0.09109122 -0.02387630 0.02129088 -0.02797840 0.04821802
15.4710330 0.24064577 -0.06532010 0.06221627 -0.10067960 0.16282315
6.4056590 0.40976882 -0.11476930 0.09978781 -0.11767160 0.20594756
2.6812828 0.35226804 -0.10657020 0.11944864 -0.25665430 0.24014052
1.1300050 0.08382797 0.11048130 -0.15959890 0.68243796 -1.82669700
0.4783995 0.00271787 0.41795827 -0.67011450 0.66515564 1.80214550
0.2031805 0.00078655 0.42517813 0.01331064 -1.44513800 0.02939534
0.0864923 0.00011535 0.19228231 0.64871747 0.12745221 -1.46966500
0.0345969 0.00003404 0.04207771 0.37095119 0.77294449 1.12615110
S D
3.0053679 0.03293922 -0.03191870 0.15012046
1.2172976 0.16386221 0.29392107 -0.82383320
0.4930556 0.58677406 0.46210890 -0.04964110
0.1997078 0.31916052 -0.32360540 1.32176930
0.0798831 0.08508563 -0.75561170 -1.11803800
S F
1.1000988 0.20845644 -0.59442000
0.5272133 0.55071337 -0.33649890
0.2526627 0.33354097 0.71034940
0.1010651 0.06724721 0.35946202
end
basis "Cl_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
Cl S
399432.4700000 0.00006215 -0.00001740 0.00000531 -0.00000470 0.00000595 -0.00000920
56908.8330000 0.00043838 -0.00012290 0.00003739 -0.00003370 0.00004122 -0.00005590
16874.7690000 0.00142781 -0.00040130 0.00012271 -0.00010830 0.00013955 -0.00024330
6010.0278000 0.00481620 -0.00135560 0.00041159 -0.00037410 0.00044686 -0.00051850
2303.2830000 0.01468157 -0.00417440 0.00127960 -0.00112330 0.00146844 -0.00270980
915.6599400 0.04311398 -0.01247260 0.00379416 -0.00346090 0.00411004 -0.00455620
371.7200900 0.11558388 -0.03510470 0.01083171 -0.00951860 0.01251189 -0.02342010
152.8910900 0.26016348 -0.08775020 0.02707379 -0.02486630 0.02954625 -0.03194480
63.4363030 0.40382380 -0.17564250 0.05631797 -0.04964540 0.06763368 -0.13915220
26.4817230 0.27179877 -0.18206990 0.05980454 -0.05901320 0.06396442 -0.00532620
11.1041120 0.03338125 0.14753370 -0.05113350 0.06729192 -0.07622940 -0.08114670
4.6716289 0.00356211 0.63295111 -0.31267210 0.26850578 -0.44555880 1.49579950
1.9704520 -0.00165600 0.37614178 -0.34374380 0.51536265 -0.53191500 -1.37186000
0.8327946 0.00117962 0.00380802 0.32577967 -1.11610500 2.38922930 -2.02018700
0.3525409 -0.00073110 0.01133746 0.66892575 -0.52914520 -1.29926400 5.24741420
0.1494341 0.00032425 -0.00444450 0.27170146 0.76655700 -1.50478700 -4.98513400
0.0597736 -0.00008790 0.00129047 0.01386816 0.59696595 1.65737770 2.06108180
Cl P
1288.9716000 0.00078181 -0.00021070 0.00020575 -0.00031720 0.00045514
312.2443000 0.00581729 -0.00157040 0.00146090 -0.00194620 0.00362539
111.3463400 0.02503057 -0.00683040 0.00673436 -0.01067180 0.01501985
43.7360870 0.09188004 -0.02552010 0.02376316 -0.03157490 0.06149816
17.8565240 0.24258072 -0.06974890 0.07010553 -0.11574860 0.16963861
7.4327659 0.41394424 -0.12387560 0.11161894 -0.12908650 0.28532032
3.1282538 0.34789086 -0.10851620 0.12978530 -0.27649330 0.03758123
1.3257214 0.07717314 0.13894281 -0.23354130 0.89183689 -1.85478400
0.5644191 0.00312835 0.42954359 -0.67189630 0.41342424 2.43376840
0.2410741 0.00050049 0.40829131 0.10952051 -1.53837700 -0.94026680
0.1032089 0.00034786 0.18156256 0.66424757 0.46781029 -0.77329620
0.0412836 -0.00002380 0.03396053 0.30179468 0.59904463 0.92109142
Cl D
3.6204561 0.03682298 -0.04843800 0.16746529
1.4775717 0.17638808 0.39297464 -0.94489600
0.6030230 0.59139283 0.47951806 0.27892621
0.2461043 0.30996037 -0.56212450 1.04819660
0.0984417 0.06672018 -0.56257760 -1.12710900
Cl F
1.3568964 0.22438063 -0.68736230
0.6613646 0.56956395 -0.26104400
0.3223556 0.30148671 0.82343588
0.1289422 0.04940109 0.21671325
end
basis "Ar_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (17s,12p,5d,4f) -> [6s,5p,3d,2f]
Ar S
455476.7700000 0.00006096 -0.00001730 0.00000544 -0.00000530 0.00000579 -0.00001010
64817.7430000 0.00043020 -0.00012220 0.00003829 -0.00003750 0.00003978 -0.00005880
19256.9870000 0.00139466 -0.00039690 0.00012513 -0.00012020 0.00013641 -0.00027260
6877.0073000 0.00468779 -0.00133670 0.00041795 -0.00041340 0.00042380 -0.00051080
2643.4877000 0.01424066 -0.00409860 0.00129572 -0.00123820 0.00143205 -0.00305700
1054.2375000 0.04169365 -0.01221340 0.00382578 -0.00379760 0.00386068 -0.00436370
429.3712200 0.11183053 -0.03433220 0.01092652 -0.01045540 0.01216691 -0.02637120
177.1885900 0.25298878 -0.08610070 0.02735689 -0.02735260 0.02778303 -0.03036920
73.7639450 0.40044790 -0.17427680 0.05765806 -0.05546770 0.06724781 -0.16095030
30.8970070 0.28245090 -0.18902660 0.06394978 -0.06865230 0.06200867 0.01248080
12.9994820 0.03906305 0.13009718 -0.04572820 0.07055596 -0.06041520 -0.15431860
5.4876793 0.00314565 0.63399171 -0.32577250 0.30115546 -0.46387010 1.83591150
2.3225716 -0.00139160 0.38815020 -0.35331040 0.61789886 -0.49311320 -2.05303400
0.9849807 0.00101034 0.00573222 0.33817566 -1.4337740 2.41394970 -1.20832800
0.4183973 -0.00064850 0.01193554 0.66223091 -0.27094710 -1.53597500 4.63521250
0.1779594 0.00028402 -0.00449410 0.27636906 0.77596409 -1.27729400 -4.69611700
0.0711838 -0.00007710 0.00131952 0.00949692 0.50334371 1.63788950 1.98829450
Ar P
1462.4962000 0.00078756 -0.00022120 0.00029752 -0.00045430 0.00038932
354.0673100 0.00586048 -0.00165140 0.00201545 -0.00318150 0.00580901
126.6977900 0.02510137 -0.00713990 0.00979652 -0.01511580 0.01133247
49.9890950 0.09200774 -0.02671710 0.03265686 -0.05279920 0.10360929
20.5092950 0.24317197 -0.07307220 0.10366041 -0.17027200 0.13463887
8.5804641 0.41674542 -0.13132950 0.14799999 -0.23127500 0.54075660
3.6301049 0.34542045 -0.10964210 0.20744830 -0.20352810 -0.95625510
1.5465280 0.07305360 0.16048636 -0.50796850 1.7452925 -0.50691800
0.6619369 0.00294397 0.43595556 -0.80424020 -1.3963030 2.32780040
0.2842428 -0.00023940 0.40458441 0.69669502 -0.47271850 -2.63217100
0.1223463 0.00028995 0.17125106 0.46331690 0.89125570 1.09251950
0.0489385 -0.00009340 0.01351308 0.04908714 0.06889766 0.35266723
Ar D
4.3288417 0.04003444 -0.05753400 0.16735357
1.7742302 0.18334334 0.42320227 -0.96674040
0.7271906 0.59072873 0.45075094 0.33376377
0.2980482 0.30437283 -0.56963190 1.0041472
0.1192193 0.06258812 -0.55102580 -1.1194440
Ar F
1.6311740 0.23597497 -0.76592680
0.8203288 0.57618801 -0.17377420
0.4125491 0.27800823 0.84810472
0.1650196 0.04019225 0.16638315
end
basis "Sc_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Sc S
2715278.0000000 0.0000090 -0.0000026 0.0000009 -0.0000002 0.0000003 -0.0000005 0.0000006 -0.0000001
406598.4000000 0.0000703 -0.0000206 0.0000073 -0.0000018 0.0000026 -0.0000038 0.0000051 -0.0000006
92530.0400000 0.0003694 -0.0001083 0.0000381 -0.0000094 0.0000134 -0.0000189 0.0000233 -0.0000032
26207.9200000 0.0015573 -0.0004572 0.0001611 -0.0000397 0.0000578 -0.0000858 0.0001174 -0.0000147
8549.4290000 0.0056382 -0.0016613 0.0005853 -0.0001442 0.0002037 -0.0002847 0.0003393 -0.0000471
3085.9750000 0.0180645 -0.0053748 0.0018971 -0.0004669 0.0006854 -0.0010311 0.0014477 -0.0001781
1203.1720000 0.0514455 -0.0156732 0.0055403 -0.0013666 0.0019141 -0.0026293 0.0029955 -0.0004298
498.4869000 0.1270708 -0.0408387 0.0145393 -0.0035806 0.0053127 -0.0081465 0.0118564 -0.0014226
216.7360000 0.2549055 -0.0918668 0.0330654 -0.0081804 0.0112847 -0.0150018 0.0155321 -0.0024011
97.8747600 0.3601745 -0.1648338 0.0611512 -0.0151200 0.0230985 -0.0371952 0.0587888 -0.0066727
45.2043300 0.2699414 -0.1809127 0.0702076 -0.0175994 0.0222344 -0.0235795 0.0052831 -0.0031433
20.2118700 0.0616375 0.0516540 -0.0211135 0.0055080 0.0001243 -0.0227982 0.0943456 -0.0060979
9.5747510 -0.0013701 0.5047500 -0.2706528 0.0700532 -0.1221890 0.2364863 -0.4657996 0.0462529
4.5403460 0.0020534 0.5045812 -0.4405492 0.1231272 -0.1477969 0.1308505 0.1041548 0.0173934
1.9956870 -0.0009541 0.0939370 0.0628539 -0.0280459 -0.0347018 0.2384111 -0.8841851 0.0482464
0.9422150 0.0004355 -0.0029708 0.7169126 -0.2441728 0.6462219 -1.7711660 4.0066269 -0.4068684
0.4178450 -0.0001870 0.0024825 0.4428795 -0.3251997 0.1555692 1.2977682 -4.9789490 0.4679794
0.0957610 0.0000967 -0.0008017 0.0233073 0.3583295 -2.2761670 3.2708298 7.8741989 0.6991548
0.0513510 -0.0000937 0.0007654 -0.0137221 0.6075220 1.1541231 -6.6504470 -9.8562820 -3.3040690
0.0238780 0.0000413 -0.0003371 0.0046301 0.2097175 0.7308993 4.2639247 5.3279198 4.8196833
0.0095510 -0.0000096 0.0000780 -0.0009669 0.0073593 0.1027599 -0.7124651 -1.3691380 -2.8589620
Sc P
4609.8850000 0.0001918 -0.0000645 0.0000189 -0.0000241 0.0000314 -0.0000037 0.0000672
1092.1560000 0.0016801 -0.0005647 0.0001680 -0.0002160 0.0002819 -0.0000938 0.0003305
354.3368000 0.0092753 -0.0031416 0.0009226 -0.0011749 0.0015307 -0.0001810 0.0032736
134.8076000 0.0375290 -0.0128483 0.0038300 -0.0049286 0.0064337 -0.0021692 0.0073190
56.6025800 0.1149024 -0.0405378 0.0119347 -0.0152035 0.0198190 -0.0018707 0.0439947
25.3341000 0.2543925 -0.0928768 0.0279651 -0.0361671 0.0472648 -0.0184364 0.0413291
11.7403300 0.3799166 -0.1476504 0.0435437 -0.0555018 0.0728437 0.0051707 0.2160601
5.5692590 0.3095556 -0.1128068 0.0352851 -0.0466614 0.0644011 -0.0738196 -0.0475428
2.5949580 0.0871398 0.1576162 -0.0616862 0.0872214 -0.1191742 0.1428568 0.2380645
1.1963510 0.0025610 0.4713696 -0.1580190 0.2226945 -0.3825440 -0.0968099 -2.5585690
0.5350590 0.0012268 0.4300995 -0.2229972 0.3619737 -0.3938980 0.4540342 4.3170993
0.2207760 -0.0004759 0.1018083 0.1584348 -0.8883579 2.1980040 -1.4529900 -3.6818300
0.0883100 0.0002264 -0.0018422 0.7024475 -0.4095998 -2.3969200 2.6286388 2.2837762
0.0353240 -0.0001110 0.0029025 0.2812042 0.9190593 0.8963610 -3.1324930 -1.0737060
0.0141300 0.0000347 -0.0007827 0.0134820 0.2131487 0.3514869 1.9608482 0.2849510
Sc D
110.2197000 0.0008259 -0.0007236 0.0008882 -0.0007975 0.0013188
32.8004100 0.0066811 -0.0058209 0.0072729 -0.0057483 0.0155258
12.3130000 0.0281594 -0.0247912 0.0305347 -0.0273494 0.0465941
5.0638190 0.0837259 -0.0737296 0.0926305 -0.0710894 0.2084908
2.2255470 0.1784011 -0.1578620 0.1989052 -0.1928455 0.2867545
0.9923430 0.2672948 -0.2208510 0.2656771 -0.1787391 0.5827251
0.4363610 0.3037322 -0.2096235 0.0901413 -0.0390972 -2.1646690
0.1857050 0.2950185 0.0538654 -0.6584846 1.3740417 2.1845099
0.0734410 0.1990362 0.4382646 -0.3970143 -1.9858830 -1.2561690
0.0293760 0.0988050 0.5100448 0.8953851 1.1614700 0.4427117
Sc F
2.8415000 0.0345776 -0.0957320 0.1359995
1.1263000 0.0978527 -0.2169838 0.3321327
0.4464000 0.3495356 -0.5764450 0.4938045
0.1769000 0.5449483 0.1468281 -1.2477000
0.0701000 0.2305404 0.5750650 0.8152544
0.0278000 0.0309622 0.2099214 0.2046911
Sc G
1.6071000 -0.0312478 -0.1712605
0.6317000 -0.1991247 -0.4022881
0.2483000 -0.4351061 0.0551703
0.0976000 -0.1645448 0.4427408
end
basis "Ti_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Ti S
3014643.0000000 0.0000089 -0.0000026 0.0000009 -0.0000002 0.0000003 -0.0000007 0.0000007 -0.0000008
451432.9000000 0.0000693 -0.0000205 0.0000073 -0.0000018 0.0000026 -0.0000053 0.0000053 -0.0000053
102733.8000000 0.0003644 -0.0001077 0.0000385 -0.0000095 0.0000135 -0.0000263 0.0000292 -0.0000328
29098.1700000 0.0015364 -0.0004548 0.0001626 -0.0000401 0.0000587 -0.0001200 0.0001161 -0.0001114
9492.3300000 0.0055628 -0.0016529 0.0005909 -0.0001458 0.0002057 -0.0003962 0.0004557 -0.0005304
3426.3460000 0.0178286 -0.0053485 0.0019160 -0.0004727 0.0006977 -0.0014435 0.0013422 -0.0012205
1335.8960000 0.0508118 -0.0156089 0.0055992 -0.0013822 0.0019315 -0.0036579 0.0044136 -0.0053556
553.5026000 0.1257180 -0.0407222 0.0147171 -0.0036347 0.0054314 -0.0114497 0.0100605 -0.0083821
240.6925000 0.2529935 -0.0918764 0.0335677 -0.0083071 0.0114025 -0.0209347 0.0276626 -0.0360300
108.7293000 0.3595943 -0.1655028 0.0623753 -0.0154849 0.0239193 -0.0529136 0.0402696 -0.0248957
50.2645700 0.2724695 -0.1836009 0.0724054 -0.0181067 0.0224097 -0.0331418 0.0732413 -0.1229543
22.5800400 0.0635956 0.0477232 -0.0196954 0.0049579 0.0024417 -0.0357299 -0.0567999 0.1703617
10.7143200 -0.0012245 0.5057851 -0.2781485 0.0727455 -0.1299470 0.3473759 -0.1696599 -0.0254700
5.0935460 0.0020117 0.5066198 -0.4477923 0.1246226 -0.1441239 0.1962175 -0.7656318 1.4237522
2.2441830 -0.0009357 0.0946475 0.0757183 -0.0301251 -0.0426621 0.2160055 1.3773327 -3.6999680
1.0595700 0.0004205 -0.0028028 0.7218245 -0.2547207 0.6877107 -2.5428950 0.7186221 3.4250863
0.4688490 -0.0001776 0.0024413 0.4330537 -0.3112813 0.0897037 2.5344706 -2.5670770 -1.0095400
0.1061430 0.0000864 -0.0007298 0.0219039 0.3964178 -2.2007160 0.6548118 5.2087230 -2.3953330
0.0552620 -0.0000829 0.0006979 -0.0125651 0.5823944 1.1681766 -3.0783880 -5.9829570 5.6662256
0.0254650 0.0000376 -0.0003147 0.0045014 0.1989806 0.6824757 2.1852588 1.8991192 -5.7117110
0.0101860 -0.0000090 0.0000749 -0.0009663 0.0046510 0.0967020 -0.1213722 0.4757467 2.6957932
Ti P
5181.1570000 0.0001872 -0.0000643 0.0000178 -0.0000246 0.0000372 -0.0000550 0.0000344
1227.4610000 0.0016414 -0.0005635 0.0001578 -0.0002160 0.0003035 -0.0004423 0.0007457
398.2712000 0.0090830 -0.0031425 0.0008699 -0.0012036 0.0018182 -0.0026841 0.0016752
151.5867000 0.0368951 -0.0129043 0.0036210 -0.0049522 0.0069432 -0.0100919 0.0173989
63.6963300 0.1135599 -0.0409507 0.0113629 -0.0157336 0.0239153 -0.0352776 0.0193675
28.5473300 0.2531790 -0.0946030 0.0267991 -0.0365861 0.0502972 -0.0726365 0.1481120
13.2612900 0.3801676 -0.1513956 0.0421416 -0.0594490 0.0959397 -0.1449412 -0.0041436
6.3103520 0.3102000 -0.1141409 0.0336818 -0.0467846 0.0578602 -0.1424794 0.6359246
2.9518750 0.0877741 0.1632057 -0.0589850 0.0794480 -0.0884661 0.3112594 -1.9129570
1.3653700 0.0029491 0.4732173 -0.1512272 0.2762838 -0.6566446 1.4389468 1.3110787
0.6114150 0.0013194 0.4245132 -0.2034795 0.2714219 0.1103128 -2.7808870 0.7177975
0.2525480 -0.0004215 0.1018377 0.1180617 -0.7924697 1.6148571 1.8524065 -2.2401480
0.1010190 0.0002198 -0.0016787 0.6938395 -0.4631748 -1.7484960 -0.0721023 2.9090753
0.0404080 -0.0001063 0.0028392 0.3145852 0.8432116 0.3163034 -1.1494250 -2.7064500
0.0161630 0.0000332 -0.0007664 0.0163869 0.2904509 0.6338804 0.9777475 1.4239416
Ti D
134.3565000 0.0008295 -0.0006682 0.0010701 -0.0014503 0.0022858
40.0418900 0.0068672 -0.0054960 0.0090356 -0.0123965 0.0165219
15.1297600 0.0297829 -0.0241325 0.0392576 -0.0542237 0.0871351
6.2769900 0.0897360 -0.0729395 0.1244016 -0.1780062 0.2517754
2.7814100 0.1933983 -0.1579535 0.2501025 -0.3354542 0.5408700
1.2536020 0.2893468 -0.2164335 0.2800033 -0.1876683 -0.6428651
0.5574050 0.3179441 -0.1822406 -0.0889985 0.7838004 -0.8091268
0.2397590 0.2758861 0.1262455 -0.6260252 0.2236343 1.8533725
0.0952870 0.1593833 0.4480513 -0.2487541 -1.2876010 -1.6510520
0.0381150 0.0705435 0.4841333 0.8157396 0.9641309 0.7664389
Ti F
4.2464000 0.0390840 -0.1220177 0.2385937
1.6831000 0.1338314 -0.3671189 0.5542357
0.6671000 0.3651079 -0.4991231 -0.1951449
0.2644000 0.4949678 0.2551840 -0.7351700
0.1048000 0.2514447 0.5221382 0.6567922
0.0415000 0.0383294 0.1120723 0.2690218
Ti G
2.4017000 0.1052200 -0.3879583
0.9440000 0.3397169 -0.5519254
0.3710000 0.5641176 0.1803736
0.1458000 0.2853114 0.6041549
end
basis "V_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
V S
3321857.0000000 0.0000088 -0.0000026 0.0000010 -0.0000002 0.0000004 -0.0000007 0.0000007 -0.0000010
497435.6000000 0.0000687 -0.0000204 0.0000074 -0.0000017 0.0000033 -0.0000054 0.0000052 -0.0000068
113202.7000000 0.0003610 -0.0001075 0.0000389 -0.0000092 0.0000166 -0.0000272 0.0000291 -0.0000415
32063.3300000 0.0015221 -0.0004539 0.0001642 -0.0000387 0.0000731 -0.0001222 0.0001132 -0.0001445
10459.6200000 0.0055116 -0.0016501 0.0005967 -0.0001408 0.0002521 -0.0004100 0.0004553 -0.0006669
3775.5060000 0.0176685 -0.0053400 0.0019353 -0.0004567 0.0008723 -0.0014655 0.0013015 -0.0016013
1472.0400000 0.0503829 -0.0155934 0.0056582 -0.0013356 0.0023584 -0.0038066 0.0044392 -0.0066923
609.9331000 0.1248088 -0.0407234 0.0148922 -0.0035183 0.0068381 -0.0115934 0.0096860 -0.0112466
265.2634000 0.2517261 -0.0920841 0.0340407 -0.0080547 0.0138569 -0.0220919 0.0282013 -0.0447482
119.8607000 0.3592265 -0.1663647 0.0634934 -0.0150827 0.0306954 -0.0533435 0.0380197 -0.0365416
55.4489100 0.2741645 -0.1858041 0.0742181 -0.0177395 0.0261509 -0.0382363 0.0785707 -0.1494322
24.9837200 0.0648633 0.0458546 -0.0190800 0.0045536 0.0087449 -0.0290722 -0.0683235 0.1911058
11.8805600 -0.0011662 0.5080706 -0.2857174 0.0716582 -0.1768010 0.3455982 -0.1473641 0.0690568
5.6603110 0.0019828 0.5069204 -0.4524590 0.1202978 -0.1591614 0.2579282 -0.8290211 1.6920091
2.4957030 -0.0009224 0.0943099 0.0900779 -0.0329731 -0.0836276 0.0217532 1.6312245 -4.9696740
1.1778660 0.0004099 -0.0027022 0.7250874 -0.2473306 1.0114782 -2.4028060 0.2319292 5.2939638
0.5200440 -0.0001702 0.0024007 0.4230042 -0.2854831 -0.2280242 2.7076750 -2.1521470 -2.3972030
0.1159650 0.0000789 -0.0006790 0.0204298 0.3533115 -2.2695010 -0.2510840 4.8952066 -0.6675687
0.0589380 -0.0000752 0.0006463 -0.0116477 0.5907965 1.6065987 -2.0254350 -5.9635710 3.3872267
0.0269460 0.0000349 -0.0002988 0.0043226 0.2222752 0.3016373 1.7930871 2.1703029 -4.3018660
0.0107780 -0.0000085 0.0000727 -0.0009541 0.0040419 0.1303343 -0.0337238 0.3787137 2.2468474
V P
5777.3770000 0.0001836 -0.0000641 0.0000179 -0.0000293 0.0000376 -0.0000574 0.0000472
1368.6740000 0.0016111 -0.0005626 0.0001583 -0.0002555 0.0003106 -0.0004796 0.0007979
444.1233000 0.0089331 -0.0031441 0.0008760 -0.0014369 0.0018430 -0.0028100 0.0023232
169.0991000 0.0364077 -0.0129556 0.0036529 -0.0058937 0.0071563 -0.0110448 0.0187410
71.1019100 0.1125593 -0.0413180 0.0115437 -0.0189794 0.0244701 -0.0372458 0.0291005
31.9031100 0.2523889 -0.0961060 0.0273536 -0.0440556 0.0528094 -0.0816956 0.1583017
14.8510900 0.3804875 -0.1545839 0.0434320 -0.0731849 0.0989191 -0.1530986 0.0546206
7.0852270 0.3104782 -0.1148758 0.0338294 -0.0542949 0.0620169 -0.1586369 0.5486993
3.3244220 0.0880803 0.1682576 -0.0611490 0.1039268 -0.1279437 0.4488084 -2.0748220
1.5411640 0.0032000 0.4752220 -0.1559635 0.3508020 -0.6480029 1.2367060 1.8004150
0.6905200 0.0013680 0.4199565 -0.1942334 0.2145592 0.2664143 -2.6900400 0.1830578
0.2854240 -0.0003878 0.1007152 0.1212851 -0.9117910 1.3780078 1.9075451 -1.8887140
0.1141700 0.0002144 -0.0016510 0.6800287 -0.2994418 -1.6682250 -0.1590524 2.7107390
0.0456680 -0.0001028 0.0027748 0.3252677 0.7938386 0.3203251 -1.0926900 -2.5836200
0.0182670 0.0000321 -0.0007462 0.0164042 0.2405348 0.6871914 0.9569094 1.3604979
V D
155.8527000 0.0008240 -0.0007370 0.0011148 -0.0016061 0.0023587
46.4977100 0.0069079 -0.0061568 0.0094982 -0.0138562 0.0183836
17.6299900 0.0304612 -0.0274669 0.0421737 -0.0622978 0.0940223
7.3546720 0.0923449 -0.0841448 0.1348554 -0.2093158 0.3078765
3.2740510 0.1985696 -0.1807083 0.2748253 -0.3859719 0.4964665
1.4824820 0.2942780 -0.2359404 0.2709970 -0.0411623 -0.9372764
0.6613510 0.3178236 -0.1545483 -0.1780122 0.9002036 -0.2635308
0.2848260 0.2736146 0.1934816 -0.6524956 -0.1729446 1.5113702
0.1128990 0.1545784 0.4609951 -0.0368649 -1.0012050 -1.6483540
0.0451600 0.0513788 0.4154791 0.7338086 0.9039410 0.8627922
V F
5.9066000 0.0410317 -0.1107858 0.2409833
2.3412000 0.1605007 -0.3830492 0.5791615
0.9279000 0.3918668 -0.4698632 -0.2682171
0.3678000 0.4681741 0.2920987 -0.6823265
0.1458000 0.2329227 0.5179218 0.6413831
0.0578000 0.0387876 0.1150943 0.2628693
V G
3.3406000 0.0933634 -0.3410268
1.3130000 0.3108378 -0.5179423
0.5161000 0.4744850 0.1916713
0.2028000 0.2390582 0.5527966
end
basis "Cr_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Cr S
6177194.0000000 0.0000045 -0.0000014 0.0000005 -0.0000001 0.0000002 -0.0000004 0.0000006 -0.0000012
924929.5000000 0.0000352 -0.0000106 0.0000038 -0.0000009 0.0000016 -0.0000027 0.0000050 -0.0000057
210486.5000000 0.0001852 -0.0000555 0.0000201 -0.0000048 0.0000092 -0.0000147 0.0000220 -0.0000568
59620.0500000 0.0007817 -0.0002344 0.0000848 -0.0000200 0.0000357 -0.0000585 0.0001154 -0.0000907
19450.7600000 0.0028400 -0.0008546 0.0003098 -0.0000739 0.0001447 -0.0002294 0.0003176 -0.0010163
7022.0560000 0.0091912 -0.0027776 0.0010050 -0.0002366 0.0004123 -0.0006823 0.0014452 -0.0005727
2738.7630000 0.0268196 -0.0082331 0.0029926 -0.0007161 0.0014331 -0.0022555 0.0028196 -0.0115391
1135.8140000 0.0700666 -0.0221543 0.0080528 -0.0018906 0.0031937 -0.0053539 0.0124319 0.0008235
495.0923000 0.1580229 -0.0536442 0.0197404 -0.0047509 0.0098357 -0.0153230 0.0161504 -0.0944889
224.7487000 0.2846801 -0.1108446 0.0412384 -0.0096465 0.0152610 -0.0263623 0.0729922 0.0584811
105.3836000 0.3478419 -0.1798118 0.0698236 -0.0171280 0.0388736 -0.0591042 0.0328159 -0.5273241
50.1935900 0.2146960 -0.1532613 0.0619417 -0.0139696 0.0110289 -0.0275075 0.2042142 0.6649044
22.2495700 0.0363913 0.1570461 -0.0702821 0.0146851 0.0111926 0.0060714 -0.4066511 -1.9525110
10.9826500 -0.0023390 0.5579835 -0.3520653 0.0957589 -0.2755075 0.4188579 -0.0059639 7.6291413
5.3836650 0.0015758 0.4064273 -0.3830360 0.0929153 -0.0244757 0.1835805 -1.9348500 -11.9015400
2.3436850 -0.0007032 0.0548529 0.2666097 -0.0669435 -0.1402895 -0.3467947 6.1393726 10.9201510
1.1052020 0.0002840 -0.0018377 0.7072440 -0.3057681 1.3913639 -1.9822110 -6.5854110 -6.8143980
0.4878480 -0.0001028 0.0014536 0.3133199 -0.1700677 -0.9758837 2.8306916 2.8140449 2.2547552
0.0895990 0.0000244 -0.0000765 0.0078553 0.7452787 -1.4188350 -1.9394060 -0.0375438 -0.4055322
0.0334230 -0.0000169 0.0002354 -0.0036272 0.3968427 1.7184583 0.8905060 -1.1109460 0.0913183
0.0133690 0.0000060 -0.0000462 0.0010793 0.0052854 -0.1521812 0.3355072 1.0523679 0.0712628
Cr P
6268.9210000 0.0001874 -0.0000656 0.0000211 -0.0000428 0.0000490 -0.0000511 0.0000653
1485.1180000 0.0016443 -0.0005756 0.0001861 -0.0003679 0.0004152 -0.0005176 0.0008809
481.9146000 0.0091208 -0.0032204 0.0010381 -0.0021020 0.0024043 -0.0025087 0.0032574
183.5142000 0.0371965 -0.0132776 0.0043020 -0.0085030 0.0096004 -0.0120257 0.0207472
77.1900500 0.1149261 -0.0423771 0.0137115 -0.0278731 0.0319684 -0.0329019 0.0425665
34.6517800 0.2569294 -0.0983383 0.0321288 -0.0633242 0.0714264 -0.0934099 0.1715203
16.1484600 0.3833594 -0.1569767 0.0514440 -0.1082859 0.1291633 -0.1241411 0.1445712
7.7109390 0.3047354 -0.1086111 0.0359673 -0.0706248 0.1006006 -0.2137930 0.3909267
3.6071540 0.0824344 0.1848507 -0.0764223 0.1767090 -0.3421204 0.8366523 -2.4203680
1.6673620 0.0027362 0.4759648 -0.1942220 0.5708496 -0.8354989 0.3460058 3.0695118
0.7390880 0.0014572 0.4067230 -0.1856082 -0.0357080 1.4164378 -2.1248310 -1.5957140
0.3013260 -0.0003291 0.1021274 0.2010582 -1.2560130 -0.0497432 2.4811644 -0.2690832
0.1205300 0.0002283 -0.0015565 0.6865246 0.4045846 -1.3359980 -1.4834690 1.5882811
0.0482120 -0.0001021 0.0027535 0.2606775 0.5870991 0.9781556 -0.1046105 -2.0707520
0.0192850 0.0000322 -0.0007733 0.0017175 0.0068897 0.2577832 0.8288056 1.2990116
Cr D
150.8341000 0.00118076 -0.0007317 0.00147093 -0.0019819 0.00293042
44.9972300 0.00966118 -0.0059386 0.01221628 -0.0163386 0.02400180
16.9608800 0.04140729 -0.0258810 0.05281196 -0.0729836 0.11269289
7.0401540 0.12131664 -0.0761518 0.16199100 -0.2303703 0.37251217
3.1038780 0.24095388 -0.1505949 0.29357778 -0.3680624 0.35632893
1.3758960 0.32484954 -0.1687159 0.23847460 0.09367552 -0.9766277
0.5922820 0.32060330 -0.0719464 -0.23308910 0.77748431 0.00841508
0.2421380 0.23605297 0.1991270 -0.56415040 -0.1650367 1.2010561
0.0912840 0.09618844 0.30980514 -0.18723120 -0.9983717 -1.4641630
0.0365140 0.24331100 0.61183718 0.71568988 0.83634879 0.77260007
Cr F
7.7139000 0.0390498 -0.0921689 0.2047374
3.0575000 0.1680515 -0.3609068 0.5745754
1.2119000 0.4050147 -0.4559056 -0.1714447
0.4803000 0.4507865 0.2474949 -0.6972531
0.1904000 0.2276147 0.5182729 0.4574673
0.0755000 0.0535853 0.1928989 0.4196485
Cr G
4.3627000 0.0989929 0.2562285
1.7148000 0.3775771 0.4334279
0.6740000 0.5231325 -0.1214369
0.2649000 0.2998733 -0.4941415
end
basis "Mn_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Mn S
3960805.0000000 0.0000087 -0.0000026 0.0000010 -0.0000002 0.0000004 -0.0000007 0.0000009 -0.0000010
593115.5000000 0.0000680 -0.0000205 0.0000075 -0.0000018 0.0000028 -0.0000058 0.0000063 -0.0000074
134976.8000000 0.0003574 -0.0001078 0.0000396 -0.0000094 0.0000142 -0.0000288 0.0000362 -0.0000425
38230.6700000 0.0015071 -0.0004553 0.0001675 -0.0000398 0.0000622 -0.0001299 0.0001344 -0.0001583
12471.5400000 0.0054576 -0.0016552 0.0006084 -0.0001445 0.0002166 -0.0004351 0.0005735 -0.0006729
4501.7430000 0.0174997 -0.0053576 0.0019744 -0.0004699 0.0007407 -0.0015590 0.0015221 -0.0017995
1755.2120000 0.0499351 -0.0156566 0.0057753 -0.0013712 0.0020337 -0.0040421 0.0056710 -0.0066425
727.3039000 0.1238807 -0.0409510 0.0152335 -0.0036322 0.0058033 -0.0123698 0.0110890 -0.0132033
316.3678000 0.2504969 -0.0928723 0.0349202 -0.0083049 0.0120735 -0.0235615 0.0370310 -0.0434664
143.0098000 0.3589592 -0.1684245 0.0654877 -0.0157294 0.0260455 -0.0574136 0.0408104 -0.0500572
66.2180500 0.2759017 -0.1891878 0.0770240 -0.0184252 0.0238516 -0.0411084 0.1135902 -0.1339672
29.9189600 0.0659604 0.0461651 -0.0195455 0.0043673 0.0048529 -0.0323033 -0.1239324 0.1360609
14.3031800 -0.0012372 0.5147184 -0.3005826 0.0769605 -0.1473013 0.3776811 -0.1093955 0.2718930
6.8394510 0.0019563 0.5041849 -0.4562535 0.1210388 -0.1459495 0.2609431 -1.2249610 1.4745861
3.0123740 -0.0009071 0.0918606 0.1202727 -0.0396616 -0.0354716 -0.0050120 2.7650131 -5.2458310
1.4188080 0.0003975 -0.0025870 0.7281293 -0.2631384 0.7785170 -2.4326520 -1.1481330 6.3171533
0.6236240 -0.0001593 0.0023080 0.4032453 -0.2629456 -0.0807084 2.7044847 -1.3280140 -3.5660270
0.1340980 0.0000683 -0.0005992 0.0177961 0.4329907 -2.0465300 -0.1886359 4.4658121 1.5693211
0.0655480 -0.0000647 0.0005684 -0.0101819 0.5464339 1.2305396 -1.9844750 -6.1545830 0.0507678
0.0295840 0.0000313 -0.0002737 0.0040037 0.1906748 0.5446708 1.8106923 3.0596419 -2.1748540
0.0118340 -0.0000079 0.0000689 -0.0009240 -0.0002215 0.0886842 -0.1521510 -0.1784082 1.7203416
Mn P
7048.2710000 0.0001784 -0.0000639 0.0000176 -0.0000352 0.0000383 -0.0000547 0.0000540
1669.6780000 0.0015668 -0.0005610 0.0001560 -0.0003059 0.0003235 -0.0005149 0.0008003
541.8571000 0.0087154 -0.0031465 0.0008697 -0.0017361 0.0018862 -0.0026997 0.0026830
206.4295000 0.0357161 -0.0130398 0.0036328 -0.0071221 0.0075297 -0.0120236 0.0189338
86.8933400 0.1112153 -0.0419216 0.0116242 -0.0232595 0.0253564 -0.0360764 0.0348568
39.0630900 0.2516051 -0.0985734 0.0277021 -0.0541806 0.0569488 -0.0933107 0.1597768
18.2472500 0.3812308 -0.1596252 0.0447071 -0.0919950 0.1035302 -0.1416660 0.1021350
8.7412890 0.3102902 -0.1150729 0.0330480 -0.0671771 0.0787265 -0.2086819 0.5043990
4.1193320 0.0881207 0.1770515 -0.0626066 0.1377723 -0.1922694 0.6710510 -2.2679050
1.9148040 0.0035990 0.4773779 -0.1610873 0.4688822 -0.6913723 0.8461802 2.3112011
0.8578930 0.0014521 0.4126450 -0.1769052 0.1020817 0.6148777 -2.4352280 -0.3941252
0.3549500 -0.0003342 0.0994866 0.1209127 -1.0459610 0.9207736 1.9381038 -1.4844400
0.1419800 0.0002060 -0.0015978 0.6442919 -0.0694511 -1.5153770 -0.2709080 2.4865239
0.0567920 -0.0000973 0.0026783 0.3582730 0.6881997 0.3682492 -1.0654360 -2.4481300
0.0227170 0.0000303 -0.0007155 0.0197249 0.1821433 0.7016079 0.9985921 1.2827484
Mn D
199.8357000 0.0008689 -0.0006141 0.0012453 -0.0014435 0.0022258
59.7217600 0.0074055 -0.0051723 0.0108402 -0.0124306 0.0189888
22.7477200 0.0334354 -0.0237547 0.0491838 -0.0580733 0.0923256
9.5650030 0.1022231 -0.0726328 0.1600817 -0.1953527 0.3320502
4.2854990 0.2176382 -0.1584041 0.3201419 -0.3745566 0.5002171
1.9509750 0.3138865 -0.2022489 0.2665074 0.0487524 -1.0197630
0.8727960 0.3226514 -0.1223759 -0.2815251 0.7802224 -0.1646050
0.3756210 0.2489774 0.1954530 -0.5757098 -0.1124107 1.4349364
0.1480090 0.1155548 0.3978832 -0.0703426 -1.1042480 -1.5662240
0.0592040 0.0397805 0.5143697 0.6737332 0.9709894 0.7879875
Mn F
9.5413000 0.0349852 -0.0802442 0.1657279
3.7818000 0.1597661 -0.3483093 0.5743776
1.4990000 0.3964869 -0.4783902 -0.1019929
0.5941000 0.4551561 0.2256018 -0.7524029
0.2355000 0.2397760 0.5299708 0.4528616
0.0933000 0.0566387 0.1921441 0.4355518
Mn G
5.3963000 0.0817002 -0.3031187
2.1210000 0.3454071 -0.6066715
0.8337000 0.5293068 0.1118580
0.3277000 0.3401254 0.6521647
end
basis "Fe_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Fe S
4316265.0000000 0.0000087 -0.0000026 0.0000009 -0.0000002 0.0000004 -0.0000007 0.0000008 -0.0000010
646342.4000000 0.0000676 -0.0000202 0.0000066 -0.0000018 0.0000027 -0.0000057 0.0000059 -0.0000070
147089.7000000 0.0003551 -0.0001065 0.0000347 -0.0000094 0.0000140 -0.0000287 0.0000339 -0.0000407
41661.5200000 0.0014976 -0.0004495 0.0001467 -0.0000397 0.0000611 -0.0001281 0.0001263 -0.0001507
13590.7700000 0.0054237 -0.0016347 0.0005329 -0.0001438 0.0002133 -0.0004333 0.0005368 -0.0006437
4905.7500000 0.0173950 -0.0052934 0.0017304 -0.0004680 0.0007277 -0.0015352 0.0014320 -0.0017117
1912.7460000 0.0496629 -0.0154862 0.0050648 -0.0013658 0.0020047 -0.0040396 0.0053052 -0.0063667
792.6043000 0.1233557 -0.0405985 0.0133892 -0.0036226 0.0057061 -0.0121633 0.0104625 -0.0125269
344.8065000 0.2500229 -0.0925040 0.0308025 -0.0082964 0.0119517 -0.0237436 0.0346655 -0.0417984
155.8999000 0.3599037 -0.1690500 0.0582183 -0.0157706 0.0256976 -0.0563141 0.0388131 -0.0470446
72.2309100 0.2789928 -0.1922840 0.0693866 -0.0185872 0.0240385 -0.0434858 0.1064066 -0.1300846
32.7250600 0.0668486 0.0453208 -0.0166827 0.0041036 0.0046102 -0.0274669 -0.1142585 0.1353657
15.6676200 -0.0053045 0.5291912 -0.2807190 0.0775940 -0.1450720 0.3585423 -0.0805555 0.1662885
7.5034830 -0.0021942 0.5261370 -0.4350295 0.1205449 -0.1470185 0.2972373 -1.2213390 1.7057170
3.3122230 -0.0015672 0.0863404 0.1310265 -0.0409131 -0.0228404 -0.0556067 2.6254050 -5.3976890
1.5584710 0.0007006 -0.0366666 0.7287152 -0.2624671 0.7495812 -2.3578630 -0.9638793 6.1815820
0.6839140 -0.0000133 -0.0164420 0.3985276 -0.2576817 -0.0772963 2.6221971 -1.3981920 -3.2615050
0.1467570 0.0000758 -0.0013802 0.0173397 0.4333976 -1.9280090 -0.0969618 4.1494727 0.9003280
0.0705830 -0.0000682 0.0009867 -0.0096616 0.5466256 1.0656945 -1.9910490 -5.4097490 0.9972315
0.0314490 0.0000329 -0.0004385 0.0038520 0.1874711 0.6085632 1.7209050 2.3564495 -2.7522480
0.0125800 -0.0000084 0.0001090 -0.0009097 0.0027048 0.0919606 -0.1005195 0.1273023 1.8620910
Fe P
7721.4890000 0.0001794 -0.0000553 0.0000183 -0.0000346 0.0000399 -0.0000545 0.0000625
1829.1260000 0.0015765 -0.0004858 0.0001614 -0.0003021 0.0003485 -0.0005660 0.0008057
593.6280000 0.0087821 -0.0027322 0.0009023 -0.0017071 0.0019716 -0.0026979 0.0030986
226.2054000 0.0360777 -0.0113692 0.0037727 -0.0070639 0.0081541 -0.0133077 0.0191580
95.2614500 0.1127293 -0.0368480 0.0121351 -0.0230082 0.0266173 -0.0360385 0.0413087
42.8592000 0.2560928 -0.0875078 0.0289886 -0.0542434 0.0626264 -0.1060966 0.1600455
20.0497100 0.3890943 -0.1433072 0.0470814 -0.0911168 0.1066534 -0.1308655 0.1456994
9.6208850 0.3151303 -0.0997609 0.0339563 -0.0677305 0.0933933 -0.2728610 0.4621261
4.5413710 0.0789275 0.1857857 -0.0672107 0.1481274 -0.2355891 0.8747656 -2.4652800
2.1135000 -0.0195952 0.4790901 -0.1728765 0.4603701 -0.6834363 0.5876422 2.8614131
0.9472010 -0.0183793 0.4081510 -0.1662075 0.0391571 0.6311456 -2.2942400 -1.0604460
0.3912430 -0.0050537 0.0975033 0.1458974 -0.9133288 0.8969611 1.9283610 -0.9677636
0.1564970 0.0002794 -0.0015518 0.6117855 -0.1569658 -1.3820600 -0.2812893 2.1615229
0.0625990 -0.0002231 0.0026314 0.3592589 0.6400545 0.1694495 -1.0387080 -2.2537740
0.0250400 0.0000638 -0.0007026 0.0407356 0.2835988 0.7656206 0.9387999 1.1863003
Fe D
217.3688000 0.0009086 -0.0007237 0.0012589 -0.0016193 0.0020963
64.9997600 0.0077570 -0.0061290 0.0109211 -0.0139403 0.0198110
24.7731400 0.0350961 -0.0281316 0.0498014 -0.0654238 0.0876769
10.4361400 0.1069064 -0.0862305 0.1607749 -0.2210534 0.3534228
4.6796530 0.2235478 -0.1837914 0.3234614 -0.4183677 0.4656633
2.1256220 0.3148228 -0.2230041 0.2423199 0.1848733 -1.1841850
0.9452420 0.3170631 -0.0994840 -0.3448707 0.7868811 0.2228792
0.4026850 0.2453397 0.2425046 -0.5496404 -0.3431158 1.1216886
0.1566510 0.1198018 0.4217596 0.0368009 -0.8704182 -1.5111510
0.0626600 0.0424837 0.4358057 0.6510953 0.9015476 0.8488927
Fe F
11.2749000 0.0325876 -0.0737873 0.1504848
4.4690000 0.1561285 -0.3571723 0.6175958
1.7713000 0.4009474 -0.4833309 -0.1524651
0.7021000 0.4532107 0.2397543 -0.7440038
0.2783000 0.2389983 0.5210098 0.5033181
0.1103000 0.0596616 0.1873248 0.3845365
Fe G
6.3768000 -0.0718181 -0.2927576
2.5064000 -0.3567204 -0.6034929
0.9851000 -0.5171641 0.1617909
0.3872000 -0.2939848 0.6225390
end
basis "Co_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Co S
4676708.0000000 0.0000086 -0.0000026 0.0000010 -0.0000002 0.0000004 -0.0000007 0.0000007 -0.0000010
700317.2000000 0.0000670 -0.0000204 0.0000076 -0.0000017 0.0000035 -0.0000055 0.0000050 -0.0000073
159373.0000000 0.0003524 -0.0001075 0.0000400 -0.0000089 0.0000177 -0.0000279 0.0000282 -0.0000422
45140.6700000 0.0014862 -0.0004538 0.0001692 -0.0000379 0.0000779 -0.0001222 0.0001073 -0.0001581
14725.7500000 0.0053825 -0.0016500 0.0006148 -0.0001373 0.0002689 -0.0004247 0.0004443 -0.0006660
5315.4480000 0.0172647 -0.0053419 0.0019959 -0.0004468 0.0009300 -0.0014568 0.0012261 -0.0018044
2072.4980000 0.0493040 -0.0156239 0.0058429 -0.0013053 0.0025209 -0.0039918 0.0043664 -0.0065650
858.8231000 0.1225355 -0.0409288 0.0154399 -0.0034624 0.0073269 -0.0114626 0.0090697 -0.0132991
373.6437000 0.2486038 -0.0931274 0.0355154 -0.0079487 0.0149812 -0.0238679 0.0282976 -0.0429058
168.9682000 0.3583791 -0.1696550 0.0669613 -0.0151248 0.0334211 -0.0522248 0.0349489 -0.0508896
78.3197100 0.2784106 -0.1924509 0.0796168 -0.0179403 0.0293121 -0.0483693 0.0840348 -0.1310410
35.5372400 0.0678588 0.0434714 -0.0187210 0.0039578 0.0099653 -0.0119317 -0.0820874 0.1301428
17.0473500 -0.0011575 0.5173704 -0.3104228 0.0747919 -0.1961004 0.3094635 -0.0853252 0.1408164
8.1755340 0.0019230 0.5046465 -0.4605415 0.1149008 -0.1762649 0.3905430 -0.9968384 1.9027016
3.6115780 -0.0008896 0.0920129 0.1358724 -0.0422338 -0.0386191 -0.2853214 2.0696525 -5.6643100
1.6974680 0.0003852 -0.0023455 0.7302026 -0.2468642 1.0841513 -2.0590340 -0.5272583 6.1328756
0.7436360 -0.0001514 0.0022423 0.3933001 -0.2419882 -0.4262671 2.5781278 -1.4183550 -2.8956170
0.1583250 0.0000613 -0.0005385 0.0167952 0.3722609 -1.9195620 -0.6181502 3.4922751 -0.0443428
0.0750090 -0.0000567 0.0005012 -0.0093016 0.5675956 1.3732252 -1.3076670 -4.0816200 2.3067771
0.0330930 0.0000278 -0.0002456 0.0037519 0.2173794 0.2776458 1.3226252 1.0653131 -3.4049790
0.0132370 -0.0000073 0.0000642 -0.0009060 0.0035247 0.1356901 0.1003355 0.7592251 1.8766262
Co P
8421.8420000 0.0001749 -0.0000640 0.0000188 -0.0000383 0.0000399 -0.0000537 0.0000691
1995.0000000 0.0015377 -0.0005624 0.0001662 -0.0003362 0.0003581 -0.0005927 0.0007751
647.4855000 0.0085746 -0.0031626 0.0009316 -0.0018945 0.0019728 -0.0026636 0.0034388
246.7795000 0.0352897 -0.0131653 0.0038991 -0.0078932 0.0084177 -0.0140016 0.0184717
103.9689000 0.1104856 -0.0425877 0.0125983 -0.0256796 0.0267440 -0.0356191 0.0467461
46.8105200 0.2515627 -0.1009536 0.0301654 -0.0611228 0.0655127 -0.1134129 0.1513213
21.9270300 0.3820884 -0.1640955 0.0492289 -0.1020196 0.1057710 -0.1240218 0.1963007
10.5371500 0.3094567 -0.1146114 0.0347515 -0.0772885 0.1079408 -0.3189137 0.3861287
4.9806780 0.0875728 0.1858507 -0.0718809 0.1825778 -0.2925776 1.0561700 -2.5442090
2.3198240 0.0038266 0.4807124 -0.1828456 0.5178575 -0.6541275 0.3009816 3.2431707
1.0396090 0.0015123 0.4051311 -0.1534736 -0.0555423 0.7675423 -2.1218200 -1.6029170
0.4289210 -0.0002853 0.0965102 0.1559937 -0.9399717 0.6755047 1.9830532 -0.4972342
0.1715680 0.0002014 -0.0015578 0.5975206 -0.0557778 -1.3219740 -0.4347818 1.8487048
0.0686270 -0.0000928 0.0026127 0.3641942 0.6155397 0.2202244 -0.9317457 -2.0892250
0.0274510 0.0000289 -0.0006972 0.0401845 0.2359969 0.7602001 0.9173830 1.1324392
Co D
237.5928000 0.0009270 -0.0008472 0.0012063 -0.0017141 0.0020516
71.0888100 0.0079387 -0.0072160 0.0104647 -0.0149083 0.0218297
27.1190300 0.0360641 -0.0332324 0.0480299 -0.0695053 0.0869779
11.4482600 0.1096816 -0.1023159 0.1545628 -0.2375036 0.3985729
5.1395420 0.2264578 -0.2139503 0.3106829 -0.4510802 0.4150750
2.3326940 0.3136776 -0.2429566 0.2090521 0.2600533 -1.3333530
1.0340300 0.3124355 -0.0662031 -0.3593479 0.8010824 0.5832683
0.4378990 0.2462833 0.2937819 -0.5128844 -0.4713708 0.7967890
0.1689630 0.1263317 0.4167302 0.0742974 -0.7172104 -1.3703940
0.0675850 0.0390034 0.3713092 0.6855019 0.8249891 0.8298717
Co F
12.8403000 0.0323691 -0.0745389 0.1459166
5.0894000 0.1578875 -0.3766774 0.6332214
2.0172000 0.4107333 -0.4748131 -0.2037817
0.7996000 0.4517069 0.2764813 -0.7136340
0.3169000 0.2285547 0.5031531 0.5329550
0.1256000 0.0559753 0.1767600 0.3675116
Co G
7.2621000 -0.0594147 0.3127987
2.8544000 -0.3498351 0.6295906
1.1219000 -0.5066564 -0.2105011
0.4410000 -0.2718922 -0.6000994
end
basis "Ni_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Ni S
5048010.0000000 0.0000086 -0.0000026 0.0000010 -0.0000002 0.0000005 -0.0000007 0.0000009 -0.0000011
755918.1000000 0.0000668 -0.0000204 0.0000077 -0.0000017 0.0000036 -0.0000056 0.0000063 -0.0000090
172026.2000000 0.0003510 -0.0001076 0.0000403 -0.0000089 0.0000181 -0.0000290 0.0000364 -0.0000442
48724.5700000 0.0014802 -0.0004541 0.0001702 -0.0000375 0.0000796 -0.0001262 0.0001348 -0.0002033
15894.8900000 0.0053613 -0.0016512 0.0006185 -0.0001362 0.0002748 -0.0004421 0.0005770 -0.0006615
5737.4680000 0.0171985 -0.0053463 0.0020080 -0.0004432 0.0009496 -0.0015017 0.0015270 -0.0024644
2237.0510000 0.0491275 -0.0156411 0.0058797 -0.0012948 0.0025782 -0.0041660 0.0057149 -0.0061019
927.0302000 0.1221670 -0.0409988 0.0155488 -0.0034381 0.0074869 -0.0117984 0.0111504 -0.0198733
403.3461000 0.2481088 -0.0933929 0.0358090 -0.0079000 0.0153615 -0.0250661 0.0375778 -0.0355458
182.4282000 0.3582623 -0.1704003 0.0676485 -0.0150693 0.0342359 -0.0535867 0.0412961 -0.0966771
84.5891700 0.2791023 -0.1937400 0.0806548 -0.0179107 0.0303236 -0.0523617 0.1172759 -0.0583330
38.4229300 0.0683014 0.0435405 -0.0189262 0.0039219 0.0099202 -0.0078368 -0.1272878 -0.0934702
18.4687900 -0.0011835 0.5195027 -0.3154584 0.0750468 -0.2013734 0.3105100 -0.0582180 0.7591522
8.8681900 0.0019162 0.5037239 -0.4611078 0.1132425 -0.1830388 0.4404350 -1.4995820 1.3006597
3.9188700 -0.0008845 0.0913908 0.1448987 -0.0439357 -0.0217528 -0.3962250 3.4924071 -6.1242540
1.8398530 0.0003817 -0.0022736 0.7304487 -0.2443838 1.0974998 -2.0053650 -2.1907650 8.0238672
0.8046630 -0.0001483 0.0022082 0.3877855 -0.2348542 -0.4679771 2.6304708 -0.5455901 -5.0460320
0.1698460 0.0000585 -0.0005133 0.0162280 0.3686554 -1.8549820 -0.8055990 3.5960644 3.8279533
0.0793700 -0.0000537 0.0004748 -0.0089148 0.5724337 1.3222116 -1.1209270 -5.2375860 -3.8396240
0.0347000 0.0000266 -0.0002348 0.0036440 0.2159243 0.2973117 1.3686309 2.7668854 1.3803078
0.0138800 -0.0000071 0.0000624 -0.0008965 0.0002877 0.1157162 -0.0154283 -0.1683986 0.1371575
Ni P
9148.7960000 0.0001736 -0.0000640 0.0000196 -0.0000429 0.0000447 -0.0000495 0.0000749
2167.1710000 0.0015266 -0.0005629 0.0001731 -0.0003784 0.0004210 -0.0005791 0.0007214
703.3857000 0.0085213 -0.0031692 0.0009722 -0.0021280 0.0022146 -0.0024593 0.0037275
268.1342000 0.0351341 -0.0132183 0.0040744 -0.0089146 0.0099401 -0.0137421 0.0172388
113.0078000 0.1102503 -0.0428710 0.0132102 -0.0289804 0.0300748 -0.0329468 0.0516092
50.9133900 0.2516806 -0.1019674 0.0317129 -0.0694999 0.0785153 -0.1129689 0.1378559
23.8774000 0.3825046 -0.1659257 0.0519237 -0.1156346 0.1165762 -0.1126527 0.2480738
11.4892400 0.3089367 -0.1141167 0.0360513 -0.0901824 0.1582313 -0.3393311 0.2639479
5.4368840 0.0872290 0.1896880 -0.0772532 0.2244235 -0.4693645 1.2317926 -2.4640590
2.5338370 0.0039206 0.4817172 -0.1941497 0.5942960 -0.6653167 -0.1771550 3.4121318
1.1353090 0.0015392 0.4020203 -0.1477233 -0.1622569 1.2479905 -1.7137840 -2.0114720
0.4678910 -0.0002655 0.0955193 0.1718753 -1.0340430 0.0608825 2.0981372 -0.0421967
0.1871560 0.0001994 -0.0015489 0.6042663 0.1500320 -1.2240160 -0.9419235 1.5201981
0.0748620 -0.0000909 0.0025883 0.3554410 0.6127340 0.5951147 -0.5823576 -1.9853170
0.0299450 0.0000284 -0.0006906 0.0212506 0.0948606 0.5080473 0.9511092 1.1789974
Ni D
258.8667000 0.0009525 -0.0009261 0.0012366 -0.0017787 0.0020194
77.4960400 0.0081799 -0.0079244 0.0107482 -0.0157175 0.0233178
29.5897200 0.0373082 -0.0366267 0.0495894 -0.0727320 0.0872867
12.5152700 0.1132872 -0.1130537 0.1598774 -0.2541176 0.4366637
5.6244680 0.2314757 -0.2326325 0.3192322 -0.4630912 0.3374642
2.5513030 0.3161360 -0.2493503 0.1791901 0.3660276 -1.3921600
1.1280600 0.3108432 -0.0353269 -0.4130720 0.7561037 0.8432747
0.4753730 0.2421024 0.3269474 -0.4749400 -0.6047182 0.5259686
0.1821280 0.1229839 0.4196984 0.1711843 -0.5581049 -1.2586030
0.0728510 0.0351676 0.3181754 0.6397940 0.7818190 0.8375133
Ni F
14.2156000 0.0344954 -0.0779649 0.1532766
5.6345000 0.1679319 -0.3935911 0.6445037
2.2333000 0.4235404 -0.4564942 -0.2641527
0.8852000 0.4432599 0.3114760 -0.6774664
0.3509000 0.2157909 0.4920107 0.5632829
0.1391000 0.0513622 0.1648255 0.3410204
Ni G
8.0399000 0.0644167 0.2337494
3.1601000 0.3942264 0.4363882
1.2421000 0.5455206 -0.1801696
0.4882000 0.2687623 -0.4040997
end
basis "Cu_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Cu S
9148883.0000000 0.0000045 -0.0000014 0.0000005 -0.0000001 0.0000002 -0.0000004 0.0000006 -0.0000004
1369956.0000000 0.0000347 -0.0000107 0.0000040 -0.0000008 0.0000017 -0.0000029 0.0000045 -0.0000023
311782.6000000 0.0001824 -0.0000561 0.0000210 -0.0000045 0.0000094 -0.0000154 0.0000231 -0.0000208
88318.8000000 0.0007700 -0.0002370 0.0000886 -0.0000187 0.0000365 -0.0000634 0.0001018 -0.0000403
28815.5300000 0.0027976 -0.0008638 0.0003236 -0.0000695 0.0001482 -0.0002388 0.0003513 -0.0003651
10403.4600000 0.0090560 -0.0028083 0.0010502 -0.0002203 0.0004226 -0.0007463 0.0012204 -0.0003145
4057.7910000 0.0264408 -0.0083298 0.0031294 -0.0006753 0.0014700 -0.0023287 0.0033544 -0.0040766
1682.9740000 0.0691804 -0.0224540 0.0084386 -0.0017612 0.0032832 -0.0059489 0.0099905 -0.0008187
733.7543000 0.1564799 -0.0545657 0.0207702 -0.0045222 0.0101489 -0.0156905 0.0219001 -0.0327459
333.2677000 0.2831880 -0.1133921 0.0436971 -0.0090430 0.0158848 -0.0304429 0.0540720 0.0131141
156.4338000 0.3483474 -0.1851260 0.0746019 -0.0167018 0.0406872 -0.0590770 0.0756341 -0.1783570
74.6972100 0.2172972 -0.1587381 0.0669604 -0.0128842 0.0119263 -0.0416723 0.1038940 0.2118313
33.3226200 0.0372395 0.1660091 -0.0794426 0.0133356 0.0102203 0.0368461 -0.1401680 -0.6562555
16.6223700 -0.0025807 0.5680884 -0.3848752 0.0979059 -0.2916877 0.3829534 -0.5126665 2.2531713
8.2082600 0.0015604 0.3950505 -0.3724662 0.0724974 -0.0233203 0.3638643 -1.3503980 -2.3652420
3.6094000 -0.0006799 0.0519344 0.3193858 -0.0605655 -0.0655306 -0.8379095 5.6933879 -0.0447763
1.6834490 0.0002619 -0.0010578 0.7043586 -0.2971844 1.3229446 -1.3327750 -6.4894760 2.0200703
0.7337570 -0.0000868 0.0012394 0.2799624 -0.1063761 -1.0559410 2.3585238 2.9509294 -1.7425540
0.1102070 0.0000177 -0.0001197 0.0057910 0.7953271 -1.2308780 -1.8284650 -0.3349516 1.8773472
0.0387860 -0.0000129 0.0000886 -0.0026652 0.3075825 1.6531394 1.2032456 -0.6736226 -3.2480540
0.0155140 0.0000049 -0.0000340 0.0009522 0.0148355 -0.2015516 0.0447791 0.8489410 2.2829914
Cu P
9713.2530000 0.0001784 -0.0000658 0.0000226 -0.0000470 0.0000495 -0.0000495 0.0000852
2300.8890000 0.0015686 -0.0005782 0.0001982 -0.0004156 0.0004866 -0.0005750 0.0006669
746.7706000 0.0087543 -0.0032566 0.0011204 -0.0023277 0.0024554 -0.0024586 0.0042361
284.6806000 0.0360811 -0.0135780 0.0046657 -0.0097925 0.0115031 -0.0136626 0.0159196
119.9999000 0.1129915 -0.0439985 0.0152157 -0.0316589 0.0332154 -0.0329894 0.0594358
54.0738600 0.2566409 -0.1041809 0.0360811 -0.0759931 0.0910985 -0.1116608 0.1202889
25.3732100 0.3851875 -0.1676802 0.0592550 -0.1244749 0.1248290 -0.1175665 0.3208028
12.2096200 0.3028808 -0.1071443 0.0370993 -0.0955157 0.1963225 -0.3155263 0.0581344
5.7574210 0.0816448 0.2050046 -0.0933945 0.2789617 -0.6786917 1.3818450 -2.2496750
2.6734020 0.0033881 0.4829396 -0.2290024 0.6276759 -0.4986374 -0.7132927 3.4652132
1.1868350 0.0015770 0.3902233 -0.1232369 -0.3261519 1.4798113 -1.1090360 -2.3815320
0.4815930 -0.0002208 0.0943774 0.2311824 -1.0009900 -0.4634203 1.9212999 0.4528051
0.1926370 0.0002120 -0.0015448 0.6024109 0.3326714 -0.9305540 -1.2000030 1.1267670
0.0770550 -0.0000895 0.0026439 0.3065242 0.5440404 0.6921701 -0.3179660 -1.8121360
0.0308220 0.0000284 -0.0007274 0.0130776 0.0554239 0.3684572 0.9354899 1.1659415
Cu D
249.3497000 0.0012640 -0.0015531 0.0018692 -0.0023354 0.0025041
74.6383700 0.0106389 -0.0131130 0.0161251 -0.0229071 0.0357945
28.3764100 0.0472095 -0.0589550 0.0724092 -0.0939470 0.1118229
11.9489300 0.1379366 -0.1778206 0.2362863 -0.3767594 0.6907369
5.3176460 0.2626675 -0.3271681 0.3829612 -0.3271353 -0.4708926
2.3644170 0.3324163 -0.2409974 -0.1679375 0.9500969 -0.9338754
1.0123860 0.3077990 0.1896065 -0.6824603 -0.0464879 1.6653446
0.4067730 0.2166410 0.5034045 0.0886993 -0.8856022 -1.1214400
0.1473310 0.0840772 0.3070359 0.6027864 0.5428285 0.0350511
0.0589320 0.0050438 0.0325397 0.1443810 0.3272240 0.5278036
Cu F
15.4333000 0.0390182 -0.0843767 0.1616831
6.1172000 0.1875434 -0.4143733 0.6348261
2.4246000 0.4462125 -0.4172357 -0.3107576
0.9610000 0.4264741 0.3587680 -0.6318876
0.3809000 0.1915591 0.4777457 0.5673402
0.1510000 0.0416518 0.1542376 0.3500979
Cu G
8.7286000 0.0694594 -0.3791541
3.4308000 0.4369875 -0.5966263
1.3485000 0.5414751 0.3613781
0.5300000 0.2174397 0.5126784
end
basis "Zn_Roos_ANO_TZ" SPHERICAL
#BASIS SET: (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
Zn S
5820021.0000000 0.0000086 -0.0000026 0.0000010 -0.0000002 0.0000003 -0.0000007 0.0000009 -0.0000011
871523.4000000 0.0000665 -0.0000205 0.0000078 -0.0000017 0.0000027 -0.0000059 0.0000062 -0.0000087
198335.0000000 0.0003495 -0.0001080 0.0000408 -0.0000091 0.0000137 -0.0000301 0.0000355 -0.0000441
56176.3100000 0.0014738 -0.0004559 0.0001723 -0.0000386 0.0000598 -0.0001330 0.0001345 -0.0001963
18325.8200000 0.0053383 -0.0016578 0.0006259 -0.0001399 0.0002095 -0.0004566 0.0005591 -0.0006671
6614.9550000 0.0171271 -0.0053685 0.0020329 -0.0004559 0.0007112 -0.0015896 0.0015365 -0.0023574
2579.1990000 0.0489409 -0.0157124 0.0059546 -0.0013309 0.0019745 -0.0042814 0.0055053 -0.0062426
1068.8490000 0.1217934 -0.0412257 0.0157669 -0.0035427 0.0055909 -0.0125846 0.0113832 -0.0187991
465.1045000 0.2476589 -0.0940641 0.0363754 -0.0081430 0.0118924 -0.0255662 0.0359162 -0.0374100
210.4130000 0.3582432 -0.1719964 0.0689273 -0.0156132 0.0253915 -0.0582753 0.0441483 -0.0893121
97.6162900 0.2798170 -0.1958500 0.0823733 -0.0185358 0.0247517 -0.0503483 0.1081545 -0.0733922
44.3802000 0.0685758 0.0453244 -0.0200931 0.0041320 0.0031286 -0.0200286 -0.1056115 -0.0559832
21.4230800 -0.0013127 0.5244522 -0.3253008 0.0789884 -0.1455831 0.3614371 -0.1189922 0.6963994
10.3089100 0.0019163 0.5006010 -0.4602086 0.1141316 -0.1487271 0.3696434 -1.3055770 1.2777872
4.5536450 -0.0008791 0.0894769 0.1633908 -0.0486767 0.0323568 -0.2753528 3.0303774 -5.7953510
2.1328210 0.0003778 -0.0021743 0.7299936 -0.2515387 0.6651708 -2.0987060 -1.5662070 7.3501895
0.9296970 -0.0001433 0.0021375 0.3766747 -0.2337560 -0.0966651 2.4645301 -0.9562031 -4.3536210
0.1921470 0.0000541 -0.0004691 0.0150817 0.4380172 -1.6575130 -0.1095107 3.6013858 2.5356755
0.0875950 -0.0000491 0.0004303 -0.0082240 0.5521739 0.7510888 -1.7612880 -4.8829650 -1.7426520
0.0377020 0.0000247 -0.0002165 0.0034484 0.1698573 0.7349184 1.5307360 2.3698012 -0.3852316
0.0150810 -0.0000067 0.0000591 -0.0008762 0.0024973 0.0732319 -0.0774783 -0.0340590 0.8911217
Zn P
10684.5800000 0.0001714 -0.0000641 0.0000168 -0.0000360 0.0000420 -0.0000534 0.0000728
2530.9030000 0.0015087 -0.0005638 0.0001482 -0.0003183 0.0003788 -0.0005555 0.0007303
821.4820000 0.0084368 -0.0031804 0.0008338 -0.0017874 0.0020876 -0.0026578 0.0036333
313.2522000 0.0348961 -0.0133103 0.0035065 -0.0075341 0.0089761 -0.0132177 0.0175155
132.1094000 0.1099359 -0.0433634 0.0114135 -0.0244969 0.0286258 -0.0362165 0.0504807
59.5875100 0.2520564 -0.1037319 0.0275640 -0.0593045 0.0708920 -0.1072132 0.1416367
28.0039900 0.3832784 -0.1690002 0.0451462 -0.0983075 0.1149481 -0.1368465 0.2380227
13.5042500 0.3078260 -0.1128672 0.0303909 -0.0757965 0.1174631 -0.2815020 0.2953867
6.4018810 0.0865115 0.1963898 -0.0664651 0.1881581 -0.3365914 1.0153917 -2.3891610
2.9857690 0.0040822 0.4829795 -0.1615315 0.4690391 -0.6406425 0.2591624 2.9777104
1.3369020 0.0015857 0.3967617 -0.1364279 -0.0399937 0.7452954 -1.9590820 -1.2389870
0.5499610 -0.0002323 0.0941104 0.1165787 -0.8182209 0.7015721 1.6931751 -0.8640304
0.2199840 0.0001958 -0.0015306 0.5468360 -0.2206737 -1.1502840 -0.0494415 2.1021802
0.0879940 -0.0000878 0.0025479 0.4149079 0.5382072 -0.0568782 -1.2351860 -2.1510650
0.0351980 0.0000274 -0.0006797 0.0795438 0.3628488 0.8428301 1.0061185 1.0853729
Zn D
305.0115000 0.0010250 -0.0013860 0.0015239 -0.0017946 0.0017850
91.4000300 0.0088467 -0.0120163 0.0136362 -0.0175296 0.0261188
34.9582900 0.0406831 -0.0559640 0.0625750 -0.0760590 0.0832537
14.8369700 0.1232399 -0.1760541 0.2169856 -0.3077546 0.5297035
6.6807480 0.2479330 -0.3491389 0.4015913 -0.4047826 -0.0462489
3.0290260 0.3308668 -0.2730933 -0.1695897 0.8631571 -1.2273100
1.3348390 0.3173635 0.2110472 -0.7039918 0.1240994 1.4455574
0.5586080 0.2230148 0.5180431 0.1308419 -0.9362263 -0.4462594
0.2117430 0.0809221 0.2610813 0.5940125 0.3962795 -0.7216395
0.0846970 0.0035432 0.0202449 0.1801863 0.5183450 0.9250047
Zn F
16.5744000 0.0455715 -0.0941222 0.1873342
6.5695000 0.2153603 -0.4366455 0.6545053
2.6039000 0.4696477 -0.3740533 -0.4433802
1.0321000 0.4040690 0.4286155 -0.5452492
0.4091000 0.1630365 0.4724145 0.6677663
0.1621000 0.0236161 0.0987123 0.2400460
Zn G
9.3740000 -0.0925447 0.4204175
3.6844000 -0.4764832 0.5515246
1.4482000 -0.5052273 -0.4297044
0.5692000 -0.1957453 -0.4738866
end
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