/usr/share/nwchem/libraries/aug-cc-pwcv5z-nr is in nwchem-data 6.6+r27746-2.
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1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 | # aug-cc-pwCV5Z-NR EMSL Basis Set Exchange Library 3/15/13 10:17 AM
# Elements References
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., accepted (2005).
#
# Elements References
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
#
basis "Sc_aug-cc-pwCV5Z-NR" SPHERICAL
Sc S
1.19495E+08 6.485949E-08 -3.759394E-08 7.277775E-09 -1.751768E-09 3.023751E-09 -4.699340E-09 -5.382706E-09 8.181715E-09
2.14992E+07 4.284789E-07 -2.483745E-07 4.808602E-08 -1.157503E-08 2.009343E-08 -3.121033E-08 -3.464964E-08 5.531212E-08
4.80703E+06 2.485007E-06 -1.440342E-06 2.788306E-07 -6.711375E-08 1.156659E-07 -1.797873E-07 -2.077081E-07 3.110133E-07
1.28440E+06 1.1422E-05 -6.621203E-06 1.281931E-06 -3.085845E-07 5.364214E-07 -8.330969E-07 -9.176214E-07 1.484627E-06
396595.0000000 4.44696E-05 -2.577627E-05 4.990129E-06 -1.201088E-06 2.066097E-06 -3.212062E-06 -3.749175E-06 5.51788E-06
137575.0000000 0.0001513206 -8.773842E-05 1.699051E-05 -4.090037E-06 7.126727E-06 -1.106577E-05 -1.202459E-05 1.987947E-05
52366.8000000 0.0004641311 -0.0002691491 5.2127E-05 -1.254629E-05 2.151877E-05 -3.346404E-05 -3.967943E-05 5.688854E-05
21454.9000000 0.001311834 -0.0007615431 0.0001476347 -3.554102E-05 6.213603E-05 -9.645132E-05 -0.000102818 0.0001752133
9316.0600000 0.003474539 -0.002020037 0.0003921373 -9.43816E-05 0.0001612839 -0.0002509128 -0.0003033647 0.0004210802
4235.4000000 0.008703081 -0.005080893 0.0009900468 -0.0002383648 0.0004183292 -0.0006492071 -0.0006770787 0.001193679
1997.4400000 0.02066048 -0.01215118 0.002383475 -0.0005737202 0.0009766017 -0.00152021 -0.001876278 0.002520603
970.4300000 0.04605121 -0.02752281 0.005475682 -0.001318746 0.002324551 -0.003607668 -0.003671941 0.006726648
483.2710000 0.09414403 -0.0579725 0.01183105 -0.002849209 0.004827024 -0.007524161 -0.009536033 0.01230813
245.8060000 0.1684787 -0.1101259 0.02357475 -0.005684235 0.01009998 -0.01568944 -0.01530677 0.03008461
127.3600000 0.2427557 -0.1781088 0.04140241 -0.009991445 0.01673441 -0.02620054 -0.03545668 0.0414379
67.0788000 0.2400019 -0.2198344 0.05818726 -0.01409713 0.02581961 -0.04021946 -0.03294163 0.08479558
35.8371000 0.1296899 -0.1529949 0.0459613 -0.01116554 0.01659005 -0.0266263 -0.05839314 0.02415501
19.3713000 0.05179276 0.05678122 -0.02847061 0.006912254 -0.005993844 0.0103293 0.06538662 0.02824664
10.5571000 0.08932598 0.3530772 -0.1817584 0.04558164 -0.0926521 0.1480576 0.06318978 -0.4174669
5.7724900 0.1143741 0.4663403 -0.3512111 0.09219903 -0.1475540 0.2660165 0.5906996 -0.5850258
3.1454000 0.05378437 0.2199163 -0.2324215 0.06237781 -0.1531648 0.2494336 -0.1332877 -0.4454488
1.6924900 0.007075763 0.0288919 0.2277188 -0.07194592 0.2278575 -0.5406974 -0.3017064 4.1273360
0.8886490 0.0004599282 0.0007763282 0.5757256 -0.1917054 0.3441065 -1.0455560 -2.9699010 -2.3051760
0.4710930 -4.575677E-05 -0.0008474216 0.4062223 -0.2379872 0.7482063 -0.1827419 4.8140880 -5.7106890
0.2492860 1.697886E-05 -0.0001233881 0.08525293 -0.1129999 -0.7586006 2.7494060 -0.8352144 9.5485720
0.0999880 -4.762361E-06 -1.245485E-05 0.003975498 0.3424078 -1.4928450 -1.3299880 -4.4018360 -8.5637150
0.0463690 1.15018E-05 3.90627E-05 0.001954373 0.6263064 0.7089234 -1.6513890 5.7299890 6.1856110
Sc S
0.0216060 1.0000000
Sc S
4.3720000 1.0000000
Sc S
1.1556000 1.0000000
Sc S
0.0100700 1.0000000
Sc P
55070.5000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000010
13741.7000000 0.0000210 -0.0000070 0.0000020 0.0000020 0.0000040 -0.0000060 -0.0000070
4365.4000000 0.0001300 -0.0000420 0.0000100 0.0000120 0.0000270 -0.0000240 -0.0000430
1642.2600000 0.0006120 -0.0002010 0.0000490 0.0000590 0.0001150 -0.0001730 -0.0002170
694.0660000 0.0023970 -0.0007890 0.0001930 0.0002320 0.0004920 -0.0004550 -0.0008070
317.7420000 0.0080730 -0.0026690 0.0006490 0.0007880 0.0015270 -0.0022750 -0.0028870
153.8990000 0.0237260 -0.0079220 0.0019420 0.0023300 0.0049360 -0.0045430 -0.0081610
77.7665000 0.0606200 -0.0205980 0.0050220 0.0060940 0.0117470 -0.0177420 -0.0227130
40.6736000 0.1298550 -0.0453750 0.0111750 0.0133760 0.0286030 -0.0242710 -0.0473960
21.9061000 0.2210980 -0.0796320 0.0194730 0.0237010 0.0443600 -0.0756110 -0.0896800
12.0795000 0.2932320 -0.1106180 0.0276470 0.0327890 0.0761920 -0.0448790 -0.1077940
6.7534900 0.2767500 -0.1082040 0.0264660 0.0329090 0.0576060 -0.1899630 -0.1913740
3.7632100 0.1477940 -0.0009200 -0.0014600 -0.0022310 0.0239870 0.1273510 0.0367240
2.0497300 0.0320240 0.2175660 -0.0649950 -0.0736110 -0.2155680 0.1161170 1.2010160
1.0864500 0.0002890 0.3921900 -0.1156050 -0.1369540 -0.3753780 1.3486980 0.3399550
0.5640870 -0.0014670 0.3639770 -0.1382000 -0.1677060 -0.4369340 -1.5123110 -3.8022890
0.2810200 -0.0007670 0.1499530 0.0072810 -0.0526860 1.2224720 -0.9436110 4.4488760
0.1215440 -0.0000580 0.0151470 0.3621410 0.5744330 0.4294290 2.3074500 -2.5130960
0.0534590 -0.0000110 0.0005690 0.5420120 0.5236500 -0.9345890 -1.2172370 0.4021440
Sc P
0.0232150 1.0000000
Sc P
5.0948000 1.0000000
Sc P
1.2349000 1.0000000
Sc P
0.0100800 1.0000000
Sc D
205.6060000 0.0002380 -0.0002430 -0.0003220 -0.0004530 -0.0005240
61.0227000 0.0021670 -0.0022140 -0.0028760 -0.0037960 -0.0067930
23.3630000 0.0108490 -0.0111070 -0.0148180 -0.0207730 -0.0263190
9.9634600 0.0358810 -0.0369700 -0.0484380 -0.0654460 -0.1219320
4.4894500 0.0934910 -0.0978150 -0.1307580 -0.1943420 -0.2498200
2.1179500 0.1810760 -0.1845670 -0.2428420 -0.3147140 -0.6181690
1.0120180 0.2575930 -0.2472790 -0.2844310 -0.2516280 0.9989180
0.4810450 0.2918550 -0.2053770 0.1037260 1.0853150 0.5962450
0.2264880 0.2690060 0.1036720 0.7430280 -0.0129180 -2.1382430
0.1050570 0.1881740 0.4618980 0.0953370 -1.2437830 1.9730820
0.0476820 0.0732430 0.3834000 -0.6651170 0.7723990 -0.6527370
Sc D
0.0206600 1.0000000
Sc D
2.6613000 1.0000000
Sc D
1.4280000 1.0000000
Sc D
0.0089500 1.0000000
Sc F
3.6333000 1.0000000
Sc F
1.5293000 1.0000000
Sc F
0.6437000 1.0000000
Sc F
0.2709000 1.0000000
Sc F
0.0820000 1.0000000
Sc F
0.0248200 1.0000000
Sc G
3.1815000 1.0000000
Sc G
1.3857000 1.0000000
Sc G
0.6036000 1.0000000
Sc G
0.1717000 1.0000000
Sc G
0.0488400 1.0000000
Sc H
2.8788000 1.0000000
Sc H
1.1532000 1.0000000
Sc H
0.3308000 1.0000000
Sc H
0.0948900 1.0000000
Sc I
2.3601000 1.0000000
Sc I
0.5720000 1.0000000
Sc I
0.1386300 1.0000000
end
basis "Ti_aug-cc-pwCV5Z-NR" SPHERICAL
Ti S
1.22647E+08 7.095361E-08 -4.075872E-08 8.126533E-09 -1.917924E-09 3.549931E-09 -5.483292E-09 -6.513149E-09 -8.931375E-09
2.19562E+07 4.715986E-07 -2.709226E-07 5.402507E-08 -1.275194E-08 2.360021E-08 -3.632168E-08 -4.297168E-08 -6.25768E-08
4.90233E+06 2.73436E-06 -1.570715E-06 3.131603E-07 -7.390566E-08 1.36798E-07 -2.115133E-07 -2.514831E-07 -3.389705E-07
1.31060E+06 1.254715E-05 -7.208331E-06 1.437508E-06 -3.393166E-07 6.279605E-07 -9.655732E-07 -1.141345E-06 -1.686299E-06
405228.0000000 4.87474E-05 -2.800379E-05 5.583328E-06 -1.317608E-06 2.438963E-06 -3.775667E-06 -4.494753E-06 -5.932742E-06
140757.0000000 0.0001656213 -9.517165E-05 1.898417E-05 -4.481371E-06 8.293127E-06 -1.273208E-05 -1.502517E-05 -2.274958E-05
53625.1000000 0.000507645 -0.000291772 5.819596E-05 -1.373284E-05 2.542185E-05 -3.942849E-05 -4.703008E-05 -6.006257E-05
21976.2000000 0.001435019 -0.0008256845 0.0001649019 -3.892998E-05 7.203924E-05 -0.0001103639 -0.0001299433 -0.0002033896
9539.6000000 0.003802412 -0.002191592 0.0004381911 -0.0001033977 0.0001914264 -0.0002976 -0.0003558767 -0.0004358911
4334.3700000 0.009523779 -0.005513608 0.001107231 -0.0002614367 0.0004837789 -0.0007394247 -0.0008684153 -0.001410248
2042.8900000 0.02256875 -0.01317331 0.002663108 -0.0006284415 0.001163735 -0.001814232 -0.00217575 -0.00254425
992.3080000 0.05005125 -0.02972775 0.006103966 -0.001441853 0.002668623 -0.004069364 -0.004767576 -0.008077296
494.4460000 0.1012414 -0.06213528 0.01310044 -0.003093015 0.005731308 -0.008975097 -0.01081297 -0.01186207
251.9070000 0.1777644 -0.1164183 0.02583473 -0.006111397 0.0113213 -0.01720642 -0.02009361 -0.03676473
130.9050000 0.2479159 -0.1841156 0.04449334 -0.01052833 0.01955315 -0.03100851 -0.03788017 -0.03464619
69.2368000 0.2326747 -0.2185094 0.06033054 -0.01435524 0.02667333 -0.03994524 -0.04603327 -0.1101500
37.1847000 0.1178873 -0.1380868 0.04260364 -0.01013538 0.01900155 -0.03317775 -0.04444843 0.02928617
20.2157000 0.05105946 0.08418941 -0.04039406 0.009606909 -0.01799341 0.0350855 0.04721242 -0.1149519
11.0765000 0.0930772 0.3811652 -0.2075689 0.05144379 -0.09813293 0.1472194 0.1834186 0.6808841
6.0786700 0.1086846 0.4556996 -0.3654648 0.09453862 -0.1886658 0.3566400 0.5520638 0.3239576
3.3127700 0.04564404 0.1917966 -0.1936936 0.05074349 -0.09633798 0.1090647 -0.04585806 0.5267715
1.7725000 0.005168047 0.02151962 0.2988342 -0.09206241 0.2275436 -0.5756267 -1.2472690 -5.3925940
0.9173780 0.0003233996 0.0001959175 0.6067712 -0.2088530 0.5716640 -1.4038450 -1.4783690 6.7665820
0.4692830 -4.994148E-05 -0.0008089156 0.3552150 -0.2397326 0.3842511 1.2015530 4.8207520 -1.1926540
0.2192670 1.32042E-05 -5.422205E-05 0.04285188 -0.06020934 -0.9402894 2.1637410 -3.0078810 -5.8409860
0.1058110 -2.323768E-07 1.652837E-05 -0.000483546 0.3785445 -1.1052390 -2.2383990 -1.8911150 8.5792050
0.0484430 1.693377E-05 6.140255E-05 0.002744033 0.6064633 0.7263152 -0.8108372 4.3764350 -6.4382430
Ti S
0.0225350 1.0000000
Ti S
4.2382000 1.0000000
Ti S
1.2505000 1.0000000
Ti S
0.0104800 1.0000000
Ti P
59284.9000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010
14323.6000000 0.0000230 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000080
4537.2200000 0.0001440 -0.0000480 0.0000120 0.0000140 0.0000300 -0.0000300 -0.0000510
1726.5400000 0.0006600 -0.0002210 0.0000530 0.0000660 0.0001260 -0.0001900 -0.0002160
741.0750000 0.0025090 -0.0008440 0.0002030 0.0002520 0.0005190 -0.0005300 -0.0008980
343.8070000 0.0082940 -0.0028020 0.0006700 0.0008330 0.0016020 -0.0023950 -0.0027390
167.8840000 0.0242470 -0.0082780 0.0019960 0.0024740 0.0050910 -0.0052020 -0.0088510
85.0394000 0.0622310 -0.0216350 0.0051890 0.0064430 0.0123720 -0.0185070 -0.0213880
44.3829000 0.1342200 -0.0480470 0.0116400 0.0144110 0.0298140 -0.0291190 -0.0525740
23.7928000 0.2290500 -0.0846650 0.0203750 0.0253150 0.0477590 -0.0778450 -0.0825050
13.0536000 0.3003980 -0.1167480 0.0287140 0.0354780 0.0782150 -0.0607780 -0.1344340
7.2687200 0.2722610 -0.1071290 0.0257260 0.0321850 0.0582600 -0.1826750 -0.1828100
4.0380500 0.1350820 0.0190880 -0.0066880 -0.0077320 0.0051280 0.1166390 0.0962330
2.1929400 0.0260290 0.2461940 -0.0719850 -0.0869160 -0.2393170 0.2993610 1.4455690
1.1616200 -0.0003040 0.4013780 -0.1184150 -0.1425800 -0.3989020 1.2320890 -0.5030230
0.6032500 -0.0014340 0.3415650 -0.1300000 -0.1704350 -0.3113740 -1.8942480 -2.9722360
0.3001740 -0.0006540 0.1268890 0.0307110 0.0067360 1.2502300 -0.3673190 4.2730430
0.1302640 -0.0000400 0.0113200 0.3791430 0.5966850 0.2790480 2.0107700 -2.8303710
0.0572980 -0.0000100 0.0006740 0.5276150 0.4753380 -0.8988870 -1.1868670 0.7500080
Ti P
0.0249520 1.0000000
Ti P
5.7716000 1.0000000
Ti P
1.6512000 1.0000000
Ti P
0.0108700 1.0000000
Ti D
249.3560000 0.0002310 -0.0002340 -0.0003770 -0.0004520 -0.0005630
74.7483000 0.0020800 -0.0021150 -0.0033820 -0.0038430 -0.0065570
28.9399000 0.0105420 -0.0107420 -0.0174880 -0.0209800 -0.0280350
12.5279000 0.0353670 -0.0363340 -0.0595610 -0.0691410 -0.1243040
5.7343100 0.0926070 -0.0971000 -0.1639910 -0.2118930 -0.2980530
2.7453100 0.1831320 -0.1877290 -0.2958230 -0.3288390 -0.5085580
1.3321200 0.2650160 -0.2464470 -0.2674980 -0.0835100 1.0461210
0.6410880 0.3000210 -0.1829140 0.2425250 1.0396670 0.3615210
0.3027810 0.2673900 0.1364430 0.7002880 -0.2452340 -1.8823220
0.1390530 0.1713110 0.4735860 -0.0562280 -1.0656140 1.7474600
0.0620290 0.0589290 0.3669010 -0.5893560 0.7625840 -0.4512010
Ti D
0.02643956 1.0000000
Ti D
3.4503000 1.0000000
Ti D
1.9447000 1.0000000
Ti D
0.0112700 1.0000000
Ti F
5.1180000 1.0000000
Ti F
2.2074000 1.0000000
Ti F
0.9521000 1.0000000
Ti F
0.4106000 1.0000000
Ti F
0.1295000 1.0000000
Ti F
0.0408400 1.0000000
Ti G
4.0075000 1.0000000
Ti G
1.8242000 1.0000000
Ti G
0.8303000 1.0000000
Ti G
0.2569000 1.0000000
Ti G
0.0794900 1.0000000
Ti H
3.6212000 1.0000000
Ti H
1.5512000 1.0000000
Ti H
0.5103000 1.0000000
Ti H
0.1678700 1.0000000
Ti I
3.1821000 1.0000000
Ti I
1.0105000 1.0000000
Ti I
0.3208900 1.0000000
end
basis "V_aug-cc-pwCV5Z-NR" SPHERICAL
V S
1.28349E+08 7.559082E-08 -4.233311E-08 8.764631E-09 -2.028614E-09 -3.919381E-09 -6.06916E-09 -7.37951E-09 -9.582444E-09
2.29044E+07 5.044461E-07 -2.825169E-07 5.850453E-08 -1.354229E-08 -2.603331E-08 -4.016055E-08 -4.984396E-08 -6.716611E-08
5.10777E+06 2.926152E-06 -1.638725E-06 3.392632E-07 -7.852223E-08 -1.519192E-07 -2.354898E-07 -2.846693E-07 -3.657711E-07
1.36528E+06 1.342415E-05 -7.518519E-06 1.557075E-06 -3.604305E-07 -6.920024E-07 -1.066503E-06 -1.330646E-06 -1.808765E-06
422228.0000000 5.213143E-05 -2.919695E-05 6.044595E-06 -1.398979E-06 -2.711224E-06 -4.207968E-06 -5.051098E-06 -6.406617E-06
146685.0000000 0.0001771205 -9.922464E-05 2.055506E-05 -4.758252E-06 -9.115965E-06 -1.402663E-05 -1.765499E-05 -2.43535E-05
55872.3000000 0.0005432404 -0.0003044176 6.304706E-05 -1.459127E-05 -2.835051E-05 -4.408568E-05 -5.23595E-05 -6.507095E-05
22881.3000000 0.001537734 -0.0008626493 0.0001789327 -4.142355E-05 -7.912836E-05 -0.0001214852 -0.0001547542 -0.0002176891
9920.4500000 0.004081932 -0.002294364 0.0004763534 -0.0001102431 -0.0002148784 -0.0003349349 -0.0003926928 -0.0004756448
4499.9200000 0.01024296 -0.005784361 0.001206681 -0.0002793901 -0.000531965 -0.0008147638 -0.001052087 -0.001511976
2116.7500000 0.02429719 -0.01384521 0.00290738 -0.0006729388 -0.001316357 -0.002057575 -0.002379149 -0.002801195
1026.0600000 0.05382741 -0.03125257 0.006671537 -0.001545358 -0.002931813 -0.004479489 -0.005879989 -0.008666197
510.2570000 0.1083046 -0.06517593 0.01429445 -0.003310669 -0.006511894 -0.0102264 -0.01160458 -0.01312669
259.5320000 0.1877510 -0.1212452 0.02805248 -0.006508065 -0.01226756 -0.01867514 -0.02534133 -0.03917805
134.7090000 0.2548794 -0.1887922 0.04764851 -0.01106511 -0.02210677 -0.03518784 -0.03801562 -0.03801547
71.2104000 0.2275392 -0.2160891 0.0623929 -0.01456548 -0.02664568 -0.03981114 -0.06218123 -0.1132696
38.2496000 0.1075294 -0.1207730 0.0381530 -0.008920511 -0.02085328 -0.03673509 -0.01933881 0.03595954
20.8102000 0.05099967 0.1189207 -0.05632949 0.01323718 0.03285405 0.05969102 0.01617214 -0.09739948
11.4158000 0.09479662 0.4145044 -0.2394515 0.05853341 0.1037039 0.1588361 0.3477025 0.7821952
6.2730200 0.09804244 0.4365960 -0.3730611 0.09535172 0.2240209 0.4222280 0.4361287 0.3538718
3.4217700 0.03562689 0.1587686 -0.1378359 0.03433249 0.02243918 -0.03835624 0.003649234 -0.1355217
1.8304400 0.003443702 0.01503861 0.3654197 -0.1099505 -0.2269588 -0.6567155 -2.0758320 -5.1073220
0.9452350 0.0002031152 -0.000313797 0.6074602 -0.2173991 -0.7256302 -1.4574620 0.2889184 8.6829500
0.4759280 -4.464829E-05 -0.0007231998 0.3015966 -0.2237757 -0.02136386 2.0698680 3.5216890 -5.2129400
0.1863810 6.908941E-06 -5.19245E-05 0.02613175 -0.01020157 1.2267190 1.6542810 -4.7346100 -2.3726520
0.1067680 7.077376E-06 6.46642E-05 -0.004555459 0.4012464 0.5355637 -2.8048020 1.2067910 7.1624990
0.0499790 1.99325E-05 7.544843E-05 0.003357216 0.5727820 -0.6820891 -0.1989010 2.9598040 -6.2293730
V S
0.0235010 1.0000000
V S
4.6695000 1.0000000
V S
1.5040000 1.0000000
V S
0.0110500 1.0000000
V P
67602.1000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010
16330.1000000 0.0000220 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000070
5149.5900000 0.0001380 -0.0000470 0.0000110 0.0000140 0.0000300 -0.0000320 -0.0000540
1950.0300000 0.0006370 -0.0002170 0.0000520 0.0000650 0.0001270 -0.0001930 -0.0002100
834.4630000 0.0024300 -0.0008310 0.0002010 0.0002490 0.0005290 -0.0005690 -0.0009630
386.9900000 0.0080290 -0.0027580 0.0006630 0.0008230 0.0016100 -0.0024460 -0.0026780
189.3720000 0.0234220 -0.0081310 0.0019730 0.0024380 0.0051810 -0.0055640 -0.0094690
96.2845000 0.0600350 -0.0212250 0.0051160 0.0063420 0.0123810 -0.0188860 -0.0207670
50.4640000 0.1300820 -0.0473580 0.0115520 0.0142490 0.0304960 -0.0315930 -0.0568020
27.1483000 0.2246520 -0.0845440 0.0204550 0.0253700 0.0485520 -0.0799160 -0.0799800
14.9256000 0.2994840 -0.1184370 0.0293490 0.0361120 0.0824320 -0.0708350 -0.1601810
8.3161700 0.2766330 -0.1107500 0.0266940 0.0334620 0.0603700 -0.1822610 -0.1677710
4.6208600 0.1402270 0.0159240 -0.0060590 -0.0068260 0.0101220 0.1077550 0.0980800
2.5113800 0.0278520 0.2455750 -0.0735450 -0.0874620 -0.2605390 0.3921670 1.5568150
1.3309100 -0.0001740 0.4018980 -0.1194360 -0.1451170 -0.3924090 1.0894750 -0.8027370
0.6904150 -0.0014710 0.3419350 -0.1247830 -0.1669600 -0.2954210 -1.8328780 -2.6228150
0.3432070 -0.0006800 0.1291400 0.0366050 0.0161970 1.2391450 -0.2943300 4.0233660
0.1458960 -0.0000420 0.0117690 0.3728900 0.5946810 0.2525760 1.9029040 -2.7546210
0.0629710 -0.0000080 0.0003810 0.5246490 0.4728630 -0.8792700 -1.1520610 0.8325630
V P
0.0269220 1.0000000
V P
6.7089000 1.0000000
V P
1.9407000 1.0000000
V P
0.0115100 1.0000000
V D
298.4240000 0.0002180 -0.0002300 -0.0003590 -0.0004750 -0.0005620
88.3665000 0.0020340 -0.0021540 -0.0033510 -0.0042910 -0.0062300
34.0559000 0.0105740 -0.0112340 -0.0177090 -0.0235210 -0.0293400
14.7799000 0.0359550 -0.0385420 -0.0614840 -0.0810930 -0.1257620
6.8290500 0.0935000 -0.1027740 -0.1696420 -0.2481480 -0.3358610
3.3110900 0.1840370 -0.1981620 -0.3066070 -0.3730460 -0.4112650
1.6286100 0.2662670 -0.2518290 -0.2499830 0.0738110 1.1230240
0.7933930 0.2995840 -0.1612270 0.2824440 1.0214190 0.0942510
0.3788260 0.2628030 0.1595380 0.6731490 -0.4108180 -1.6935340
0.1758620 0.1654210 0.4593380 -0.0785380 -0.9139110 1.6913710
0.0788580 0.0580390 0.3583680 -0.5838200 0.7099380 -0.3887260
V D
0.0333820 1.0000000
V D
4.2946000 1.0000000
V D
2.5067000 1.0000000
V D
0.0141300 1.0000000
V F
6.7020000 1.0000000
V F
2.9137000 1.0000000
V F
1.2667000 1.0000000
V F
0.5507000 1.0000000
V F
0.1789000 1.0000000
V F
0.0581200 1.0000000
V G
4.8016000 1.0000000
V G
2.2620000 1.0000000
V G
1.0656000 1.0000000
V G
0.3560000 1.0000000
V G
0.1189300 1.0000000
V H
4.3991000 1.0000000
V H
1.9578000 1.0000000
V H
0.7002000 1.0000000
V H
0.2504200 1.0000000
V I
4.2111000 1.0000000
V I
1.5757000 1.0000000
V I
0.5895900 1.0000000
end
basis "Cr_aug-cc-pwCV5Z-NR" SPHERICAL
Cr S
1.35540E+08 7.860909E-08 -4.393198E-08 9.262175E-09 -2.100265E-09 -4.146642E-09 -6.488897E-09 -8.057731E-09 -1.001431E-08
2.42404E+07 5.230504E-07 -2.923256E-07 6.164427E-08 -1.397942E-08 -2.744623E-08 -4.279886E-08 -5.449074E-08 -6.926624E-08
5.41227E+06 3.030869E-06 -1.693847E-06 3.570946E-07 -8.097196E-08 -1.601135E-07 -2.507932E-07 -3.092592E-07 -3.815845E-07
1.44792E+06 1.3889E-05 -7.762636E-06 1.637074E-06 -3.712563E-07 -7.278668E-07 -1.134012E-06 -1.452906E-06 -1.858014E-06
448199.0000000 5.386079E-05 -3.010309E-05 6.346275E-06 -1.438993E-06 -2.850853E-06 -4.470662E-06 -5.46589E-06 -6.687E-06
155899.0000000 0.0001826227 -0.0001020941 2.153698E-05 -4.884352E-06 -9.552888E-06 -1.486072E-05 -1.924479E-05 -2.484929E-05
59479.6000000 0.0005586325 -0.0003124026 6.58856E-05 -1.493879E-05 -2.968205E-05 -4.663092E-05 -5.626566E-05 -6.793021E-05
24408.1000000 0.001576299 -0.0008824782 0.0001864046 -4.227739E-05 -8.241072E-05 -0.0001279315 -0.0001681395 -0.000219938
10607.0000000 0.004169939 -0.002339258 0.0004945862 -0.0001121405 -0.0002236203 -0.0003521084 -0.0004180269 -0.0004963362
4823.0800000 0.01042776 -0.005877709 0.001248762 -0.0002832662 -0.0005501076 -0.0008520213 -0.001138751 -0.001510983
2274.0800000 0.02465857 -0.01402849 0.003000302 -0.0006803672 -0.001362231 -0.002150678 -0.002509533 -0.002926739
1104.5400000 0.0544866 -0.03159558 0.006870641 -0.001559223 -0.003015736 -0.004660657 -0.006353116 -0.008574245
550.0990000 0.1094152 -0.06581587 0.0147068 -0.003337304 -0.006722274 -0.0106598 -0.0121576 -0.01384885
280.0100000 0.1893356 -0.1223894 0.02886345 -0.006561113 -0.01259995 -0.01941515 -0.0275123 -0.03834684
145.3300000 0.2561724 -0.1904926 0.04902786 -0.01115752 -0.02285648 -0.0367085 -0.03944079 -0.04190377
76.7551000 0.2268474 -0.2170072 0.06391156 -0.01462359 -0.02715659 -0.04117897 -0.06872967 -0.1070907
41.1594000 0.1055708 -0.1173808 0.03765591 -0.008633298 -0.02113804 -0.03736427 -0.01402938 0.02132387
22.3445000 0.05199165 0.1320872 -0.06346137 0.01464739 0.03721168 0.06683735 0.01289964 -0.05710773
12.2293000 0.09691052 0.4300999 -0.2572992 0.06184511 0.1114359 0.1763321 0.4202805 0.7753646
6.7077700 0.09468708 0.4273569 -0.3772640 0.09478115 0.2314628 0.4399191 0.4154218 0.4421097
3.6569400 0.03194821 0.1441234 -0.1060193 0.02513425 -0.004161973 -0.09880462 -0.0960278 -0.6606407
1.9597800 0.002931469 0.01289772 0.3929518 -0.1164814 -0.2449631 -0.7255668 -2.3056310 -4.4525940
1.0175800 0.0002111193 -0.0002726576 0.5959745 -0.2139959 -0.7360778 -1.3708500 1.0185750 8.6920940
0.5129130 -1.653905E-05 -0.0005554224 0.2812188 -0.2099994 0.07004895 2.2233550 2.8776730 -5.9392790
0.1947980 4.265747E-06 -5.978166E-05 0.02272335 0.01313418 1.2774030 1.3085500 -4.9333520 -0.8400572
0.1109690 1.479579E-05 0.0001017909 -0.004227356 0.4029770 0.3956614 -2.7149080 2.0626700 5.7181160
0.0521230 2.379865E-05 9.249085E-05 0.003488431 0.5574989 -0.6769812 0.01730143 2.3161840 -5.7941660
Cr S
0.0244890 1.0000000
Cr S
5.2741000 1.0000000
Cr S
1.7645000 1.0000000
Cr S
0.0115100 1.0000000
Cr P
72029.6000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010
17890.9000000 0.0000220 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000070 -0.0000070
5678.2800000 0.0001370 -0.0000470 -0.0000110 0.0000140 0.0000310 0.0000350 -0.0000590
2138.7500000 0.0006440 -0.0002230 -0.0000520 0.0000670 0.0001350 0.0002020 -0.0002150
905.8550000 0.0025110 -0.0008720 -0.0002070 0.0002620 0.0005720 0.0006460 -0.0010750
415.6450000 0.0084470 -0.0029470 -0.0006930 0.0008810 0.0017920 0.0026650 -0.0028710
201.6950000 0.0248620 -0.0087710 -0.0020820 0.0026350 0.0057550 0.0064930 -0.0108850
102.0400000 0.0637050 -0.0229140 -0.0054050 0.0068590 0.0139210 0.0208730 -0.0224070
53.3955000 0.1366080 -0.0506670 -0.0120940 0.0152810 0.0336600 0.0366920 -0.0655250
28.7570000 0.2321020 -0.0891160 -0.0210980 0.0268000 0.0533400 0.0863130 -0.0817190
15.8536000 0.3023570 -0.1223120 -0.0296980 0.0374690 0.0883240 0.0825040 -0.1939850
8.8638500 0.2683220 -0.1067880 -0.0250470 0.0322580 0.0606720 0.1830400 -0.1416950
4.9433400 0.1288470 0.0326180 0.0102820 -0.0124160 -0.0055130 -0.1524300 0.2081580
2.6973200 0.0240140 0.2616090 0.0768880 -0.0943420 -0.2993800 -0.4989330 1.6488430
1.4364300 -0.0002360 0.4013360 0.1173220 -0.1479450 -0.4021920 -0.9010930 -1.4462180
0.7485180 -0.0012910 0.3272510 0.1163280 -0.1595740 -0.1927060 1.9311390 -1.8462910
0.3733100 -0.0005730 0.1195440 -0.0450520 0.0422640 1.2394070 -0.0082870 3.6358120
0.1577120 -0.0000330 0.0105100 -0.3724610 0.6008800 0.1442260 -1.7252310 -2.7449690
0.0674840 -0.0000070 0.0002930 -0.5207620 0.4537120 -0.8307840 1.1431100 0.9609530
Cr P
0.0285950 1.0000000
Cr P
7.6986000 1.0000000
Cr P
2.2682000 1.0000000
Cr P
0.0121200 1.0000000
Cr D
384.3240000 0.0001660 -0.0001870 -0.0002700 -0.0003980 0.0004530
115.6210000 0.0015330 -0.0017360 -0.0024910 -0.0034880 0.0048530
44.8478000 0.0082730 -0.0094250 -0.0136900 -0.0202480 0.0241550
19.6129000 0.0296280 -0.0339690 -0.0497520 -0.0719540 0.1054670
9.1008300 0.0804320 -0.0949620 -0.1445960 -0.2362580 0.3238140
4.4183200 0.1682550 -0.1972130 -0.2922080 -0.4094040 0.4542210
2.1828700 0.2573470 -0.2639680 -0.2774690 0.0167400 -1.0093700
1.0684000 0.3013010 -0.1771220 0.2057700 1.0070320 -0.3428410
0.5106240 0.2754300 0.1388050 0.6868800 -0.2422900 1.8302970
0.2351410 0.1820770 0.4526330 0.0068000 -1.0046230 -1.6316990
0.1028360 0.0675340 0.3742040 -0.6314930 0.6909580 0.3024500
Cr D
0.0414250 1.0000000
Cr D
5.2049000 1.0000000
Cr D
3.1409000 1.0000000
Cr D
0.0166900 1.0000000
Cr F
8.1795000 1.0000000
Cr F
3.5529000 1.0000000
Cr F
1.5433000 1.0000000
Cr F
0.6704000 1.0000000
Cr F
0.2182000 1.0000000
Cr F
0.0710200 1.0000000
Cr G
5.5388000 1.0000000
Cr G
2.6392000 1.0000000
Cr G
1.2576000 1.0000000
Cr G
0.4318000 1.0000000
Cr G
0.1482600 1.0000000
Cr H
5.1844000 1.0000000
Cr H
2.3556000 1.0000000
Cr H
0.8770000 1.0000000
Cr H
0.3265100 1.0000000
Cr I
5.1988000 1.0000000
Cr I
2.1131000 1.0000000
Cr I
0.8588900 1.0000000
end
basis "Mn_aug-cc-pwCV5Z-NR" SPHERICAL
Mn S
1.37766E+08 8.842975E-08 -4.218706E-08 1.015457E-08 -2.246625E-09 -4.534252E-09 -7.148E-09 8.949441E-09 -1.066381E-08
2.45640E+07 5.905615E-07 -2.817388E-07 6.782945E-08 -1.500767E-08 -3.003406E-08 -4.720068E-08 6.11075E-08 -7.316027E-08
5.47999E+06 3.42133E-06 -1.632223E-06 3.928614E-07 -8.691633E-08 -1.758309E-07 -2.774238E-07 3.441033E-07 -4.095669E-07
1.46664E+06 1.566036E-05 -7.471311E-06 1.798871E-06 -3.980171E-07 -7.947986E-07 -1.248083E-06 1.62958E-06 -1.952973E-06
454421.0000000 6.063846E-05 -2.893181E-05 6.963577E-06 -1.540586E-06 -3.125609E-06 -4.936711E-06 6.052563E-06 -7.192587E-06
158216.0000000 0.0002053663 -9.800407E-05 2.360275E-05 -5.222482E-06 -1.039025E-05 -1.629371E-05 2.158213E-05 -2.591346E-05
60404.3000000 0.000627818 -0.0002997548 7.217248E-05 -1.596671E-05 -3.253639E-05 -5.147115E-05 6.199578E-05 -7.34907E-05
24793.6000000 0.001771534 -0.0008468121 0.0002041835 -4.518135E-05 -8.943434E-05 -0.0001399872 0.0001890931 -0.0002276235
10772.3000000 0.004687682 -0.002246523 0.0005421183 -0.0001199336 -0.0002457164 -0.0003894882 0.0004590406 -0.0005425268
4895.5400000 0.01172341 -0.005649008 0.001369241 -0.0003030247 -0.0005964197 -0.0009316701 0.001286601 -0.001553473
2306.5600000 0.02769121 -0.01349329 0.003290005 -0.0007279695 -0.001500461 -0.002384126 0.002744429 -0.003235321
1119.5600000 0.06096465 -0.03037651 0.007518812 -0.001664739 -0.003255209 -0.005075251 0.007197225 -0.008728688
557.3810000 0.1213985 -0.06317168 0.01602116 -0.003547631 -0.007379623 -0.01177533 0.01311149 -0.01543349
283.7780000 0.2067236 -0.1169586 0.03113189 -0.00690479 -0.01333239 -0.02073168 0.03103962 -0.03803991
147.4360000 0.2716552 -0.1804917 0.05187931 -0.01152342 -0.02461735 -0.03978041 0.04028608 -0.04719394
78.0227000 0.2296262 -0.1999569 0.0645544 -0.01441381 -0.02607861 -0.0398361 0.07611996 -0.09654593
41.9679000 0.09993531 -0.09135649 0.03109453 -0.006961783 -0.02088826 -0.03723219 -0.003929039 0.01102053
22.8778000 0.04335678 0.1705224 -0.08134397 0.01838929 0.05123107 0.09006454 -0.008212308 0.002268643
12.5845000 0.07097637 0.4562984 -0.2830847 0.0665831 0.1130295 0.1833979 -0.5082019 0.7235714
6.9417000 0.06195771 0.4058134 -0.3683282 0.09026754 0.2466771 0.4676477 -0.3343452 0.6284262
3.8062900 0.01878693 0.1228205 -0.05599023 0.01114062 -0.06508546 -0.2128283 0.08969441 -1.3868730
2.0503100 0.001455711 0.009020458 0.4285509 -0.1232779 -0.2324403 -0.7680324 2.7884720 -3.6182300
1.0683800 -5.045613E-05 -0.001825436 0.5819623 -0.2094592 -0.7884686 -1.2496170 -2.2387070 8.7472240
0.5366060 -8.380837E-05 -0.001093262 0.2496080 -0.1925129 0.2571250 2.4127970 -1.6215140 -6.9446930
0.1832600 -9.776338E-07 -8.298619E-05 0.01728022 0.0752431 1.4735000 0.7227795 5.0502260 1.9204040
0.1052970 9.779516E-06 0.0001053172 -0.004795031 0.4096457 -0.01641997 -2.5218430 -3.4580400 2.7673240
0.0514640 1.146026E-05 5.625668E-05 0.003440433 0.5138881 -0.6176794 0.3302503 -1.2850680 -4.8034180
Mn S
0.0246780 1.0000000
Mn S
5.8221000 1.0000000
Mn S
1.9916000 1.0000000
Mn S
0.0118300 1.0000000
Mn P
79296.8000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010
19317.1000000 0.0000230 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000080 -0.0000090
6114.1000000 0.0001400 -0.0000490 -0.0000110 0.0000150 0.0000340 0.0000380 -0.0000610
2316.2600000 0.0006490 -0.0002260 -0.0000520 0.0000690 0.0001430 0.0002180 -0.0002580
989.6900000 0.0024900 -0.0008670 -0.0002010 0.0002680 0.0005980 0.0006870 -0.0010900
457.9420000 0.0082780 -0.0028990 -0.0006640 0.0008870 0.0018360 0.0028050 -0.0033360
223.6420000 0.0242560 -0.0085880 -0.0019890 0.0026510 0.0059260 0.0068190 -0.0108790
113.5940000 0.0622630 -0.0224810 -0.0051630 0.0068870 0.0142470 0.0219170 -0.0262170
59.5621000 0.1344250 -0.0500630 -0.0116530 0.0155180 0.0349660 0.0391730 -0.0651420
32.1072000 0.2305460 -0.0890050 -0.0204990 0.0273590 0.0555390 0.0916730 -0.1036590
17.7103000 0.3028020 -0.1231560 -0.0291510 0.0388620 0.0932280 0.0889890 -0.1798150
9.9062100 0.2709290 -0.1081330 -0.0246150 0.0331240 0.0637480 0.1938430 -0.2372120
5.5224300 0.1311240 0.0330910 0.0097150 -0.0123220 -0.0048200 -0.1670910 0.4289330
3.0083200 0.0238760 0.2649160 0.0754410 -0.0993820 -0.3313960 -0.6030080 1.7159450
1.5987300 -0.0013330 0.4034830 0.1132040 -0.1521070 -0.4086080 -0.7469800 -2.1889430
0.8308680 -0.0022010 0.3248540 0.1117760 -0.1564310 -0.1206320 1.9864650 -0.7886070
0.4135380 -0.0008920 0.1174300 -0.0440690 0.0650050 1.2130530 -0.2640370 2.9045500
0.1711080 -0.0000580 0.0101160 -0.3663240 0.6060200 0.0834220 -1.5278200 -2.4975380
0.0721660 -0.0000060 0.0001390 -0.5217500 0.4366030 -0.7984570 1.1102770 0.9969160
Mn P
0.0301650 1.0000000
Mn P
8.8112000 1.0000000
Mn P
2.6893000 1.0000000
Mn P
0.0126100 1.0000000
Mn D
435.1000000 0.0001640 -0.0001670 -0.0002640 -0.0003350 0.0004280
130.9820000 0.0015220 -0.0015520 -0.0024650 -0.0031170 0.0040650
50.8816000 0.0082730 -0.0084650 -0.0135790 -0.0173510 0.0224800
22.3008000 0.0300090 -0.0308790 -0.0501340 -0.0644280 0.0881960
10.3552000 0.0825800 -0.0869740 -0.1470570 -0.2031970 0.3015230
5.0152100 0.1735770 -0.1838990 -0.3005680 -0.4122630 0.4548760
2.4679300 0.2626510 -0.2523340 -0.2747340 -0.0104480 -0.8562740
1.2036900 0.2984790 -0.1705240 0.1995370 0.9383060 -0.4854470
0.5741520 0.2656810 0.1226330 0.6304240 -0.1067180 1.6097040
0.2641140 0.1802830 0.4216570 0.0936480 -0.9815340 -1.0002050
0.1151280 0.0766130 0.4069480 -0.5780320 0.4637150 -0.3451560
Mn D
0.0460820 1.0000000
Mn D
5.9895000 1.0000000
Mn D
3.5751000 1.0000000
Mn D
0.0184500 1.0000000
Mn F
9.5173000 1.0000000
Mn F
4.1658000 1.0000000
Mn F
1.8234000 1.0000000
Mn F
0.7981000 1.0000000
Mn F
0.2643000 1.0000000
Mn F
0.0875300 1.0000000
Mn G
6.4935000 1.0000000
Mn G
3.1366000 1.0000000
Mn G
1.5151000 1.0000000
Mn G
0.5401000 1.0000000
Mn G
0.1925300 1.0000000
Mn H
6.0137000 1.0000000
Mn H
2.7877000 1.0000000
Mn H
1.0793000 1.0000000
Mn H
0.4178700 1.0000000
Mn I
6.1023000 1.0000000
Mn I
2.6052000 1.0000000
Mn I
1.1122100 1.0000000
end
basis "Fe_aug-cc-pwCV5Z-NR" SPHERICAL
Fe S
1.49769E+08 8.65756E-08 -4.466833E-08 1.025471E-08 -2.217427E-09 -4.424824E-09 -7.310611E-09 9.015017E-09 -1.054576E-08
2.67225E+07 5.77912E-07 -2.981708E-07 6.846679E-08 -1.480595E-08 -2.930792E-08 -4.824191E-08 6.106675E-08 -7.056298E-08
5.95900E+06 3.351645E-06 -1.729284E-06 3.96979E-07 -8.583901E-08 -1.71671E-07 -2.839212E-07 3.475829E-07 -4.07978E-07
1.59361E+06 1.535765E-05 -7.923933E-06 1.819651E-06 -3.93507E-07 -7.77332E-07 -1.27829E-06 1.628897E-06 -1.876538E-06
493464.0000000 5.94969E-05 -3.070041E-05 7.047651E-06 -1.523883E-06 -3.05604E-06 -5.060659E-06 6.139742E-06 -7.237094E-06
171790.0000000 0.0002014152 -0.0001039495 2.387774E-05 -5.163835E-06 -1.016453E-05 -1.66875E-05 2.150851E-05 -2.464974E-05
65620.9000000 0.0006149037 -0.0003175045 7.291472E-05 -1.576558E-05 -3.175112E-05 -5.268054E-05 6.302967E-05 -7.478965E-05
26965.6000000 0.001731321 -0.0008949487 0.0002058392 -4.451792E-05 -8.719808E-05 -0.0001428269 0.0001870318 -0.0002128281
11735.3000000 0.004569368 -0.002367812 0.0005451035 -0.000117862 -0.0002386228 -0.0003968842 0.0004667623 -0.0005585257
5343.4300000 0.01139791 -0.005936926 0.001373278 -0.0002970506 -0.0005786208 -0.0009453497 0.001260398 -0.00142342
2522.5000000 0.02686784 -0.01414486 0.003293117 -0.00071215 -0.001450243 -0.002419017 0.002793658 -0.003375476
1226.4300000 0.05910762 -0.03178413 0.007520746 -0.001627578 -0.003150862 -0.005134981 0.00699293 -0.007838124
611.2690000 0.1178426 -0.0660463 0.01604652 -0.003472813 -0.007132634 -0.01195244 0.01347323 -0.01654157
311.3080000 0.2013762 -0.1222703 0.03130265 -0.006786387 -0.01299059 -0.02109359 0.02996288 -0.03319364
161.6240000 0.2660774 -0.1886920 0.05252865 -0.01140447 -0.02399757 -0.04075824 0.04304064 -0.0553315
85.3767000 0.2259862 -0.2090970 0.06605295 -0.0144202 -0.02606463 -0.04137104 0.07114008 -0.07431718
45.7911000 0.0989389 -0.09698896 0.03249377 -0.007112199 -0.02037216 -0.0387337 0.00991124 -0.03576261
24.8677000 0.04932559 0.1731916 -0.08476809 0.01875196 0.05015681 0.09345579 -0.03635768 0.09555264
13.6202000 0.08604376 0.4624772 -0.2950180 0.06800067 0.1171966 0.1922005 -0.4435727 0.4920463
7.4810600 0.07322462 0.3998340 -0.3709547 0.08897549 0.2376384 0.4898034 -0.5159647 1.2092390
4.0881700 0.0211745 0.1152408 -0.03464813 0.005375665 -0.07287353 -0.2420892 0.3276521 -2.5331060
2.1990500 0.001623143 0.008408747 0.4462486 -0.1262455 -0.2495889 -0.8764617 2.9003630 -2.3277190
1.1481500 1.197242E-06 -0.00129691 0.5717586 -0.2047776 -0.7317222 -1.0744520 -2.8382230 8.1954170
0.5772650 -5.963673E-05 -0.0007550238 0.2348678 -0.1813373 0.2562426 2.3517730 -1.0430590 -7.2448810
0.1976350 -7.981802E-07 -6.907416E-05 0.01506233 0.08926755 1.3560610 0.5240434 4.5316650 3.1292460
0.1089860 9.664711E-06 8.777604E-05 -0.003437339 0.4152351 0.05874061 -2.2517260 -3.2699620 1.1613620
0.0532160 9.1322E-06 3.250702E-05 0.003254188 0.4980481 -0.5623917 0.2695895 -1.0260610 -3.8758240
Fe S
0.0255710 1.0000000
Fe S
6.5165000 1.0000000
Fe S
2.2905000 1.0000000
Fe S
0.0122900 1.0000000
Fe P
86947.3000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
21254.0000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000100
6741.1400000 0.0001370 -0.0000480 0.0000110 0.0000160 0.0000350 0.0000390 0.0000570
2557.1600000 0.0006330 -0.0002230 0.0000490 0.0000720 0.0001480 0.0002240 0.0002980
1093.5100000 0.0024280 -0.0008580 0.0001900 0.0002850 0.0006300 0.0006930 0.0010240
506.1610000 0.0080880 -0.0028740 0.0006290 0.0009310 0.0019130 0.0028800 0.0038480
247.1390000 0.0238010 -0.0085490 0.0018960 0.0028370 0.0062820 0.0069440 0.0103190
125.4150000 0.0614900 -0.0225280 0.0049400 0.0073090 0.0150250 0.0227470 0.0307110
65.6512000 0.1338960 -0.0506120 0.0112840 0.0168900 0.0376700 0.0406250 0.0617990
35.3079000 0.2315900 -0.0908530 0.0199750 0.0294880 0.0595210 0.0966580 0.1300020
19.4260000 0.3051640 -0.1261670 0.0286520 0.0433150 0.1023020 0.0922040 0.1521010
10.8438000 0.2709610 -0.1087830 0.0234470 0.0342620 0.0667160 0.2132970 0.3802740
6.0435900 0.1290850 0.0380140 -0.0101570 -0.0126420 -0.0046980 -0.2060540 -0.8124970
3.3024500 0.0234320 0.2686010 -0.0737810 -0.1153800 -0.3942540 -0.6970400 -1.5336760
1.7638900 -0.0009120 0.4011180 -0.1060330 -0.1597990 -0.4102480 -0.5861790 2.7453080
0.9213860 -0.0018800 0.3201590 -0.1072140 -0.1624660 -0.0101410 2.0953970 -0.1935220
0.4603730 -0.0007740 0.1178280 0.0388870 0.1157490 1.1891730 -0.6206040 -2.1517710
0.1836130 -0.0000500 0.0103210 0.3560020 0.6334080 -0.0476880 -1.2761030 2.2005390
0.0758570 -0.0000020 -0.0002070 0.5256190 0.3848220 -0.7406230 1.0949440 -1.0191770
Fe P
0.0311470 1.0000000
Fe P
9.9818000 1.0000000
Fe P
3.1702000 1.0000000
Fe P
0.0127900 1.0000000
Fe D
489.1150000 0.0001610 -0.0001770 0.0002550 -0.0003430 -0.0004800
147.2080000 0.0015040 -0.0016620 0.0024170 -0.0033700 -0.0041140
57.1278000 0.0082640 -0.0091670 0.0133600 -0.0182450 -0.0251280
25.0429000 0.0303080 -0.0338130 0.0501130 -0.0707720 -0.0908760
11.6672000 0.0833100 -0.0952530 0.1462150 -0.2178620 -0.3569300
5.6825000 0.1734770 -0.2009730 0.3074050 -0.4774330 -0.4983040
2.8132500 0.2614830 -0.2716650 0.2670510 0.1101250 1.2870220
1.3773300 0.2996800 -0.1618990 -0.2621310 1.0166160 -0.1020050
0.6565340 0.2695640 0.1633340 -0.6319990 -0.3807830 -1.4530250
0.3007000 0.1786260 0.4360160 -0.0025160 -0.8475000 1.4203760
0.1301870 0.0691950 0.3688740 0.6017010 0.5934410 -0.2129640
Fe D
0.0515820 1.0000000
Fe D
7.0959000 1.0000000
Fe D
4.3150000 1.0000000
Fe D
0.0204400 1.0000000
Fe F
11.0527000 1.0000000
Fe F
4.8693000 1.0000000
Fe F
2.1452000 1.0000000
Fe F
0.9451000 1.0000000
Fe F
0.3175000 1.0000000
Fe F
0.1066600 1.0000000
Fe G
7.5673000 1.0000000
Fe G
3.6967000 1.0000000
Fe G
1.8059000 1.0000000
Fe G
0.6657000 1.0000000
Fe G
0.2453900 1.0000000
Fe H
6.9319000 1.0000000
Fe H
3.2742000 1.0000000
Fe H
1.3156000 1.0000000
Fe H
0.5286200 1.0000000
Fe I
7.0632000 1.0000000
Fe I
3.1502000 1.0000000
Fe I
1.4049900 1.0000000
end
basis "Co_aug-cc-pwCV5Z-NR" SPHERICAL
Co S
1.61030E+08 8.662183E-08 -4.556183E-08 1.041562E-08 -2.200797E-09 -4.305752E-09 -7.60024E-09 9.197016E-09 -1.070534E-08
2.87558E+07 5.771763E-07 -3.035847E-07 6.941461E-08 -1.46685E-08 -2.848385E-08 -5.006064E-08 6.187033E-08 -7.038714E-08
6.42324E+06 3.338777E-06 -1.756166E-06 4.01447E-07 -8.482259E-08 -1.662977E-07 -2.938904E-07 3.535327E-07 -4.141923E-07
1.72120E+06 1.525639E-05 -8.024821E-06 1.835009E-06 -3.877784E-07 -7.515459E-07 -1.319357E-06 1.639554E-06 -1.854049E-06
533994.0000000 5.896429E-05 -3.101768E-05 7.090429E-06 -1.498105E-06 -2.944684E-06 -5.21171E-06 6.223594E-06 -7.350041E-06
186194.0000000 0.0001992702 -0.0001048428 2.398084E-05 -5.067913E-06 -9.789564E-06 -1.715261E-05 2.151491E-05 -2.408411E-05
71201.7000000 0.0006077789 -0.0003199314 7.316286E-05 -1.545763E-05 -3.050378E-05 -5.410968E-05 6.389719E-05 -7.638731E-05
29276.2000000 0.001710961 -0.0009016105 0.0002064944 -4.36422E-05 -8.391909E-05 -0.0001466455 0.000186321 -0.0002056945
12742.3000000 0.004517474 -0.00238639 0.000547093 -0.0001155867 -0.0002292077 -0.000407724 0.0004749694 -0.0005763721
5800.5100000 0.01127782 -0.0059881 0.001379359 -0.0002915733 -0.0005578224 -0.0009719138 0.001252974 -0.001362515
2736.9600000 0.02661227 -0.01428063 0.003311503 -0.0006997388 -0.001395052 -0.002489639 0.002859209 -0.003527424
1329.9900000 0.05860637 -0.03211732 0.007570774 -0.001601143 -0.003045922 -0.005291021 0.006940624 -0.007424293
662.6110000 0.1169482 -0.06678496 0.01617381 -0.003420234 -0.006873444 -0.01233031 0.01389573 -0.01758255
337.4150000 0.1999746 -0.1236623 0.03158299 -0.006691847 -0.0125977 -0.02177919 0.02959972 -0.03075095
175.2340000 0.2643784 -0.1908018 0.05307111 -0.01125825 -0.02314866 -0.04215306 0.04516314 -0.06133217
92.6434000 0.2249341 -0.2115468 0.06689319 -0.01427562 -0.02548397 -0.04281763 0.06841808 -0.06129559
49.7576000 0.0990624 -0.09922228 0.03338852 -0.007134768 -0.01958046 -0.04064818 0.01839713 -0.06543693
27.0728000 0.05071482 0.1722946 -0.08553213 0.01848341 0.04772897 0.09666274 -0.05186229 0.1523938
14.8610000 0.08902685 0.4619215 -0.2983211 0.06724484 0.1149297 0.1952451 -0.3974522 0.3484988
8.1812100 0.07586152 0.3996247 -0.3720681 0.08704356 0.2257042 0.5139452 -0.6606775 1.6044000
4.4794100 0.02214222 0.1162798 -0.03313281 0.004998014 -0.06554148 -0.2545005 0.5215581 -3.2744650
2.4119100 0.001717531 0.008604498 0.4476713 -0.1238556 -0.2493425 -0.9219539 2.8381460 -1.4492520
1.2584400 -5.409407E-06 -0.001265293 0.5711223 -0.1989520 -0.6686389 -1.0086430 -2.9706580 7.5471700
0.6312340 -6.718433E-05 -0.0007648586 0.2346370 -0.1759940 0.2041108 2.2646620 -0.8507557 -6.9914700
0.2152970 -7.1786E-07 -6.404352E-05 0.01505834 0.0794452 1.2279070 0.5803464 4.2455590 3.1552020
0.1185100 6.03256E-06 6.372632E-05 -0.003444353 0.4024933 0.1857518 -2.1053590 -2.9372930 0.9784141
0.0572090 6.126313E-06 1.662965E-05 0.003212369 0.5034063 -0.4763281 0.08909444 -1.1409540 -3.6433640
Co S
0.0271660 1.0000000
Co S
7.3519000 1.0000000
Co S
2.6228000 1.0000000
Co S
0.0129000 1.0000000
Co P
97512.6000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
23815.1000000 0.0000210 -0.0000070 0.0000020 0.0000030 0.0000050 0.0000080 0.0000110
7540.4300000 0.0001300 -0.0000460 0.0000100 0.0000160 0.0000350 0.0000380 0.0000540
2854.0800000 0.0006050 -0.0002150 0.0000470 0.0000730 0.0001480 0.0002170 0.0003070
1217.6900000 0.0023310 -0.0008320 0.0001850 0.0002900 0.0006340 0.0006900 0.0009720
562.5150000 0.0078070 -0.0028010 0.0006130 0.0009510 0.0019350 0.0028260 0.0040050
274.2740000 0.0230890 -0.0083730 0.0018600 0.0029220 0.0063830 0.0069830 0.0099110
139.1140000 0.0599080 -0.0221600 0.0048640 0.0075360 0.0153400 0.0225410 0.0323030
72.8598000 0.1311200 -0.0500430 0.0111750 0.0175660 0.0386540 0.0413350 0.0594730
39.2448000 0.2283230 -0.0905020 0.0199110 0.0307700 0.0615060 0.0964860 0.1408890
21.6430000 0.3033890 -0.1266680 0.0288090 0.0458540 0.1063540 0.0963110 0.1393220
12.1149000 0.2735320 -0.1113190 0.0240900 0.0367890 0.0726590 0.2187580 0.4563840
6.7691200 0.1339910 0.0327050 -0.0086610 -0.0107860 0.0002670 -0.1991620 -0.9863130
3.7052800 0.0255160 0.2641890 -0.0729530 -0.1231490 -0.4227860 -0.7578960 -1.4009310
1.9790100 -0.0006900 0.4016030 -0.1066760 -0.1705170 -0.4236170 -0.4881940 2.8281690
1.0312700 -0.0018610 0.3244220 -0.1079120 -0.1595630 0.0611960 2.0656540 -0.4544190
0.5136090 -0.0007880 0.1213180 0.0396150 0.1356510 1.1410350 -0.6901820 -1.9262680
0.2042640 -0.0000480 0.0108150 0.3560400 0.6254930 -0.0707680 -1.2064820 2.0851170
0.0838780 -0.0000020 -0.0002510 0.5249090 0.3770670 -0.7197110 1.0635780 -0.9653770
Co P
0.0341420 1.0000000
Co P
11.1981000 1.0000000
Co P
3.6195000 1.0000000
Co P
0.0139000 1.0000000
Co D
495.2480000 0.0001950 -0.0002260 0.0002980 -0.0004190 -0.0006500
149.0380000 0.0018200 -0.0021170 0.0028410 -0.0040790 -0.0046330
57.8728000 0.0098600 -0.0115060 0.0153800 -0.0218950 -0.0325190
25.3796000 0.0354170 -0.0416730 0.0569320 -0.0830310 -0.1010780
11.8594000 0.0948820 -0.1148500 0.1620180 -0.2568910 -0.4650190
5.7963000 0.1886510 -0.2300360 0.3251240 -0.5037510 -0.3186010
2.8727500 0.2703950 -0.2787220 0.2071440 0.3497610 1.5149910
1.4078360 0.2963470 -0.1090440 -0.3687400 0.9348700 -0.7612670
0.6724070 0.2565590 0.2309180 -0.5808490 -0.6383940 -0.9671680
0.3088350 0.1640550 0.4341780 0.1267060 -0.6372560 1.4433300
0.1342970 0.0605670 0.3146810 0.5876060 0.6254560 -0.4742000
Co D
0.0536190 1.0000000
Co D
8.0232000 1.0000000
Co D
4.9182000 1.0000000
Co D
0.0214100 1.0000000
Co F
12.5751000 1.0000000
Co F
5.5772000 1.0000000
Co F
2.4735000 1.0000000
Co F
1.0970000 1.0000000
Co F
0.3726000 1.0000000
Co F
0.1265500 1.0000000
Co G
8.7634000 1.0000000
Co G
4.3101000 1.0000000
Co G
2.1198000 1.0000000
Co G
0.7941000 1.0000000
Co G
0.2974800 1.0000000
Co H
7.8826000 1.0000000
Co H
3.7674000 1.0000000
Co H
1.5513000 1.0000000
Co H
0.6387800 1.0000000
Co I
8.0070000 1.0000000
Co I
3.6950000 1.0000000
Co I
1.7051400 1.0000000
end
basis "Ni_aug-cc-pwCV5Z-NR" SPHERICAL
Ni S
1.68793E+08 9.544814E-08 -3.340483E-08 1.123242E-08 -2.340836E-09 -4.519782E-09 -7.967881E-09 9.963678E-09 1.108501E-08
3.01369E+07 6.361561E-07 -2.226369E-07 7.487631E-08 -1.560568E-08 -2.990036E-08 -5.251486E-08 6.665402E-08 7.142717E-08
6.73075E+06 3.680573E-06 -1.288145E-06 4.331184E-07 -9.025955E-08 -1.74651E-07 -3.082074E-07 3.837692E-07 4.312448E-07
1.80337E+06 1.682095E-05 -5.887072E-06 1.980033E-06 -4.126875E-07 -7.891321E-07 -1.384629E-06 1.764347E-06 1.872599E-06
559438.0000000 6.501477E-05 -2.275726E-05 7.651521E-06 -1.594488E-06 -3.093527E-06 -5.466127E-06 6.771079E-06 7.704611E-06
195064.0000000 0.0002197031 -7.691942E-05 2.587536E-05 -5.393313E-06 -1.027782E-05 -1.800365E-05 2.309426E-05 2.410281E-05
74600.7000000 0.0006699143 -0.000234707 7.89247E-05 -1.644642E-05 -3.203877E-05 -5.672168E-05 6.971023E-05 8.084296E-05
30681.7000000 0.001884806 -0.0006612896 0.0002226061 -4.640303E-05 -8.801093E-05 -0.0001538124 0.0001991457 0.0002030273
13360.3000000 0.004971862 -0.001750303 0.0005892384 -0.0001227884 -0.0002404162 -0.0004266789 0.0005193445 0.0006163052
6086.1600000 0.01239603 -0.004393952 0.001483283 -0.0003092679 -0.0005834537 -0.001017047 0.001331023 0.00132153
2874.6200000 0.02919925 -0.01049957 0.003553731 -0.0007407537 -0.00145867 -0.002596287 0.003128397 0.003807283
1398.7200000 0.06417304 -0.02373066 0.00810015 -0.00169022 -0.003169439 -0.005509995 0.007307415 0.007035083
697.9810000 0.1278067 -0.04989615 0.01724042 -0.003598265 -0.007146736 -0.01278063 0.01519845 0.01919484
356.1100000 0.2183849 -0.09438365 0.03348912 -0.007007654 -0.01299317 -0.02249312 0.03067699 0.02784042
185.3460000 0.2897629 -0.1511186 0.05585983 -0.01171488 -0.02384859 -0.04323339 0.04966778 0.06926812
98.2221000 0.2502011 -0.1753137 0.06942521 -0.01467085 -0.02566345 -0.04327035 0.06716041 0.04334989
52.8834000 0.1091251 -0.07893694 0.03279768 -0.006949957 -0.01953197 -0.04001807 0.02675145 0.1003238
28.8424000 0.02418062 0.1862733 -0.09364737 0.02016183 0.05137546 0.1014123 -0.07690265 -0.2282821
15.8664000 0.02017083 0.4711517 -0.3127333 0.07054184 0.1179712 0.1995643 -0.3660499 -0.1788302
8.7493300 0.0158454 0.3940073 -0.3726099 0.08743265 0.2305182 0.5337974 -0.8930662 -2.1632840
4.7948200 0.004573713 0.1124290 -0.01765121 0.0008925969 -0.07602184 -0.2848026 0.9868359 4.6768300
2.5812400 0.000536685 0.01373033 0.4580760 -0.1284879 -0.2736418 -1.0086260 2.7140040 -0.5082154
1.3445000 0.0003285652 0.005757963 0.5616617 -0.1992698 -0.6668219 -0.8589707 -3.5491840 -6.1630500
0.6723740 0.0001056374 0.002067697 0.2239313 -0.1687038 0.2779595 2.2571350 -0.1082087 6.7552350
0.2246400 1.152728E-05 0.0001166264 0.01414205 0.09663179 1.1848110 0.3158366 3.7403580 -4.1776870
0.1201920 -4.982873E-06 -2.380527E-05 -0.0004402952 0.4091717 0.1453091 -1.8931340 -2.9469910 0.6315692
0.0581540 2.888491E-06 6.345831E-06 0.007001775 0.4865605 -0.4475209 0.1382195 -0.7564774 2.6580060
Ni S
0.0277230 1.0000000
Ni S
8.2682000 1.0000000
Ni S
2.9925000 1.0000000
Ni S
0.0132200 1.0000000
Ni P
104158.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
25289.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000120
7974.0600000 0.0001360 -0.0000490 0.0000100 0.0000200 0.0000380 0.0000420 0.0000570
3013.0100000 0.0006310 -0.0002270 0.0000450 0.0000900 0.0001590 0.0002340 0.0003470
1286.4100000 0.0024210 -0.0008730 0.0001770 0.0003670 0.0006800 0.0007520 0.0010250
595.8550000 0.0080490 -0.0029190 0.0005840 0.0011620 0.0020540 0.0030100 0.0044820
291.6560000 0.0236160 -0.0086590 0.0017620 0.0036420 0.0067570 0.0074940 0.0102930
148.5440000 0.0608610 -0.0227740 0.0045630 0.0090810 0.0160650 0.0237130 0.0357430
78.0737000 0.1326030 -0.0512130 0.0104840 0.0217340 0.0405400 0.0440050 0.0609110
42.1478000 0.2304730 -0.0925330 0.0185790 0.0366690 0.0640660 0.1004120 0.1565060
23.2599000 0.3051620 -0.1290760 0.0269710 0.0574590 0.1113860 0.1054620 0.1436090
13.0121000 0.2713690 -0.1101780 0.0214740 0.0404440 0.0739190 0.2291670 0.5343820
7.2639900 0.1296230 0.0409760 -0.0095980 -0.0122870 -0.0105620 -0.2527370 -1.4083180
3.9735700 0.0240140 0.2728100 -0.0691480 -0.1720000 -0.4813110 -0.8566420 -0.9573860
2.1215600 -0.0003590 0.4016420 -0.0955710 -0.1964310 -0.3964750 -0.2477960 3.1038920
1.1051500 -0.0014620 0.3161390 -0.0989250 -0.1609770 0.2149210 2.1207050 -1.3693890
0.5499500 -0.0006140 0.1168000 0.0364500 0.2715720 1.0646580 -1.0861120 -1.1437640
0.2107400 -0.0000300 0.0100110 0.3447120 0.6358310 -0.2559500 -0.8818430 1.7910530
0.0847310 -0.0000010 -0.0004900 0.5277500 0.2721880 -0.6598570 1.0128000 -1.0027610
Ni P
0.0339020 1.0000000
Ni P
12.4234000 1.0000000
Ni P
4.0755000 1.0000000
Ni P
0.0135600 1.0000000
Ni D
568.8665000 0.0001770 -0.0001870 -0.0002700 -0.0003750 -0.0005660
171.2501000 0.0016650 -0.0017630 -0.0025840 -0.0038030 -0.0042150
66.4919500 0.0091530 -0.0097180 -0.0142000 -0.0201480 -0.0290040
29.2054100 0.0334810 -0.0357770 -0.0531960 -0.0793150 -0.0931450
13.6784800 0.0909020 -0.0994580 -0.1524600 -0.2408380 -0.4227470
6.6978800 0.1833980 -0.2028120 -0.3182580 -0.5200670 -0.4171620
3.3258500 0.2663610 -0.2604240 -0.2569500 0.2694850 1.4691090
1.6314800 0.2945410 -0.1462650 0.2828580 0.9484220 -0.5187500
0.7790140 0.2588860 0.1412140 0.6045360 -0.4613840 -1.1373440
0.3575460 0.1730030 0.4004590 0.0384770 -0.7282930 1.3353250
0.1551630 0.0702410 0.4007580 -0.5667860 0.4956350 -0.2368740
Ni D
0.0614020 1.0000000
Ni D
8.9439000 1.0000000
Ni D
5.5224000 1.0000000
Ni D
0.0243000 1.0000000
Ni F
14.2413000 1.0000000
Ni F
6.3783000 1.0000000
Ni F
2.8566000 1.0000000
Ni F
1.2794000 1.0000000
Ni F
0.4437000 1.0000000
Ni F
0.1538800 1.0000000
Ni G
10.2136000 1.0000000
Ni G
5.0730000 1.0000000
Ni G
2.5197000 1.0000000
Ni G
0.9633000 1.0000000
Ni G
0.3682800 1.0000000
Ni H
8.9661000 1.0000000
Ni H
4.3556000 1.0000000
Ni H
1.8526000 1.0000000
Ni H
0.7879800 1.0000000
Ni I
9.0151000 1.0000000
Ni I
4.3549000 1.0000000
Ni I
2.1037100 1.0000000
end
basis "Cu_aug-cc-pwCV5Z-NR" SPHERICAL
Cu S
1.93188E+08 8.189248E-08 -4.611013E-08 1.01842E-08 -2.054681E-09 3.816605E-09 -7.75724E-09 9.028583E-09 1.07597E-08
3.39452E+07 5.579701E-07 -3.141616E-07 6.939965E-08 -1.400309E-08 2.582606E-08 -5.227556E-08 6.205817E-08 7.162208E-08
7.51046E+06 3.254124E-06 -1.832284E-06 4.046744E-07 -8.164118E-08 1.519524E-07 -3.091952E-07 3.578757E-07 4.30389E-07
2.00199E+06 1.494164E-05 -8.412987E-06 1.858592E-06 -3.75028E-07 6.903629E-07 -1.39586E-06 1.665776E-06 1.905813E-06
619378.0000000 5.78762E-05 -3.259135E-05 7.198169E-06 -1.452141E-06 2.709545E-06 -5.521331E-06 6.346135E-06 7.718964E-06
215606.0000000 0.0001959305 -0.0001103469 2.43847E-05 -4.920629E-06 9.02917E-06 -1.822235E-05 2.1939E-05 2.473676E-05
82327.1000000 0.0005988528 -0.000337451 7.456294E-05 -1.504137E-05 2.817161E-05 -5.752983E-05 6.543424E-05 8.09436E-05
33788.4000000 0.0016910 -0.0009538171 0.0002110638 -4.259474E-05 7.782505E-05 -0.0001566716 0.0001908891 0.0002110522
14670.0000000 0.004482558 -0.002534704 0.0005615915 -0.0001132857 0.0002131374 -0.0004363848 0.0004902082 0.0006186246
6657.4400000 0.01124215 -0.006388537 0.001422427 -0.0002871116 0.0005221431 -0.001048344 0.001294337 0.00140125
3130.2600000 0.02664563 -0.01530315 0.003432886 -0.0006925917 0.001309502 -0.002689174 0.002982099 0.003844742
1515.6100000 0.05887107 -0.03452258 0.007881403 -0.001591691 0.002879448 -0.005765512 0.007234214 0.00764981
752.5880000 0.1175196 -0.07182859 0.01689595 -0.003411485 0.006499505 -0.01341487 0.01461464 0.01947297
382.2490000 0.1999504 -0.1324045 0.03299686 -0.006677064 0.01195541 -0.02383053 0.03095278 0.03126618
198.2370000 0.2605024 -0.2017660 0.0552177 -0.01118545 0.0218018 -0.04568414 0.04734078 0.06932423
104.8100000 0.2154194 -0.2178903 0.06840131 -0.01394792 0.02363852 -0.04575431 0.07000877 0.05504615
56.3885000 0.09248247 -0.09441542 0.03122147 -0.006364561 0.01706798 -0.04125506 0.01629399 0.08460341
30.7830000 0.05710446 0.1874571 -0.09635215 0.01991809 -0.04783859 0.1103493 -0.0583935 -0.1993583
16.9770000 0.1024003 0.4663918 -0.3138457 0.06774441 -0.1097524 0.2148842 -0.4104935 -0.3185230
9.3972500 0.08323474 0.3836915 -0.3649343 0.08134341 -0.2027580 0.5522145 -0.7896262 -2.0181030
5.1723800 0.02348642 0.1079329 -0.008879992 -0.0008995035 0.07260363 -0.3395265 0.9308371 4.6893680
2.7953500 0.001775061 0.007742901 0.4608336 -0.1219713 0.2307255 -0.9771007 2.5330430 -0.5933257
1.4589000 -4.661882E-05 -0.001244704 0.5618870 -0.1883443 0.5765951 -0.8808593 -3.1586610 -5.9757640
0.7287110 -8.666474E-05 -0.0007418943 0.2229206 -0.1623329 -0.1570176 2.1966870 -0.4007620 6.3988290
0.2376420 -1.068949E-06 -4.73181E-05 0.01340137 0.09426046 -1.0919780 0.4386372 3.8540990 -3.6822160
0.1278210 1.298399E-07 2.312508E-05 -0.003370102 0.3962220 -0.2691323 -1.8178740 -2.8874570 0.2025323
0.0618150 -5.102737E-07 -1.379905E-05 0.00306508 0.4850819 0.3516467 0.003019659 -0.9069599 2.7822760
Cu S
0.0293030 1.0000000
Cu S
9.3455000 1.0000000
Cu S
3.3051000 1.0000000
Cu S
0.0138900 1.0000000
Cu P
110294.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
26939.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000060 0.0000080 0.0000110
8550.7100000 0.0001360 -0.0000490 0.0000100 0.0000190 0.0000390 0.0000410 0.0000600
3246.1900000 0.0006300 -0.0002280 0.0000440 0.0000840 0.0001650 0.0002330 0.0003200
1388.4600000 0.0024180 -0.0008780 0.0001720 0.0003430 0.0007040 0.0007420 0.0010770
642.4740000 0.0080870 -0.0029530 0.0005700 0.0010900 0.0021380 0.0030220 0.0041610
313.5700000 0.0239050 -0.0088260 0.0017360 0.0034460 0.0070800 0.0075130 0.0109750
159.1610000 0.0619710 -0.0233640 0.0045200 0.0086380 0.0169610 0.0241350 0.0335730
83.4414000 0.1350660 -0.0525890 0.0104050 0.0207180 0.0427860 0.0443790 0.0662350
45.0196000 0.2334730 -0.0946250 0.0183320 0.0347140 0.0672780 0.1022350 0.1425030
24.8894000 0.3054990 -0.1304500 0.0263810 0.0541220 0.1165020 0.1040660 0.1738220
13.9731000 0.2676760 -0.1081600 0.0201860 0.0363680 0.0755100 0.2338940 0.4655980
7.8257100 0.1264990 0.0466870 -0.0102500 -0.0125560 -0.0166890 -0.2861980 -1.3584250
4.2863200 0.0230210 0.2780770 -0.0680540 -0.1622150 -0.5141990 -0.8434390 -0.8867940
2.2903400 -0.0006410 0.4021830 -0.0914970 -0.1771880 -0.3794090 -0.1843620 2.9226280
1.1934200 -0.0016270 0.3112960 -0.0949500 -0.1563550 0.2313430 2.0703390 -1.1758410
0.5937650 -0.0006570 0.1125510 0.0364060 0.2360190 1.0614750 -1.1076600 -1.2549040
0.2239870 -0.0000330 0.0093970 0.3398340 0.6412110 -0.2667340 -0.8528460 1.8420450
0.0890260 -0.0000010 -0.0005000 0.5281230 0.2955020 -0.6195930 1.0166690 -1.0455610
Cu P
0.0352130 1.0000000
Cu P
14.0035000 1.0000000
Cu P
4.5398000 1.0000000
Cu P
0.0139300 1.0000000
Cu D
732.8930000 0.0001250 -0.0001550 0.0001840 -0.0002570 -0.0003830
220.7530000 0.0011980 -0.0014880 0.0018070 -0.0027730 -0.0032850
85.6268000 0.0068360 -0.0085270 0.0102770 -0.0147450 -0.0211250
37.7178000 0.0262600 -0.0329550 0.0404270 -0.0622900 -0.0767360
17.7647000 0.0742730 -0.0955650 0.1197510 -0.1862120 -0.3193880
8.7641500 0.1588570 -0.2099910 0.2799060 -0.4970340 -0.6162490
4.4178660 0.2458580 -0.2920560 0.2845770 0.0051970 1.2229320
2.2180390 0.2865090 -0.1738440 -0.2072750 0.9952550 0.2286340
1.0935310 0.2665050 0.1426460 -0.5788020 -0.0964500 -1.6101430
0.5230910 0.1965650 0.3835540 -0.1622250 -0.9197540 1.0269660
0.2384750 0.1005970 0.3616940 0.5200430 0.2428820 0.3819150
Cu D
0.1000260 1.0000000
Cu D
10.8534000 1.0000000
Cu D
6.4396000 1.0000000
Cu D
0.0419500 1.0000000
Cu F
16.4096000 1.0000000
Cu F
7.3000000 1.0000000
Cu F
3.2475000 1.0000000
Cu F
1.4447000 1.0000000
Cu F
0.5005000 1.0000000
Cu F
0.1733900 1.0000000
Cu G
11.5984000 1.0000000
Cu G
5.7591000 1.0000000
Cu G
2.8596000 1.0000000
Cu G
1.1042000 1.0000000
Cu G
0.4263700 1.0000000
Cu H
10.0319000 1.0000000
Cu H
4.8836000 1.0000000
Cu H
2.1024000 1.0000000
Cu H
0.9050900 1.0000000
Cu I
9.9825000 1.0000000
Cu I
4.9428000 1.0000000
Cu I
2.4474100 1.0000000
end
basis "Zn_aug-cc-pwCV5Z-NR" SPHERICAL
Zn S
1.87413E+08 1.009014E-07 -3.115741E-08 1.176468E-08 -2.356493E-09 6.708866E-09 -9.317884E-09 1.206066E-08 1.288013E-08
3.35127E+07 6.704747E-07 -2.070312E-07 7.81863E-08 -1.565939E-08 4.41662E-08 -6.155607E-08 8.110169E-08 7.963494E-08
7.50475E+06 3.863166E-06 -1.192935E-06 4.504171E-07 -9.022205E-08 2.575365E-07 -3.573416E-07 4.60205E-07 5.028311E-07
2.01787E+06 1.756108E-05 -5.422776E-06 2.048043E-06 -4.101783E-07 1.154012E-06 -1.609881E-06 2.130959E-06 2.04487E-06
628578.0000000 6.747146E-05 -2.083826E-05 7.867565E-06 -1.575992E-06 4.513571E-06 -6.255093E-06 8.004527E-06 8.997462E-06
220163.0000000 0.0002265652 -6.998988E-05 2.643679E-05 -5.294514E-06 1.483194E-05 -2.072444E-05 2.765382E-05 2.548089E-05
84595.2000000 0.0006864596 -0.0002122319 8.013127E-05 -1.605261E-05 4.621034E-05 -6.392044E-05 8.09931E-05 9.502563E-05
34955.5000000 0.001919556 -0.0005944122 0.0002246143 -4.498259E-05 0.0001252604 -0.0001754269 0.000236727 0.000205759
15290.3000000 0.005035036 -0.001565121 0.0005912514 -0.0001184624 0.0003431994 -0.0004736661 0.0005928609 0.000732222
6994.9300000 0.01249183 -0.003912825 0.00148082 -0.0002965895 0.000820361 -0.001152085 0.001574959 0.001279062
3316.5900000 0.02931174 -0.009329174 0.003533956 -0.0007083659 0.002066898 -0.002846504 0.003517111 0.004583798
1619.2400000 0.06427367 -0.02109918 0.00803224 -0.001609791 0.004419789 -0.006230027 0.008651605 0.006488435
810.3430000 0.1280292 -0.04460857 0.01708455 -0.003429679 0.01011367 -0.01389848 0.01689628 0.02369604
414.3930000 0.2196143 -0.08543854 0.03323558 -0.00667783 0.01809426 -0.02572496 0.03686833 0.02360841
216.0580000 0.2943285 -0.1398518 0.05573178 -0.01124816 0.03416662 -0.04674972 0.05445003 0.09186954
114.6350000 0.2592639 -0.1674907 0.07004526 -0.01419067 0.03593265 -0.05304136 0.08690671 0.01584593
61.7623000 0.1154133 -0.07864897 0.03460894 -0.007119783 0.03074112 -0.03846676 0.01740443 0.1832209
33.6924000 0.01748179 0.1871467 -0.09417457 0.01964233 -0.07752629 0.09700309 -0.05212573 -0.3620858
18.5315000 0.00123447 0.4773740 -0.3185785 0.06866033 -0.1679194 0.2750132 -0.5511726 -0.2562035
10.2144000 1.030887E-05 0.3974608 -0.3740136 0.08451691 -0.3562499 0.6149135 -1.1543500 -2.6784160
5.5942800 5.407386E-05 0.1119124 -0.007223424 -0.002558593 0.1776982 -0.4648242 2.1468370 8.3186980
3.0096800 -9.020925E-05 0.01021018 0.4699051 -0.1246873 0.4749129 -1.4688170 2.4632420 -7.7549970
1.5668400 1.229205E-05 0.001535466 0.5650018 -0.1981732 0.8521909 -0.06123386 -6.0927930 0.5798922
0.7814370 -1.291299E-05 0.0003513273 0.2128446 -0.1626983 -0.7724873 2.5333260 3.2604830 4.4806790
0.2581180 5.053007E-06 8.700326E-06 0.01020773 0.1212677 -1.4319140 -1.4838310 2.0784120 -7.9856680
0.1385560 -4.083295E-06 8.085928E-06 -0.003216647 0.4147624 0.4991946 -0.9440243 -4.0424470 7.9331330
0.0661710 1.77407E-06 -4.465779E-06 0.0009813901 0.4840872 0.5499585 0.9934343 1.7426680 -2.6833390
Zn S
0.0309860 1.0000000
Zn S
10.4508000 1.0000000
Zn S
3.9198000 1.0000000
Zn S
0.0145100 1.0000000
Zn P
110349.0000000 0.0000030 -0.0000010 0.0000000 0.0000000 -0.0000010 0.0000010 0.0000010
26971.3000000 0.0000250 -0.0000090 0.0000020 0.0000030 -0.0000070 0.0000090 0.0000110
8560.0700000 0.0001540 -0.0000570 0.0000110 0.0000190 -0.0000440 0.0000470 0.0000750
3248.8000000 0.0007110 -0.0002660 0.0000490 0.0000840 -0.0001870 0.0002580 0.0003070
1389.4100000 0.0027260 -0.0010230 0.0001900 0.0003350 -0.0007860 0.0008400 0.0013430
643.0430000 0.0090780 -0.0034260 0.0006280 0.0010780 -0.0024190 0.0033290 0.0039790
314.0050000 0.0266470 -0.0101780 0.0018980 0.0033420 -0.0078320 0.0084050 0.0135080
159.4890000 0.0683490 -0.0266840 0.0049050 0.0084110 -0.0188920 0.0262100 0.0315180
83.6662000 0.1462290 -0.0590440 0.0110910 0.0195690 -0.0460950 0.0483260 0.0812240
45.1574000 0.2463660 -0.1036450 0.0191100 0.0325670 -0.0721870 0.1064260 0.1177440
24.9630000 0.3093570 -0.1371860 0.0264040 0.0477820 -0.1187060 0.1112430 0.2545370
14.0043000 0.2518340 -0.0980300 0.0170480 0.0279570 -0.0688450 0.2196340 0.2804660
7.8326700 0.1075770 0.0782840 -0.0167770 -0.0245300 0.0612550 -0.3785060 -1.3817560
4.2841000 0.0186230 0.3068960 -0.0722810 -0.1464900 0.5482940 -0.8342830 -0.5845020
2.2890100 0.0018400 0.4020910 -0.0888340 -0.1492570 0.2972820 0.0346510 2.8319550
1.1943600 0.0005260 0.2839960 -0.0855010 -0.1363180 -0.2716010 1.9667590 -1.4030820
0.5942580 0.0001340 0.0869280 0.0514770 0.1989520 -1.0379400 -1.2248450 -1.0866400
0.2269140 0.0000180 0.0058540 0.3482630 0.6520570 0.2883290 -0.7377320 1.8537790
0.0901790 -0.0000030 -0.0000370 0.5207130 0.3101190 0.5829240 0.9916440 -1.1119850
Zn P
0.0357180 1.0000000
Zn P
14.8971000 1.0000000
Zn P
4.7100000 1.0000000
Zn P
0.0141500 1.0000000
Zn D
854.1223000 0.0001100 0.0001540 0.0001680 0.0002020 -0.0003210
257.9496000 0.0010600 0.0014840 0.0016860 0.0022920 -0.0028130
100.2319000 0.0061270 0.0086150 0.0095520 0.0119480 -0.0180280
44.1762100 0.0242270 0.0343280 0.0391690 0.0534890 -0.0679850
20.7847600 0.0705680 0.1026560 0.1185400 0.1599570 -0.2814680
10.2275600 0.1554220 0.2346230 0.3060170 0.4633290 -0.6396470
5.1512410 0.2464650 0.3308580 0.2800330 0.0018920 1.0829690
2.5908470 0.2908540 0.1664140 -0.3570440 -0.9592480 0.4414690
1.2858010 0.2696230 -0.2191500 -0.5566930 0.1085530 -1.6892300
0.6253440 0.1932020 -0.4171790 -0.0034070 0.9818850 0.9011120
0.2939430 0.0928240 -0.2879880 0.5550480 -0.3019870 0.6121440
Zn D
0.1289970 1.0000000
Zn D
11.5936000 1.0000000
Zn D
7.2491000 1.0000000
Zn D
0.0566100 1.0000000
Zn F
17.8628000 1.0000000
Zn F
8.0392000 1.0000000
Zn F
3.6180000 1.0000000
Zn F
1.6283000 1.0000000
Zn F
0.5721000 1.0000000
Zn F
0.2010100 1.0000000
Zn G
12.5406000 1.0000000
Zn G
6.2306000 1.0000000
Zn G
3.0956000 1.0000000
Zn G
1.1951000 1.0000000
Zn G
0.4613900 1.0000000
Zn H
11.2261000 1.0000000
Zn H
5.5189000 1.0000000
Zn H
2.4250000 1.0000000
Zn H
1.0655400 1.0000000
Zn I
11.0188000 1.0000000
Zn I
5.5487000 1.0000000
Zn I
2.7941400 1.0000000
end
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