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HFX_BASIS
620 lines (618 loc) · 16.9 KB
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HFX_BASIS
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#
H TZV2P-GTH
5
1 0 0 3 1
10.8827241585 -0.0167058885
3.0968750876 -0.0627538300
0.9874518162 -0.1917521975
1 0 0 1 1
0.3450687533 1.0000000000
1 0 0 1 1
0.1492693554 1.0000000000
2 1 1 1 1
1.4070000000 1.0000000000
2 1 1 1 1
0.3880000000 1.0000000000
#
H cc-TZV2P-GTH
6
1 0 0 3 1
10.8827241585 -0.0167058885
3.0968750876 -0.0627538300
0.9874518162 -0.1917521975
1 0 0 1 1
0.3450687533 1.0000000000
1 0 0 1 1
0.1492693554 1.0000000000
2 1 1 1 1
1.4070000000 1.0000000000
2 1 1 1 1
0.3880000000 1.0000000000
3 2 2 1 1
1.0570000000 1.0000000000
#
H cc-QZV3P-GTH
10
1 0 0 3 1
12.5350945530 0.0114321687
4.5491539489 0.0344048283
1.6685193606 0.1007746979
1 0 0 1 1
0.6523849556 1.0000000000
1 0 0 1 1
0.2733011244 1.0000000000
1 0 0 1 1
0.1390608890 1.0000000000
2 1 1 1 1
2.2920000000 1.0000000000
2 1 1 1 1
0.8380000000 1.0000000000
2 1 1 1 1
0.2920000000 1.0000000000
3 2 2 1 1
2.0620000000 1.0000000000
3 2 2 1 1
0.6620000000 1.0000000000
4 3 3 1 1
1.3970000000 1.0000000000
H DZVP-GTH
3
1 0 0 3 1
8.3744350009 -0.0283380461
1.8058681460 -0.1333810052
0.4852528328 -0.3995676063
1 0 0 1 1
0.1658236932 1.0000000000
2 1 1 1 1
0.7270000000 1.0000000000
#
C DZVP-GTH
3
2 0 1 3 1 1
4.3362376436 0.1490797872 -0.0878123619
1.2881838513 -0.0292640031 -0.2775560300
0.4037767149 -0.6882040510 -0.4712295093
2 0 1 1 1 1
0.1187877657 1.0000000000 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
C TZV2P-GTH
5
2 0 1 3 1 1
5.3685662937 0.0974901974 -0.0510969367
1.9830691554 0.1041996677 -0.1693035193
0.6978346167 -0.3645093878 -0.3579933930
2 0 1 1 1 1
0.2430968816 1.0000000000 1.0000000000
2 0 1 1 1 1
0.0812865018 1.0000000000 1.0000000000
3 2 2 1 1
1.0970000000 1.0000000000
3 2 2 1 1
0.3180000000 1.0000000000
#
C cc-TZV2P-GTH
6
2 0 1 3 1 1
5.3685662937 0.0974901974 -0.0510969367
1.9830691554 0.1041996677 -0.1693035193
0.6978346167 -0.3645093878 -0.3579933930
2 0 1 1 1 1
0.2430968816 1.0000000000 1.0000000000
2 0 1 1 1 1
0.0812865018 1.0000000000 1.0000000000
3 2 2 1 1
1.0970000000 1.0000000000
3 2 2 1 1
0.3180000000 1.0000000000
4 3 3 1 1
0.7610000000 1.0000000000
#
C cc-QZV3P-GTH
10
2 0 1 3 1 1
6.2117903778 -0.0646967401 0.0325569458
2.6063423906 -0.1297753357 0.1202876489
1.0110258071 0.1365330322 0.2556810166
2 0 1 1 1 1
0.4099767831 1.0000000000 1.0000000000
2 0 1 1 1 1
0.1615409293 1.0000000000 1.0000000000
2 0 1 1 1 1
0.0597349919 1.0000000000 1.0000000000
3 2 2 1 1
1.8480000000 1.0000000000
3 2 2 1 1
0.6490000000 1.0000000000
3 2 2 1 1
0.2280000000 1.0000000000
4 3 3 1 1
1.4190000000 1.0000000000
4 3 3 1 1
0.4850000000 1.0000000000
5 4 4 1 1
1.0110000000 1.0000000000
#
N DZVP-GTH
3
2 0 1 3 1 1
6.1526903413 0.1506300537 -0.0950603476
1.8236332280 -0.0360100734 -0.2918864295
0.5676628870 -0.6942023212 -0.4739050050
2 0 1 1 1 1
0.1628222852 1.0000000000 1.0000000000
3 2 2 1 1
0.8170000000 1.0000000000
#
N TZV2P-GTH
5
2 0 1 3 1 1
7.6227447102 0.0983924689 -0.0561654555
2.7970605447 0.1045217098 -0.1798165209
0.9909765447 -0.3742661352 -0.3653986185
2 0 1 1 1 1
0.3417314862 1.0000000000 1.0000000000
2 0 1 1 1 1
0.1116822743 1.0000000000 1.0000000000
3 2 2 1 1
1.6540000000 1.0000000000
3 2 2 1 1
0.4690000000 1.0000000000
#
N cc-TZV2P-GTH
6
2 0 1 3 1 1
7.6227447102 0.0983924689 -0.0561654555
2.7970605447 0.1045217098 -0.1798165209
0.9909765447 -0.3742661352 -0.3653986185
2 0 1 1 1 1
0.3417314862 1.0000000000 1.0000000000
2 0 1 1 1 1
0.1116822743 1.0000000000 1.0000000000
3 2 2 1 1
1.6540000000 1.0000000000
3 2 2 1 1
0.4690000000 1.0000000000
4 3 3 1 1
1.0930000000 1.0000000000
#
N cc-QZV3P-GTH
10
2 0 1 3 1 1
8.8030997240 -0.0653598725 0.0363703004
3.6785202400 -0.1318019698 0.1277243136
1.4352947631 0.1465239013 0.2667499496
2 0 1 1 1 1
0.5774326402 1.0000000000 1.0000000000
2 0 1 1 1 1
0.2247320708 1.0000000000 1.0000000000
2 0 1 1 1 1
0.0818920852 1.0000000000 1.0000000000
3 2 2 1 1
2.8370000000 1.0000000000
3 2 2 1 1
0.9680000000 1.0000000000
3 2 2 1 1
0.3350000000 1.0000000000
4 3 3 1 1
2.0270000000 1.0000000000
4 3 3 1 1
0.6850000000 1.0000000000
5 4 4 1 1
1.427000000 1.0000000000
#
O DZVP-GTH
3
2 0 1 3 1 1
8.3043855492 0.1510165999 -0.0995679273
2.4579484191 -0.0393195364 -0.3011422449
0.7597373434 -0.6971724029 -0.4750857083
2 0 1 1 1 1
0.2136388632 1.0000000000 1.0000000000
3 2 2 1 1
1.1850000000 1.0000000000
#
O TZV2P-GTH
5
2 0 1 3 1 1
10.2674419938 0.0989598460 -0.0595856940
3.7480495696 0.1041178339 -0.1875649045
1.3308337704 -0.3808255700 -0.3700707718
2 0 1 1 1 1
0.4556802254 1.0000000000 1.0000000000
2 0 1 1 1 1
0.1462920596 1.0000000000 1.0000000000
3 2 2 1 1
2.3140000000 1.0000000000
3 2 2 1 1
0.6450000000 1.0000000000
#
O cc-TZV2P-GTH
6
2 0 1 3 1 1
10.2674419938 0.0989598460 -0.0595856940
3.7480495696 0.1041178339 -0.1875649045
1.3308337704 -0.3808255700 -0.3700707718
2 0 1 1 1 1
0.4556802254 1.0000000000 1.0000000000
2 0 1 1 1 1
0.1462920596 1.0000000000 1.0000000000
3 2 2 1 1
2.3140000000 1.0000000000
3 2 2 1 1
0.6450000000 1.0000000000
4 3 3 1 1
1.4280000000 1.0000000000
#
O cc-QZV3P-GTH
10
2 0 1 3 1 1
11.8298677444 -0.0658681959 0.0389990698
4.9326307395 -0.1327117781 0.1329824319
1.9312997298 0.1529660213 0.2737974007
2 0 1 1 1 1
0.7724003899 1.0000000000 1.0000000000
2 0 1 1 1 1
0.2976334392 1.0000000000 1.0000000000
2 0 1 1 1 1
0.1070061063 1.0000000000 1.0000000000
3 2 2 1 1
3.7750000000 1.0000000000
3 2 2 1 1
1.3000000000 1.0000000000
3 2 2 1 1
0.4440000000 1.0000000000
4 3 3 1 1
2.666000000 1.0000000000
4 3 3 1 1
0.859000000 1.0000000000
5 4 4 1 1
1.846000000 1.0000000000
#
S TZV2P-GTH
5
3 0 1 3 1 1
2.9775941238 -0.0684133054 0.0522484808
2.0190866819 0.4095039721 -0.0232128642
0.6439412840 -0.3403336830 -0.3459753011
2 0 1 1 1 1
0.2501987605 1.0000000000 1.0000000000
2 0 1 1 1 1
0.0891650206 1.0000000000 1.0000000000
3 2 2 1 1
0.8190000000 1.0000000000
3 2 2 1 1
0.2690000000 1.0000000000
Se TZV2P-GTH
8
1 0 0 2 1
3.1809750900 -1.256282E-01
1.9240984800 4.515779E-01
1 0 0 1 1
0.3502523600 1.0000000000
1 0 0 1 1
0.1327280900 1.0000000000
1 1 1 2 1
2.1920455800 7.889464E-02
0.4967960400 -3.733919E-01
1 1 1 1 1
0.2006987600 1.0000000000
1 1 1 1 1
0.0736032300 1.0000000000
1 2 2 1 1
0.47683613 1.0000000
1 2 2 1 1
0.18535160 1.0000000
Cd TZVP-GTH
9
1 0 0 2 1
3.1317008100 -1.627196E-02
0.5181703100 9.427613E-01
1 0 0 1 1
0.3453391600 1.000
1 0 0 1 1
0.0735173800 1.000
1 1 1 1 1
0.50111879846 1.000
1 1 1 1 1
0.16000000000 1.000
1 2 2 2 1
2.5750859200 2.860496E-01
1.2404997800 4.235032E-01
1 2 2 1 1
0.5181703100 1.0
1 2 2 1 1
0.1883080100 1.0
1 3 3 1 1
1.5981300 1.0
#
H TZ_fiodena_opt
10
1 0 0 1 1
8.5115919487 1.0000000000
1 0 0 1 1
1.8744684087 1.0000000000
1 0 0 1 1
0.5632515602 1.0000000000
1 0 0 1 1
0.3698299759 1.0000000000
1 1 1 1 1
2.3711712242 1.0000000000
1 1 1 1 1
1.1794161391 1.0000000000
1 1 1 1 1
0.6050431621 1.0000000000
1 2 2 1 1
1.8092525711 1.0000000000
1 2 2 1 1
1.1433220615 1.0000000000
1 3 3 1 1
1.8065804513 1.0000000000
#
C TZ_fiodena_opt
20
1 0 0 1 1
22.2608165950 1.0000000000
1 0 0 1 1
7.1315246807 1.0000000000
1 0 0 1 1
3.5380450775 1.0000000000
1 0 0 1 1
1.2333453175 1.0000000000
1 0 0 1 1
0.2821517353 1.0000000000
1 0 0 1 1
0.3468258230 1.0000000000
1 1 1 1 1
7.2975063903 1.0000000000
1 1 1 1 1
3.7896065213 1.0000000000
1 1 1 1 1
1.0633834831 1.0000000000
1 1 1 1 1
0.2356430320 1.0000000000
1 1 1 1 1
0.5078423493 1.0000000000
1 2 2 1 1
9.9000557486 1.0000000000
1 2 2 1 1
2.3408375066 1.0000000000
1 2 2 1 1
1.5195338451 1.0000000000
1 2 2 1 1
0.5788522388 1.0000000000
1 2 2 1 1
0.3721345858 1.0000000000
1 3 3 1 1
1.9332589728 1.0000000000
1 3 3 1 1
1.1560553410 1.0000000000
1 3 3 1 1
0.4987261239 1.0000000000
1 4 4 1 1
1.2175667359 1.0000000000
#
N TZ_fiodena_opt
20
1 0 0 1 1
21.6812818892 1.0000000000
1 0 0 1 1
7.9027065688 1.0000000000
1 0 0 1 1
2.4447520737 1.0000000000
1 0 0 1 1
1.2617706294 1.0000000000
1 0 0 1 1
0.8067419821 1.0000000000
1 0 0 1 1
0.2885279906 1.0000000000
1 1 1 1 1
10.3296673020 1.0000000000
1 1 1 1 1
2.9182107455 1.0000000000
1 1 1 1 1
1.3834177164 1.0000000000
1 1 1 1 1
0.7162830530 1.0000000000
1 1 1 1 1
0.3296257918 1.0000000000
1 2 2 1 1
13.9094333585 1.0000000000
1 2 2 1 1
4.5822351942 1.0000000000
1 2 2 1 1
2.1943496520 1.0000000000
1 2 2 1 1
0.8349245145 1.0000000000
1 2 2 1 1
0.4510857395 1.0000000000
1 3 3 1 1
3.4744937308 1.0000000000
1 3 3 1 1
1.5532348673 1.0000000000
1 3 3 1 1
0.8522508678 1.0000000000
1 4 4 1 1
1.7674440596 1.0000000000
#
O TZ_fiodena_opt
20
1 0 0 1 1
24.5595006061 1.0000000000
1 0 0 1 1
8.3254503805 1.0000000000
1 0 0 1 1
2.8895585562 1.0000000000
1 0 0 1 1
1.3383587201 1.0000000000
1 0 0 1 1
0.8797495165 1.0000000000
1 0 0 1 1
0.2902204697 1.0000000000
1 1 1 1 1
15.0341204959 1.0000000000
1 1 1 1 1
3.9838033442 1.0000000000
1 1 1 1 1
2.2151496463 1.0000000000
1 1 1 1 1
0.8979637674 1.0000000000
1 1 1 1 1
0.4128471304 1.0000000000
1 2 2 1 1
15.8683289847 1.0000000000
1 2 2 1 1
5.3913486662 1.0000000000
1 2 2 1 1
2.5385447175 1.0000000000
1 2 2 1 1
1.0911199995 1.0000000000
1 2 2 1 1
0.3766843343 1.0000000000
1 3 3 1 1
4.6812603411 1.0000000000
1 3 3 1 1
2.1656106741 1.0000000000
1 3 3 1 1
1.0331835741 1.0000000000
1 4 4 1 1
2.3079719899 1.0000000000
#
H RI_DZVP-GTH
6
1 0 0 1 1
5.1158895200 1.0000000
1 0 0 1 1
1.1429652800 1.0000000
1 0 0 1 1
0.29166153000 1.0000000
1 1 1 1 1
1.9149640300 1.0000000
1 1 1 1 1
0.98640124000 1.0000000
1 2 2 1 1
1.1720834700 1.0000000
#
C RI_DZVP-GTH
17
1 0 0 1 1
13.804500000 1.0000000
1 0 0 1 1
4.7727700000 1.0000000
1 0 0 1 1
1.5133300000 1.0000000
1 0 0 1 1
0.78269700000 1.0000000
1 0 0 1 1
0.40907200000 1.0000000
1 0 0 1 1
0.20679600000 1.0000000
1 1 1 1 1
20.885100000 1.0000000
1 1 1 1 1
6.0052300000 1.0000000
1 1 1 1 1
1.7206000000 1.0000000
1 1 1 1 1
0.75446500000 1.0000000
1 1 1 1 1
0.32166700000 1.0000000
1 2 2 1 1
10.171500000 1.0000000
1 2 2 1 1
2.6784400000 1.0000000
1 2 2 1 1
0.92251500000 1.0000000
1 2 2 1 1
0.34084200000 1.0000000
1 3 3 1 1
2.7429300000 1.0000000
1 3 3 1 1
0.89575600000 1.0000000
#
O RI_DZVP-GTH
17
1 0 0 1 1
25.578000000 1.0000000
1 0 0 1 1
9.5514800000 1.0000000
1 0 0 1 1
2.9396000000 1.0000000
1 0 0 1 1
1.3963800000 1.0000000
1 0 0 1 1
0.90506100000 1.0000000
1 0 0 1 1
0.42137600000 1.0000000
1 1 1 1 1
36.129200000 1.0000000
1 1 1 1 1
10.881700000 1.0000000
1 1 1 1 1
3.2059400000 1.0000000
1 1 1 1 1
1.4038700000 1.0000000
1 1 1 1 1
0.61276300000 1.0000000
1 2 2 1 1
15.251100000 1.0000000
1 2 2 1 1
4.5208700000 1.0000000
1 2 2 1 1
1.8122100000 1.0000000
1 2 2 1 1
0.59220100000 1.0000000
1 3 3 1 1
4.2219400000 1.0000000
1 3 3 1 1
1.7902100000 1.0000000
#
H RI_DZ_init
6
1 0 0 1 1
5.1158895200 1.0000000
1 0 0 1 1
1.1429652800 1.0000000
1 0 0 1 1
0.29166153000 1.0000000
1 1 1 1 1
1.9149640300 1.0000000
1 1 1 1 1
0.98640124000 1.0000000
1 2 2 1 1
1.1720834700 1.0000000
#
O RI_DZ_init
15
1 0 0 1 1
25.578000000 1.0000000
1 0 0 1 1
9.5514800000 1.0000000
1 0 0 1 1
2.9396000000 1.0000000
1 0 0 1 1
1.3963800000 1.0000000
1 0 0 1 1
0.90506100000 1.0000000
1 0 0 1 1
0.42137600000 1.0000000
1 1 1 1 1
10.881700000 1.0000000
1 1 1 1 1
3.2059400000 1.0000000
1 1 1 1 1
1.4038700000 1.0000000
1 1 1 1 1
0.61276300000 1.0000000
1 2 2 1 1
4.5208700000 1.0000000
1 2 2 1 1
1.8122100000 1.0000000
1 2 2 1 1
0.59220100000 1.0000000
1 3 3 1 1
4.2219400000 1.0000000
1 3 3 1 1
1.7902100000 1.0000000
#