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@diphosphane

diphosphane/ma-TZVP.gbs Secret

Created Jul 17, 2020
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-H 0
S 3 1.00
34.0613410 0.60251978E-02
5.1235746 0.45021094E-01
1.1646626 0.20189726
S 1 1.00
0.32723041 1.0000000
S 1 1.00
0.10307241 1.0000000
P 1 1.00
0.8000000 1.0000000
****
-B 0
S 6 1.00
8564.8660687 0.22837198155E-03
1284.1516263 0.17682576447E-02
292.27871604 0.91407080516E-02
82.775469176 0.36342638989E-01
27.017939269 0.11063458441
9.8149619660 0.23367344321
S 2 1.00
3.9318559059 0.41818777978
1.6595599712 0.22325473798
S 1 1.00
0.35762965239 1.0000000
S 1 1.00
0.14246277496 1.0000000
S 1 1.00
0.60560594768E-01 1.0000000
S 1 1.00
2.0186864923E-02 1.000000
P 4 1.00
22.453875803 0.50265575179E-02
5.1045058330 0.32801738965E-01
1.4986081344 0.13151230768
0.50927831315 0.33197167769
P 1 1.00
0.18147077798 1.0000000
P 1 1.00
0.64621893904E-01 1.0000000
P 1 1.00
2.1540631301E-02 1.000000
D 1 1.00
0.66100000 1.0000000
D 1 1.00
0.19900000 1.0000000
F 1 1.00
0.49000000 1.0000000
****
-C 0
S 6 1.00
13575.3496820 0.22245814352E-03
2035.2333680 0.17232738252E-02
463.22562359 0.89255715314E-02
131.20019598 0.35727984502E-01
42.853015891 0.11076259931
15.584185766 0.24295627626
S 2 1.00
6.2067138508 0.41440263448
2.5764896527 0.23744968655
S 1 1.00
0.57696339419 1.0000000
S 1 1.00
0.22972831358 1.0000000
S 1 1.00
0.95164440028E-01 1.0000000
S 1 1.00
3.1721480009E-02 1.0000000
P 4 1.00
34.697232244 0.53333657805E-02
7.9582622826 0.35864109092E-01
2.3780826883 0.14215873329
0.81433208183 0.34270471845
P 1 1.00
0.28887547253 1.0000000
P 1 1.00
0.10056823671 1.0000000
P 1 1.00
3.3522745570E-02 1.0000000
D 1 1.00
1.09700000 1.0000000
D 1 1.00
0.31800000 1.0000000
F 1 1.00
0.76100000 1.0000000
****
-N 0
S 6 1.00
19730.8006470 0.21887984991E-03
2957.8958745 0.16960708803E-02
673.22133595 0.87954603538E-02
190.68249494 0.35359382605E-01
62.295441898 0.11095789217
22.654161182 0.24982972552
S 2 1.00
8.9791477428 0.40623896148
3.6863002370 0.24338217176
S 1 1.00
0.84660076805 1.0000000
S 1 1.00
0.33647133771 1.0000000
S 1 1.00
0.13647653675 1.0000000
S 1 1.00
4.5492178917E-02 1.0000000
P 4 1.00
49.200380510 0.55552416751E-02
11.346790537 0.38052379723E-01
3.4273972411 0.14953671029
1.1785525134 0.34949305230
P 1 1.00
0.41642204972 1.0000000
P 1 1.00
0.14260826011 1.0000000
P 1 1.00
4.7536086703E-02 1.0000000
D 1 1.00
1.65400000 1.0000000
D 1 1.00
0.46900000 1.0000000
F 1 1.00
1.09300000 1.0000000
****
-O 0
S 6 1.00
27032.3826310 0.21726302465E-03
4052.3871392 0.16838662199E-02
922.32722710 0.87395616265E-02
261.24070989 0.35239968808E-01
85.354641351 0.11153519115
31.035035245 0.25588953961
S 2 1.00
12.260860728 0.39768730901
4.9987076005 0.24627849430
S 1 1.00
1.1703108158 1.0000000
S 1 1.00
0.46474740994 1.0000000
S 1 1.00
0.18504536357 1.0000000
S 1 1.00
6.1681787857E-02 1.0000000
P 4 1.00
63.274954801 0.60685103418E-02
14.627049379 0.41912575824E-01
4.4501223456 0.16153841088
1.5275799647 0.35706951311
P 1 1.00
0.52935117943 1.0000000
P 1 1.00
0.17478421270 1.0000000
P 1 1.00
5.8261404233E-02 1.0000000
D 1 1.00
2.31400000 1.0000000
D 1 1.00
0.64500000 1.0000000
F 1 1.00
1.42800000 1.0000000
****
-F 0
S 6 1.00
35479.1004410 0.21545014888E-03
5318.4728983 0.16700686527E-02
1210.4810975 0.86733211476E-02
342.85518140 0.35049933175E-01
112.01943181 0.11165320133
40.714740248 0.25988506647
S 2 1.00
16.039678111 0.39422966880
6.5038186740 0.24998238551
S 1 1.00
1.5440477509 1.0000000
S 1 1.00
0.61223452862 1.0000000
S 1 1.00
0.24027979698 1.0000000
S 1 1.00
8.0093265660E-02 1.0000000
P 4 1.00
80.233900483 0.63685999134E-02
18.594010743 0.44303143530E-01
5.6867902653 0.16867248708
1.9511006294 0.36166346255
P 1 1.00
0.66970211298 1.0000000
P 1 1.00
0.21651300410 1.0000000
P 1 1.00
7.2171001367E-02 1.0000000
D 1 1.00
3.10700000 1.0000000
D 1 1.00
0.85500000 1.0000000
F 1 1.00
1.91700000 1.0000000
****
-Si 0
S 7 1.00
44773.3580780 0.55914765868E-03
6717.1992104 0.43206040189E-02
1528.8960325 0.22187096460E-01
432.54746585 0.86489249116E-01
140.61505226 0.24939889716
49.857636724 0.46017197366
18.434974885 0.34250236575
S 3 1.00
86.533886111 0.21300063007E-01
26.624606846 0.94676139318E-01
4.4953057159 -0.32616264859
S 2 1.00
2.1035045710 1.3980803850
1.0106094922 0.63865786699
S 1 1.00
0.23701751489 1.0000000
S 1 1.00
0.85703405362E-01 1.0000000
S 1 1.00
2.8567801787E-02 1.0000000
P 5 1.00
394.47503628 0.26285693959E-02
93.137683104 0.20556257749E-01
29.519608742 0.92070262801E-01
10.781663791 0.25565889739
4.1626574778 0.42111707185
P 1 1.00
1.6247972989 1.0000000
P 1 1.00
0.54306660493 1.0000000
P 1 1.00
0.20582073956 1.0000000
P 1 1.00
0.70053487306E-01 1.0000000
P 1 1.00
2.3351162435E-02 1.0000000
D 2 1.00
2.30300000 0.20000000
0.476000000 1.00000000
D 1 1.00
0.160000000 1.0000000
F 1 1.00
0.336000000 1.0000000
****
-P 0
S 7 1.00
52426.9992330 0.55207164100E-03
7863.2660552 0.42678595308E-02
1789.5227333 0.21931529186E-01
506.27300165 0.85667168373E-01
164.60698546 0.24840686605
58.391918722 0.46336753971
21.643663201 0.35350558156
S 3 1.00
99.013837620 0.21895679958E-01
30.550439817 0.95650470295E-01
5.4537087661 -0.29454270186
S 2 1.00
2.6503362563 1.3294381200
1.2726688867 0.66109396473
S 1 1.00
0.31645005203 1.0000000
S 1 1.00
0.11417466938 1.0000000
S 1 1.00
3.8058223127E-02 1.0000000
P 5 1.00
472.27219248 0.25710623052E-02
111.58882756 0.20250297999E-01
35.445936418 0.91580716787E-01
12.990776875 0.25749454014
5.0486221658 0.42862899758
P 1 1.00
1.9934049566 1.0000000
P 1 1.00
0.66527284430 1.0000000
P 1 1.00
0.25516832128 1.0000000
P 1 1.00
0.90357762251E-01 1.0000000
P 1 1.00
3.0119254084E-02 1.0000000
D 2 1.00
3.12000000 0.20000000
0.648000000 1.00000000
D 1 1.00
0.218000000 1.0000000
F 1 1.00
0.452000000 1.0000000
****
-S 0
S 7 1.00
60700.9281040 0.54695944225E-03
9102.6106854 0.42297224557E-02
2071.4166009 0.21747824159E-01
586.02476821 0.85100053589E-01
190.55395021 0.24799128459
67.630384260 0.46703640406
25.127306905 0.36434587550
S 3 1.00
112.57463010 0.21670040240E-01
34.795554217 0.93602301760E-01
6.5115556215 -0.26068001422
S 2 1.00
3.2399032261 1.2842089435
1.5477160881 0.66036416584
S 1 1.00
0.40541030112 1.0000000
S 1 1.00
0.14550651059 1.0000000
S 1 1.00
4.8502170197E-02 1.0000000
P 5 1.00
564.36716027 0.24796796317E-02
133.42624379 0.19677930250E-01
42.468271189 0.89980008258E-01
15.616527580 0.25705880575
6.1093988469 0.43515167292
P 1 1.00
2.4404160198 1.0000000
P 1 1.00
0.83882201296 1.0000000
P 1 1.00
0.31288746900 1.0000000
P 1 1.00
0.10770109004 1.0000000
P 1 1.00
3.5900363347E-02 1.0000000
D 2 1.00
3.75600000 0.20000000
0.812000000 1.00000000
D 1 1.00
0.273000000 1.0000000
F 1 1.00
0.557000000 1.0000000
****
-Cl 0
S 7 1.00
69507.9909450 0.54314897497E-03
10426.1568800 0.41990463961E-02
2373.2334061 0.21592141679E-01
671.56420071 0.84598850094E-01
218.41999790 0.24757249724
77.572249714 0.47016930228
28.888815277 0.37436370716
S 3 1.00
127.10527185 0.25182166603E-01
39.339582961 0.10786112456
7.6740679989 -0.27408821574
S 2 1.00
3.8745627630 1.3213875014
1.8385832573 0.68636955368
S 1 1.00
0.50229057542 1.0000000
S 1 1.00
0.17962723420 1.0000000
S 1 1.00
5.9875744733E-02 1.0000000
P 5 1.00
666.50423284 0.23632663836E-02
157.64241690 0.18879300374E-01
50.262520978 0.87206341273E-01
18.536078105 0.25285612970
7.2940532777 0.43507154820
P 1 1.00
2.9433248995 1.0000000
P 1 1.00
1.0404970818 1.0000000
P 1 1.00
0.38456415080 1.0000000
P 1 1.00
0.13069642732 1.0000000
P 1 1.00
4.3565475773E-02 1.0000000
D 2 1.00
4.61000000 0.20000000
1.01100000 1.00000000
D 1 1.00
0.339000000 1.0000000
F 1 1.00
0.706000000 1.0000000
****
-Li 0
S 6 1.00
6269.2628010 0.20540968826E-03
940.31612431 0.15916554089E-02
214.22107528 0.82869829707E-02
60.759840184 0.33856374249E-01
19.915152032 0.11103225876
7.3171509797 0.27449383329
S 2 1.00
2.9724674216 0.23792456411
1.2639852314 0.30765411924
S 1 1.00
0.51427489953 1.0000000
S 1 1.00
0.77030885901E-01 1.0000000
S 1 1.00
0.28938896433E-01 1.0000000
S 1 1.00
9.646298811E-03 1.0000000
P 1 1.00
0.4000000 1.0000000
P 1 1.00
0.0600000 1.0000000
P 1 1.00
3.3270000 1.0000000
P 1 1.00
0.0200000 1.0000000
****
-Ti 0
S 8 1.00
211575.6902500 0.23318151011E-03
31714.9450580 0.18079690851E-02
7217.5476543 0.93984311352E-02
2042.9394247 0.38156853618E-01
665.12896208 0.12374757197
238.74942264 0.29208551143
92.508691001 0.41226800855
36.403919209 0.21090534061
S 4 1.00
232.72624607 -0.24920140738E-01
71.791209711 -0.11746490087
11.158534615 0.56503342318
4.6548135416 0.56211101812
S 2 1.00
6.8034629174 -0.23011425503
1.1201076403 0.72103186735
S 1 1.00
0.48080118839 1.0000000
S 1 1.00
0.85157274977E-01 1.0000000
S 1 1.00
0.32657477046E-01 1.0000000
S 1 1.00
1.0885825682E-02 1.0000000
P 6 1.00
1063.1474732 0.24690839320E-02
251.56507061 0.19773345523E-01
80.408554854 0.90987976672E-01
29.768193269 0.25559900413
11.736830556 0.40489386764
4.7142375230 0.23693402558
P 3 1.00
17.796803704 -0.27878639615E-01
2.4272698680 0.55672914668
0.96823445537 1.0055447350
P 1 1.00
0.37056694165 1.0000000
P 1 1.00
0.1015610 1.0000000
P 1 1.00
3.3853666667E-02 1.0000000
D 4 1.00
37.713384723 0.11513835092E-01
10.692931184 0.67246343996E-01
3.6728446990 0.21484207775
1.3588590303 0.38890892779
D 1 1.00
0.49213295253 1.0000000
D 1 1.00
0.16330520653 1.0000000
D 1 1.00
0.0540000 1.0000000
F 1 1.00
0.5620000 1.0000000
****
-Fe 0
S 8 1.00
300784.8463700 0.22806273096E-03
45088.9705570 0.17681788761E-02
10262.5163170 0.91927083490E-02
2905.2897293 0.37355495807E-01
946.11487137 0.12151108426
339.87832894 0.28818881468
131.94425588 0.41126612677
52.111494077 0.21518583573
S 4 1.00
329.48839267 -0.24745216477E-01
101.92332739 -0.11683089050
16.240462745 0.55293621136
6.8840675801 0.53601640182
S 2 1.00
10.470693782 -0.22912708577
1.7360039648 0.71159319984
S 1 1.00
0.72577288979 1.0000000
S 1 1.00
0.11595528203 1.0000000
S 1 1.00
0.41968227746E-01 1.0000000
S 1 1.00
0.139894092487E-01 1.0000000
P 6 1.00
1585.3959970 0.23793960179E-02
375.38006499 0.19253154755E-01
120.31816501 0.90021836536E-01
44.788749031 0.25798172356
17.829278584 0.41492649744
7.2247153786 0.24207474784
P 3 1.00
28.143219756 -0.29041755152E-01
3.8743241412 0.55312260343
1.5410752281 0.96771136842
P 1 1.00
0.58285615250 1.0000000
P 1 1.00
0.1349150 1.0000000
P 1 1.00
0.4497166667E-01 1.0000000
D 4 1.00
61.996675034 0.11971972255E-01
17.873732552 0.73210135410E-01
6.2744782934 0.23103094314
2.3552337175 0.39910706494
D 1 1.00
0.85432239901 1.0000000
D 1 1.00
0.27869254413 1.0000000
D 1 1.00
0.0910000 1.0000000
F 1 1.00
1.5980000 1.0000000
****
-Sb 0
S 4 1.00
1612.4199933 0.28540380783E-03
238.84452097 0.13393778746E-02
23.998118809 -0.49388154574E-01
15.193124213 0.43392227254
S 2 1.00
11.736409733 0.92125519965
6.5259774794 0.79235280226
S 1 1.00
2.0247451872 1.0000000
S 1 1.00
0.97113418587 1.0000000
S 1 1.00
0.24254333998 1.0000000
S 1 1.00
0.92206608177E-01 1.0000000
S 1 1.00
3.0735536059E-02 1.0000000
P 3 1.00
215.68393354 0.26051823221E-03
16.374479088 0.73728000195E-01
9.7216283345 -0.27230028128
P 3 1.00
2.7982643154 0.46472692374
1.4711045033 0.50364242075
0.75165385301 0.18706666294
P 1 1.00
0.33168699849 1.0000000
P 1 1.00
0.13931606366 1.0000000
P 1 1.00
0.56399307526E-01 1.0000000
P 1 1.00
1.8799769175E-02 1.0000000
D 6 1.00
115.90312253 0.53140915051E-03
30.474233720 0.59411139166E-02
18.228418239 -0.10563706947E-01
4.3291456646 0.20348177341
2.1294818496 0.42748378928
0.99682636692 0.38539560809
D 1 1.00
0.43347239863 1.0000000
D 1 1.00
0.14000000000 1.0000000
F 1 1.00
0.32369706 1.0000000
F 1 1.00
1.1000000 1.0000000
****
-Bi 0
S 4 1.00
716.41435310 0.31254307133E-03
83.806059047 0.17624768946E-02
21.116962853 -0.21910983437
15.491448187 0.40411224931
S 2 1.00
23.239855029 -0.68255758685E-01
6.6474255000 0.97888046471
S 1 1.00
1.7617744005 1.0000000
S 1 1.00
0.87252866000 1.0000000
S 1 1.00
0.25618895997 1.0000000
S 1 1.00
0.97073913006E-01 1.0000000
S 1 1.00
3.2357971002E-02 1.0000000
P 3 1.00
15.249644669 0.74560356000
14.846176053 -0.85578637338
7.0636826784 0.40149159592
P 3 1.00
2.5881255616 0.35542729633
1.5020208499 0.63976991890
0.76732724388 0.32332773839
P 1 1.00
0.32797648982 1.0000000
P 1 1.00
0.13820335991 1.0000000
P 1 1.00
0.55137330969E-01 1.0000000
P 1 1.00
1.8379110323E-02 1.0000000
D 6 1.00
66.404481948 0.38102878348E-03
13.858426961 0.10746152442E-01
7.0654519000 -0.71947646845E-01
2.5252144035 0.26195974989
1.3419585000 0.42594750000
0.68340941000 0.33680325627
D 1 1.00
0.32934755420 1.0000000
D 1 1.00
0.14000000000 1.0000000
F 1 1.00
0.3127100 1.0000000
F 1 1.00
1.0500000 1.0000000
****
-Cs 0
S 3 1.00
5.8778113443 0.12859994983
4.3631538286 -0.34632569725
1.8048475155 0.69930637051
S 1 1.00
0.37485237136 1.0000000
S 1 1.00
0.16384858778 1.0000000
S 1 1.00
0.27230462048E-01 1.0000000
S 1 1.00
0.11991533212E-01 1.0000000
S 1 1.00
3.9971777373E-03 1.0000000
P 4 1.00
4.2751856154 0.45723074174E-01
1.9656663360 -0.25019961976
0.47689195212 0.55660850066
0.21529749588 0.58218553406
P 1 1.00
0.91450850296E-01 1.0000000
P 1 1.00
0.17592078473E-01 1.0000000
P 1 1.00
5.8640261577E-03 1.0000000
D 1 1.00
0.27941471548 1.0000000
D 1 1.00
0.62419809739E-01 1.0000000
D 1 1.00
0.15987870156E-01 1.0000000
****
-SB 0
SB-ECP 3 28
f-ul potential
2
2 14.44497800 -15.36680100
2 14.44929500 -20.29613800
s-ul potential
4
2 16.33086500 281.07158100
2 8.55654200 61.71660400
2 14.44497800 15.36680100
2 14.44929500 20.29613800
p-ul potential
6
2 14.47033700 67.45738000
2 13.81619400 134.93350300
2 8.42492400 14.71634400
2 8.09272800 29.51851200
2 14.44497800 15.36680100
2 14.44929500 20.29613800
d-ul potential
6
2 14.88633100 35.44781500
2 15.14631900 53.14346600
2 5.90826700 9.17922300
2 5.59432200 13.24025300
2 14.44497800 15.36680100
2 14.44929500 20.29613800
-BI 0
BI-ECP 3 60
f-ul potential
2
2 4.21454600 13.71338300
2 4.13340000 18.19430800
s-ul potential
4
2 13.04309000 283.26422700
2 8.22168200 62.47195900
2 4.21454600 -13.71338300
2 4.13340000 -18.19430800
p-ul potential
6
2 10.46777700 72.00149900
2 9.11890100 144.00227700
2 6.75479100 5.00794500
2 6.25259200 9.99155000
2 4.21454600 -13.71338300
2 4.13340000 -18.19430800
d-ul potential
6
2 8.08147400 36.39625900
2 7.89059500 54.59766400
2 4.95555600 9.98429400
2 4.70455900 14.98148500
2 4.21454600 -13.71338300
2 4.13340000 -18.19430800
-CS 0
CS-ECP 3 46
f-ul potential
1
2 3.1232690 -28.8843090
s-ul potential
3
2 4.0797500 84.5477300
2 2.4174060 16.6541730
2 3.1232690 28.8843090
p-ul potential
3
2 5.5140800 157.0490590
2 2.1603160 26.4233070
2 3.1232690 28.8843090
d-ul potential
3
2 1.8074100 13.1727530
2 0.8581820 3.3428330
2 3.1232690 28.8843090
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