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Ar.out
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318 lines (315 loc) · 11.4 KB
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zn = 18.00000, ze = 18.00000
itr = 0
l = 0
n = 1, e = -162.05823660 ( -324.11647319)
n = 2, e = -40.52172033 ( -81.04344065)
n = 3, e = -18.01495897 ( -36.02991794)
l = 1
n = 2, e = -40.50719638 ( -81.01439275)
n = 3, e = -18.00851930 ( -36.01703860)
cnv = 1.000000, mix = 0.100000
integrated charge = 1.800000 out of 18.000000
itr = 1
l = 0
n = 1, e = -160.46828300 ( -320.93656600)
n = 2, e = -38.41367369 ( -76.82734739)
n = 3, e = -16.54269239 ( -33.08538478)
l = 1
n = 2, e = -38.23171776 ( -76.46343553)
n = 3, e = -16.43983263 ( -32.87966526)
cnv = 0.900000, mix = 0.108696
integrated charge = 3.560870 out of 18.000000
itr = 2
l = 0
n = 1, e = -154.92412610 ( -309.84825221)
n = 2, e = -34.79705575 ( -69.59411150)
n = 3, e = -14.36882565 ( -28.73765130)
l = 1
n = 2, e = -34.27564042 ( -68.55128084)
n = 3, e = -14.13264560 ( -28.26529121)
cnv = 0.802174, mix = 0.118802
integrated charge = 5.276262 out of 18.000000
itr = 3
l = 0
n = 1, e = -149.26531955 ( -298.53063910)
n = 2, e = -31.22725653 ( -62.45451305)
n = 3, e = -12.27211183 ( -24.54422365)
l = 1
n = 2, e = -30.37596138 ( -60.75192276)
n = 3, e = -11.91860441 ( -23.83720883)
cnv = 0.706874, mix = 0.130634
integrated charge = 6.938411 out of 18.000000
itr = 4
l = 0
n = 1, e = -143.78336980 ( -287.56673961)
n = 2, e = -27.82768274 ( -55.65536547)
n = 3, e = -10.31319866 ( -20.62639733)
l = 1
n = 2, e = -26.67176452 ( -53.34352903)
n = 3, e = -9.86342254 ( -19.72684509)
cnv = 0.614533, mix = 0.144587
integrated charge = 8.537770 out of 18.000000
itr = 5
l = 0
n = 1, e = -138.61969650 ( -277.23939299)
n = 2, e = -24.66130401 ( -49.32260802)
n = 3, e = -8.52090573 ( -17.04181146)
l = 1
n = 2, e = -23.23312228 ( -46.46624456)
n = 3, e = -7.99783440 ( -15.99566880)
cnv = 0.525679, mix = 0.161149
integrated charge = 10.062599 out of 18.000000
itr = 6
l = 0
n = 1, e = -133.87595954 ( -267.75191909)
n = 2, e = -21.77529164 ( -43.55058329)
n = 3, e = -6.91411547 ( -13.82823095)
l = 1
n = 2, e = -20.11132732 ( -40.22265464)
n = 3, e = -6.34116362 ( -12.68232724)
cnv = 0.440967, mix = 0.180906
integrated charge = 11.498523 out of 18.000000
itr = 7
l = 0
n = 1, e = -129.63907042 ( -259.27814084)
n = 2, e = -19.21132529 ( -38.42265057)
n = 3, e = -5.50658575 ( -11.01317150)
l = 1
n = 2, e = -17.35031770 ( -34.70063540)
n = 3, e = -4.90626123 ( -9.81252246)
cnv = 0.361193, mix = 0.204518
integrated charge = 12.828192 out of 18.000000
itr = 8
l = 0
n = 1, e = -125.98639795 ( -251.97279590)
n = 2, e = -17.00769607 ( -34.01539214)
n = 3, e = -4.30793312 ( -8.61586625)
l = 1
n = 2, e = -14.98895136 ( -29.97790272)
n = 3, e = -3.70024864 ( -7.40049728)
cnv = 0.294310, mix = 0.229649
integrated charge = 14.015891 out of 18.000000
itr = 9
l = 0
n = 1, e = -123.02004516 ( -246.04009031)
n = 2, e = -15.22015903 ( -30.44031806)
n = 3, e = -3.33555374 ( -6.67110747)
l = 1
n = 2, e = -13.08326889 ( -26.16653777)
n = 3, e = -2.73597134 ( -5.47194268)
cnv = 0.250158, mix = 0.249921
integrated charge = 15.011603 out of 18.000000
itr = 10
l = 0
n = 1, e = -120.82412182 ( -241.64824364)
n = 2, e = -13.89698511 ( -27.79397021)
n = 3, e = -2.60454362 ( -5.20908724)
l = 1
n = 2, e = -11.67977073 ( -23.35954145)
n = 3, e = -2.02135100 ( -4.04270200)
cnv = 0.214849, mix = 0.268905
integrated charge = 15.815197 out of 18.000000
itr = 11
l = 0
n = 1, e = -119.30471797 ( -238.60943594)
n = 2, e = -12.98239134 ( -25.96478268)
n = 3, e = -2.08084772 ( -4.16169544)
l = 1
n = 2, e = -10.71420094 ( -21.42840189)
n = 3, e = -1.51539271 ( -3.03078543)
cnv = 0.184707, mix = 0.287550
integrated charge = 16.443438 out of 18.000000
itr = 12
l = 0
n = 1, e = -118.31635094 ( -236.63270189)
n = 2, e = -12.39009921 ( -24.78019842)
n = 3, e = -1.72071785 ( -3.44143570)
l = 1
n = 2, e = -10.09157791 ( -20.18315581)
n = 3, e = -1.16991101 ( -2.33982202)
cnv = 0.154628, mix = 0.308926
integrated charge = 16.924300 out of 18.000000
itr = 13
l = 0
n = 1, e = -117.70393266 ( -235.40786532)
n = 2, e = -12.02688761 ( -24.05377523)
n = 3, e = -1.47989257 ( -2.95978515)
l = 1
n = 2, e = -9.71132401 ( -19.42264802)
n = 3, e = -0.93913013 ( -1.87826027)
cnv = 0.122895, mix = 0.335215
integrated charge = 17.284891 out of 18.000000
itr = 14
l = 0
n = 1, e = -117.34053921 ( -234.68107841)
n = 2, e = -11.81524884 ( -23.63049767)
n = 3, e = -1.32253196 ( -2.64506392)
l = 1
n = 2, e = -9.49070289 ( -18.98140577)
n = 3, e = -0.78766279 ( -1.57532558)
cnv = 0.091191, mix = 0.366364
integrated charge = 17.546881 out of 18.000000
itr = 15
l = 0
n = 1, e = -117.13475066 ( -234.26950133)
n = 2, e = -11.69862495 ( -23.39724990)
n = 3, e = -1.22270754 ( -2.44541508)
l = 1
n = 2, e = -9.36973507 ( -18.73947014)
n = 3, e = -0.69113726 ( -1.38227452)
cnv = 0.063114, mix = 0.399216
integrated charge = 17.727773 out of 18.000000
itr = 16
l = 0
n = 1, e = -117.02689439 ( -234.05378879)
n = 2, e = -11.64048488 ( -23.28096976)
n = 3, e = -1.16339091 ( -2.32678182)
l = 1
n = 2, e = -9.30977501 ( -18.61955003)
n = 3, e = -0.63366897 ( -1.26733793)
cnv = 0.040924, mix = 0.429666
integrated charge = 17.844740 out of 18.000000
itr = 17
l = 0
n = 1, e = -116.97666663 ( -233.95333327)
n = 2, e = -11.61632595 ( -23.23265189)
n = 3, e = -1.13159584 ( -2.26319169)
l = 1
n = 2, e = -9.28502069 ( -18.57004137)
n = 3, e = -0.60269299 ( -1.20538597)
cnv = 0.024670, mix = 0.455092
integrated charge = 17.915397 out of 18.000000
itr = 18
l = 0
n = 1, e = -116.95519949 ( -233.91039899)
n = 2, e = -11.60815896 ( -23.21631792)
n = 3, e = -1.11601780 ( -2.23203560)
l = 1
n = 2, e = -9.27670914 ( -18.55341827)
n = 3, e = -0.58736488 ( -1.17472976)
cnv = 0.013840, mix = 0.473771
integrated charge = 17.955480 out of 18.000000
itr = 19
l = 0
n = 1, e = -116.94595342 ( -233.89190684)
n = 2, e = -11.60576715 ( -23.21153430)
n = 3, e = -1.10874256 ( -2.21748513)
l = 1
n = 2, e = -9.27427973 ( -18.54855947)
n = 3, e = -0.58009619 ( -1.16019237)
cnv = 0.007289, mix = 0.485835
integrated charge = 17.977109 out of 18.000000
itr = 20
l = 0
n = 1, e = -116.94140702 ( -233.88281404)
n = 2, e = -11.60484062 ( -23.20968124)
n = 3, e = -1.10531585 ( -2.21063170)
l = 1
n = 2, e = -9.27332371 ( -18.54664743)
n = 3, e = -0.57664706 ( -1.15329412)
cnv = 0.003722, mix = 0.492665
integrated charge = 17.988387 out of 18.000000
itr = 21
l = 0
n = 1, e = -116.93909908 ( -233.87819817)
n = 2, e = -11.60440218 ( -23.20880436)
n = 3, e = -1.10371485 ( -2.20742970)
l = 1
n = 2, e = -9.27286211 ( -18.54572423)
n = 3, e = -0.57501895 ( -1.15003791)
cnv = 0.001860, mix = 0.496308
integrated charge = 17.994150 out of 18.000000
itr = 22
l = 0
n = 1, e = -116.93786152 ( -233.87572304)
n = 2, e = -11.60411673 ( -23.20823346)
n = 3, e = -1.10294665 ( -2.20589330)
l = 1
n = 2, e = -9.27256007 ( -18.54512013)
n = 3, e = -0.57423453 ( -1.14846906)
cnv = 0.000927, mix = 0.498152
integrated charge = 17.997064 out of 18.000000
itr = 23
l = 0
n = 1, e = -116.93721204 ( -233.87442408)
n = 2, e = -11.60393728 ( -23.20787456)
n = 3, e = -1.10257721 ( -2.20515442)
l = 1
n = 2, e = -9.27237086 ( -18.54474173)
n = 3, e = -0.57385636 ( -1.14771272)
cnv = 0.000467, mix = 0.499067
integrated charge = 17.998529 out of 18.000000
itr = 24
l = 0
n = 1, e = -116.93687937 ( -233.87375875)
n = 2, e = -11.60383076 ( -23.20766152)
n = 3, e = -1.10239950 ( -2.20479900)
l = 1
n = 2, e = -9.27225927 ( -18.54451855)
n = 3, e = -0.57367412 ( -1.14734824)
cnv = 0.000239, mix = 0.499523
integrated charge = 17.999264 out of 18.000000
itr = 25
l = 0
n = 1, e = -116.93671191 ( -233.87342382)
n = 2, e = -11.60377002 ( -23.20754003)
n = 3, e = -1.10231391 ( -2.20462782)
l = 1
n = 2, e = -9.27219611 ( -18.54439222)
n = 3, e = -0.57358621 ( -1.14717242)
cnv = 0.000123, mix = 0.499754
integrated charge = 17.999632 out of 18.000000
itr = 26
l = 0
n = 1, e = -116.93662859 ( -233.87325718)
n = 2, e = -11.60373631 ( -23.20747262)
n = 3, e = -1.10227260 ( -2.20454520)
l = 1
n = 2, e = -9.27216132 ( -18.54432264)
n = 3, e = -0.57354373 ( -1.14708746)
cnv = 0.000063, mix = 0.499873
integrated charge = 17.999816 out of 18.000000
itr = 27
l = 0
n = 1, e = -116.93658745 ( -233.87317490)
n = 2, e = -11.60371796 ( -23.20743591)
n = 3, e = -1.10225262 ( -2.20450524)
l = 1
n = 2, e = -9.27214251 ( -18.54428502)
n = 3, e = -0.57352316 ( -1.14704632)
cnv = 0.000033, mix = 0.499934
integrated charge = 17.999908 out of 18.000000
itr = 28
l = 0
n = 1, e = -116.93656724 ( -233.87313448)
n = 2, e = -11.60370810 ( -23.20741620)
n = 3, e = -1.10224294 ( -2.20448587)
l = 1
n = 2, e = -9.27213248 ( -18.54426496)
n = 3, e = -0.57351318 ( -1.14702636)
cnv = 0.000017, mix = 0.499966
integrated charge = 17.999954 out of 18.000000
itr = 29
l = 0
n = 1, e = -116.93655734 ( -233.87311468)
n = 2, e = -11.60370286 ( -23.20740572)
n = 3, e = -1.10223823 ( -2.20447646)
l = 1
n = 2, e = -9.27212718 ( -18.54425437)
n = 3, e = -0.57350833 ( -1.14701666)
cnv = 0.000009, mix = 0.499982
integrated charge = 17.999977 out of 18.000000
Orbital Summary
nl occ E KE <1/r> <r>
1s 2.00 -116.9366 155.6552 17.6458 0.0856
2s 2.00 -11.6037 25.6407 3.5930 0.4087
2p 6.00 -9.2721 25.0012 3.5259 0.3675
3s 2.00 -1.1022 4.4193 1.0227 1.3584
3p 6.00 -0.5735 3.4406 0.8812 1.5596
Energy Summary
kinetic energy = 542.0811
potential energy = -1068.9087
one-electron energy = -735.2963
two-electron energy = 208.4688
total energy = -526.8275
virial ratio = -1.9719