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# RCS #####################################################################
# $Id: p,v 1.5 1992/10/08 16:36:28 ansgar Exp $
# $Log: p,v $
# Revision 1.5 1992/10/08 16:36:28 ansgar
# basis 'p (15s12p)[10s7p]' added
#
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:27:12 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:17:25 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:54 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR PHOSPHOROUS
# (fully optimized)
#
###############################################################################
# HF limit : E(4S) = -340.71878 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for P(4S) in symmetry I:
# a = 1 b = 2
###############################################################################
#
*
p SV
# p (10s7p) / [4s3p] {5311/511}
# SCF energy is -340.59736844515 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Dec. 91
*
5 s
8002.4795106 .57503489302E-02
1203.6813590 .43007628959E-01
273.44227031 .19363986252
76.655541517 .49651693399
23.516927435 .44983262479
3 s
39.791683439 .95188129789E-01
4.2770343323 -.57649840368
1.6940256888 -.54239583865
1 s
.27567674644 1.0000000000
1 s
.10495590099 1.0000000000
5 p
219.50755823 .92100565257E-02
51.274155030 .65409765745E-01
15.921595892 .24033730279
5.5069913481 .46318321788
1.9537719426 .37392563382
1 p
.47803397932 1.0000000000
1 p
.13657952621 1.0000000000
*
p SVP
*
-> p SV
-> p P
*
p DZ
# p (11s7p) / [6s4p] {521111/4111}
# SCF energy is -340.6881043463 a.u. (virial theorem = 2.000000001)
# H. Horn, Aug. 91
*
5 s
43629.146384 .60290694324E-03
6544.9101761 .46551468038E-02
1489.8784631 .23786703379E-01
422.38300193 .90866640549E-01
138.69747966 .24743794714
2 s
50.865386699 .45854747443
19.826936819 .30750563013
1 s
4.5933029207 1.0000000000
1 s
1.7570187795 1.0000000000
1 s
.34358804778 1.0000000000
1 s
.12451452677 1.0000000000
4 p
215.97067949 .99703587825E-02
50.428986942 .70614266037E-01
15.653604009 .25773443022
5.4085976775 .49153067625
1 p
1.9189363936 1.0000000000
1 p
.45420822084 1.0000000000
1 p
.13190937083 1.0000000000
*
p DZP
*
-> p DZ
-> p P
*
p TZ
# p (12s9p) / [7s5p] {5121111/51111}
# SCF energy is -340.7119214717 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
91049.049525 .25380174651E-03
13649.248864 .19671239007E-02
3105.9432074 .10216063035E-01
878.25982630 .41399162020E-01
284.63392907 .13375414976
1 s
101.20610005 1.0000000000
2 s
38.977841424 .45416113007
16.048494073 .20742198000
1 s
4.7225339088 1.0000000000
1 s
1.7825221852 1.0000000000
1 s
.33962967880 1.0000000000
1 s
.12333859847 1.0000000000
5 p
528.44389328 -.22815190152E-02
124.97149951 -.18183642042E-01
39.795709248 -.83940700526E-01
14.657544973 -.24604713872
5.7578892754 -.43655667531
1 p
2.3123200955 1.0000000000
1 p
.88993780996 1.0000000000
1 p
.30467149910 1.0000000000
1 p
.10078153964 1.0000000000
*
p TZP
*
-> p TZ
-> p P
*
p P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
*
1 d
.45 1.00
*
p (9s7p)[4s3p]
# p (9s7p) / [4s3p] {5211/511}
# SCF energy is -340.34939030770 a.u. (virial theorem = 2.000000002)
# A. Schaefer, Dec. 91
*
5 s
7976.3754800 .52836779371E-02
1199.7551547 .39539899075E-01
272.50867064 .17848754001
76.148331470 .46583841026
23.990722007 .42390135547
2 s
3.4708444076 .62325721134
1.2923582871 .28464737294
1 s
.27739550056 1.0000000000
1 s
.10526505630 1.0000000000
5 p
219.65379288 -.10098108006E-01
51.297620058 -.71786781442E-01
15.935711289 -.26364409155
5.5116123346 -.50827978929
1.9569680369 -.40974835985
1 p
.47947968153 1.0000000000
1 p
.13710944627 1.0000000000
*
p (11s7p)[4s3p]
# p (11s7p) / [4s3p] {6311/511}
# SCF energy is -340.65599976972 a.u. (virial theorem = 1.999999997)
# A. Schaefer, Dec. 91
*
6 s
19214.317046 .77592559900E-03
2885.3460300 .59372913250E-02
656.43908261 .29270325459E-01
185.08910375 .10013365948
59.789952057 .19873437681
20.380308453 .14306725465
3 s
39.579651109 .88686643717E-01
4.2720934536 -.54142546334
1.6839724920 -.50167277785
1 s
.26932030659 1.0000000000
1 s
.99198806830E-01 1.0000000000
5 p
219.46316322 .92127788348E-02
51.264595470 .65424849166E-01
15.919236238 .24035619389
5.5064516924 .46316613290
1.9536368108 .37381612091
1 p
.47791391736 1.0000000000
1 p
.13654488749 1.0000000000
*
p (10s6p)[4s3p]
# p (10s6p) / [4s3p] {5311/411}
# SCF energy is -340.54919934161 a.u. (virial theorem = 2.000000003)
# A. Schaefer, Dec. 91
*
5 s
8004.1953313 .57494292521E-02
1203.9391150 .43001123532E-01
273.50652204 .19360987915
76.673234669 .49653151449
23.521430811 .44994625466
3 s
39.786486262 .95261596167E-01
4.2822269087 -.57527828964
1.6972085056 -.54388799223
1 s
.27625350876 1.0000000000
1 s
.10631313231 1.0000000000
4 p
112.65492830 .31316976605E-01
25.858957756 .19295553048
7.6810455434 .52216746140
2.4268815709 .56476941396
1 p
.54048790610 1.0000000000
1 p
.15178012050 1.0000000000
*
p (10s8p)[4s3p]
# p (10s8p) / [4s3p] {5311/611}
# SCF energy is -340.60764248414 a.u. (virial theorem = 2.000000006)
# A. Schaefer, Dec. 91
*
5 s
8002.8481278 .57502482310E-02
1203.7384838 .43006710219E-01
273.45666068 .19363725001
76.658383893 .49653485668
23.517197046 .44987011978
3 s
39.793914082 .95165998053E-01
4.2761798309 -.57663513010
1.6935834874 -.54209738930
1 s
.27557329144 1.0000000000
1 s
.10469083787 1.0000000000
6 p
411.12180001 .38561984515E-02
97.010778796 .29905136065E-01
30.712805906 .13142904980
11.184746016 .34895281114
4.2889957556 .53215822995
1.6600779974 .34345875731
1 p
.46707418707 1.0000000000
1 p
.13339649891 1.0000000000
*
p (13s10p)[8s6p]
# p (13s10p) / [8s6p] {61111111/511111}
# SCF energy is -340.7152559192 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
6 s
233709.52138 -.15214441165E-03
35016.330124 -.11816750254E-02
7968.4601781 -.61873541889E-02
2254.8372521 -.25765415158E-01
732.18289369 -.90318144220E-01
260.00910023 -.26651289194
1 s
97.802128738 1.0000000000
1 s
38.790246707 1.0000000000
1 s
16.103777577 1.0000000000
1 s
4.8529982329 1.0000000000
1 s
1.8133567853 1.0000000000
1 s
.33698195220 1.0000000000
1 s
.12302256400 1.0000000000
5 p
836.17881979 .10392641808E-02
198.13202102 .86250336976E-02
63.644853517 .42678261848E-01
23.743841161 .14400712774
9.6243304349 .31979624826
1 p
4.0238626676 1.0000000000
1 p
1.6912715410 1.0000000000
1 p
.58744488692 1.0000000000
1 p
.22698744835 1.0000000000
1 p
.83335006147E-01 1.0000000000
*
p (15s12p)[10s7p]
# p (15s12p) / [10s7p] {6111111111/6111111}
# SCF energy is -340.7181726894 a.u. (virial theorem = 2.000000013)
# A. Schaefer, Oct. 92
*
6 s
561557.20687 .30682448224E-04
84013.654074 .23900396739E-03
19095.590882 .12565748534E-02
5405.0469480 .52773074560E-02
1762.2518102 .18883505402E-01
634.58548922 .58799385671E-01
1 s
245.72276086 1.0000000000
1 s
100.62940563 1.0000000000
1 s
43.094276161 1.0000000000
1 s
18.833698282 1.0000000000
1 s
6.8319094658 1.0000000000
1 s
3.0821107780 1.0000000000
1 s
1.3805386253 1.0000000000
1 s
.33830598518 1.0000000000
1 s
.12024711082 1.0000000000
6 p
2227.1309170 .20559880475E-03
526.47809375 .18006490756E-02
170.69306329 .98264624111E-02
64.808434365 .39105329669E-01
27.070833077 .11865177421
12.005902376 .26354934134
1 p
5.4598894501 1.0000000000
1 p
2.5123390482 1.0000000000
1 p
1.1518272435 1.0000000000
1 p
.47006508541 1.0000000000
1 p
.18847598979 1.0000000000
1 p
.73286596499E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 9s7p <---
# SCF energy is -340.6308407339 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 9161.8015692 .46901886614E-02 .12722374608E-02 .34991530947E-03
# 1377.6765067 .35179253233E-01 .97842477427E-02 .26997894443E-02
# 313.07146414 .16098629071 .46483231651E-01 .12846570276E-01
# 87.585183958 .43659239725 .15464779268 .43621750888E-01
# 27.370912140 .46920652269 .24410985758 .71358127107E-01
# 5.4733749544 .60842612815E-01 -.39086186377 -.13557705971
# 2.0553454390 -.18610732142E-01 -.70391032490 -.41278714127
# .35666460982 .56434909987E-02 -.60018186073E-01 .52299393357
# .13556901147 -.25919368156E-02 .18151195621E-01 .63717470907
# eigenvalue -79.9338522 -7.5013941 -.6924261
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 213.51143165 .99011833968E-02 -.23277696799E-02
# 49.842784391 .69895309442E-01 -.17278278452E-01
# 15.466634200 .25389576308 -.61766794366E-01
# 5.3452985884 .47804650846 -.13228500099
# 1.8997265480 .37388339365 -.69737873651E-01
# .43895352705 .35986682191E-01 .49108899404
# .12922841192 -.61960298983E-02 .62905337272
# eigenvalue -5.3925073 -.3879035
# occupation 3 * 2.0000000 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 10s6p <---
# SCF energy is -340.6298526863 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 21942.182430 .15845032926E-02 -.43302216204E-03 .11882739885E-03
# 3294.4771041 .12154114296E-01 -.32936946192E-02 .90403957453E-03
# 749.73965895 .60161915220E-01 -.17053847826E-01 .46923599633E-02
# 211.67881984 .21008401449 -.62128711618E-01 .17194028684E-01
# 68.219496751 .44920347161 -.17254230509 .48710136150E-01
# 23.636798800 .38716099640 -.20821726273 .61543385713E-01
# 5.1982063949 .41078993543E-01 .45386102253 -.16260526036
# 1.9368200242 -.11011270712E-01 .65660822396 -.39377320552
# .34536197619 .32957791677E-02 .47445728454E-01 .57412387028
# .12910302181 -.14825835514E-02 -.13508181604E-01 .59359250463
# eigenvalue -79.9530387 -7.4965751 -.6886075
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 112.83962764 -.27566638959E-01 .67005875556E-02
# 25.905712673 -.16981600250 .41998968900E-01
# 7.6943215692 -.45941641933 .12044779184
# 2.4313973592 -.49788459912 .12875714919
# .54344494553 -.71452711072E-01 -.38133347319
# .15198853943 .12280915242E-01 -.73919736433
# eigenvalue -5.3783989 -.3838361
# occupation 3 * 2.0000000 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 10s7p <---
# SCF energy is -340.6790809255 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 21931.025192 .15854768065E-02 -.43329860650E-03 -.11904341734E-03
# 3292.8059714 .12161517824E-01 -.32955693439E-02 -.90582149004E-03
# 749.36211530 .60195539086E-01 -.17064824361E-01 -.47004093750E-02
# 211.56699742 .21019949335 -.62157232747E-01 -.17228767564E-01
# 68.180470439 .44929992479 -.17264784486 -.48782620687E-01
# 23.623290936 .38700150730 -.20801856071 -.61627964028E-01
# 5.1876209316 .40968957556E-01 .45562319146 .16394764483
# 1.9322238688 -.10971627686E-01 .65539274375 .39317187830
# .34143699348 .32596171008E-02 .46696295285E-01 -.59080366820
# .12712986717 -.14670085858E-02 -.13393570995E-01 -.57768257761
# eigenvalue -79.9571830 -7.5044309 -.6928463
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 213.45107566 -.99065301182E-02 -.23293027693E-02
# 49.827839299 -.69926948480E-01 -.17288149240E-01
# 15.463895954 -.25392753833 -.61781838797E-01
# 5.3443026067 -.47816443582 -.13234057189
# 1.8989990791 -.37376739448 -.69634975709E-01
# .43856087403 -.35896446044E-01 .49199103269
# .12905909682 .61828078739E-02 .62824367301
# eigenvalue -5.3936698 -.3881457
# occupation 3 * 2.0000000 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 10s8p (uncontracted) <---
# SCF energy is -340.6906581098 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 21929.808627 -.15855807240E-02 -.43332804514E-03 .11910940485E-03
# 3292.6232604 -.12162294668E-01 -.32958110214E-02 .90640088586E-03
# 749.32161494 -.60198670382E-01 -.17065746053E-01 .47027679173E-02
# 211.56011137 -.21020110119 -.62158061006E-01 .17239667302E-01
# 68.178496660 -.44930830223 -.17265338114 .48802531045E-01
# 23.622168766 -.38699367991 -.20801851416 .61680533913E-01
# 5.1877227987 -.40954293710E-01 .45561580236 -.16414655000
# 1.9321434732 .10955337424E-01 .65546043755 -.39313611029
# .34044723036 -.32488059186E-02 .46688127525E-01 .59476889263
# .12670946849 .14632511980E-02 -.13446091966E-01 .57377825744
# eigenvalue -79.9583692 -7.5063716 -.6941313
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 370.42644341 .39503152096E-02 .95984602293E-03
# 87.323619337 .30253870795E-01 .71124123106E-02
# 27.598207252 .12940271393 .32672824303E-01
# 10.009207951 .32731701778 .79504292154E-01
# 3.8284573433 .45689825484 .13495231377
# 1.4963292957 .25345179224 .94859401150E-02
# .39279092769 .17071756421E-01 -.53654789146
# .11887066776 -.21139114847E-02 -.57035204966
# eigenvalue -5.3972685 -.3893980
# occupation 3 * 2.0000000 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 11s7p (uncontracted) <---
# SCF energy is -340.6929136687 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s/7p E(4S)=-340.68948398319
# A. Schaefer, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 48591.210153 .58898637567E-03 .15911893277E-03 -.43705723753E-04
# 7288.6555579 .45450968600E-02 .12485846975E-02 -.34267731858E-03
# 1659.0827231 .23316166979E-01 .63403487573E-02 -.17444066852E-02
# 469.66561665 .89934740034E-01 .26050377028E-01 -.71734653598E-02
# 152.79506969 .25565512163 .78124027818E-01 -.21755474437E-01
# 54.699570667 .44376135926 .18570452930 -.52667033094E-01
# 20.642993114 .31163833164 .16981312362 -.51082505448E-01
# 5.0516727369 .28150274556E-01 -.48729021489 .17804119485
# 1.8761880979 -.62401519770E-02 -.63098402919 .38372294605
# .33868751574 .18308884054E-02 -.41408651526E-01 -.60941395793
# .12484876317 -.81341779253E-03 .11387264274E-01 -.56284391548
# eigenvalue -79.9637266 -7.5054301 -.6929395
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 213.42807118 .99083353777E-02 .23298573434E-02
# 49.825068577 .69928911492E-01 .17289531620E-01
# 15.463999012 .25392961872 .61785823224E-01
# 5.3440102778 .47822895014 .13236678493
# 1.8987218202 .37372072504 .69599556163E-01
# .43843955424 .35866250542E-01 -.49227661558
# .12900986786 -.61786376628E-02 -.62798358702
# eigenvalue -5.3940635 -.3882169
# occupation 3 * 2.0000000 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 12s9p (uncontracted) <---
# SCF energy is -340.7128561707 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 12s/9p E(4S) = -340.71214
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 95361.414 .25380502E-03 -.69228656E-04 .18997658E-04
# 14295.771 .19686566E-02 -.53167550E-03 .14627664E-03
# 3253.9281 .10206445E-01 -.28177304E-02 .77282259E-03
# 921.54524 .41291574E-01 -.11345114E-01 .31315765E-02
# 300.53972 .13165131 -.39180362E-01 .10792102E-01
# 108.34683 .30857405 -.99580792E-01 .27985725E-01
# 42.216834 .42122195 -.19811266 .56451546E-01
# 17.282597 .22298784 -.11501971 .35873033E-01
# 4.8590963 .16419157E-01 .51848672 -.19337676
# 1.8182336 -.25476476E-02 .60199232 -.37228498
# .33699684 .74976962E-03 .36890147E-01 .62552906
# .12310373 -.33180917E-03 -.97291359E-02 .55050935
# eigenvalue -79.9676983 -7.5092164 -.6955412
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 505.69962 -.23322239E-02 .55387791E-03
# 119.55135 -.18497958E-01 .44490821E-02
# 38.032919 -.84696203E-01 .20560812E-01
# 13.984286 -.24396802 .61611951E-01
# 5.4720176 -.42229781 .10871566
# 2.1836277 -.36909954 .10598251
# .80514250 -.77968098E-01 -.15160999
# .28905064 .36940977E-02 -.57586447
# .97593205E-01 -.15812489E-02 -.42516931
# eigenvalue -5.3993770 -.3909584
# occupation 3 *2.0000000 3 *1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 13s10p (uncontracted) <---
# SCF energy is -340.7163788543 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 148963.81526 -.14549578925E-03 .39478993242E-04 .10860310961E-04
# 22324.354341 -.11289227799E-02 .30725928635E-03 .84140800206E-04
# 5080.6694528 -.58914510189E-02 .16039890090E-02 .44234919311E-03
# 1438.4728247 -.24208778179E-01 .66949955637E-02 .18315210232E-02
# 468.73460293 -.81358331568E-01 .23111080969E-01 .64151913097E-02
# 168.57759227 -.21493827359 .66746366648E-01 .18372423119E-01
# 65.087222388 -.39148128787 .14672352066 .42047489603E-01
# 26.330435613 -.35423547698 .20493959159 .58684070318E-01
# 10.335204184 -.79731666618E-01 -.32281541979E-01 -.58056710521E-02
# 4.1123878833 .21308846381E-02 -.57918431205 -.23487462719
# 1.6420258517 -.17634471494E-02 -.49967867947 -.32700587408
# .33944413364 .39251963745E-03 -.26182017787E-01 .64034824255
# .12190935536 -.14533927673E-03 .58662785545E-02 .54536642524
# eigenvalue -79.9687443 -7.5105130 -.6959853
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 828.02131555 .10021272325E-02 -.23720868533E-03
# 196.19777253 .83066848277E-02 -.19951254520E-02
# 63.017563980 .41045923076E-01 -.98416148291E-02
# 23.513096880 .13786479259 -.34303415870E-01
# 9.5352507886 .30443566774 -.76404085339E-01
# 3.9908312012 .41750888875 -.11433698515
# 1.6819605903 .27273115591 -.57714461163E-01
# .59219413979 .36203136056E-01 .26960695706
# .22791454989 -.35545421436E-02 .56176984936
# .83495468774E-01 .11897687512E-02 .31810629167
# eigenvalue -5.4004155 -.3913827
# occupation 3 * 2.0000000 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 15s12p (uncontracted) <---
# SCF energy is -340.7182420479 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 517832.32443 .30686288772E-04 -.83394249653E-05 -.22957455311E-05
# 77562.871872 .23854664319E-03 -.64699597807E-04 -.17705035083E-04
# 17651.744091 .12518615432E-02 -.34098459503E-03 -.94132040509E-04
# 4999.3162154 .52530767846E-02 -.14293799447E-02 -.39017775393E-03
# 1630.6843115 .18720055332E-01 -.51706002175E-02 -.14333874300E-02
# 588.52144021 .57602666062E-01 -.16192098022E-01 -.44165036791E-02
# 229.30546852 .14851711705 -.44649878461E-01 -.12526034046E-01
# 94.794563644 .29656761909 -.10027289290 -.27597715634E-01
# 41.043428661 .38004832525 -.17480628684 -.51655218497E-01
# 18.156078032 .21990828478 -.13719824704 -.38249439915E-01
# 6.7100873808 .26322257247E-01 .24231297551 .72163091178E-01
# 3.0174567373 -.31948953652E-02 .58479176463 .28608831045
# 1.3595477194 .14568085422E-02 .32277642838 .22589211307
# .33781152186 -.31665826172E-03 .14119213567E-01 -.66132387817
# .12004975208 .99437748016E-04 -.22918774593E-02 -.53275929860
# eigenvalue -79.9694729 -7.5109065 -.6961767
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2023.2066141 -.21338948234E-03 .50533805701E-04
# 479.43928813 -.18551566278E-02 .44361599864E-03
# 155.42169629 -.10061715059E-01 .23959249826E-02
# 58.920498550 -.39572084532E-01 .95992469116E-02
# 24.587837072 -.11728565169 .28766759194E-01
# 10.902634505 -.24939562657 .63567292682E-01
# 4.9715086275 -.36411928581 .93701853691E-01
# 2.3045038272 -.31780508602 .94187703236E-01
# 1.0636789186 -.10914612531 -.47449242714E-01
# .43614736354 -.67829837160E-02 -.37322388643
# .17782179325 -.41370395222E-03 -.51168594313
# .70462370140E-01 .79796256550E-05 -.21725755125
# eigenvalue -5.4007786 -.3915486
# occupation 3 * 2.0000000 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> P(4S) 17s12p (uncontracted) <---
# SCF energy is -340.7186001241 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 1087618.2529 -.12142449664E-04 -.32952587631E-05 -.90465080634E-06
# 162875.59845 -.94395292614E-04 -.25653483451E-04 -.70539499592E-05
# 37066.293592 -.49622262177E-03 -.13466914581E-03 -.36946300462E-04
# 10498.468557 -.20900040747E-02 -.56950238365E-03 -.15673984408E-03
# 3424.7291337 -.75489230025E-02 -.20598523470E-02 -.56495894900E-03
# 1236.1905007 -.24010423937E-01 -.66552316511E-02 -.18358951181E-02
# 481.97018852 -.67231473697E-01 -.19080469623E-01 -.52457838969E-02
# 199.62885303 -.15978669881 -.48628596333E-01 -.13541954129E-01
# 86.725685949 -.29735906782 -.10288764704 -.28728648137E-01
# 39.105450864 -.36187171850 -.16953739256 -.49318428904E-01
# 17.901124330 -.20608311800 -.13205075714 -.38841570988E-01
# 7.1836284428 -.26918141148E-01 .19919407187 .63765259726E-01
# 3.2795978915 .20693666250E-02 .56857854927 .24726622376
# 1.4824054658 -.13516911940E-02 .37200077799 .28938641534
# .47597383833 .47144632755E-03 .27931201580E-01 -.29565252880
# .21665640186 -.25471130931E-03 -.57629230439E-02 -.64619652869
# .90384668229E-01 .74007705506E-04 .15115623633E-02 -.26936457206
# eigenvalue -79.9696269 -7.5110229 -.6963644
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2022.1059153 .21359172406E-03 -.50579014178E-04
# 479.17821996 .18568771399E-02 -.44405869599E-03
# 155.33646261 .10070690115E-01 -.23979374686E-02
# 58.887261568 .39605153679E-01 -.96080872418E-02
# 24.574101978 .11736067844 -.28783522986E-01
# 10.896691553 .24950540642 -.63603820069E-01
# 4.9684615553 .36421287984 -.93714129722E-01
# 2.3030643087 .31764127123 -.94164796048E-01
# 1.0631272743 .10899358496 .47495685129E-01
# .43678801794 .67692147340E-02 .37185041420
# .17824949862 .42205125462E-03 .51244174335
# .70431189280E-01 -.72327827578E-05 .21798195943
# eigenvalue -5.4008827 -.3916666
# occupation 3 * 2.0000000 3 * 1.0000000
##############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
4S(DZ) basis=p DZ
$ehtao
*
4S(DZ) ehtdata (4d20.14)
# SCF energy is -340.6881043463 a.u.
#
1 s eigenvalue=-.79963764702506D+02 nsaos=6
.37655058422999D+00 .69884913956161D+00 .24599790493340D-01-.62762880564319D-02
.18411737630681D-02-.78237214861911D-03
2 s eigenvalue=-.75050084415152D+01 nsaos=6
-.11038721758810D+00-.32336766324327D+00 .54471897991154D+00 .56614668086166D+00
.33357663585456D-01-.81955694662533D-02
3 s eigenvalue=-.69261551185257D+00 nsaos=6
-.30469523979518D-01-.93842879170687D-01 .20395497301436D+00 .36198609998749D+00
-.61608974240698D+00-.56509279036169D+00
1 p eigenvalue=-.53950260434868D+01 nsaos=4
-.71371405074847D+00-.37716936327816D+00-.37557877900382D-01 .61270678578311D-02
2 p eigenvalue=-.38780604083638D+00 nsaos=4
-.18364852963969D+00-.83031763146665D-01 .48028394219880D+00 .64469038486263D+00
$end
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