# RCS ##################################################################### # $Id: xe,v 1.1 1992/04/28 11:07:07 cd02 Exp $ # $Log: xe,v $ # Revision 1.1 1992/04/28 11:07:07 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR XENON # (fully optimized) # ############################################################################### # * xe (19s13p7d)[11s9p4d] xe dz # xe (19s13p7d) / [11s9p4d] {53311111111/421111111/4111} # SCF energy is -7231.9944443364 a.u. (virial theorem = 2.000000002) # H.Horn, Dec. 1991 * 5 s 2468694.2125 .26661319624E-03 369920.31151 .20702198253E-02 84193.902979 .10825424092E-01 23860.606941 .44737384755E-01 7855.6269330 .14825331984 3 s 4283.3141155 -.16392053305E-01 1248.2526526 -.16458945767 442.17119127 -.58552933337 3 s 2728.3507984 .43622835856 991.09605255 .67756535209 199.01311551 .36324225549 1 s 79.430898315 1.0000000000 1 s 37.022092351 1.0000000000 1 s 16.315910224 1.0000000000 1 s 7.8804885702 1.0000000000 1 s 2.8431427048 1.0000000000 1 s 1.3847500096 1.0000000000 1 s .33768968224 1.0000000000 1 s .13491444311 1.0000000000 4 p 14737.690757 .13858360898E-02 3493.3493122 .11917415646E-01 1131.1151774 .63140843958E-01 429.18220339 .23212510828 2 p 178.95785551 .57832588968 79.076313633 .76561905785 1 p 35.425080263 1.0000000000 1 p 16.986401802 1.0000000000 1 p 8.0947925226 1.0000000000 1 p 3.3107898657 1.0000000000 1 p 1.4349978251 1.0000000000 1 p .39324313685 1.0000000000 1 p .12961481736 1.0000000000 4 d 413.49337351 -.24255714988E-01 123.10478535 -.17004791265 45.716065436 -.55541659502 18.447084422 -.86023954141 1 d 7.7617416458 1.0000000000 1 d 2.9177908512 1.0000000000 1 d 1.0369178887 1.0000000000 * xe (18s15p9d)[14s11p6d] xe tz # xe (18s15p9d) / [14s11p6d] {51111111111111/42111111111/411111} # SCF energy is -7232.1200500756 a.u. (virial theorem = 1.999999996) # H.Horn, Dec. 1991 * 5 s 5974901.2778 -.37024825082E-04 894953.35738 -.28777965823E-03 203649.77259 -.15108859543E-02 57663.925144 -.63391465500E-02 18794.842690 -.22626204113E-01 1 s 6771.5515068 1.0000000000 1 s 2634.0806690 1.0000000000 1 s 1089.9806909 1.0000000000 1 s 475.51355443 1.0000000000 1 s 216.93562267 1.0000000000 1 s 88.275734897 1.0000000000 1 s 40.346118635 1.0000000000 1 s 15.345055665 1.0000000000 1 s 7.8640375697 1.0000000000 1 s 2.8585678457 1.0000000000 1 s 1.3950424773 1.0000000000 1 s .33630978278 1.0000000000 1 s .13475346025 1.0000000000 4 p 26394.672749 -.31266198079E-03 6258.4492802 -.27335826711E-02 2041.4510663 -.14904970672E-01 795.64310990 -.56792855499E-01 2 p 353.89912269 -.17377725840 170.90531290 -.34685122779 1 p 84.779949013 1.0000000000 1 p 42.228463276 1.0000000000 1 p 18.906678774 1.0000000000 1 p 9.1445508147 1.0000000000 1 p 4.0298266879 1.0000000000 1 p 1.8591746426 1.0000000000 1 p .78586196583 1.0000000000 1 p .30942154375 1.0000000000 1 p .10889160182 1.0000000000 4 d 901.34171835 .27942692217E-02 271.45697272 .23890281371E-01 104.12421320 .10762611737 44.693159709 .28806339287 1 d 20.164277551 1.0000000000 1 d 9.3601819678 1.0000000000 1 d 4.1198622325 1.0000000000 1 d 1.7751479910 1.0000000000 1 d .69667671462 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Xe(1S) 16s13p7d (uncontracted) <--- # SCF energy is -7231.9875050748 a.u. (virial theorem = 2.000000000) # derived from s.huzinaga Xe(1S) (43333/4333/43) E=-7226.840971 # by decontraction and reoptimization # gaussian basis sets for molecular calculations, elsevier 1984 # H.Horn, Dec. 1991 ############################################################################### # exponents coefficients # 1s 2s 3s # 1700603.6899 .17376607036E-03 -.56624976088E-04 -.25320726736E-04 # 254880.92458 .13489292895E-02 -.43779823528E-03 -.19587158357E-03 # 58008.870586 .70253073258E-02 -.23078815828E-02 -.10326657351E-02 # 16425.201322 .28821059940E-01 -.95114706753E-02 -.42680030255E-02 # 5354.7430699 .95831543739E-01 -.33440981558E-01 -.15082723319E-01 # 1930.3221083 .24724220014 -.94308857000E-01 -.43265296572E-01 # 750.38694059 .41433510556 -.20974492978 -.99793326904E-01 # 305.94534798 .31624831895 -.22070663269 -.11449043326 # 99.912501258 .45784959966E-01 .36646254070 .26005260939 # 45.455014224 -.12928857735E-01 .68482336666 .70207697854 # 17.400913316 .68591079612E-02 .14944265302 -.20059718986 # 8.6834779746 -.41809191857E-02 -.23350284214E-01 -.98638610270 # 3.0217348491 .18744543664E-02 .78122249101E-02 -.15062038325 # 1.4892514197 -.92694143840E-03 -.37621576694E-02 .25522654117E-01 # .33644338679 .23358420201E-03 .89464466112E-03 -.49224874724E-02 # .13759240059 -.96579554948E-04 -.36361272196E-03 .20068385060E-02 # eigenvalue -1224.3823730 -189.3277123 -40.1621651 # occupation 2.0000000 2.0000000 2.0000000 # 4s 5s # .11548051696E-04 .40543738850E-05 # .89333506605E-04 .31350606452E-04 # .47105198791E-03 .16541868492E-03 # .19476907970E-02 .68345428899E-03 # .68919802586E-02 .24217028854E-02 # .19835792843E-01 .69646273178E-02 # .46127905269E-01 .16255274513E-01 # .53908953097E-01 .18997096885E-01 # -.13064484192 -.46550284937E-01 # -.38744786659 -.14213666504 # .15361205723 .62217304168E-01 # 1.0765275448 .44928819467 # -.40739225901 -.23448793019 # -.96189462635 -.75848829198 # -.54612444470E-01 .73704875076 # .12918977804E-01 .55338443448 # eigenvalue -7.8452712 -.9392528 # occupation 2.0000000 2.0000000 # 2p 3p 4p # 15243.120807 .79416630367E-03 .37040515066E-03 -.16496924173E-03 # 3613.2446558 .68205730887E-02 .32239692680E-02 -.14229242550E-02 # 1170.3905926 .36121208171E-01 .17263715479E-01 -.77298837649E-02 # 444.68236760 .13199410752 .66191566253E-01 -.29531958580E-01 # 186.31009628 .31903590667 .16965056832 -.77976330217E-01 # 83.146713057 .42859837035 .24646329394 -.11176119933 # 38.493052945 .22887271330 -.18236446983E-01 .22324454068E-01 # 17.404571491 .27280009514E-01 -.55380682772 .38903690411 # 8.2238546475 -.43944473352E-04 -.47287260809 .27216433735 # 3.3206031441 -.10903537871E-03 -.62850161426E-01 -.60856504165 # 1.4396357335 -.29334746691E-04 .43758190445E-02 -.57557578928 # .39372451005 -.66482225477E-05 -.12359468726E-02 -.42288552532E-01 # .12981280158 .26139754371E-05 .42263368373E-03 .65064596139E-02 # eigenvalue -177.7715155 -35.2088800 -5.9979050 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 2.0000000 # 5p # .50373681266E-04 # .43685633267E-03 # .23620289672E-02 # .90899593267E-02 # .23890968868E-01 # .34768378346E-01 # -.87623440097E-02 # -.12658211555 # -.90470738307E-01 # .28435763821 # .23661134529 # -.59939609170 # -.56886798150 # eigenvalue -.4524670 # occupation 3 * 2.0000000 # 3d 4d # 404.86794204 -.14662652938E-01 .61988266901E-02 # 120.47590190 -.10150394532 .44535744373E-01 # 44.684545708 -.32808852236 .14303142057 # 17.982404889 -.50002009379 .21239264361 # 7.5088202888 -.26250972528 -.97881857399E-01 # 2.8715574896 -.21419173956E-01 -.62193787031 # 1.0246064160 .24055519144E-03 -.42317800987 # eigenvalue -26.1006925 -2.7637874 # occupation 5 * 2.0000000 5 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Xe(1S) 18s15p9d (uncontracted) <--- # SCF energy is -7232.1218238280 a.u. (virial theorem = 2.000000000) # derived from Xe(1S) 16s13p7d by extrapolation and reoptimization # H.Horn, Dec. 1991 ############################################################################### # exponents coefficients # 1s 2s 3s # 5883255.6092 -.36883054332E-04 -.12006436073E-04 -.53653066780E-05 # 881236.81277 -.28673140439E-03 -.93105862358E-04 -.41688669084E-04 # 200552.13282 -.15041068093E-02 -.49106047083E-03 -.21929933733E-03 # 56799.480055 -.63071610271E-02 -.20567728453E-02 -.92251900450E-03 # 18526.066316 -.22416678737E-01 -.74527306050E-02 -.33327836947E-02 # 6686.0206721 -.68570854163E-01 -.23335716665E-01 -.10546546041E-01 # 2606.5937854 -.17378704822 -.64622911240E-01 -.29309453864E-01 # 1080.9247771 -.33015495494 -.14328386264 -.67376172915E-01 # 472.47021759 -.36947339233 -.23173468091 -.11307368086 # 215.93229465 -.16363576282 -.97013446655E-01 -.55649347044E-01 # 87.922247141 -.12527504710E-01 .49207537659 .37370776685 # 40.227721857 .12869555916E-02 .60270139139 .63736536425 # 15.320045184 -.49755830326E-03 .10246984660 -.42432239247 # 7.8499630579 .34250056311E-03 -.19399605323E-01 -.84336932501 # 2.8572008941 -.14906535560E-03 .61601226598E-02 -.10832985045 # 1.3938207822 .67680656436E-04 -.28919957717E-02 .16337670610E-01 # .33651639132 -.17280900380E-04 .70223440509E-03 -.32570093665E-02 # .13480374719 .68687707581E-05 -.26977354606E-03 .12765052728E-02 # eigenvalue -1224.3949860 -189.3379791 -40.1735338 # occupation 2.0000000 2.0000000 2.0000000 # 4s 5s # -.24479691449E-05 -.86063650764E-06 # -.19002792400E-04 -.66792896844E-05 # -.10010562586E-03 -.35198381243E-04 # -.42038790733E-03 -.14775067775E-03 # -.15228796082E-02 -.53558397861E-03 # -.48096473211E-02 -.16906274963E-02 # -.13448158191E-01 -.47337371612E-02 # -.30928420373E-01 -.10885392752E-01 # -.52925859574E-01 -.18708019301E-01 # -.25929526951E-01 -.91429001250E-02 # .18829398496 .67498169379E-01 # .36282772934 .13373922537 # -.34850077957 -.13910229542 # -.96193273032 -.40891629745 # .58554399638 .34382643043 # .84036176159 .68739167821 # .41933933516E-01 -.77163150108 # -.85389076559E-02 -.53282447080 # eigenvalue -7.8544647 -.9434692 # occupation 2.0000000 2.0000000 # 2p 3p 4p # 27234.238726 -.28960267835E-03 -.13554739186E-03 .59857638517E-04 # 6452.1988371 -.25393753071E-02 -.11903425648E-02 .52955275181E-03 # 2093.7044060 -.14083343717E-01 -.66840182618E-02 .29598160445E-02 # 798.45991455 -.57066479369E-01 -.27672010354E-01 .12397900619E-01 # 337.15368306 -.16976392702 -.86468067167E-01 .38809215923E-01 # 152.24887849 -.34296215046 -.18678770558 .86052363946E-01 # 71.994025903 -.39122186469 -.21915693035 .99190503226E-01 # 34.774184355 -.18165507163 .73810194521E-01 -.55029097580E-01 # 16.693913885 -.19316142522E-01 .54155685615 -.37578234810 # 8.2213895471 -.82436924166E-03 .44448409198 -.27723695745 # 3.6628951959 .43624132398E-03 .71029708698E-01 .50102358966 # 1.6760332377 -.12022306159E-03 -.28800998284E-02 .63256775713 # .65904722429 .84956707308E-04 .17327463467E-02 .10551725898 # .27662655457 -.37637411192E-04 -.72035213374E-03 -.72383197030E-02 # .10130533425 .10258467408E-04 .18659835638E-03 .21824795446E-02 # eigenvalue -177.7805457 -35.2197291 -6.0066576 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 2.0000000 # 5p # .18331335547E-04 # .16294890503E-03 # .90687560085E-03 # .38201367711E-02 # .11914887106E-01 # .26680969719E-01 # .30329782707E-01 # -.17679879382E-01 # -.12648650078 # -.85370761843E-01 # .21470935241 # .31818036934 # -.17977888948 # -.63969484902 # -.36808143137 # eigenvalue -.4564112 # occupation 3 * 2.0000000 # 3d 4d # 897.08916376 .27991507753E-02 -.11968300420E-02 # 270.19880712 .23921692252E-01 -.10171931042E-01 # 103.64682127 .10707003708 -.46915567703E-01 # 44.489485682 .28590391903 -.12510628740 # 20.071355113 .43511011514 -.18610128316 # 9.3174366274 .30954498675 -.25400443483E-01 # 4.1170608069 .64063687171E-01 .40397644336 # 1.7738118414 -.47718327177E-03 .53907463475 # .69617680561 .50084276924E-03 .19983842924 # eigenvalue -26.1165502 -2.7760378 # occupation 5 * 2.0000000 5 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Xe(1S) 24s16p10d <--- # SCF energy is -7232.1344683582 a.u. (virial theorem = 2.000000000) # STO-result : -7232.1302 (Clementi,Roetti) # H.Horn, Dec. 1991 ############################################################################### # exponents coefficients # 1s 2s 3s # 71371786.587 -.16307552341E-05 .53022510218E-06 -.23710060786E-06 # 10685297.033 -.12683106290E-04 .41243201687E-05 -.18445678097E-05 # 2431415.9577 -.66730250687E-04 .21698700298E-04 -.97025087677E-05 # 688709.48750 -.28195416118E-03 .91733182883E-04 -.41032567947E-04 # 224701.70268 -.10274454865E-02 .33453894604E-03 -.14960595187E-03 # 81129.809172 -.33494736030E-02 .10938494806E-02 -.48958167473E-03 # 31647.821783 -.99608635558E-02 .32731974941E-02 -.14655706821E-02 # 13129.523659 -.27174832814E-01 .90695600368E-02 -.40723191845E-02 # 5728.8405751 -.67386897970E-01 .23232751445E-01 -.10473078295E-01 # 2607.0576730 -.14699713199 .54322364191E-01 -.24756461002E-01 # 1229.0291039 -.26305649681 .11135547163 -.51728634873E-01 # 596.50994880 -.33571763417 .18375823337 -.89011994065E-01 # 294.95844182 -.23701685299 .18163323114 -.94090866071E-01 # 142.68598208 -.55893442553E-01 -.82771563119E-01 .50723792776E-01 # 74.329223703 .14009566191E-02 -.51133437702 .41221502633 # 38.373968584 -.18242196912E-02 -.47798517159 .53973265668 # 18.908582729 .11682691601E-02 -.10963329080 -.14516389183 # 10.400751446 -.73723254825E-03 .42218209398E-02 -.80979313301 # 5.5172190272 .40582273524E-03 -.32773193691E-02 -.37186034694 # 2.6460353898 -.19828580629E-03 .14883209333E-02 -.30156694165E-01 # 1.3109063471 .86034746243E-04 -.48743865882E-03 -.51843630936E-03 # .47200661424 -.37318239973E-04 .21276609392E-03 -.23641329993E-03 # .23776864977 .21305553631E-04 -.12480939730E-03 .20965410491E-03 # .10424338248 -.51278124020E-05 .28779186965E-04 -.21936797787E-04 # eigenvalue -1224.3972723 -189.3395400 -40.1750225 # occupation 2.0000000 2.0000000 2.0000000 # 4s 5s # .10811343004E-06 .38010565464E-07 # .84144455865E-06 .29582268657E-06 # .44233451719E-05 .15551929090E-05 # .18721900403E-04 .65818580400E-05 # .68193656448E-04 .23976747633E-04 # .22345591234E-03 .78557994965E-04 # .66806170202E-03 .23490833827E-03 # .18604302335E-02 .65412000902E-03 # .47794403732E-02 .16811349813E-02 # .11350121959E-01 .39930115921E-02 # .23744344703E-01 .83634365593E-02 # .41391091046E-01 .14597936739E-01 # .44080937692E-01 .15610723474E-01 # -.24022926365E-01 -.85835675592E-02 # -.21536220352 -.77653080143E-01 # -.30049005439 -.11054454139 # .85123798269E-01 .31923923572E-01 # .84309780270 .35250126491 # .43576031825 .18314562382 # -.79868043959 -.44827007745 # -.68003399244 -.63653463966 # -.50790209220E-01 .32014903307 # .87641692966E-02 .74778474320 # -.20069200770E-02 .26880777755 # eigenvalue -7.8557452 -.9440966 # occupation 2.0000000 2.0000000 # 2p 3p 4p # 39232.563478 .15331896868E-03 .71722480338E-04 .31850684838E-04 # 9291.6855831 .13551654854E-02 .63438631039E-03 .28054555106E-03 # 3016.7799592 .76617942820E-02 .36192143394E-02 .16103058695E-02 # 1152.5368173 .32358215027E-01 .15510012959E-01 .68915745539E-02 # 488.07009321 .10474764425 .52100351678E-01 .23430871311E-01 # 221.82510828 .24837687331 .13043971446 .59014564398E-01 # 105.77986432 .38445040114 .21791834189 .10122781340 # 52.026543236 .30868908185 .13207750363 .53774263288E-01 # 25.395887575 .88468623321E-01 -.27566483511 -.17525296687 # 12.735141801 .22633897718E-02 -.57426565362 -.42103507447 # 6.4247560518 .14344066166E-02 -.27551181281 -.65443834052E-01 # 3.0779714509 -.77968283658E-03 -.27056530027E-01 .60927846315 # 1.4433549676 .25491638005E-03 -.97414605691E-03 .51395302866 # .55281829039 -.12155182411E-03 .21877233316E-04 .62273066741E-01 # .23511679009 .56402325581E-04 -.13038202358E-04 -.57203604199E-02 # .90590419263E-01 -.15922673814E-04 .93440152835E-05 .16375639042E-02 # eigenvalue -177.7817859 -35.2209931 -6.0077714 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 2.0000000 # 5p # -.97716975796E-05 # -.86175173069E-04 # -.49421391549E-03 # -.21186922983E-02 # -.72040058895E-02 # -.18208738713E-01 # -.31267412543E-01 # -.16390444199E-01 # .57657792592E-01 # .14073766294 # .10401456890E-01 # -.26911848648 # -.25270227722 # .30380041856 # .60774594428 # .28954405732 # eigenvalue -.4569763 # occupation 3 * 2.0000000 # 3d 4d # 1276.4591578 -.13158872477E-02 .55626780057E-03 # 384.92483291 -.11887901609E-01 .50812714908E-02 # 149.06469461 -.58863186984E-01 .25356001852E-01 # 64.852143319 -.18400726930 .81204764974E-01 # 30.046002887 -.35789829342 .15562773333 # 14.334956427 -.40078754377 .15174354798 # 6.9044116195 -.18936207387 -.11244263576 # 3.2350204132 -.23863309513E-01 -.46717254379 # 1.4542143873 -.52026420743E-03 -.45564440392 # .58889947154 .99196518613E-04 -.13415507880 # eigenvalue -26.1180900 -2.7772773 # occupation 5 * 2.0000000 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(tz) basis=xe tz $ehtao * 1S(tz) ehtdata (4d20.14) # SCF energy is -7232.1200500756 a.u. # 1 s eigenvalue=-.12243947633007D+04 nsaos=14 .28122386472601D-01-.67682654387112D-01-.17251774255018D+00-.32927318603383D+00 -.37100166161687D+00-.16541142896103D+00-.12777664593378D-01 .13173667543376D-02 -.51472024614637D-03 .35368749202015D-03-.15397840986072D-03 .70120409545072D-04 -.17894496714727D-04 .71164407553147D-05 2 s eigenvalue=-.18933775931506D+03 nsaos=14 .92505082570991D-02-.23158237598427D-01-.63869657641672D-01-.14283097132638D+00 -.23150918388490D+00-.99735009359803D-01 .48961899343098D+00 .60528845869419D+00 .10342410776475D+00-.19637176757462D-01 .62375399891115D-02-.29299369774888D-02 .71098906137667D-03-.27347022499259D-03 3 s eigenvalue=-.40173248020581D+02 nsaos=14 -.41408207355235D-02 .10460174648065D-01 .28969141521224D-01 .67126703187387D-01 .11291969692675D+00 .57066079563423D-01-.37115457798153D+00-.63953431938125D+00 .42037915893585D+00 .84593692283082D+00 .10899480673769D+00-.16521690114352D-01 .32900064032660D-02-.12902842805060D-02 4 s eigenvalue=-.78541316331421D+01 nsaos=14 -.18897146146358D-02 .47734996106320D-02 .13286718991778D-01 .30818953331119D-01 .52834740511413D-01 .26619579510554D-01-.18696195380640D+00-.36378954232273D+00 .34501904407131D+00 .96399305554333D+00-.58313702910816D+00-.84187166460852D+00 -.42082081342238D-01 .85978567967889D-02 5 s eigenvalue=-.94318504230796D+00 nsaos=14 .66438030716080D-03-.16781504123907D-02-.46763454211141D-02-.10847066070882D-01 -.18673699598106D-01-.93890139831589D-02 .67016639080324D-01 .13406430333101D+00 -.13768138828385D+00-.40972413626604D+00 .34252508306566D+00 .68800350071570D+00 -.77173816071920D+00-.53241312492097D+00 1 p eigenvalue=-.17778032494064D+03 nsaos=11 .68260302331002D-01 .42370518519406D+00-.37876107359532D+00-.24671594176223D+00 -.45112686284316D-01 .36746352552629D-02-.18216132147870D-02 .10437871356256D-02 -.41991891241074D-03 .16470299136384D-03-.45431096270743D-04 2 p eigenvalue=-.35219344608833D+02 nsaos=11 .32515456735571D-01 .22086652279071D+00-.22649115523733D+00-.17503169459340D-01 .49122885188307D+00 .51809360004050D+00 .10184672581701D+00-.49286386192141D-02 .29037897344817D-02-.10275036964899D-02 .26935923812985D-03 3 p eigenvalue=-.60062875564678D+01 nsaos=11 .14446277920213D-01 .10018760996441D+00-.10521650039050D+00 .64021757473934D-02 .33141252253045D+00 .35627156072883D+00-.40466147351619D+00-.67918930293847D+00 -.15274759323656D+00 .24526098515538D-02-.15809779001431D-02 4 p eigenvalue=-.45608657930336D+00 nsaos=11 .44327836719755D-02 .30928214853785D-01-.32334598025566D-01 .21064730480168D-02 .11164799130323D+00 .11267521242217D+00-.17026896066796D+00-.34462694814875D+00 .87048261283867D-01 .65511771210373D+00 .42400968586043D+00 1 d eigenvalue=-.26116283306732D+02 nsaos=6 .38093612542243D+00 .43454456993290D+00 .31159449976311D+00 .64887119331500D-01 -.67348677308827D-03 .55611835421844D-03 2 d eigenvalue=-.27756759361901D+01 nsaos=6 .16637846355638D+00 .18661622768354D+00 .26201697632064D-01-.40362901940558D+00 -.53924632892312D+00-.20015757008184D+00 $end