!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Copyright statement: The material in this directory is made freely ! ! available to interested users. It may not be distributed further ! ! for the purpose of direct economic gains without my express written ! ! consent. ! ! ! ! Any use of this material is at the user's own risk, and I take no ! ! responsibility for problems, errors, failures or damages that might ! ! result from applications involving this material. ! ! ! ! KNUT FAEGRI, DEPT. OF CHEMISTRY, UNIVERSITY OF OSLO. ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ************************************************ * Basis set exponents and spinor * * expansion coefficients for the elements * * K -- Kr * ************************************************ K. Basis set. ATOMIC WEIGHT = 39.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -6.015259539703D+02 Bachelor set (19,14) -6.015256451360E+02 0.3 mH s 6.576347353E+06 8.015060645E+05 1.569912346E+05 3.965055193E+04 1.184246645E+04 3.994111347E+03 1.473573348E+03 5.807762922E+02 2.408648215E+02 1.043252489E+02 4.690864803E+01 2.159629211E+01 8.736617442E+00 3.877484010E+00 1.617068262E+00 6.972286507E-01 2.799200333E-01 3.631363408E-02 1.576552985E-02 p 1.727924689E+04 3.174660454E+03 9.087561770E+02 3.217490401E+02 1.292403160E+02 5.643030355E+01 2.612754222E+01 1.252088727E+01 6.135230547E+00 3.039526385E+00 1.439738351E+00 6.691871143E-01 3.040056498E-01 1.290576154E-01 Large component for kappa = -1 1 2 3 4 1 8.7818103E-06 2.5468592E-06 8.3964971E-07 1.6284468E-07 2 4.8339763E-05 1.4022543E-05 4.6212170E-06 8.9477721E-07 3 2.2699983E-04 6.6056187E-05 2.1791656E-05 4.2319316E-06 4 9.4505648E-04 2.7453530E-04 9.0456094E-05 1.7489247E-05 5 3.5041524E-03 1.0247175E-03 3.3834576E-04 6.5812048E-05 6 1.1678806E-02 3.4192800E-03 1.1270469E-03 2.1755522E-04 7 3.5142799E-02 1.0524608E-02 3.4850294E-03 6.7928150E-04 8 9.4200657E-02 2.9076843E-02 9.6315098E-03 1.8563124E-03 9 2.1095122E-01 7.1712319E-02 2.4074237E-02 4.7120814E-03 10 3.4815944E-01 1.4058018E-01 4.7874332E-02 9.2069335E-03 11 3.2586820E-01 1.9388941E-01 6.9414453E-02 1.3842710E-02 12 1.1314083E-01 3.5601923E-02 1.2498094E-02 1.8722204E-03 13 6.8917366E-03 -4.6076830E-01 -2.0915052E-01 -4.0612423E-02 14 5.6468726E-05 -5.7510220E-01 -4.3988859E-01 -9.6964856E-02 15 6.4132064E-05 -1.1175656E-01 3.0974231E-03 1.3591698E-02 16 -8.1253608E-05 3.2126332E-03 7.3184805E-01 1.6821897E-01 17 2.8885607E-06 -2.1457204E-03 4.4919833E-01 2.7277607E-01 18 -2.7145202E-06 2.8853044E-04 9.7209431E-03 -7.4250682E-01 19 1.4777388E-06 -1.4924191E-04 -3.5462733E-03 -3.7826819E-01 Small component for kappa = -1 1 2 3 4 1 -4.2363868E-05 -1.2272705E-05 -4.0462208E-06 -7.8520898E-07 2 -1.5349630E-04 -4.4384423E-05 -1.4620406E-05 -2.8291446E-06 3 -4.2450652E-04 -1.2311073E-04 -4.0604158E-05 -7.8885506E-06 4 -1.0225862E-03 -2.9574858E-04 -9.7394333E-05 -1.8823649E-05 5 -2.2252131E-03 -6.4796487E-04 -2.1386827E-04 -4.1607369E-05 6 -4.4732619E-03 -1.3037960E-03 -4.2953947E-04 -8.2897213E-05 7 -8.3475672E-03 -2.4895302E-03 -8.2403851E-04 -1.6062644E-04 8 -1.4212678E-02 -4.3694549E-03 -1.4467514E-03 -2.7880616E-04 9 -2.0629995E-02 -6.9877365E-03 -2.3450238E-03 -4.5899632E-04 10 -2.2487373E-02 -9.0495390E-03 -3.0808327E-03 -5.9245535E-04 11 -1.4138926E-02 -8.3876064E-03 -3.0021931E-03 -5.9869047E-04 12 -3.3331536E-03 -1.0509027E-03 -3.6940484E-04 -5.5458124E-05 13 -1.2911636E-04 8.6049794E-03 3.9044751E-03 7.5811919E-04 14 -6.8313811E-07 7.1587607E-03 5.4738950E-03 1.2065895E-03 15 -5.2263114E-07 8.9836288E-04 -2.4623802E-05 -1.0914807E-04 16 4.3255754E-07 -1.6924775E-05 -3.8619689E-03 -8.8766785E-04 17 -1.0635042E-08 7.1646100E-06 -1.5019850E-03 -9.1205177E-04 18 3.4647891E-09 -3.4505638E-07 -1.1707334E-05 8.9419068E-04 19 -1.2780483E-09 1.1706561E-07 2.8141318E-06 3.0015992E-04 Large component for kappa = 1 1 2 1 6.6325975E-05 2.0222287E-05 2 3.3721976E-04 1.0272514E-04 3 1.7348986E-03 5.3088159E-04 4 7.6947755E-03 2.3572428E-03 5 2.8107481E-02 8.7229844E-03 6 8.3321182E-02 2.6290875E-02 7 1.9067639E-01 6.2322442E-02 8 3.1809213E-01 1.0698730E-01 9 3.4994784E-01 1.2781913E-01 10 1.9101177E-01 2.2156083E-02 11 3.2291749E-02 -2.5707542E-01 12 4.0173444E-04 -4.5786673E-01 13 4.1172647E-04 -3.5481317E-01 14 -8.6594549E-05 -7.8571970E-02 Small component for kappa = 1 1 2 1 -2.0920658E-05 -6.3883046E-06 2 -1.0620932E-04 -3.2341805E-05 3 -3.7477098E-04 -1.1470827E-04 4 -1.0734465E-03 -3.2882172E-04 5 -2.5566671E-03 -7.9347177E-04 6 -5.0634659E-03 -1.5977322E-03 7 -7.9202974E-03 -2.5889683E-03 8 -9.1642123E-03 -3.0827127E-03 9 -7.0623975E-03 -2.5802035E-03 10 -2.7109892E-03 -3.1418748E-04 11 -3.1265903E-04 2.5169428E-03 12 2.2560477E-09 3.0561404E-03 13 -1.1687190E-06 1.5961993E-03 14 1.6463633E-06 2.3044376E-04 Large component for kappa = -2 1 2 1 1.7447480E-05 5.3276130E-06 2 2.1632619E-04 6.5852241E-05 3 1.4633345E-03 4.4778742E-04 4 7.1353206E-03 2.1850319E-03 5 2.7028925E-02 8.3853260E-03 6 8.1490321E-02 2.5701030E-02 7 1.8837523E-01 6.1531211E-02 8 3.1675891E-01 1.0648232E-01 9 3.5148389E-01 1.2845166E-01 10 1.9424838E-01 2.5166184E-02 11 3.3511626E-02 -2.5302943E-01 12 4.2616152E-04 -4.5676078E-01 13 4.3307568E-04 -3.5865359E-01 14 -9.1865917E-05 -8.1467489E-02 Small component for kappa = -2 1 2 1 -1.6876170E-05 -5.1519540E-06 2 -9.5247312E-05 -2.8980955E-05 3 -3.5263520E-04 -1.0786954E-04 4 -1.0336801E-03 -3.1642286E-04 5 -2.4946509E-03 -7.7367596E-04 6 -4.9833763E-03 -1.5712067E-03 7 -7.8491928E-03 -2.5632097E-03 8 -9.1424592E-03 -3.0726533E-03 9 -7.1035545E-03 -2.5955079E-03 10 -2.7636700E-03 -3.5819958E-04 11 -3.2814826E-04 2.4768947E-03 12 -2.8470396E-06 3.0484705E-03 13 -1.9474708E-06 1.6134016E-03 14 2.6898888E-07 2.3878427E-04 Ca. Basis set. ATOMIC WEIGHT = 40.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -6.797101614534D+02 Bachelor set (19,14) -6.797098655636E+02 0.3 mH s 6.809719360E+06 8.293474374E+05 1.622906629E+05 4.102681989E+04 1.226376231E+04 4.131351619E+03 1.523095603E+03 6.025640474E+02 2.521242257E+02 1.103468698E+02 4.999581501E+01 2.297198198E+01 9.956809854E+00 4.572997578E+00 2.054193100E+00 8.853565023E-01 3.737226819E-01 6.601407455E-02 2.635672486E-02 p 2.159981435E+04 3.884201553E+03 1.096966977E+03 3.851875163E+02 1.539342625E+02 6.699825417E+01 3.097086484E+01 1.484659639E+01 7.287796231E+00 3.623642048E+00 1.733911254E+00 8.173779407E-01 3.781179131E-01 1.576272523E-01 Large component for kappa = -1 1 2 3 4 1 1.0090874E-05 2.9596170E-06 1.0209473E-06 2.4404217E-07 2 5.4624829E-05 1.6037380E-05 5.5307752E-06 1.3220857E-06 3 2.5314077E-04 7.4481786E-05 2.5709257E-05 6.1455906E-06 4 1.0423490E-03 3.0671553E-04 1.0576586E-04 2.5283521E-05 5 3.8455109E-03 1.1368015E-03 3.9273102E-04 9.3883486E-05 6 1.2794946E-02 3.7997620E-03 1.3110431E-03 3.1344953E-04 7 3.8255727E-02 1.1594669E-02 4.0179239E-03 9.6078792E-04 8 1.0060385E-01 3.1647244E-02 1.0980401E-02 2.6272706E-03 9 2.1923611E-01 7.5915465E-02 2.6704720E-02 6.3966845E-03 10 3.5024858E-01 1.4637551E-01 5.2348135E-02 1.2575045E-02 11 3.1622986E-01 1.9237255E-01 7.2474645E-02 1.7494877E-02 12 1.0259514E-01 2.7311204E-02 9.8053563E-03 2.4095787E-03 13 4.6643706E-03 -4.4274050E-01 -2.1180575E-01 -5.2956231E-02 14 9.9715910E-04 -5.6692181E-01 -4.5068987E-01 -1.1954288E-01 15 -3.7727514E-04 -1.3424829E-01 -4.4721532E-02 -8.1772695E-03 16 1.0846176E-04 -1.1473483E-03 7.2114853E-01 2.3741639E-01 17 -6.2248339E-05 -1.6551045E-03 4.9340153E-01 3.2454913E-01 18 1.2105713E-05 1.7213883E-04 1.3618409E-02 -6.6571757E-01 19 -5.5518587E-06 -7.9252541E-05 -4.1828542E-03 -5.0028494E-01 Small component for kappa = -1 1 2 3 4 1 -4.7187248E-05 -1.3820268E-05 -4.7674043E-06 -1.1395495E-06 2 -1.7122939E-04 -5.0109716E-05 -1.7273054E-05 -4.1288306E-06 3 -4.7317452E-04 -1.3867896E-04 -4.7854129E-05 -1.1438525E-05 4 -1.1365948E-03 -3.3286826E-04 -1.1471819E-04 -2.7422006E-05 5 -2.4727962E-03 -7.2751038E-04 -2.5122172E-04 -6.0051503E-05 6 -4.9721435E-03 -1.4693557E-03 -5.0669621E-04 -1.2113550E-04 7 -9.2288302E-03 -2.7840831E-03 -9.6433370E-04 -2.3058306E-04 8 -1.5455717E-02 -4.8405073E-03 -1.6786816E-03 -4.0163430E-04 9 -2.1936314E-02 -7.5653832E-03 -2.6602290E-03 -6.3718416E-04 10 -2.3271486E-02 -9.6894780E-03 -3.4639910E-03 -8.3208166E-04 11 -1.4169855E-02 -8.5919983E-03 -3.2361907E-03 -7.8117401E-04 12 -3.1184187E-03 -8.3347900E-04 -2.9994578E-04 -7.3711104E-05 13 -9.3316654E-05 8.8266350E-03 4.2207889E-03 1.0552351E-03 14 -1.3494345E-05 7.6638936E-03 6.0903852E-03 1.6153979E-03 15 3.4204685E-06 1.2164271E-03 4.0548246E-04 7.4207229E-05 16 -6.4331175E-07 6.8432091E-06 -4.2882704E-03 -1.4117240E-03 17 2.3966988E-07 6.3886101E-06 -1.9062960E-03 -1.2538697E-03 18 -1.9346634E-08 -2.7779951E-07 -2.2113919E-05 1.0809425E-03 19 5.5320348E-09 8.0465328E-08 4.2918219E-06 5.1328862E-04 Large component for kappa = 1 1 2 1 6.5845786E-05 2.1448982E-05 2 3.1853803E-04 1.0368750E-04 3 1.5980837E-03 5.2248855E-04 4 7.0812902E-03 2.3178711E-03 5 2.6095745E-02 8.6520696E-03 6 7.8463796E-02 2.6450075E-02 7 1.8323784E-01 6.4042019E-02 8 3.1307973E-01 1.1282716E-01 9 3.5406858E-01 1.3831104E-01 10 2.0071660E-01 2.9560925E-02 11 3.6253133E-02 -2.6445732E-01 12 4.9750380E-04 -4.7826994E-01 13 4.0734257E-04 -3.4053057E-01 14 -1.0777949E-04 -6.0363902E-02 Small component for kappa = 1 1 2 1 -2.0314282E-05 -6.6281924E-06 2 -1.0404728E-04 -3.3855309E-05 3 -3.7040680E-04 -1.2113904E-04 4 -1.0710357E-03 -3.5054974E-04 5 -2.5811126E-03 -8.5580299E-04 6 -5.1873851E-03 -1.7486874E-03 7 -8.2809103E-03 -2.8944683E-03 8 -9.8184122E-03 -3.5388850E-03 9 -7.7864617E-03 -3.0424982E-03 10 -3.1098596E-03 -4.5784481E-04 11 -3.8521246E-04 2.8414707E-03 12 -2.7740829E-07 3.5281721E-03 13 -1.1523495E-06 1.7085354E-03 14 2.1384443E-06 1.9572182E-04 Large component for kappa = -2 1 2 1 1.4917822E-05 4.8697329E-06 2 1.8978432E-04 6.1760302E-05 3 1.3088566E-03 4.2815059E-04 4 6.4820202E-03 2.1218501E-03 5 2.4937288E-02 8.2688093E-03 6 7.6475872E-02 2.5779043E-02 7 1.8067796E-01 6.3134053E-02 8 3.1148411E-01 1.1223993E-01 9 3.5561677E-01 1.3906356E-01 10 2.0431770E-01 3.3077508E-02 11 3.7709321E-02 -2.5989933E-01 12 5.3608387E-04 -4.7739727E-01 13 4.2950860E-04 -3.4521058E-01 14 -1.1400079E-04 -6.2838361E-02 Small component for kappa = -2 1 2 1 -1.5856803E-05 -5.1748683E-06 2 -9.1759105E-05 -2.9844368E-05 3 -3.4533844E-04 -1.1291901E-04 4 -1.0256369E-03 -3.3558776E-04 5 -2.5096118E-03 -8.3182711E-04 6 -5.0936205E-03 -1.7163641E-03 7 -8.1950522E-03 -2.8627046E-03 8 -9.7889830E-03 -3.5264114E-03 9 -7.8331234E-03 -3.0624141E-03 10 -3.1740943E-03 -5.1404140E-04 11 -4.0524115E-04 2.7919340E-03 12 -3.9587694E-06 3.5213648E-03 13 -2.1536589E-06 1.7319209E-03 14 3.6888997E-07 2.0355119E-04 Sc. Basis set. ATOMIC WEIGHT = 45.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -7.633787393210D+02 Family set (19,14,9:9) -7.633778818069E+02 0.9 mH s 3.329312154E+06 4.068005111E+05 8.047445664E+04 2.058288544E+04 6.216578768E+03 2.112278700E+03 7.839042765E+02 3.113738542E+02 1.304057095E+02 5.680293273E+01 2.500714976E+01 1.056211767E+01 4.709714935E+00 2.001338007E+00 8.391415237E-01 3.346787284E-01 1.158220435E-01 5.045872792E-02 2.277731173E-02 p- 2.625091413E+04 4.634098637E+03 1.292458915E+03 4.502924312E+02 1.790561161E+02 7.767889104E+01 3.583906661E+01 1.717417204E+01 8.437729217E+00 4.203578149E+00 2.021007372E+00 9.568334613E-01 4.429929242E-01 1.842957432E-01 d- 1.304057095E+02 5.680293273E+01 2.500714976E+01 1.056211767E+01 4.709714935E+00 2.001338007E+00 8.391415237E-01 3.346787284E-01 1.158220435E-01 Large component for kappa = -1 1 2 3 4 1 2.2805314E-05 6.7597763E-06 2.3821238E-06 5.6668085E-07 2 1.3137690E-04 3.9038320E-05 1.3764878E-05 3.2727954E-06 3 6.3185589E-04 1.8781042E-04 6.6187848E-05 1.5752718E-05 4 2.6379777E-03 7.8734509E-04 2.7782240E-04 6.6028724E-05 5 9.7131691E-03 2.9079877E-03 1.0253366E-03 2.4418037E-04 6 3.1658325E-02 9.6487665E-03 3.4134514E-03 8.1102547E-04 7 8.9974087E-02 2.8327698E-02 1.0039393E-02 2.3941493E-03 8 2.1065485E-01 7.2613418E-02 2.6050283E-02 6.1940630E-03 9 3.5886010E-01 1.4843732E-01 5.4223415E-02 1.3003584E-02 10 3.3745118E-01 2.0452476E-01 7.8604125E-02 1.8766449E-02 11 1.0502011E-01 2.2159198E-02 8.3286772E-03 2.3490353E-03 12 2.4128100E-03 -5.0003233E-01 -2.5491277E-01 -6.4629249E-02 13 1.6065439E-03 -5.5102278E-01 -4.7920559E-01 -1.2566395E-01 14 -7.7449788E-04 -9.0149443E-02 1.1763247E-01 3.5145321E-02 15 3.4155447E-04 8.9605050E-05 8.2453561E-01 3.0506425E-01 16 -1.9340543E-04 -1.1381145E-03 3.1021144E-01 2.7688830E-01 17 1.0444784E-04 2.5684221E-04 -1.6792390E-02 -3.1457983E-01 18 -6.2995860E-05 -1.3245679E-04 1.1436503E-02 -6.6188893E-01 19 1.9783894E-05 3.8316458E-05 -3.5558034E-03 -2.4282910E-01 Small component for kappa = -1 1 2 3 4 1 -9.2635346E-05 -2.7391907E-05 -9.6493761E-06 -2.2958051E-06 2 -3.2927682E-04 -9.7488374E-05 -3.4363833E-05 -8.1688246E-06 3 -8.9777840E-04 -2.6553157E-04 -9.3522114E-05 -2.2259433E-05 4 -2.1282007E-03 -6.3191686E-04 -2.2286495E-04 -5.2959129E-05 5 -4.5619709E-03 -1.3583577E-03 -4.7865160E-04 -1.1398744E-04 6 -8.9330658E-03 -2.7084616E-03 -9.5766508E-04 -2.2751380E-04 7 -1.5719753E-02 -4.9246990E-03 -1.7443795E-03 -4.1597457E-04 8 -2.3399084E-02 -8.0293790E-03 -2.8792551E-03 -6.8456060E-04 9 -2.5916143E-02 -1.0675340E-02 -3.8980321E-03 -9.3476577E-04 10 -1.6121265E-02 -9.7356168E-03 -3.7406222E-03 -8.9303131E-04 11 -3.3318219E-03 -7.0816975E-04 -2.6706925E-04 -7.5182092E-05 12 -4.9716615E-05 1.0267843E-02 5.2319258E-03 1.3264039E-03 13 -2.2089747E-05 7.5600579E-03 6.5720706E-03 1.7233767E-03 14 6.9396043E-06 8.0627709E-04 -1.0512069E-03 -3.1403147E-04 15 -1.9789388E-06 -4.8500675E-07 -4.7734715E-03 -1.7660221E-03 16 7.0639544E-07 4.1436147E-06 -1.1342043E-03 -1.0123155E-03 17 -2.2357584E-07 -5.4223933E-07 3.6117551E-05 6.7657867E-04 18 8.8549071E-08 1.8166107E-07 -1.6235532E-05 9.3961659E-04 19 -1.8515460E-08 -3.4345283E-08 3.3914255E-06 2.3160542E-04 Large component for kappa = 1 1 2 1 6.6865492E-05 2.2463750E-05 2 3.1018529E-04 1.0414882E-04 3 1.5178722E-03 5.1183868E-04 4 6.7054077E-03 2.2639160E-03 5 2.4864468E-02 8.5025356E-03 6 7.5557202E-02 2.6272404E-02 7 1.7902013E-01 6.4584913E-02 8 3.1075028E-01 1.1581612E-01 9 3.5664314E-01 1.4367449E-01 10 2.0551008E-01 3.1903913E-02 11 3.8153250E-02 -2.6917139E-01 12 7.0259894E-04 -4.8120348E-01 13 4.6676518E-04 -3.3544418E-01 14 -8.3475415E-05 -5.8815833E-02 Small component for kappa = 1 1 2 1 -2.0182559E-05 -6.7922051E-06 2 -1.0399693E-04 -3.4904842E-05 3 -3.7293044E-04 -1.2579882E-04 4 -1.0864873E-03 -3.6679793E-04 5 -2.6426661E-03 -9.0371341E-04 6 -5.3700916E-03 -1.8672902E-03 7 -8.6967311E-03 -3.1378310E-03 8 -1.0477791E-02 -3.9057302E-03 9 -8.4375765E-03 -3.4001524E-03 10 -3.4286205E-03 -5.3212169E-04 11 -4.3735383E-04 3.1224190E-03 12 -1.4224727E-06 3.8407673E-03 13 -1.4326252E-06 1.8217055E-03 14 2.4995256E-06 2.0623385E-04 Large component for kappa = -2 1 2 1 1.3234223E-05 4.4561911E-06 2 1.7199278E-04 5.7733619E-05 3 1.2068796E-03 4.0721123E-04 4 6.0579065E-03 2.0454254E-03 5 2.3609305E-02 8.0741751E-03 6 7.3387423E-02 2.5516654E-02 7 1.7618365E-01 6.3546497E-02 8 3.0891477E-01 1.1511596E-01 9 3.5827203E-01 1.4450610E-01 10 2.0949084E-01 3.5894550E-02 11 3.9806571E-02 -2.6407110E-01 12 7.5505447E-04 -4.8038308E-01 13 4.9211778E-04 -3.4065162E-01 14 -8.9410757E-05 -6.1460987E-02 Small component for kappa = -2 1 2 1 -1.5234954E-05 -5.1283290E-06 2 -9.0152378E-05 -3.0242997E-05 3 -3.4441693E-04 -1.1615278E-04 4 -1.0345081E-03 -3.4911845E-04 5 -2.5601679E-03 -8.7516450E-04 6 -5.2607824E-03 -1.8283843E-03 7 -8.5947117E-03 -3.0988588E-03 8 -1.0440892E-02 -3.8895539E-03 9 -8.4914547E-03 -3.4240386E-03 10 -3.5053626E-03 -6.0084677E-04 11 -4.6185905E-04 3.0625661E-03 12 -6.0323134E-06 3.8337698E-03 13 -2.6707884E-06 1.8498698E-03 14 3.1263407E-07 2.1527440E-04 Large component for kappa = 2 1 1 6.0435635E-04 2 1.7896738E-03 3 1.1041035E-02 4 3.5607000E-02 5 1.0636414E-01 6 2.4221460E-01 7 3.5428141E-01 8 3.8591416E-01 9 2.2170869E-01 Small component for kappa = 2 1 1 -6.4584093E-05 2 -1.2921607E-04 3 -5.3033789E-04 4 -1.1152430E-03 5 -2.2264440E-03 6 -3.3067752E-03 7 -3.1324613E-03 8 -2.1550576E-03 9 -7.2832975E-04 Large component for kappa = -3 1 1 5.7989482E-04 2 1.7600545E-03 3 1.0919063E-02 4 3.5395934E-02 5 1.0589878E-01 6 2.4145897E-01 7 3.5392359E-01 8 3.8652069E-01 9 2.2282229E-01 Small component for kappa = -3 1 1 -6.3483022E-05 2 -1.2768863E-04 3 -5.2631524E-04 4 -1.1097829E-03 5 -2.2180057E-03 6 -3.2972532E-03 7 -3.1296778E-03 8 -2.1585882E-03 9 -7.3204920E-04 Ti. Basis sets. ATOMIC WEIGHT = 48.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -8.528198251855D+02 Family set (19,14,9:9) -8.528188190043E+02 1.0 mH s 3.609740428E+06 4.385486036E+05 8.621106186E+04 2.192154863E+04 6.587110360E+03 2.228362747E+03 8.238775898E+02 3.261171613E+02 1.360509691E+02 5.885494014E+01 2.519211306E+01 1.103847228E+01 4.964935597E+00 2.148185300E+00 9.027139683E-01 3.600246806E-01 1.273881743E-01 5.468480297E-02 2.449698604E-02 p- 3.152813838E+04 5.472322184E+03 1.507570728E+03 5.211510418E+02 2.061892581E+02 8.915132551E+01 4.104655557E+01 1.965691603E+01 9.661737416E+00 4.819171805E+00 2.324128582E+00 1.102767098E+00 5.103011617E-01 2.123485912E-01 d- 1.360509691E+02 5.885494014E+01 2.519211306E+01 1.103847228E+01 4.964935597E+00 2.148185300E+00 9.027139683E-01 3.600246806E-01 1.273881743E-01 Large component for kappa = -1 1 2 3 4 1 2.4691712E-05 7.3892726E-06 2.6455486E-06 6.1971725E-07 2 1.4009475E-04 4.2024465E-05 1.5050845E-05 3.5234395E-06 3 6.6863080E-04 2.0076254E-04 7.1900375E-05 1.6852038E-05 4 2.7862678E-03 8.3959525E-04 3.0086568E-04 7.0397333E-05 5 1.0263499E-02 3.1061747E-03 1.1133331E-03 2.6113546E-04 6 3.3476086E-02 1.0308204E-02 3.7030501E-03 8.6611193E-04 7 9.4958032E-02 3.0311511E-02 1.0928308E-02 2.5673478E-03 8 2.2074953E-01 7.7337580E-02 2.8190806E-02 6.5980922E-03 9 3.6817434E-01 1.5703450E-01 5.8557090E-02 1.3844317E-02 10 3.2915281E-01 2.0629835E-01 8.0817079E-02 1.8982812E-02 11 8.9121690E-02 -1.0039157E-02 -4.5997062E-03 -6.4634932E-04 12 -1.2742262E-03 -5.3784604E-01 -2.9174127E-01 -7.3510557E-02 13 2.5783291E-03 -5.1326351E-01 -4.7239974E-01 -1.2193493E-01 14 -1.2697737E-03 -7.1286578E-02 1.9486884E-01 5.6180892E-02 15 5.8235255E-04 -2.1363234E-03 8.1943692E-01 3.1071971E-01 16 -3.0802852E-04 -3.0755552E-05 2.6899624E-01 2.4877305E-01 17 1.6653715E-04 -2.9541679E-04 -1.5785395E-02 -3.3068096E-01 18 -9.7111245E-05 1.9073791E-04 9.8229329E-03 -6.4982705E-01 19 3.0456574E-05 -6.2722342E-05 -3.0068595E-03 -2.3746421E-01 Small component for kappa = -1 1 2 3 4 1 -9.8674751E-05 -2.9457725E-05 -1.0543535E-05 -2.4702668E-06 2 -3.5297326E-04 -1.0546285E-04 -3.7755360E-05 -8.8363915E-06 3 -9.6673159E-04 -2.8873130E-04 -1.0334296E-04 -2.4223460E-05 4 -2.2999390E-03 -6.8911125E-04 -2.4678942E-04 -5.7733606E-05 5 -4.9413092E-03 -1.4865714E-03 -5.3247255E-04 -1.2489190E-04 6 -9.6840395E-03 -2.9649179E-03 -1.0644402E-03 -2.4893155E-04 7 -1.6997222E-02 -5.3961735E-03 -1.9443441E-03 -4.5675802E-04 8 -2.5093583E-02 -8.7477494E-03 -3.1870517E-03 -7.4587031E-04 9 -2.7166101E-02 -1.1534184E-02 -4.2990439E-03 -1.0163499E-03 10 -1.6013093E-02 -9.9973416E-03 -3.9153308E-03 -9.1962706E-04 11 -2.8391168E-03 3.0898401E-04 1.4094324E-04 1.9297803E-05 12 2.6903626E-05 1.1291625E-02 6.1215952E-03 1.5423795E-03 13 -3.6426793E-05 7.2306855E-03 6.6521098E-03 1.7169905E-03 14 1.1794076E-05 6.6061327E-04 -1.8044410E-03 -5.2016473E-04 15 -3.5022259E-06 1.2847140E-05 -4.9204249E-03 -1.8656590E-03 16 1.1677346E-06 1.0736128E-07 -1.0200765E-03 -9.4333730E-04 17 -3.7425092E-07 6.7160448E-07 3.5603629E-05 7.4587395E-04 18 1.4228283E-07 -2.8498238E-07 -1.4515201E-05 9.6034821E-04 19 -2.9609030E-08 6.3084868E-08 2.9734782E-06 2.3488276E-04 Large component for kappa = 1 1 2 1 6.8296925E-05 2.3472442E-05 2 3.0509617E-04 1.0481334E-04 3 1.4552480E-03 5.0201639E-04 4 6.3987913E-03 2.2104210E-03 5 2.3844644E-02 8.3413362E-03 6 7.3129013E-02 2.6016174E-02 7 1.7548073E-01 6.4804206E-02 8 3.0881605E-01 1.1802080E-01 9 3.5881229E-01 1.4781146E-01 10 2.0947985E-01 3.3667085E-02 11 3.9761142E-02 -2.7244973E-01 12 9.0367063E-04 -4.8227883E-01 13 5.2944605E-04 -3.3260804E-01 14 -6.4260275E-05 -5.8453942E-02 Small component for kappa = 1 1 2 1 -2.0161520E-05 -6.9416086E-06 2 -1.0432163E-04 -3.5825941E-05 3 -3.7656289E-04 -1.2995478E-04 4 -1.1044634E-03 -3.8150079E-04 5 -2.7087792E-03 -9.4763318E-04 6 -5.5586131E-03 -1.9775462E-03 7 -9.1161577E-03 -3.3669238E-03 8 -1.1135655E-02 -4.2565559E-03 9 -9.0818998E-03 -3.7425499E-03 10 -3.7410085E-03 -6.0111901E-04 11 -4.8834759E-04 3.3892186E-03 12 -2.6596944E-06 4.1325423E-03 13 -1.7516582E-06 1.9386998E-03 14 2.9197487E-06 2.2004020E-04 Large component for kappa = -2 1 2 1 1.1867749E-05 4.0882577E-06 2 1.5715218E-04 5.3973161E-05 3 1.1212986E-03 3.8705168E-04 4 5.7005261E-03 1.9692325E-03 5 2.2487006E-02 7.8668747E-03 6 7.0767071E-02 2.5172971E-02 7 1.7235244E-01 6.3628678E-02 8 3.0672889E-01 1.1719702E-01 9 3.6052935E-01 1.4871602E-01 10 2.1386127E-01 3.8142293E-02 11 4.1620026E-02 -2.6677734E-01 12 9.7092288E-04 -4.8146588E-01 13 5.5857252E-04 -3.3835055E-01 14 -6.9971587E-05 -6.1343801E-02 Small component for kappa = -2 1 2 1 -1.4690529E-05 -5.0589538E-06 2 -8.8796893E-05 -3.0475331E-05 3 -3.4428278E-04 -1.1877422E-04 4 -1.0452543E-03 -3.6086930E-04 5 -2.6141332E-03 -9.1406374E-04 6 -5.4320623E-03 -1.9313287E-03 7 -8.9960962E-03 -3.3197915E-03 8 -1.1090319E-02 -4.2359569E-03 9 -9.1437953E-03 -3.7706100E-03 10 -3.8317291E-03 -6.8368231E-04 11 -5.1787341E-04 3.3178263E-03 12 -8.3272552E-06 4.1250388E-03 13 -3.2535518E-06 1.9720337E-03 14 2.6238190E-07 2.3063898E-04 Large component for kappa = 2 1 1 7.2054826E-04 2 2.6719363E-03 3 1.4044726E-02 4 4.3645741E-02 5 1.2601034E-01 6 2.6649486E-01 7 3.6992602E-01 8 3.5855763E-01 9 1.7690010E-01 Small component for kappa = 2 1 1 -7.8384963E-05 2 -1.9637282E-04 3 -6.7696730E-04 4 -1.3975085E-03 5 -2.7080330E-03 6 -3.7693263E-03 7 -3.3923484E-03 8 -2.0767071E-03 9 -6.0943330E-04 Large component for kappa = -3 1 1 6.8800253E-04 2 2.6267375E-03 3 1.3878214E-02 4 4.3366377E-02 5 1.2539726E-01 6 2.6561990E-01 7 3.6962401E-01 8 3.5940500E-01 9 1.7820168E-01 Small component for kappa = -3 1 1 -7.6865506E-05 2 -1.9397532E-04 3 -6.7135957E-04 4 -1.3899820E-03 5 -2.6965790E-03 6 -3.7579007E-03 7 -3.3900629E-03 8 -2.0817777E-03 9 -6.1399183E-04 V. Basis sets. ATOMIC WEIGHT = 51.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -9.481886587231D+02 Family set (19,14,9:9) -9.481874939726E+02 1.2 mH s 4.079197655E+06 4.938296848E+05 9.660874033E+04 2.445338974E+04 7.319329404E+03 2.468009056E+03 9.099666358E+02 3.593166452E+02 1.495517664E+02 6.454692696E+01 2.754394287E+01 1.209118502E+01 5.443774047E+00 2.373627319E+00 1.000474691E+00 3.999478333E-01 1.426096799E-01 6.059193166E-02 2.670876427E-02 p- 3.752244757E+04 6.411625975E+03 1.744891197E+03 5.984498068E+02 2.355528203E+02 1.014951102E+02 4.662505013E+01 2.230831963E+01 1.096579300E+01 5.473247800E+00 2.644881240E+00 1.256345446E+00 5.807732543E-01 2.418078315E-01 d- 1.495517664E+02 6.454692696E+01 2.754394287E+01 1.209118502E+01 5.443774047E+00 2.373627319E+00 1.000474691E+00 3.999478333E-01 1.426096799E-01 Large component for kappa = -1 1 2 3 4 1 2.5604999E-05 7.7288621E-06 2.8013857E-06 6.4417034E-07 2 1.4212177E-04 4.3008378E-05 1.5592514E-05 3.5833860E-06 3 6.6937641E-04 2.0279004E-04 7.3535274E-05 1.6918316E-05 4 2.7725669E-03 8.4306514E-04 3.0580353E-04 7.0244231E-05 5 1.0193480E-02 3.1129819E-03 1.1298899E-03 2.6014070E-04 6 3.3256285E-02 1.0333334E-02 3.7571875E-03 8.6273397E-04 7 9.4493160E-02 3.0430473E-02 1.1112693E-02 2.5625617E-03 8 2.2030579E-01 7.7867560E-02 2.8731050E-02 6.6024551E-03 9 3.6868906E-01 1.5863944E-01 5.9980427E-02 1.3919653E-02 10 3.3015370E-01 2.0859952E-01 8.2767314E-02 1.9097700E-02 11 8.8826465E-02 -1.3756619E-02 -6.0429915E-03 -9.8124393E-04 12 -1.6054189E-03 -5.4867907E-01 -3.0703667E-01 -7.6054133E-02 13 2.6631000E-03 -5.0474823E-01 -4.7298434E-01 -1.2007414E-01 14 -1.3328501E-03 -6.6389595E-02 2.2286950E-01 6.3630271E-02 15 6.1231156E-04 -3.0694705E-03 8.1312893E-01 3.0523633E-01 16 -3.2057845E-04 3.9133293E-04 2.5844760E-01 2.3603556E-01 17 1.7099735E-04 -5.0994314E-04 -1.4437321E-02 -3.1469281E-01 18 -9.7198383E-05 3.0658739E-04 8.8463296E-03 -6.4655582E-01 19 3.0171684E-05 -9.7928705E-05 -2.6755863E-03 -2.5163240E-01 Small component for kappa = -1 1 2 3 4 1 -1.0123795E-04 -3.0482407E-05 -1.1045640E-05 -2.5403718E-06 2 -3.6415331E-04 -1.0974036E-04 -3.9766847E-05 -9.1366210E-06 3 -1.0009131E-03 -3.0150477E-04 -1.0926214E-04 -2.5139928E-05 4 -2.3876599E-03 -7.2155359E-04 -2.6154559E-04 -6.0065950E-05 5 -5.1404663E-03 -1.5596670E-03 -5.6568855E-04 -1.3023960E-04 6 -1.0092928E-02 -3.1164058E-03 -1.1323298E-03 -2.5997159E-04 7 -1.7751296E-02 -5.6824803E-03 -2.0737789E-03 -4.7818439E-04 8 -2.6275743E-02 -9.2366547E-03 -3.4060949E-03 -7.8265421E-04 9 -2.8524182E-02 -1.2211991E-02 -4.6149054E-03 -1.0709228E-03 10 -1.6826113E-02 -1.0585972E-02 -4.1989252E-03 -9.6882260E-04 11 -2.9601306E-03 4.4507073E-04 1.9441154E-04 3.1106762E-05 12 3.5485031E-05 1.2055888E-02 6.7423840E-03 1.6700058E-03 13 -3.9413587E-05 7.4461654E-03 6.9742268E-03 1.7704684E-03 14 1.3018234E-05 6.4673727E-04 -2.1693397E-03 -6.1928638E-04 15 -3.8779745E-06 1.9432586E-05 -5.1401657E-03 -1.9294225E-03 16 1.2812141E-06 -1.5772512E-06 -1.0329938E-03 -9.4335927E-04 17 -4.0661705E-07 1.2241099E-06 3.4453591E-05 7.5102205E-04 18 1.4986974E-07 -4.8094831E-07 -1.3759922E-05 1.0057985E-03 19 -3.0599247E-08 1.0246829E-07 2.7626881E-06 2.5989044E-04 Large component for kappa = 1 1 2 1 6.9979708E-05 2.4486238E-05 2 3.0220331E-04 1.0571379E-04 3 1.4045504E-03 4.9330346E-04 4 6.1388901E-03 2.1593105E-03 5 2.2965485E-02 8.1790802E-03 6 7.1015774E-02 2.5723163E-02 7 1.7237293E-01 6.4837639E-02 8 3.0711746E-01 1.1973142E-01 9 3.6072205E-01 1.5120855E-01 10 2.1297070E-01 3.5141675E-02 11 4.1181102E-02 -2.7485700E-01 12 1.0955280E-03 -4.8269448E-01 13 5.8772354E-04 -3.3081687E-01 14 -4.7460485E-05 -5.8547033E-02 Small component for kappa = 1 1 2 1 -2.0208220E-05 -7.0840447E-06 2 -1.0483703E-04 -3.6661169E-05 3 -3.8070837E-04 -1.3377305E-04 4 -1.1235532E-03 -3.9517250E-04 5 -2.7766536E-03 -9.8895309E-04 6 -5.7490479E-03 -2.0824392E-03 7 -9.5360295E-03 -3.5873760E-03 8 -1.1792986E-02 -4.5985462E-03 9 -9.7247720E-03 -4.0780201E-03 10 -4.0520917E-03 -6.6852163E-04 11 -5.3904397E-04 3.6475259E-03 12 -3.9273926E-06 4.4147940E-03 13 -2.0593821E-06 2.0571248E-03 14 3.3954288E-06 2.3521052E-04 Large component for kappa = -2 1 2 1 1.0720357E-05 3.7600010E-06 2 1.4433754E-04 5.0474856E-05 3 1.0467491E-03 3.6786333E-04 4 5.3878684E-03 1.8950279E-03 5 2.1500569E-02 7.6572600E-03 6 6.8452520E-02 2.4789506E-02 7 1.6893769E-01 6.3518233E-02 8 3.0476421E-01 1.1877421E-01 9 3.6253046E-01 1.5218220E-01 10 2.1777440E-01 4.0117832E-02 11 4.3256436E-02 -2.6858037E-01 12 1.1785182E-03 -4.8186251E-01 13 6.2099772E-04 -3.3711685E-01 14 -5.2941150E-05 -6.1724760E-02 Small component for kappa = -2 1 2 1 -1.4185654E-05 -4.9735446E-06 2 -8.7518907E-05 -3.0581128E-05 3 -3.4435075E-04 -1.2094071E-04 4 -1.0564683E-03 -3.7133629E-04 5 -2.6686911E-03 -9.4988311E-04 6 -5.6034875E-03 -2.0281338E-03 7 -9.3958962E-03 -3.5310734E-03 8 -1.1738084E-02 -4.5727781E-03 9 -9.7954534E-03 -4.1105105E-03 10 -4.1583865E-03 -7.6640510E-04 11 -5.7420440E-04 3.5632452E-03 12 -1.0788646E-05 4.4065502E-03 13 -3.8587909E-06 2.0961374E-03 14 2.1153238E-07 2.4764757E-04 Large component for kappa = 2 1 1 7.9222393E-04 2 3.0346216E-03 3 1.5643611E-02 4 4.9202688E-02 5 1.3851587E-01 6 2.8064712E-01 7 3.7371250E-01 8 3.4062256E-01 9 1.5681868E-01 Small component for kappa = 2 1 1 -9.0029020E-05 2 -2.3339557E-04 3 -7.8804691E-04 4 -1.6485971E-03 5 -3.1167537E-03 6 -4.1724606E-03 7 -3.6077831E-03 8 -2.0793110E-03 9 -5.7159758E-04 Large component for kappa = -3 1 1 7.5260000E-04 2 2.9780794E-03 3 1.5437355E-02 4 4.8848522E-02 5 1.3776154E-01 6 2.7964786E-01 7 3.7343764E-01 8 3.4168079E-01 9 1.5835314E-01 Small component for kappa = -3 1 1 -8.8078804E-05 2 -2.3024211E-04 3 -7.8072413E-04 4 -1.6385481E-03 5 -3.1019587E-03 6 -4.1587671E-03 7 -3.6057299E-03 8 -2.0859645E-03 9 -5.7728150E-04 Cr(s1d5). Basis sets. ATOMIC WEIGHT = 52.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.049596037818D+03 Family set (19,14,9:9) -1.049594306272E+03 1.7 mH s 3.887731031E+06 4.694024866E+05 9.164144168E+04 2.315844461E+04 6.922256095E+03 2.331154883E+03 8.582514570E+02 3.381356450E+02 1.402323509E+02 6.005206092E+01 2.425268193E+01 1.081544496E+01 4.810769286E+00 2.075787753E+00 8.572567162E-01 3.260822708E-01 1.095949953E-01 4.634748680E-02 2.105239381E-02 p- 4.325162683E+04 7.298233256E+03 1.965423550E+03 6.694145219E+02 2.622584054E+02 1.126397232E+02 5.163177182E+01 2.467343330E+01 1.212189043E+01 6.046509382E+00 2.917790831E+00 1.380568137E+00 6.316940171E-01 2.618549208E-01 d- 1.402323509E+02 6.005206092E+01 2.425268193E+01 1.081544496E+01 4.810769286E+00 2.075787753E+00 8.572567162E-01 3.260822708E-01 1.095949953E-01 Large component for kappa = -1 1 2 3 4 1 3.0856760E-05 9.3904142E-06 3.4115774E-06 6.6949419E-07 2 1.7065470E-04 5.2062330E-05 1.8910045E-05 3.7082138E-06 3 8.0184909E-04 2.4507012E-04 8.9115046E-05 1.7499856E-05 4 3.3162025E-03 1.0168897E-03 3.6939749E-04 7.2392387E-05 5 1.2163496E-02 3.7531337E-03 1.3669457E-03 2.6867236E-04 6 3.9475906E-02 1.2406147E-02 4.5168518E-03 8.8473264E-04 7 1.1063907E-01 3.6316045E-02 1.3331053E-02 2.6251723E-03 8 2.4995428E-01 9.1110645E-02 3.3719453E-02 6.6090921E-03 9 3.8778037E-01 1.7831618E-01 6.8321940E-02 1.3556071E-02 10 2.9349850E-01 1.9866557E-01 7.9525369E-02 1.5617280E-02 11 5.3847104E-02 -1.3336848E-01 -5.9585612E-02 -1.1464596E-02 12 -3.7990331E-03 -6.4246962E-01 -4.1137048E-01 -8.8218432E-02 13 2.2963772E-03 -3.6721226E-01 -3.6786660E-01 -7.8097336E-02 14 -1.1207027E-03 -1.8557146E-02 4.9469699E-01 1.2162695E-01 15 4.7909525E-04 -5.4079404E-03 7.1940319E-01 2.6010159E-01 16 -2.3213182E-04 1.7432393E-03 1.1956454E-01 1.3426741E-01 17 1.2778088E-04 -1.0990098E-03 -6.8146082E-03 -3.6842134E-01 18 -7.8392084E-05 6.8476351E-04 3.8379430E-03 -6.2183237E-01 19 2.5797533E-05 -2.2468263E-04 -9.9327625E-04 -1.8139087E-01 Small component for kappa = -1 1 2 3 4 1 -1.1774282E-04 -3.5739132E-05 -1.2982721E-05 -2.5483611E-06 2 -4.2371337E-04 -1.2866740E-04 -4.6701950E-05 -9.1552136E-06 3 -1.1647689E-03 -3.5381294E-04 -1.2858468E-04 -2.5253586E-05 4 -2.7774146E-03 -8.4591822E-04 -3.0702443E-04 -6.0154583E-05 5 -5.9670874E-03 -1.8282787E-03 -6.6539770E-04 -1.3078384E-04 6 -1.1652356E-02 -3.6370477E-03 -1.3231084E-03 -2.5912093E-04 7 -2.0202816E-02 -6.5886844E-03 -2.4169277E-03 -4.7592386E-04 8 -2.8944867E-02 -1.0488708E-02 -3.8792820E-03 -7.6027113E-04 9 -2.9074615E-02 -1.3297807E-02 -5.0923234E-03 -1.0103386E-03 10 -1.4437616E-02 -9.7306685E-03 -3.8941395E-03 -7.6471821E-04 11 -1.6846273E-03 4.1382049E-03 1.8464528E-03 3.5514766E-04 12 7.9348896E-05 1.3355040E-02 8.5458921E-03 1.8325570E-03 13 -3.1926242E-05 5.0929920E-03 5.0998633E-03 1.0827024E-03 14 1.0216697E-05 1.6910617E-04 -4.5039368E-03 -1.1072615E-03 15 -2.7978191E-06 3.1641350E-05 -4.2097070E-03 -1.5219253E-03 16 8.3225588E-07 -6.2861808E-06 -4.3150137E-04 -4.8454385E-04 17 -2.6324962E-07 2.2957333E-06 1.4251264E-05 7.7078452E-04 18 1.0372240E-07 -9.2904398E-07 -5.2175460E-06 8.4602661E-04 19 -2.2519762E-08 2.0500476E-07 9.0925015E-07 1.6632690E-04 Large component for kappa = 1 1 2 1 7.3369414E-05 2.5795351E-05 2 3.0875050E-04 1.0853641E-04 3 1.4033629E-03 4.9526161E-04 4 6.0933179E-03 2.1540577E-03 5 2.2832041E-02 8.1722341E-03 6 7.0916322E-02 2.5825880E-02 7 1.7298999E-01 6.5454463E-02 8 3.0921687E-01 1.2146931E-01 9 3.6166907E-01 1.5223286E-01 10 2.1022761E-01 2.9437689E-02 11 3.9591028E-02 -2.8361795E-01 12 1.2228115E-03 -4.7725596E-01 13 6.3970234E-04 -3.2566502E-01 14 2.1600372E-05 -6.2258613E-02 Small component for kappa = 1 1 2 1 -2.0834820E-05 -7.3389034E-06 2 -1.0810984E-04 -3.7994257E-05 3 -3.9422796E-04 -1.3919822E-04 4 -1.1683599E-03 -4.1300072E-04 5 -2.9016630E-03 -1.0386551E-03 6 -6.0380784E-03 -2.1989516E-03 7 -1.0063527E-02 -3.8082417E-03 8 -1.2482704E-02 -4.9047347E-03 9 -1.0249139E-02 -4.3159224E-03 10 -4.2025246E-03 -5.8805852E-04 11 -5.4310303E-04 3.9532500E-03 12 -4.6557964E-06 4.5758388E-03 13 -2.2236968E-06 2.1120291E-03 14 3.5737308E-06 2.6028650E-04 Large component for kappa = -2 1 2 1 1.0130974E-05 3.5692045E-06 2 1.3806377E-04 4.8503687E-05 3 1.0146929E-03 3.5820063E-04 4 5.2747200E-03 1.8638557E-03 5 2.1230956E-02 7.5961022E-03 6 6.8108234E-02 2.4787903E-02 7 1.6922042E-01 6.3972872E-02 8 3.0665487E-01 1.2037209E-01 9 3.6372275E-01 1.5331074E-01 10 2.1547280E-01 3.4992622E-02 11 4.1781359E-02 -2.7674762E-01 12 1.3085217E-03 -4.7646125E-01 13 6.7727503E-04 -3.3245224E-01 14 1.8656333E-05 -6.5958507E-02 Small component for kappa = -2 1 2 1 -1.4116067E-05 -4.9711072E-06 2 -8.8578646E-05 -3.1091594E-05 3 -3.5288957E-04 -1.2448732E-04 4 -1.0917541E-03 -3.8549241E-04 5 -2.7778743E-03 -9.9323390E-04 6 -5.8706948E-03 -2.1353084E-03 7 -9.9021386E-03 -3.7414852E-03 8 -1.2420531E-02 -4.8732623E-03 9 -1.0332926E-02 -4.3537364E-03 10 -4.3247650E-03 -7.0284144E-04 11 -5.8256543E-04 3.8563598E-03 12 -1.2556755E-05 4.5675032E-03 13 -4.3893209E-06 2.1558522E-03 14 -7.8922999E-08 2.7538535E-04 Large component for kappa = 2 1 1 9.9943776E-04 2 4.7410830E-03 3 2.2052152E-02 4 6.5306440E-02 5 1.7275321E-01 6 3.0001796E-01 7 3.6075394E-01 8 3.1813398E-01 9 1.5718302E-01 Small component for kappa = 2 1 1 -1.0997117E-04 2 -3.5195607E-04 3 -1.0430361E-03 4 -2.0700700E-03 5 -3.6545032E-03 6 -4.1714666E-03 7 -3.2237931E-03 8 -1.7535624E-03 9 -5.0225789E-04 Large component for kappa = -3 1 1 9.4678293E-04 2 4.6489986E-03 3 2.1741006E-02 4 6.4747984E-02 5 1.7156217E-01 6 2.9869117E-01 7 3.6047597E-01 8 3.1958870E-01 9 1.5984995E-01 Small component for kappa = -3 1 1 -1.0726099E-04 2 -3.4676920E-04 3 -1.0318784E-03 4 -2.0543319E-03 5 -3.6316927E-03 6 -4.1540477E-03 7 -3.2218543E-03 8 -1.7617320E-03 9 -5.1084895E-04 Mn. Basis set. ATOMIC WEIGHT = 55.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.157321917868D+03 Family set (19,14,9:9) -1.157320376215E+03 1.5 mH s 5.202999231E+06 6.269046865E+05 1.215965126E+05 3.051267563E+04 9.063757491E+03 3.036480132E+03 1.113341324E+03 4.374204870E+02 1.811885823E+02 7.789011493E+01 3.325539528E+01 1.452947711E+01 6.533886838E+00 2.871644180E+00 1.215197983E+00 4.866269218E-01 1.743002684E-01 7.256501398E-02 3.100873767E-02 p- 5.189724321E+04 8.624707804E+03 2.291597295E+03 7.735602691E+02 3.012815717E+02 1.288874806E+02 5.892587702E+01 2.812753405E+01 1.381532341E+01 6.895416659E+00 3.337768408E+00 1.586684502E+00 7.321359758E-01 3.052313883E-01 d- 1.811885823E+02 7.789011493E+01 3.325539528E+01 1.452947711E+01 6.533886838E+00 2.871644180E+00 1.215197983E+00 4.866269218E-01 1.743002684E-01 Large component for kappa = -1 1 2 3 4 1 2.7256128E-05 8.3531537E-06 3.0831244E-06 6.8205109E-07 2 1.4483472E-04 4.4516876E-05 1.6433399E-05 3.6336799E-06 3 6.6293498E-04 2.0403325E-04 7.5356979E-05 1.6678610E-05 4 2.7072356E-03 8.3665703E-04 3.0899022E-04 6.8294470E-05 5 9.9030386E-03 3.0727008E-03 1.1361669E-03 2.5163227E-04 6 3.2313138E-02 1.0202013E-02 3.7763264E-03 8.3442619E-04 7 9.2205241E-02 3.0130442E-02 1.1212325E-02 2.4869690E-03 8 2.1681556E-01 7.7705741E-02 2.9187157E-02 6.4553811E-03 9 3.6770901E-01 1.5980470E-01 6.1637477E-02 1.3756841E-02 10 3.3466820E-01 2.1321438E-01 8.6159524E-02 1.9151671E-02 11 9.1767393E-02 -1.3117779E-02 -5.6227132E-03 -8.8968287E-04 12 -1.4713457E-03 -5.6200407E-01 -3.2837225E-01 -7.8300109E-02 13 2.6080873E-03 -4.9721632E-01 -4.7382164E-01 -1.1604670E-01 14 -1.3368494E-03 -6.0778804E-02 2.5980811E-01 7.2336930E-02 15 6.1432383E-04 -4.2547877E-03 8.0163411E-01 2.9121384E-01 16 -3.1656113E-04 9.1265522E-04 2.4683000E-01 2.1770890E-01 17 1.6424315E-04 -7.6144336E-04 -1.2678345E-02 -2.8447845E-01 18 -8.9732246E-05 4.3024414E-04 7.6718821E-03 -6.4107555E-01 19 2.7430911E-05 -1.3405898E-04 -2.2873713E-03 -2.7753119E-01 Small component for kappa = -1 1 2 3 4 1 -1.0510901E-04 -3.2128390E-05 -1.1855815E-05 -2.6231973E-06 2 -3.8190108E-04 -1.1685592E-04 -4.3111692E-05 -9.5301132E-06 3 -1.0566225E-03 -3.2309566E-04 -1.1924871E-04 -2.6394842E-05 4 -2.5336620E-03 -7.7744326E-04 -2.8687274E-04 -6.3391741E-05 5 -5.4780482E-03 -1.6867472E-03 -6.2316209E-04 -1.3801050E-04 6 -1.0799757E-02 -3.3844562E-03 -1.2516823E-03 -2.7652923E-04 7 -1.9097816E-02 -6.1962942E-03 -2.3039606E-03 -5.1099933E-04 8 -2.8501307E-02 -1.0148356E-02 -3.8090715E-03 -8.4236446E-04 9 -3.1315877E-02 -1.3528469E-02 -5.2147376E-03 -1.1637958E-03 10 -1.8748970E-02 -1.1884232E-02 -4.8004749E-03 -1.0670058E-03 11 -3.3633786E-03 4.6274216E-04 1.9642913E-04 3.0466544E-05 12 3.5695485E-05 1.3536470E-02 7.9034839E-03 1.8844312E-03 13 -4.2325096E-05 8.0370239E-03 7.6544457E-03 1.8746468E-03 14 1.4373581E-05 6.5126910E-04 -2.7815734E-03 -7.7436014E-04 15 -4.2910599E-06 2.9706485E-05 -5.5849482E-03 -2.0287216E-03 16 1.3962247E-06 -4.0515376E-06 -1.0882469E-03 -9.5978381E-04 17 -4.3183393E-07 2.0232251E-06 3.3450892E-05 7.5056653E-04 18 1.5132706E-07 -7.4012135E-07 -1.3059937E-05 1.0913657E-03 19 -2.9912786E-08 1.5168492E-07 2.5451222E-06 3.0885247E-04 Large component for kappa = 1 1 2 1 7.3935037E-05 2.6581031E-05 2 3.0153084E-04 1.0839959E-04 3 1.3308491E-03 4.8026448E-04 4 5.7265950E-03 2.0700387E-03 5 2.1530070E-02 7.8781194E-03 6 6.7511130E-02 2.5124666E-02 7 1.6713761E-01 6.4630493E-02 8 3.0430202E-01 1.2226159E-01 9 3.6409272E-01 1.5664222E-01 10 2.1879339E-01 3.7305497E-02 11 4.3481998E-02 -2.7875474E-01 12 1.4234783E-03 -4.8250339E-01 13 6.9136889E-04 -3.2825175E-01 14 -1.9194581E-05 -5.9278989E-02 Small component for kappa = 1 1 2 1 -2.0484824E-05 -7.3791028E-06 2 -1.0636426E-04 -3.8228826E-05 3 -3.9023065E-04 -1.4090703E-04 4 -1.1643258E-03 -4.2085120E-04 5 -2.9163871E-03 -1.0672252E-03 6 -6.1340803E-03 -2.2828757E-03 7 -1.0376101E-02 -4.0128787E-03 8 -1.3109334E-02 -5.2683942E-03 9 -1.1012140E-02 -4.7399128E-03 10 -4.6696407E-03 -7.9615199E-04 11 -6.3798001E-04 4.1557637E-03 12 -6.1717040E-06 4.9595547E-03 13 -2.6189846E-06 2.2918352E-03 14 4.5285675E-06 2.6763120E-04 Large component for kappa = -2 1 2 1 8.9181976E-06 3.2139716E-06 2 1.2336841E-04 4.4332526E-05 3 9.2280727E-04 3.3321029E-04 4 4.8642941E-03 1.7578910E-03 5 1.9836672E-02 7.2569901E-03 6 6.4518389E-02 2.4000034E-02 7 1.6304336E-01 6.3002503E-02 8 3.0137152E-01 1.2100947E-01 9 3.6609365E-01 1.5774937E-01 10 2.2450868E-01 4.3350719E-02 11 4.6020436E-02 -2.7117140E-01 12 1.5391808E-03 -4.8159702E-01 13 7.3408168E-04 -3.3573956E-01 14 -2.4167820E-05 -6.3128462E-02 Small component for kappa = -2 1 2 1 -1.3273848E-05 -4.7815928E-06 2 -8.5115953E-05 -3.0556650E-05 3 -3.4475401E-04 -1.2438761E-04 4 -1.0794574E-03 -3.8977791E-04 5 -2.7780845E-03 -1.0155871E-03 6 -5.9448486E-03 -2.2098732E-03 7 -1.0189280E-02 -3.9349697E-03 8 -1.3031562E-02 -5.2298951E-03 9 -1.1102888E-02 -4.7822075E-03 10 -4.8122673E-03 -9.2972594E-04 11 -6.8633752E-04 4.0413543E-03 12 -1.5835805E-05 4.9493821E-03 13 -5.1213163E-06 2.3438949E-03 14 1.0763597E-07 2.8456649E-04 Large component for kappa = 2 1 1 9.0008478E-04 2 3.4940782E-03 3 1.7954989E-02 4 5.8132241E-02 5 1.5752014E-01 6 2.9888397E-01 7 3.7326928E-01 8 3.1561127E-01 9 1.3507709E-01 Small component for kappa = 2 1 1 -1.1171597E-04 2 -2.9467689E-04 3 -9.9268313E-04 4 -2.1343619E-03 5 -3.8823228E-03 6 -4.8872126E-03 7 -3.9712024E-03 8 -2.1251119E-03 9 -5.4427297E-04 Large component for kappa = -3 1 1 8.4579063E-04 2 3.4143910E-03 3 1.7663101E-02 4 5.7603776E-02 5 1.5645219E-01 6 2.9761314E-01 7 3.7304360E-01 8 3.1712003E-01 9 1.3716414E-01 Small component for kappa = -3 1 1 -1.0875012E-04 2 -2.8976881E-04 3 -9.8114162E-04 4 -2.1177887E-03 5 -3.8592527E-03 6 -4.8681007E-03 7 -3.9696665E-03 8 -2.1355379E-03 9 -5.5281070E-04 Fe. Basis set. ATOMIC WEIGHT = 56.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.271391985389D+03 Family set (19,14,9:9) -1.271390219774E+03 1.8 mH s 5.829208298E+06 7.014438336E+05 1.355620245E+05 3.388270701E+04 1.002882755E+04 3.349398765E+03 1.224770435E+03 4.800163704E+02 1.983566985E+02 8.509886690E+01 3.634479624E+01 1.583574262E+01 7.113878637E+00 3.133899167E+00 1.327917595E+00 5.317566843E-01 1.904580311E-01 7.844197213E-02 3.304591113E-02 p- 6.055664363E+04 9.938536614E+03 2.609529047E+03 8.737685428E+02 3.384626802E+02 1.442520467E+02 6.577971963E+01 3.135409395E+01 1.539025385E+01 7.679645898E+00 3.719061320E+00 1.767769298E+00 8.143849287E-01 3.393735392E-01 d- 1.983566985E+02 8.509886690E+01 3.634479624E+01 1.583574262E+01 7.113878637E+00 3.133899167E+00 1.327917595E+00 5.317566843E-01 1.904580311E-01 Large component for kappa = -1 1 2 3 4 1 2.8179251E-05 8.6948367E-06 3.2316056E-06 7.0152004E-07 2 1.4668200E-04 4.5399610E-05 1.6875533E-05 3.6617685E-06 3 6.6164188E-04 2.0508234E-04 7.6279242E-05 1.6566439E-05 4 2.6808469E-03 8.3458641E-04 3.1036085E-04 6.7318671E-05 5 9.7754291E-03 3.0549236E-03 1.1376728E-03 2.4723990E-04 6 3.1883411E-02 1.0139426E-02 3.7789715E-03 8.1946965E-04 7 9.1137577E-02 2.9977007E-02 1.1236149E-02 2.4454263E-03 8 2.1514928E-01 7.7586458E-02 2.9341864E-02 6.3692128E-03 9 3.6720264E-01 1.6025540E-01 6.2284804E-02 1.3639086E-02 10 3.3677027E-01 2.1528306E-01 8.7607286E-02 1.9119198E-02 11 9.3169921E-02 -1.2855660E-02 -5.4842002E-03 -8.6166697E-04 12 -1.3665023E-03 -5.6796590E-01 -3.3766994E-01 -7.9020568E-02 13 2.5607717E-03 -4.9382911E-01 -4.7292726E-01 -1.1376059E-01 14 -1.3242392E-03 -5.8277674E-02 2.7582160E-01 7.5701339E-02 15 6.0835287E-04 -4.7024340E-03 7.9603833E-01 2.8436472E-01 16 -3.1094893E-04 1.1100379E-03 2.4176839E-01 2.0989540E-01 17 1.5913380E-04 -8.4887513E-04 -1.2048633E-02 -2.7304934E-01 18 -8.5483557E-05 4.6917115E-04 7.2450069E-03 -6.3858032E-01 19 2.6008361E-05 -1.4516684E-04 -2.1517508E-03 -2.8721314E-01 Small component for kappa = -1 1 2 3 4 1 -1.0706144E-04 -3.2946129E-05 -1.2242535E-05 -2.6580594E-06 2 -3.9068682E-04 -1.2036227E-04 -4.4710956E-05 -9.6990604E-06 3 -1.0840150E-03 -3.3369857E-04 -1.2402798E-04 -2.6938262E-05 4 -2.6054635E-03 -8.0495511E-04 -2.9905607E-04 -6.4851306E-05 5 -5.6442901E-03 -1.7493793E-03 -6.5087928E-04 -1.4144420E-04 6 -1.1148347E-02 -3.5169272E-03 -1.3094999E-03 -2.8391471E-04 7 -1.9764032E-02 -6.4505755E-03 -2.4157279E-03 -5.2571674E-04 8 -2.9609845E-02 -1.0602418E-02 -4.0064331E-03 -8.6956563E-04 9 -3.2722045E-02 -1.4187956E-02 -5.5105034E-03 -1.2065956E-03 10 -1.9727496E-02 -1.2541461E-02 -5.1013527E-03 -1.1132468E-03 11 -3.5716388E-03 4.7206177E-04 1.9900421E-04 3.0576491E-05 12 3.4635600E-05 1.4281696E-02 8.4841073E-03 1.9852561E-03 13 -4.3382842E-05 8.3296113E-03 7.9720306E-03 1.9175800E-03 14 1.4880357E-05 6.5237087E-04 -3.0849195E-03 -8.4656578E-04 15 -4.4437383E-06 3.4333314E-05 -5.7975084E-03 -2.0708449E-03 16 1.4340108E-06 -5.1530445E-06 -1.1142739E-03 -9.6729572E-04 17 -4.3737839E-07 2.3598193E-06 3.3231749E-05 7.5306312E-04 18 1.4983052E-07 -8.4030459E-07 -1.2823747E-05 1.1302828E-03 19 -2.9242030E-08 1.6997139E-07 2.4718540E-06 3.2995947E-04 Large component for kappa = 1 1 2 1 7.5987930E-05 2.7611258E-05 2 3.0245653E-04 1.0990426E-04 3 1.3011837E-03 4.7457829E-04 4 5.5461069E-03 2.0263779E-03 5 2.0879546E-02 7.7213431E-03 6 6.5877119E-02 2.4775718E-02 7 1.6460944E-01 6.4336834E-02 8 3.0278286E-01 1.2308106E-01 9 3.6558415E-01 1.5886786E-01 10 2.2181122E-01 3.8794451E-02 11 4.4733874E-02 -2.7935914E-01 12 1.5806611E-03 -4.8247547E-01 13 7.3982569E-04 -3.2816254E-01 14 -7.3186251E-06 -5.9859431E-02 Small component for kappa = 1 1 2 1 -2.0653403E-05 -7.5197716E-06 2 -1.0707886E-04 -3.8902614E-05 3 -3.9456929E-04 -1.4400820E-04 4 -1.1831675E-03 -4.3226913E-04 5 -2.9819915E-03 -1.1028528E-03 6 -6.3181509E-03 -2.3762394E-03 7 -1.0786312E-02 -4.2163850E-03 8 -1.3765163E-02 -5.5971084E-03 9 -1.1667456E-02 -5.0727722E-03 10 -4.9944043E-03 -8.7353980E-04 11 -6.9205535E-04 4.3962963E-03 12 -7.3054958E-06 5.2347031E-03 13 -2.8651201E-06 2.4165188E-03 14 5.1928959E-06 2.8499951E-04 Large component for kappa = -2 1 2 1 8.1709581E-06 2.9761690E-06 2 1.1426217E-04 4.1500408E-05 3 8.6752999E-04 3.1659257E-04 4 4.6268240E-03 1.6898815E-03 5 1.9067889E-02 7.0491206E-03 6 6.2660239E-02 2.3551838E-02 7 1.6016429E-01 6.2544681E-02 8 2.9953320E-01 1.2166472E-01 9 3.6766804E-01 1.6002947E-01 10 2.2801435E-01 4.5393444E-02 11 4.7532834E-02 -2.7106528E-01 12 1.7157863E-03 -4.8148883E-01 13 7.8771111E-04 -3.3628801E-01 14 -1.1959451E-05 -6.4093398E-02 Small component for kappa = -2 1 2 1 -1.2819647E-05 -4.6672424E-06 2 -8.3730698E-05 -3.0378675E-05 3 -3.4411030E-04 -1.2546969E-04 4 -1.0884656E-03 -3.9718104E-04 5 -2.8267270E-03 -1.0441562E-03 6 -6.1041952E-03 -2.2925887E-03 7 -1.0572507E-02 -4.1258832E-03 8 -1.3673499E-02 -5.5507812E-03 9 -1.1769085E-02 -5.1201765E-03 10 -5.1581109E-03 -1.0274853E-03 11 -7.4833186E-04 4.2642024E-03 12 -1.8633695E-05 5.2230149E-03 13 -5.7958622E-06 2.4760986E-03 14 5.5292976E-08 3.0464817E-04 Large component for kappa = 2 1 1 9.4534287E-04 2 3.6789033E-03 3 1.8933028E-02 4 6.2037629E-02 5 1.6541677E-01 6 3.0527620E-01 7 3.7153128E-01 8 3.0615191E-01 9 1.2822615E-01 Small component for kappa = 2 1 1 -1.2226432E-04 2 -3.2398486E-04 3 -1.0936166E-03 4 -2.3774479E-03 5 -4.2536200E-03 6 -5.2144856E-03 7 -4.1318503E-03 8 -2.1548523E-03 9 -5.4006425E-04 Large component for kappa = -3 1 1 8.8317151E-04 2 3.5865080E-03 3 1.8593394E-02 4 6.1408099E-02 5 1.6417205E-01 6 3.0385704E-01 7 3.7133352E-01 8 3.0791068E-01 9 1.3063484E-01 Small component for kappa = -3 1 1 -1.1869670E-04 2 -3.1802329E-04 3 -1.0794883E-03 4 -2.3567641E-03 5 -4.2254880E-03 6 -5.1922015E-03 7 -4.1306651E-03 8 -2.1675402E-03 9 -5.5035846E-04 Co. Basis set. ATOMIC WEIGHT = 59.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.392001830426D+03 Family set (19,14,9:9) -1.391999818166E+03 2.0 mH s 6.494679303E+06 7.818076343E+05 1.506759992E+05 3.752861627E+04 1.107099429E+04 3.686522916E+03 1.344514204E+03 5.256640007E+02 2.166971010E+02 9.277748677E+01 3.963819985E+01 1.722072941E+01 7.726587685E+00 3.409224305E+00 1.445723158E+00 5.785916435E-01 2.070079680E-01 8.442893946E-02 3.510742921E-02 p- 7.029296866E+04 1.140305742E+04 2.959223615E+03 9.827888605E+02 3.785911348E+02 1.607369818E+02 7.310020361E+01 3.478896143E+01 1.706255987E+01 8.510352317E+00 4.121887489E+00 1.958570889E+00 9.007619852E-01 3.751062537E-01 d- 2.166971010E+02 9.277748677E+01 3.963819985E+01 1.722072941E+01 7.726587685E+00 3.409224305E+00 1.445723158E+00 5.785916435E-01 2.070079680E-01 Large component for kappa = -1 1 2 3 4 1 2.9156023E-05 9.0534848E-06 3.3850223E-06 7.2150915E-07 2 1.4872438E-04 4.6332534E-05 1.7324943E-05 3.6912976E-06 3 6.6083552E-04 2.0619726E-04 7.7158583E-05 1.6453461E-05 4 2.6549650E-03 8.3223654E-04 3.1133240E-04 6.6310059E-05 5 9.6455456E-03 3.0347401E-03 1.1370950E-03 2.4262751E-04 6 3.1436716E-02 1.0065564E-02 3.7736603E-03 8.0356281E-04 7 9.0003845E-02 2.9784605E-02 1.1233371E-02 2.4003553E-03 8 2.1331892E-01 7.7358072E-02 2.9427387E-02 6.2729103E-03 9 3.6652452E-01 1.6050721E-01 6.2787142E-02 1.3497944E-02 10 3.3902947E-01 2.1724239E-01 8.8935459E-02 1.9065871E-02 11 9.4816265E-02 -1.1974303E-02 -5.1012813E-03 -7.8074517E-04 12 -1.2377175E-03 -5.7288128E-01 -3.4560028E-01 -7.9411234E-02 13 2.5139898E-03 -4.9139047E-01 -4.7199604E-01 -1.1154787E-01 14 -1.3099347E-03 -5.6264597E-02 2.8931536E-01 7.8238361E-02 15 6.0175790E-04 -5.0675826E-03 7.9103403E-01 2.7785344E-01 16 -3.0523493E-04 1.2688573E-03 2.3758467E-01 2.0293619E-01 17 1.5435428E-04 -9.1637680E-04 -1.1571653E-02 -2.6276056E-01 18 -8.1747060E-05 4.9758803E-04 6.9236218E-03 -6.3540506E-01 19 2.4774303E-05 -1.5312348E-04 -2.0503942E-03 -2.9675866E-01 Small component for kappa = -1 1 2 3 4 1 -1.0895355E-04 -3.3740098E-05 -1.2612729E-05 -2.6888033E-06 2 -3.9918490E-04 -1.2376811E-04 -4.6247821E-05 -9.8509837E-06 3 -1.1102834E-03 -3.4393224E-04 -1.2860217E-04 -2.7425002E-05 4 -2.6743072E-03 -8.3152465E-04 -3.1074210E-04 -6.6167933E-05 5 -5.8040310E-03 -1.8099478E-03 -6.7750094E-04 -1.4455508E-04 6 -1.1484637E-02 -3.6454444E-03 -1.3652621E-03 -2.9066363E-04 7 -2.0411684E-02 -6.6983053E-03 -2.5238842E-03 -5.3925928E-04 8 -3.0702436E-02 -1.1048822E-02 -4.1993131E-03 -8.9502973E-04 9 -3.4139094E-02 -1.4844981E-02 -5.8026984E-03 -1.2473574E-03 10 -2.0744060E-02 -1.3212957E-02 -5.4065035E-03 -1.1589699E-03 11 -3.7978163E-03 4.5605223E-04 1.9142717E-04 2.8493660E-05 12 3.2742799E-05 1.5021906E-02 9.0543939E-03 2.0803031E-03 13 -4.4409208E-05 8.6386851E-03 8.2920595E-03 1.9596187E-03 14 1.5360051E-05 6.5692783E-04 -3.3749851E-03 -9.1255223E-04 15 -4.5884755E-06 3.8620678E-05 -6.0112111E-03 -2.1112707E-03 16 1.4688508E-06 -6.1478636E-06 -1.1422083E-03 -9.7554256E-04 17 -4.4237013E-07 2.6585058E-06 3.3275871E-05 7.5551682E-04 18 1.4862669E-07 -9.2606393E-07 -1.2714934E-05 1.1667924E-03 19 -2.8684960E-08 1.8530411E-07 2.4280817E-06 3.5139899E-04 Large component for kappa = 1 1 2 1 7.8108206E-05 2.8646272E-05 2 3.0423347E-04 1.1158832E-04 3 1.2764209E-03 4.6988132E-04 4 5.3840274E-03 1.9856148E-03 5 2.0281357E-02 7.5695339E-03 6 6.4350660E-02 2.4423403E-02 7 1.6220279E-01 6.3984439E-02 8 3.0127943E-01 1.2371461E-01 9 3.6698089E-01 1.6086262E-01 10 2.2475184E-01 4.0328630E-02 11 4.5954270E-02 -2.7967869E-01 12 1.7276762E-03 -4.8250205E-01 13 7.8534389E-04 -3.2826231E-01 14 3.4610272E-06 -6.0453620E-02 Small component for kappa = 1 1 2 1 -2.0855929E-05 -7.6646485E-06 2 -1.0783468E-04 -3.9547641E-05 3 -3.9886431E-04 -1.4694413E-04 4 -1.2016534E-03 -4.4314705E-04 5 -3.0462942E-03 -1.1370767E-03 6 -6.4992842E-03 -2.4667666E-03 7 -1.1192480E-02 -4.4157919E-03 8 -1.4420278E-02 -5.9232187E-03 9 -1.2328545E-02 -5.4070894E-03 10 -5.3255235E-03 -9.5571810E-04 11 -7.4758733E-04 4.6336396E-03 12 -8.3624342E-06 5.5103607E-03 13 -3.0791661E-06 2.5422515E-03 14 5.9261856E-06 3.0263818E-04 Large component for kappa = -2 1 2 1 7.5146281E-06 2.7625873E-06 2 1.0603464E-04 3.8871545E-05 3 8.1673391E-04 3.0082325E-04 4 4.4066081E-03 1.6243523E-03 5 1.8348308E-02 6.8450078E-03 6 6.0902712E-02 2.3097390E-02 7 1.5739250E-01 6.2021445E-02 8 2.9769150E-01 1.2212343E-01 9 3.6914196E-01 1.6207294E-01 10 2.3146464E-01 4.7499456E-02 11 4.9030117E-02 -2.7063616E-01 12 1.8835894E-03 -4.8141928E-01 13 8.3873821E-04 -3.3705374E-01 14 -8.0117490E-07 -6.5099354E-02 Small component for kappa = -2 1 2 1 -1.2378208E-05 -4.5483777E-06 2 -8.2292102E-05 -3.0132357E-05 3 -3.4312594E-04 -1.2626199E-04 4 -1.0964480E-03 -4.0376027E-04 5 -2.8727926E-03 -1.0707674E-03 6 -6.2585532E-03 -2.3715394E-03 7 -1.0949127E-02 -4.3114280E-03 8 -1.4312994E-02 -5.8680240E-03 9 -1.2441696E-02 -5.4597774E-03 10 -5.5123736E-03 -1.1318950E-03 11 -8.1268267E-04 4.4820104E-03 12 -2.1532736E-05 5.4968731E-03 13 -6.4902821E-06 2.6100442E-03 14 2.1830346E-09 3.2531384E-04 Large component for kappa = 2 1 1 9.8399382E-04 2 3.8317379E-03 3 1.9781220E-02 4 6.5538804E-02 5 1.7230284E-01 6 3.1040486E-01 7 3.6951820E-01 8 2.9828708E-01 9 1.2300878E-01 Small component for kappa = 2 1 1 -1.3244581E-04 2 -3.5196604E-04 3 -1.1924710E-03 4 -2.6185779E-03 5 -4.6170678E-03 6 -5.5298570E-03 7 -4.2877431E-03 8 -2.1899636E-03 9 -5.4010914E-04 Large component for kappa = -3 1 1 9.1367455E-04 2 3.7260165E-03 3 1.9390872E-02 4 6.4799230E-02 5 1.7086821E-01 6 3.0882676E-01 7 3.6934848E-01 8 3.0031371E-01 9 1.2577398E-01 Small component for kappa = -3 1 1 -1.2821376E-04 2 -3.4483138E-04 3 -1.1754151E-03 4 -2.5931600E-03 5 -4.5831885E-03 6 -5.5040185E-03 7 -4.2869505E-03 8 -2.2051975E-03 9 -5.5242265E-04 Ni(s1d9). Basis set. ATOMIC WEIGHT = 58.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.519296380884D+03 Family set (19,14,9:9) -1.519293511020E+03 2.9 mH s 6.353028266E+06 7.623283541E+05 1.468007190E+05 3.653807114E+04 1.077109149E+04 3.584276710E+03 1.306203853E+03 5.098780286E+02 2.094447807E+02 8.906698112E+01 3.713104617E+01 1.613463618E+01 7.117018708E+00 3.084808631E+00 1.278036648E+00 4.899048173E-01 1.657629063E-01 6.913906714E-02 3.003561806E-02 p- 7.898974766E+04 1.269932835E+04 3.264205264E+03 1.076635105E+03 4.127713065E+02 1.746577300E+02 7.923479292E+01 3.764373584E+01 1.844359820E+01 9.188354816E+00 4.439102340E+00 2.099237056E+00 9.549291751E-01 3.927177860E-01 p 7.898974766E+04 1.269932835E+04 3.264205264E+03 1.076635105E+03 4.127713065E+02 1.746577300E+02 7.923479292E+01 3.764373584E+01 1.844359820E+01 9.188354816E+00 4.439102340E+00 2.099237056E+00 9.549291751E-01 3.927177860E-01 d- 2.094447807E+02 8.906698112E+01 3.713104617E+01 1.613463618E+01 7.117018708E+00 3.084808631E+00 1.278036648E+00 4.899048173E-01 1.657629063E-01 Large component for kappa = -1 1 2 3 4 1 3.3774410E-05 1.0551727E-05 3.9427648E-06 7.1006291E-07 2 1.7130121E-04 5.3707389E-05 2.0065285E-05 3.6118756E-06 3 7.5662657E-04 2.3761711E-04 8.8886325E-05 1.6016079E-05 4 3.0280568E-03 9.5585277E-04 3.5719473E-04 6.4269271E-05 5 1.0963757E-02 3.4747429E-03 1.3020940E-03 2.3479097E-04 6 3.5557964E-02 1.1491588E-02 4.3034661E-03 7.7406427E-04 7 1.0081092E-01 3.3786977E-02 1.2758953E-02 2.3044031E-03 8 2.3401413E-01 8.6820502E-02 3.3032486E-02 5.9474831E-03 9 3.8288091E-01 1.7508022E-01 6.8954523E-02 1.2538121E-02 10 3.1450250E-01 2.1379868E-01 8.7987018E-02 1.5916154E-02 11 6.6770697E-02 -9.6484760E-02 -4.4307306E-02 -7.8421344E-03 12 -2.2428011E-03 -6.4886815E-01 -4.2710166E-01 -8.3565728E-02 13 1.7648301E-03 -3.9080678E-01 -3.8420815E-01 -7.5696582E-02 14 -8.6641976E-04 -2.0828041E-02 4.9680243E-01 1.1397327E-01 15 3.6087958E-04 -6.1407092E-03 7.1424654E-01 2.3067054E-01 16 -1.7542393E-04 2.0141316E-03 1.3004603E-01 1.2388306E-01 17 9.3329747E-05 -1.2348879E-03 -7.0074295E-03 -2.5712870E-01 18 -5.4545142E-05 7.3088070E-04 3.9632181E-03 -5.9735617E-01 19 1.7309690E-05 -2.3150701E-04 -1.0322994E-03 -3.0258977E-01 Small component for kappa = -1 1 2 3 4 1 -1.2262462E-04 -3.8198954E-05 -1.4272204E-05 -2.5708314E-06 2 -4.4891025E-04 -1.4003577E-04 -5.2272388E-05 -9.4063667E-06 3 -1.2471609E-03 -3.8863111E-04 -1.4527337E-04 -2.6178635E-05 4 -3.0011672E-03 -9.3916887E-04 -3.5053796E-04 -6.3053938E-05 5 -6.5015009E-03 -2.0409456E-03 -7.6402383E-04 -1.3776309E-04 6 -1.2810335E-02 -4.1017463E-03 -1.5342458E-03 -2.7590770E-04 7 -2.2547767E-02 -7.4893591E-03 -2.8253668E-03 -5.1025056E-04 8 -3.3197072E-02 -1.2215806E-02 -4.6432551E-03 -8.3589753E-04 9 -3.5089542E-02 -1.5925296E-02 -6.2671798E-03 -1.1394807E-03 10 -1.8869064E-02 -1.2748463E-02 -5.2441012E-03 -9.4856843E-04 11 -2.5900407E-03 3.6926973E-03 1.6916543E-03 2.9921953E-04 12 5.7321861E-05 1.6473868E-02 1.0833860E-02 2.1195431E-03 13 -2.9863039E-05 6.5947435E-03 6.4792582E-03 1.2765490E-03 14 9.6231971E-06 2.3125285E-04 -5.5138327E-03 -1.2648045E-03 15 -2.5653260E-06 4.3970198E-05 -5.1033112E-03 -1.6479961E-03 16 7.6615943E-07 -8.9461232E-06 -5.7530466E-04 -5.4798785E-04 17 -2.3354066E-07 3.1949493E-06 1.8033546E-05 6.6158618E-04 18 8.6248154E-08 -1.2243293E-06 -6.5871719E-06 9.9264030E-04 19 -1.7337370E-08 2.5678042E-07 1.1309970E-06 3.3141344E-04 Large component for kappa = 1 1 2 1 8.2124735E-05 3.0144719E-05 2 3.1497617E-04 1.1563412E-04 3 1.2957463E-03 4.7741039E-04 4 5.4137480E-03 1.9986084E-03 5 2.0371475E-02 7.6111747E-03 6 6.4772636E-02 2.4616402E-02 7 1.6367008E-01 6.4676777E-02 8 3.0405981E-01 1.2522091E-01 9 3.6764872E-01 1.6117717E-01 10 2.2103643E-01 3.3992774E-02 11 4.3818122E-02 -2.8852988E-01 12 1.7530344E-03 -4.7909027E-01 13 8.0685317E-04 -3.2222811E-01 14 6.2261518E-05 -6.2131746E-02 Small component for kappa = 1 1 2 1 -2.1691916E-05 -7.9788515E-06 2 -1.1168232E-04 -4.0999211E-05 3 -4.1388751E-04 -1.5262322E-04 4 -1.2503286E-03 -4.6157410E-04 5 -3.1799332E-03 -1.1882272E-03 6 -6.8056759E-03 -2.5865161E-03 7 -1.1747605E-02 -4.6430228E-03 8 -1.5132295E-02 -6.2340046E-03 9 -1.2837672E-02 -5.6315308E-03 10 -5.4395735E-03 -8.3615321E-04 11 -7.3765205E-04 4.9608869E-03 12 -8.0163271E-06 5.6645668E-03 13 -2.8240619E-06 2.5695110E-03 14 6.2061114E-06 3.1827072E-04 Large component for kappa = -2 1 2 1 7.2475839E-06 2.6655483E-06 2 1.0280829E-04 3.7707343E-05 3 8.0065992E-04 2.9503591E-04 4 4.3580528E-03 1.6072890E-03 5 1.8277862E-02 6.8224024E-03 6 6.1032992E-02 2.3165128E-02 7 1.5845490E-01 6.2514020E-02 8 3.0021981E-01 1.2345184E-01 9 3.7011786E-01 1.6251311E-01 10 2.2828622E-01 4.1875797E-02 11 4.7013666E-02 -2.7876168E-01 12 1.9052197E-03 -4.7808996E-01 13 8.6426288E-04 -3.3167227E-01 14 6.1570088E-05 -6.7379880E-02 Small component for kappa = -2 1 2 1 -1.2361166E-05 -4.5439097E-06 2 -8.3331582E-05 -3.0525003E-05 3 -3.5154532E-04 -1.2940722E-04 4 -1.1321901E-03 -4.1709941E-04 5 -2.9845036E-03 -1.1129099E-03 6 -6.5340988E-03 -2.4777128E-03 7 -1.1473461E-02 -4.5229316E-03 8 -1.5014094E-02 -6.1696525E-03 9 -1.2969909E-02 -5.6917476E-03 10 -5.6494466E-03 -1.0372326E-03 11 -8.0873928E-04 4.7909143E-03 12 -2.2549221E-05 5.6515133E-03 13 -6.8862005E-06 2.6444717E-03 14 -3.1683187E-07 3.4452353E-04 Large component for kappa = 2 1 1 1.1905238E-03 2 5.1037919E-03 3 2.4857975E-02 4 8.0485822E-02 5 2.0064395E-01 6 3.2341714E-01 7 3.5520215E-01 8 2.8138768E-01 9 1.2625075E-01 Small component for kappa = 2 1 1 -1.5761263E-04 2 -4.5958984E-04 3 -1.4510805E-03 4 -3.1133834E-03 5 -5.1605860E-03 6 -5.4809630E-03 7 -3.8752360E-03 8 -1.9009899E-03 9 -4.9607431E-04 Large component for kappa = -3 1 1 1.1021801E-03 2 4.9530586E-03 3 2.4320182E-02 4 7.9400001E-02 5 1.9855591E-01 6 3.2133054E-01 7 3.5503196E-01 8 2.8413202E-01 9 1.3095918E-01 Small component for kappa = -3 1 1 -1.5201432E-04 2 -4.4920780E-04 3 -1.4269736E-03 4 -3.0759490E-03 5 -5.1117462E-03 6 -5.4477138E-03 7 -3.8744561E-03 8 -1.9198259E-03 9 -5.1471220E-04 Cu. Basis set. ATOMIC WEIGHT = 63.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.653455075141D+03 Family set (19,14,9:9) -1.653451847858E+03 3.2 mH s 7.109470690E+06 8.551908339E+05 1.641112540E+05 4.066509163E+04 1.193794728E+04 3.957871265E+03 1.437517808E+03 5.593831372E+02 2.292147795E+02 9.739993338E+01 4.090802026E+01 1.773484600E+01 7.839123452E+00 3.409237382E+00 1.414316623E+00 5.414837227E-01 1.823401100E-01 7.337436360E-02 3.069541664E-02 p- 9.081917370E+04 1.445448883E+04 3.673727862E+03 1.201758790E+03 4.581376848E+02 1.930847177E+02 8.734594050E+01 4.142366002E+01 2.027380799E+01 1.009248579E+01 4.874088961E+00 2.303495051E+00 1.046157145E+00 4.293300556E-01 d- 2.292147795E+02 9.739993338E+01 4.090802026E+01 1.773484600E+01 7.839123452E+00 3.409237382E+00 1.414316623E+00 5.414837227E-01 1.823401100E-01 Large component for kappa = -1 1 2 3 4 1 3.4537457E-05 1.0851038E-05 4.0745396E-06 7.2008799E-07 2 1.7172126E-04 5.4151205E-05 2.0331864E-05 3.5917092E-06 3 7.4795138E-04 2.3628797E-04 8.8824361E-05 1.5705313E-05 4 2.9687681E-03 9.4292522E-04 3.5414961E-04 6.2538212E-05 5 1.0714615E-02 3.4162067E-03 1.2864472E-03 2.2761651E-04 6 3.4751645E-02 1.1297426E-02 4.2523391E-03 7.5070741E-04 7 9.8836491E-02 3.3285830E-02 1.2630027E-02 2.2381413E-03 8 2.3083689E-01 8.5951150E-02 3.2867186E-02 5.8086256E-03 9 3.8137259E-01 1.7431885E-01 6.8958836E-02 1.2300314E-02 10 3.1839045E-01 2.1611334E-01 8.9410051E-02 1.5883386E-02 11 7.0103745E-02 -8.6988356E-02 -4.0279449E-02 -6.9968534E-03 12 -1.8405563E-03 -6.4507284E-01 -4.2496783E-01 -8.1468510E-02 13 1.6508885E-03 -3.9996871E-01 -3.9234402E-01 -7.6051081E-02 14 -8.0431908E-04 -2.3337421E-02 4.8354027E-01 1.0903411E-01 15 3.2737595E-04 -6.0366168E-03 7.2053669E-01 2.2504038E-01 16 -1.5679812E-04 1.8936190E-03 1.3814064E-01 1.2499338E-01 17 7.9536697E-05 -1.1271617E-03 -7.5304214E-03 -2.4132027E-01 18 -4.4448221E-05 6.3838187E-04 4.1998728E-03 -6.1683936E-01 19 1.4035690E-05 -2.0115327E-04 -1.1267737E-03 -2.9731206E-01 Small component for kappa = -1 1 2 3 4 1 -1.2332038E-04 -3.8631250E-05 -1.4504504E-05 -2.5638378E-06 2 -4.5365578E-04 -1.4232335E-04 -5.3390046E-05 -9.4286573E-06 3 -1.2649200E-03 -3.9636277E-04 -1.4888546E-04 -2.6326999E-05 4 -3.0524989E-03 -9.6066187E-04 -3.6035102E-04 -6.3615197E-05 5 -6.6293606E-03 -2.0922427E-03 -7.8700630E-04 -1.3924248E-04 6 -1.3096542E-02 -4.2153776E-03 -1.5846454E-03 -2.7969241E-04 7 -2.3142880E-02 -7.7190018E-03 -2.9257118E-03 -5.1841214E-04 8 -3.4275147E-02 -1.2650028E-02 -4.8322228E-03 -8.5387059E-04 9 -3.6564702E-02 -1.6578246E-02 -6.5525817E-03 -1.1686924E-03 10 -1.9983872E-02 -1.3474259E-02 -5.5716658E-03 -9.8972995E-04 11 -2.8558885E-03 3.4900554E-03 1.6115374E-03 2.7972271E-04 12 4.9339256E-05 1.7170142E-02 1.1300551E-02 2.1661668E-03 13 -2.9320811E-05 7.0840638E-03 6.9441437E-03 1.3460388E-03 14 9.3885717E-06 2.7238934E-04 -5.6417208E-03 -1.2719985E-03 15 -2.4450422E-06 4.5498439E-05 -5.4158123E-03 -1.6913177E-03 16 7.1826427E-07 -8.8550945E-06 -6.4248949E-04 -5.8127786E-04 17 -2.0775152E-07 3.0645443E-06 2.0327873E-05 6.5121887E-04 18 7.1736746E-08 -1.1051172E-06 -7.1924974E-06 1.0559440E-03 19 -1.3947327E-08 2.2678125E-07 1.2484408E-06 3.2919034E-04 Large component for kappa = 1 1 2 1 8.4398908E-05 3.1222699E-05 2 3.1813026E-04 1.1771454E-04 3 1.2783806E-03 4.7470276E-04 4 5.2787347E-03 1.9641379E-03 5 1.9850392E-02 7.4741727E-03 6 6.3412836E-02 2.4283771E-02 7 1.6148997E-01 6.4306762E-02 8 3.0268850E-01 1.2569968E-01 9 3.6898048E-01 1.6293645E-01 10 2.2376134E-01 3.5454897E-02 11 4.4885144E-02 -2.8888075E-01 12 1.8659742E-03 -4.7960546E-01 13 8.4376938E-04 -3.2207542E-01 14 6.9629382E-05 -6.2253988E-02 Small component for kappa = 1 1 2 1 -2.1970187E-05 -8.1450099E-06 2 -1.1257759E-04 -4.1657088E-05 3 -4.1833027E-04 -1.5548612E-04 4 -1.2689639E-03 -4.7215719E-04 5 -3.2441807E-03 -1.2216869E-03 6 -6.9869425E-03 -2.6757048E-03 7 -1.2155635E-02 -4.8413402E-03 8 -1.5793541E-02 -6.5610460E-03 9 -1.3504250E-02 -5.9672878E-03 10 -5.7691062E-03 -9.1379734E-04 11 -7.9070316E-04 5.2046828E-03 12 -8.6310496E-06 5.9402391E-03 13 -2.8832448E-06 2.6882199E-03 14 7.0411215E-06 3.3347473E-04 Large component for kappa = -2 1 2 1 6.7141567E-06 2.4886218E-06 2 9.5789649E-05 3.5407183E-05 3 7.5595250E-04 2.8073038E-04 4 4.1613887E-03 1.5466156E-03 5 1.7626774E-02 6.6294475E-03 6 5.9424048E-02 2.2722184E-02 7 1.5587765E-01 6.1956752E-02 8 2.9847804E-01 1.2373460E-01 9 3.7153551E-01 1.6432011E-01 10 2.3156879E-01 4.3965431E-02 11 4.8374664E-02 -2.7828879E-01 12 2.0378597E-03 -4.7851412E-01 13 9.0698533E-04 -3.3225736E-01 14 6.9624395E-05 -6.7957123E-02 Small component for kappa = -2 1 2 1 -1.1937503E-05 -4.4223465E-06 2 -8.1796060E-05 -3.0193087E-05 3 -3.4999982E-04 -1.2982980E-04 4 -1.1387363E-03 -4.2270924E-04 5 -3.0275516E-03 -1.1374505E-03 6 -6.6839569E-03 -2.5531638E-03 7 -1.1846520E-02 -4.7045285E-03 8 -1.5656714E-02 -6.4856635E-03 9 -1.3650298E-02 -6.0335271E-03 10 -6.0063518E-03 -1.1413981E-03 11 -8.7202721E-04 5.0115436E-03 12 -2.5266783E-05 5.9253399E-03 13 -7.5638382E-06 2.7728054E-03 14 -3.7454442E-07 3.6331338E-04 Large component for kappa = 2 1 1 1.2240971E-03 2 5.1143364E-03 3 2.5137086E-02 4 8.2223079E-02 5 2.0289350E-01 6 3.2479364E-01 7 3.5429624E-01 8 2.7838998E-01 9 1.2440841E-01 Small component for kappa = 2 1 1 -1.6880019E-04 2 -4.8105998E-04 3 -1.5390338E-03 4 -3.3337357E-03 5 -5.4761011E-03 6 -5.7861987E-03 7 -4.0660791E-03 8 -1.9772263E-03 9 -5.1267929E-04 Large component for kappa = -3 1 1 1.1259696E-03 2 4.9484076E-03 3 2.4537385E-02 4 8.0991964E-02 5 2.0055952E-01 6 3.2246996E-01 7 3.5410768E-01 8 2.8147908E-01 9 1.2979165E-01 Small component for kappa = -3 1 1 -1.6228515E-04 2 -4.6909135E-04 3 -1.5107732E-03 4 -3.2892096E-03 5 -5.4187655E-03 6 -5.7472831E-03 7 -4.0651763E-03 8 -1.9995151E-03 9 -5.3502341E-04 Zn. Basis set. ATOMIC WEIGHT = 64.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.794612983443D+03 Family set (19,14,9:9) -1.794610054588E+03 3.0 mH s 8.709162422E+06 1.053536667E+06 2.019275171E+05 4.985746520E+04 1.457867991E+04 4.815418432E+03 1.743445349E+03 6.769235656E+02 2.770975695E+02 1.179050646E+02 5.035909391E+01 2.171823400E+01 9.707336818E+00 4.292302924E+00 1.821352888E+00 7.264324414E-01 2.583134572E-01 1.023605169E-01 4.112168355E-02 p- 1.070107125E+05 1.684461012E+04 4.225816798E+03 1.368896668E+03 5.183569538E+02 2.174464114E+02 9.804410639E+01 4.640983174E+01 2.268902663E+01 1.129145744E+01 5.463962217E+00 2.591299344E+00 1.185501851E+00 4.920126017E-01 d- 2.770975695E+02 1.179050646E+02 5.035909391E+01 2.171823400E+01 9.707336818E+00 4.292302924E+00 1.821352888E+00 7.264324414E-01 2.583134572E-01 Large component for kappa = -1 1 2 3 4 1 3.2582512E-05 1.0290687E-05 3.9011419E-06 7.9040625E-07 2 1.5715527E-04 4.9819089E-05 1.8887565E-05 3.8255818E-06 3 6.6749565E-04 2.1202811E-04 8.0460349E-05 1.6308517E-05 4 2.6081827E-03 8.3290726E-04 3.1593399E-04 6.3973226E-05 5 9.3480648E-03 2.9956425E-03 1.1385344E-03 2.3090407E-04 6 3.0335894E-02 9.8945340E-03 3.7610856E-03 7.6145400E-04 7 8.7101964E-02 2.9306997E-02 1.1213280E-02 2.2772310E-03 8 2.0851381E-01 7.6769353E-02 2.9605604E-02 6.0008093E-03 9 3.6467532E-01 1.6118064E-01 6.3996347E-02 1.3072871E-02 10 3.4489908E-01 2.2226044E-01 9.2279362E-02 1.8823305E-02 11 9.9017425E-02 -1.0613926E-02 -4.6748605E-03 -6.9853885E-04 12 -9.3899060E-04 -5.8600276E-01 -3.6616723E-01 -7.9977123E-02 13 2.3955470E-03 -4.8416255E-01 -4.6689641E-01 -1.0497813E-01 14 -1.2675352E-03 -5.0924633E-02 3.2490396E-01 8.4086481E-02 15 5.8225301E-04 -5.8439062E-03 7.7745345E-01 2.6085178E-01 16 -2.8883064E-04 1.6076570E-03 2.2544718E-01 1.8462373E-01 17 1.4142526E-04 -1.0430722E-03 -1.0514840E-02 -2.4097512E-01 18 -7.2285380E-05 5.4310680E-04 6.1708002E-03 -6.2622296E-01 19 2.1774895E-05 -1.6565059E-04 -1.8204635E-03 -3.1814863E-01 Small component for kappa = -1 1 2 3 4 1 -1.1518991E-04 -3.6277355E-05 -1.3750443E-05 -2.7863827E-06 2 -4.2597221E-04 -1.3435045E-04 -5.0893191E-05 -1.0305256E-05 3 -1.1910104E-03 -3.7518000E-04 -1.4225351E-04 -2.8834758E-05 4 -2.8835764E-03 -9.1207780E-04 -3.4551346E-04 -6.9942904E-05 5 -6.2867186E-03 -1.9929539E-03 -7.5652660E-04 -1.5341917E-04 6 -1.2496577E-02 -4.0327371E-03 -1.5308353E-03 -3.0985532E-04 7 -2.2355328E-02 -7.4437355E-03 -2.8446429E-03 -5.7763370E-04 8 -3.3983259E-02 -1.2392488E-02 -4.7736120E-03 -9.6740890E-04 9 -3.8412315E-02 -1.6828544E-02 -6.6753209E-03 -1.3634570E-03 10 -2.3817994E-02 -1.5234340E-02 -6.3209772E-03 -1.2892611E-03 11 -4.4778798E-03 4.4606293E-04 1.9225061E-04 2.7634588E-05 12 2.7982863E-05 1.7255895E-02 1.0770614E-02 2.3522083E-03 13 -4.7514092E-05 9.5427723E-03 9.1945902E-03 2.0672578E-03 14 1.6705036E-05 6.6716333E-04 -4.2527644E-03 -1.1004409E-03 15 -4.9913267E-06 5.0050338E-05 -6.6313702E-03 -2.2247137E-03 16 1.5594889E-06 -8.7465871E-06 -1.2145065E-03 -9.9446289E-04 17 -4.5318921E-07 3.3912207E-06 3.3784225E-05 7.7399092E-04 18 1.4471947E-07 -1.1187379E-06 -1.2481702E-05 1.2661706E-03 19 -2.7235563E-08 2.1891673E-07 2.3343443E-06 4.0772148E-04 Large component for kappa = 1 1 2 1 8.4747261E-05 3.1776717E-05 2 3.1347492E-04 1.1756891E-04 3 1.2256717E-03 4.6126676E-04 4 4.9869642E-03 1.8805860E-03 5 1.8740166E-02 7.1491009E-03 6 6.0292089E-02 2.3380786E-02 7 1.5557481E-01 6.2708671E-02 8 2.9685098E-01 1.2481112E-01 9 3.7071424E-01 1.6583801E-01 10 2.3317934E-01 4.5122385E-02 11 4.9456282E-02 -2.7953709E-01 12 2.1183600E-03 -4.8294770E-01 13 9.0650883E-04 -3.2919240E-01 14 3.0639721E-05 -6.2139967E-02 Small component for kappa = 1 1 2 1 -2.1660690E-05 -8.1394327E-06 2 -1.1034883E-04 -4.1390536E-05 3 -4.1141428E-04 -1.5499636E-04 4 -1.2548453E-03 -4.7320911E-04 5 -3.2312717E-03 -1.2328861E-03 6 -7.0251549E-03 -2.7243818E-03 7 -1.2387586E-02 -4.9940607E-03 8 -1.6382843E-02 -6.8907877E-03 9 -1.4348148E-02 -6.4230863E-03 10 -6.3575274E-03 -1.2308580E-03 11 -9.2292197E-04 5.3325253E-03 12 -1.0973633E-05 6.3444346E-03 13 -3.4825279E-06 2.9249179E-03 14 8.5728742E-06 3.5640486E-04 Large component for kappa = -2 1 2 1 5.9657440E-06 2.2419861E-06 2 8.5582301E-05 3.2074214E-05 3 6.8592189E-04 2.5825555E-04 4 3.8288220E-03 1.4425509E-03 5 1.6425639E-02 6.2606140E-03 6 5.6111057E-02 2.1731249E-02 7 1.4958497E-01 6.0193436E-02 8 2.9212960E-01 1.2263039E-01 9 3.7306509E-01 1.6715713E-01 10 2.4155109E-01 5.4118321E-02 11 5.3465239E-02 -2.6801459E-01 12 2.3454858E-03 -4.8148642E-01 13 9.7843637E-04 -3.4015468E-01 14 2.7839876E-05 -6.8179210E-02 Small component for kappa = -2 1 2 1 -1.1129505E-05 -4.1804005E-06 2 -7.7683359E-05 -2.9070626E-05 3 -3.3807312E-04 -1.2713280E-04 4 -1.1140003E-03 -4.1915861E-04 5 -2.9950724E-03 -1.1402394E-03 6 -6.6910241E-03 -2.5884791E-03 7 -1.2038898E-02 -4.8398431E-03 8 -1.6216942E-02 -6.8019721E-03 9 -1.4499506E-02 -6.4924110E-03 10 -6.6272859E-03 -1.4857628E-03 11 -1.0205194E-03 5.1100203E-03 12 -3.0846478E-05 6.3236282E-03 13 -8.6858261E-06 3.0218828E-03 14 -1.6208186E-07 3.9020830E-04 Large component for kappa = 2 1 1 1.0807706E-03 2 4.2169070E-03 3 2.1966791E-02 4 7.4603189E-02 5 1.8936532E-01 6 3.2142788E-01 7 3.6299967E-01 8 2.8022832E-01 9 1.1231547E-01 Small component for kappa = 2 1 1 -1.6223661E-04 2 -4.3513071E-04 3 -1.4894310E-03 4 -3.3450389E-03 5 -5.6856808E-03 6 -6.4243065E-03 7 -4.7272682E-03 8 -2.3051569E-03 9 -5.5081979E-04 Large component for kappa = -3 1 1 9.8372599E-04 2 4.0658288E-03 3 2.1402328E-02 4 7.3474260E-02 5 1.8727111E-01 6 3.1930873E-01 7 3.6293027E-01 8 2.8318592E-01 9 1.1636791E-01 Small component for kappa = -3 1 1 -1.5557061E-04 2 -4.2359083E-04 3 -1.4611934E-03 4 -3.3011135E-03 5 -5.6298422E-03 6 -6.3853547E-03 7 -4.7281106E-03 8 -2.3300026E-03 9 -5.7094499E-04 Ga. Basis set. ATOMIC WEIGHT = 69.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -1.942563763600D+03 Family set (19,16,9:9) -1.942560919754E+03 2.8 mH s 1.035557660E+07 1.266094911E+06 2.431263828E+05 5.993908842E+04 1.748284491E+04 5.759893909E+03 2.080964953E+03 8.068678089E+02 3.301022661E+02 1.406033589E+02 6.076380254E+01 2.607408909E+01 1.175056181E+01 5.260887737E+00 2.273448881E+00 9.367103114E-01 3.480356970E-01 1.441396031E-01 5.786674266E-02 p- 9.055262415E+04 1.438193557E+04 3.644971870E+03 1.189357907E+03 4.523038813E+02 1.901728444E+02 8.578362664E+01 4.050517419E+01 1.974679987E+01 9.745837294E+00 4.649620712E+00 2.155708462E+00 9.591278012E-01 3.056306459E-01 1.111837740E-01 3.995928482E-02 d- 3.301022661E+02 1.406033589E+02 6.076380254E+01 2.607408909E+01 1.175056181E+01 5.260887737E+00 2.273448881E+00 9.367103114E-01 3.480356970E-01 Large component for kappa = -1 1 2 3 4 1 3.1385002E-05 9.9626726E-06 3.8143479E-06 8.9473815E-07 2 1.4705875E-04 4.6850593E-05 1.7941068E-05 4.2076874E-06 3 6.0907793E-04 1.9450594E-04 7.4539579E-05 1.7490148E-05 4 2.3397908E-03 7.5100769E-04 2.8778401E-04 6.7484276E-05 5 8.3120695E-03 2.6776239E-03 1.0275517E-03 2.4121403E-04 6 2.6922804E-02 8.8109932E-03 3.3834320E-03 7.9339217E-04 7 7.7742442E-02 2.6175087E-02 1.0104972E-02 2.3747925E-03 8 1.8962146E-01 6.9221009E-02 2.6937891E-02 6.3251743E-03 9 3.4695581E-01 1.4947672E-01 5.9658154E-02 1.4092910E-02 10 3.6289343E-01 2.2244595E-01 9.2769824E-02 2.1945015E-02 11 1.2864844E-01 4.6659118E-02 2.1380034E-02 5.3341051E-03 12 1.8512111E-03 -5.1835013E-01 -3.1181439E-01 -7.8376563E-02 13 2.6627930E-03 -5.4855068E-01 -5.0860519E-01 -1.3324728E-01 14 -1.5143384E-03 -8.6363361E-02 1.8149338E-01 5.5960881E-02 15 7.5299226E-04 -5.3101934E-03 7.9439290E-01 2.9465955E-01 16 -3.9381884E-04 9.3169176E-04 3.1518011E-01 2.6113344E-01 17 1.9816407E-04 -8.3339933E-04 -9.0587812E-03 -2.4407846E-01 18 -9.9380202E-05 4.3766121E-04 7.5335604E-03 -6.6204805E-01 19 2.8270238E-05 -1.2579321E-04 -2.1135693E-03 -3.0965082E-01 Small component for kappa = -1 1 2 3 4 1 -1.0923491E-04 -3.4580153E-05 -1.3236813E-05 -3.1052699E-06 2 -4.0549829E-04 -1.2852952E-04 -4.9181320E-05 -1.1531775E-05 3 -1.1348254E-03 -3.5934632E-04 -1.3758428E-04 -3.2282806E-05 4 -2.7530981E-03 -8.7488284E-04 -3.3480687E-04 -7.8490259E-05 5 -6.0176651E-03 -1.9165514E-03 -7.3450930E-04 -1.7240401E-04 6 -1.2015133E-02 -3.8876671E-03 -1.4907184E-03 -3.4948145E-04 7 -2.1690477E-02 -7.2215565E-03 -2.7842090E-03 -6.5422751E-04 8 -3.3659952E-02 -1.2160938E-02 -4.7266331E-03 -1.1096392E-03 9 -3.9852795E-02 -1.7006286E-02 -6.7802073E-03 -1.6014647E-03 10 -2.7365816E-02 -1.6636418E-02 -6.9327903E-03 -1.6398115E-03 11 -6.3936820E-03 -2.3310172E-03 -1.0708239E-03 -2.6706343E-04 12 -6.0082869E-05 1.6718405E-02 1.0044476E-02 2.5243784E-03 13 -5.8239090E-05 1.1895424E-02 1.1018396E-02 2.8864741E-03 14 2.2176359E-05 1.2529283E-03 -2.6288611E-03 -8.1036791E-04 15 -7.2534058E-06 5.0871856E-05 -7.5701586E-03 -2.8075941E-03 16 2.4347139E-06 -5.8198592E-06 -1.9280790E-03 -1.5972305E-03 17 -7.4709869E-07 3.1675191E-06 3.3788372E-05 9.0997041E-04 18 2.4125186E-07 -1.0805365E-06 -1.8083026E-05 1.5884711E-03 19 -4.3529312E-08 2.0058787E-07 3.2151224E-06 4.7074493E-04 Large component for kappa = 1 1 2 3 1 1.1048700E-04 4.2034595E-05 6.8658184E-06 2 4.1776582E-04 1.5903998E-04 2.5930459E-05 3 1.6800135E-03 6.4170725E-04 1.0509111E-04 4 6.9061839E-03 2.6476785E-03 4.3114161E-04 5 2.5698646E-02 9.9777944E-03 1.6388153E-03 6 8.0356090E-02 3.1888746E-02 5.2056638E-03 7 1.9586513E-01 8.1062427E-02 1.3423481E-02 8 3.4003407E-01 1.4790362E-01 2.4290556E-02 9 3.5588570E-01 1.5838060E-01 2.6799171E-02 10 1.6388054E-01 -4.8460601E-02 -1.2550106E-02 11 2.1667138E-02 -3.9259338E-01 -7.4462256E-02 12 1.3109042E-03 -4.8054462E-01 -1.0595756E-01 13 3.3605726E-04 -2.1184984E-01 -3.2016139E-02 14 2.5909130E-05 -1.4191557E-02 2.5495497E-01 15 -7.0019800E-06 1.5794174E-03 5.5065964E-01 16 1.1726086E-06 -5.5505941E-04 3.4640666E-01 Small component for kappa = 1 1 2 3 1 -2.9492866E-05 -1.1241114E-05 -1.8418888E-06 2 -1.4930062E-04 -5.6866029E-05 -9.2501213E-06 3 -5.5040959E-04 -2.1041679E-04 -3.4505819E-05 4 -1.6553914E-03 -6.3469259E-04 -1.0329460E-04 5 -4.1774821E-03 -1.6221797E-03 -2.6650501E-04 6 -8.7916523E-03 -3.4890926E-03 -5.6951318E-04 7 -1.4613976E-02 -6.0498731E-03 -1.0019091E-03 8 -1.7545814E-02 -7.6352690E-03 -1.2539585E-03 9 -1.2847514E-02 -5.7240776E-03 -9.6871890E-04 10 -4.1412133E-03 1.2382830E-03 3.2006575E-04 11 -3.5840713E-04 6.9084733E-03 1.3101280E-03 12 -3.3694809E-06 5.7577757E-03 1.2694185E-03 13 6.1761034E-06 1.6936578E-03 2.5603997E-04 14 4.6685513E-06 6.4425894E-05 -1.1498065E-03 15 1.3095091E-06 -4.1858340E-06 -1.4980027E-03 16 1.4032634E-06 1.0258465E-06 -5.6491513E-04 Large component for kappa = -2 1 2 3 1 8.8738685E-06 3.3830558E-06 5.5382460E-07 2 1.2569732E-04 4.7856607E-05 7.7687544E-06 3 9.8971644E-04 3.7822195E-04 6.1906556E-05 4 5.4235950E-03 2.0781893E-03 3.3770156E-04 5 2.2752672E-02 8.8279784E-03 1.4470736E-03 6 7.5191427E-02 2.9806297E-02 4.8584469E-03 7 1.8918953E-01 7.8184133E-02 1.2912685E-02 8 3.3651795E-01 1.4621514E-01 2.3992724E-02 9 3.6137877E-01 1.6222965E-01 2.7338385E-02 10 1.7232637E-01 -3.6428218E-02 -1.0090365E-02 11 2.4004828E-02 -3.8243850E-01 -7.2448739E-02 12 1.3767581E-03 -4.8502982E-01 -1.0565002E-01 13 3.7686736E-04 -2.2429556E-01 -3.8393772E-02 14 2.1654038E-05 -1.6427869E-02 2.4404850E-01 15 -4.5542004E-06 1.9905040E-03 5.4852830E-01 16 2.9094307E-07 -6.9283465E-04 3.6014426E-01 Small component for kappa = -2 1 2 3 1 -1.5481169E-05 -5.8969706E-06 -9.6649541E-07 2 -1.0626212E-04 -4.0396079E-05 -6.5533654E-06 3 -4.5498248E-04 -1.7363667E-04 -2.8422799E-05 4 -1.4746476E-03 -5.6426384E-04 -9.1669248E-05 5 -3.8817081E-03 -1.5042068E-03 -2.4655049E-04 6 -8.3940811E-03 -3.3235577E-03 -5.4166457E-04 7 -1.4251706E-02 -5.8837696E-03 -9.7166847E-04 8 -1.7459364E-02 -7.5795515E-03 -1.2436368E-03 9 -1.3106986E-02 -5.8803918E-03 -9.9090828E-04 10 -4.3932139E-03 9.2518555E-04 2.5644954E-04 11 -4.2268977E-04 6.7272344E-03 1.2742985E-03 12 -1.6510652E-05 5.8103435E-03 1.2655170E-03 13 -3.0081124E-06 1.7923385E-03 3.0679427E-04 14 -9.9072956E-08 7.4102602E-05 -1.1007487E-03 15 1.3052455E-08 -5.4150636E-06 -1.4922441E-03 16 -6.9771278E-10 1.1298391E-06 -5.8736320E-04 Large component for kappa = 2 1 1 9.6385307E-04 2 3.5453373E-03 3 1.9481263E-02 4 6.8373837E-02 5 1.7781327E-01 6 3.1709409E-01 7 3.6978086E-01 8 2.8365476E-01 9 1.0385070E-01 Small component for kappa = 2 1 1 -1.5621807E-04 2 -3.9819148E-04 3 -1.4479873E-03 4 -3.3566141E-03 5 -5.8718527E-03 6 -7.0153494E-03 7 -5.3797538E-03 8 -2.6495009E-03 9 -5.9108045E-04 Large component for kappa = -3 1 1 8.6685955E-04 2 3.4032653E-03 3 1.8931222E-02 4 6.7285437E-02 5 1.7583151E-01 6 3.1505098E-01 7 3.6974959E-01 8 2.8658073E-01 9 1.0717825E-01 Small component for kappa = -3 1 1 -1.4929906E-04 2 -3.8671637E-04 3 -1.4188223E-03 4 -3.3113417E-03 5 -5.8149629E-03 6 -6.9746279E-03 7 -5.3816261E-03 8 -2.6775550E-03 9 -6.1039361E-04 Ge. Basis set. ATOMIC WEIGHT = 74.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.097470360635D+03 Family set (19,16,9:9) -2.097467572390E+03 2.8 mH s 1.197065931E+07 1.480992243E+06 2.852382338E+05 7.027058137E+04 2.045567351E+04 6.723462065E+03 2.423327454E+03 9.377080059E+02 3.831704967E+02 1.632953097E+02 7.109510888E+01 3.050219071E+01 1.383384056E+01 6.247029693E+00 2.736928710E+00 1.154242483E+00 4.405784096E-01 1.867283937E-01 7.498664980E-02 p- 1.077334078E+05 1.691437178E+04 4.228304284E+03 1.365486079E+03 5.156296372E+02 2.157456400E+02 9.701100054E+01 4.574065760E+01 2.229197282E+01 1.102153484E+01 5.269781750E+00 2.462525685E+00 1.114262086E+00 3.750543167E-01 1.425041233E-01 5.239273252E-02 d 3.831704967E+02 1.632953097E+02 7.109510888E+01 3.050219071E+01 1.383384056E+01 6.247029693E+00 2.736928710E+00 1.154242483E+00 4.405784096E-01 Large component for kappa = -1 1 2 3 4 1 3.0879104E-05 9.8502229E-06 3.8105707E-06 9.8474337E-07 2 1.4105310E-04 4.5152288E-05 1.7472364E-05 4.5148561E-06 3 5.7082177E-04 1.8324111E-04 7.0951126E-05 1.8339800E-05 4 2.1570974E-03 6.9575384E-04 2.6944630E-04 6.9622507E-05 5 7.5930553E-03 2.4591451E-03 9.5341094E-04 2.4652763E-04 6 2.4529268E-02 8.0568840E-03 3.1267618E-03 8.0800905E-04 7 7.1109939E-02 2.3996044E-02 9.3542857E-03 2.4211382E-03 8 1.7584804E-01 6.3871385E-02 2.5101310E-02 6.4960742E-03 9 3.3207164E-01 1.4077172E-01 5.6585781E-02 1.4715089E-02 10 3.7273680E-01 2.1980040E-01 9.2246359E-02 2.4065165E-02 11 1.5345173E-01 8.4795437E-02 3.8632577E-02 1.0354209E-02 12 5.7505957E-03 -4.5709934E-01 -2.6880983E-01 -7.4128482E-02 13 2.5153930E-03 -5.9016706E-01 -5.2812424E-01 -1.5285264E-01 14 -1.5178629E-03 -1.2255814E-01 6.9156989E-02 2.6051497E-02 15 7.9610014E-04 -4.9931579E-03 7.8834761E-01 3.1390258E-01 16 -4.3365560E-04 5.3283409E-05 3.8982932E-01 3.2500397E-01 17 2.2017754E-04 -4.7328329E-04 -3.3428303E-03 -2.3987833E-01 18 -1.0861361E-04 2.6392300E-04 7.5919506E-03 -6.8775011E-01 19 2.9906430E-05 -7.1910779E-05 -2.0555129E-03 -3.0993523E-01 Small component for kappa = -1 1 2 3 4 1 -1.0542428E-04 -3.3542084E-05 -1.2972663E-05 -3.3526084E-06 2 -3.9263521E-04 -1.2504012E-04 -4.8350702E-05 -1.2491478E-05 3 -1.0989677E-03 -3.4977785E-04 -1.3530088E-04 -3.4971211E-05 4 -2.6699438E-03 -8.5222949E-04 -3.2959569E-04 -8.5143337E-05 5 -5.8472099E-03 -1.8712267E-03 -7.2443300E-04 -1.8729114E-04 6 -1.1717366E-02 -3.8022958E-03 -1.4733609E-03 -3.8064967E-04 7 -2.1304971E-02 -7.1037905E-03 -2.7652440E-03 -7.1559113E-04 8 -3.3572871E-02 -1.2059153E-02 -4.7328370E-03 -1.2245892E-03 9 -4.1060154E-02 -1.7228066E-02 -6.9170307E-03 -1.7984925E-03 10 -3.0291200E-02 -1.7702002E-02 -7.4227135E-03 -1.9362047E-03 11 -8.2530432E-03 -4.5523504E-03 -2.0760286E-03 -5.5639871E-04 12 -2.0242248E-04 1.5939240E-02 9.3603393E-03 2.5808053E-03 13 -5.9796298E-05 1.3885950E-02 1.2412620E-02 3.5922127E-03 14 2.4288546E-05 1.9378958E-03 -1.0897220E-03 -4.1039102E-04 15 -8.4476282E-06 5.2506488E-05 -8.2427181E-03 -3.2815811E-03 16 2.9918290E-06 -4.9718957E-07 -2.6472335E-03 -2.2066767E-03 17 -9.4159052E-07 2.0554289E-06 1.4035241E-05 1.0061976E-03 18 3.0386044E-07 -7.5608175E-07 -2.0741674E-05 1.8781711E-03 19 -5.3530374E-08 1.3504044E-07 3.5594922E-06 5.3636765E-04 Large component for kappa = 1 1 2 3 1 1.0919300E-04 4.2165116E-05 8.2654700E-06 2 4.0463924E-04 1.5634184E-04 3.0587036E-05 3 1.5813083E-03 6.1303913E-04 1.2053182E-04 4 6.4043042E-03 2.4911945E-03 4.8656438E-04 5 2.3838189E-02 9.3889159E-03 1.8521159E-03 6 7.5254908E-02 3.0259291E-02 5.9241302E-03 7 1.8668706E-01 7.8269153E-02 1.5575618E-02 8 3.3233033E-01 1.4630124E-01 2.8817730E-02 9 3.6176643E-01 1.6468002E-01 3.3595657E-02 10 1.7782069E-01 -3.0241502E-02 -1.1563432E-02 11 2.5983901E-02 -3.8077140E-01 -8.7300027E-02 12 1.2962307E-03 -4.8905172E-01 -1.3276533E-01 13 4.0493696E-04 -2.2236370E-01 -3.8780436E-02 14 -1.7454985E-06 -1.5805208E-02 3.0429221E-01 15 2.4887845E-06 1.5111035E-03 5.5254244E-01 16 -2.9329973E-06 -6.0157034E-04 2.9669216E-01 Small component for kappa = 1 1 2 3 1 -2.8598780E-05 -1.1065367E-05 -2.1771963E-06 2 -1.4391162E-04 -5.5631635E-05 -1.0852437E-05 3 -5.3245554E-04 -2.0663393E-04 -4.0697774E-05 4 -1.6115978E-03 -6.2695173E-04 -1.2236204E-04 5 -4.1020752E-03 -1.6159268E-03 -3.1887691E-04 6 -8.7376880E-03 -3.5135170E-03 -6.8777059E-04 7 -1.4788640E-02 -6.2018863E-03 -1.2343109E-03 8 -1.8209350E-02 -8.0199859E-03 -1.5797265E-03 9 -1.3871377E-02 -6.3217203E-03 -1.2899084E-03 10 -4.7787294E-03 8.2402358E-04 3.1381724E-04 11 -4.6054720E-04 7.1334360E-03 1.6352094E-03 12 -2.3065836E-06 6.2629270E-03 1.7000041E-03 13 6.5676818E-06 1.9161166E-03 3.3430570E-04 14 5.6294765E-06 7.9455490E-05 -1.5201724E-03 15 1.5556989E-06 -4.5211087E-06 -1.7017062E-03 16 1.8147224E-06 1.2770096E-06 -5.5399864E-04 Large component for kappa = -2 1 2 3 1 7.7089044E-06 2.9848917E-06 5.8618128E-07 2 1.0980687E-04 4.2445770E-05 8.2493675E-06 3 8.7888211E-04 3.4108537E-04 6.6964966E-05 4 4.8906620E-03 1.9021010E-03 3.7010202E-04 5 2.0815473E-02 8.1960081E-03 1.6114687E-03 6 6.9899355E-02 2.8084342E-02 5.4818473E-03 7 1.7956132E-01 7.5194127E-02 1.4903176E-02 8 3.2813362E-01 1.4433308E-01 2.8364223E-02 9 3.6700799E-01 1.6839244E-01 3.4162035E-02 10 1.8707677E-01 -1.7573657E-02 -8.4537483E-03 11 2.8861723E-02 -3.6938202E-01 -8.4458906E-02 12 1.3735483E-03 -4.9330839E-01 -1.3204721E-01 13 4.5772993E-04 -2.3570080E-01 -4.7075696E-02 14 -1.0527775E-05 -1.8359461E-02 2.9092680E-01 15 6.8804166E-06 1.9369078E-03 5.5195285E-01 16 -4.4987386E-06 -7.5052814E-04 3.1257908E-01 Small component for kappa = -2 1 2 3 1 -1.4144795E-05 -5.4724432E-06 -1.0764567E-06 2 -9.9004668E-05 -3.8207472E-05 -7.4191661E-06 3 -4.3165763E-04 -1.6727937E-04 -3.2846488E-05 4 -1.4189919E-03 -5.5104683E-04 -1.0718705E-04 5 -3.7836707E-03 -1.4877822E-03 -2.9250098E-04 6 -8.3026065E-03 -3.3315743E-03 -6.5018454E-04 7 -1.4377462E-02 -6.0142260E-03 -1.1918839E-03 8 -1.8087873E-02 -7.9487455E-03 -1.5619205E-03 9 -1.4142586E-02 -6.4845405E-03 -1.3154671E-03 10 -5.0720857E-03 4.7294168E-04 2.2820496E-04 11 -5.4108561E-04 6.9170696E-03 1.5814319E-03 12 -1.7611339E-05 6.3160777E-03 1.6905072E-03 13 -3.9368562E-06 2.0301230E-03 4.0545940E-04 14 5.0197661E-08 9.1741875E-05 -1.4535950E-03 15 -2.0013832E-08 -5.9654285E-06 -1.6999508E-03 16 8.0060114E-09 1.4014453E-06 -5.8373693E-04 Large component for kappa = 2 1 1 8.8560848E-04 2 3.1412870E-03 3 1.7812246E-02 4 6.3854175E-02 5 1.6962672E-01 6 3.1380889E-01 7 3.7497464E-01 8 2.8575841E-01 9 9.7701273E-02 Small component for kappa = 2 1 1 -1.5295833E-04 2 -3.7899725E-04 3 -1.4291217E-03 4 -3.3879332E-03 5 -6.0756437E-03 6 -7.5642729E-03 7 -5.9851647E-03 8 -2.9627781E-03 9 -6.2554360E-04 Large component for kappa = -3 1 1 7.8658310E-04 2 3.0016770E-03 3 1.7259156E-02 4 6.2767006E-02 5 1.6766933E-01 6 3.1176813E-01 7 3.7497065E-01 8 2.8873047E-01 9 1.0065127E-01 Small component for kappa = -3 1 1 -1.4563181E-04 2 -3.6713691E-04 3 -1.3982500E-03 4 -3.3399504E-03 5 -6.0157382E-03 6 -7.5207287E-03 7 -5.9880825E-03 8 -2.9945539E-03 9 -6.4495087E-04 As. Basis set. ATOMIC WEIGHT = 75.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.259441912230D+03 Family set (19,16,9:9) -2.259439110959E+03 2.8 mH s 1.360769832E+07 1.701060334E+06 3.283581855E+05 8.079682735E+04 2.347232877E+04 7.698577279E+03 2.770049241E+03 1.070817265E+03 4.373969290E+02 1.864320638E+02 8.144574940E+01 3.483795223E+01 1.585458340E+01 7.211320624E+00 3.198624188E+00 1.376324184E+00 5.368644957E-01 2.309168219E-01 9.282025950E-02 p- 1.255212513E+05 1.951718988E+04 4.819494432E+03 1.541545691E+03 5.782567557E+02 2.408349426E+02 1.079492816E+02 5.080968873E+01 2.474519399E+01 1.224524879E+01 5.871350986E+00 2.763695414E+00 1.270069826E+00 4.519227310E-01 1.755872880E-01 6.531317450E-02 d 4.373969290E+02 1.864320638E+02 8.144574940E+01 3.483795223E+01 1.585458340E+01 7.211320624E+00 3.198624188E+00 1.376324184E+00 5.368644957E-01 Large component for kappa = -1 1 2 3 4 1 3.0801959E-05 9.8722106E-06 3.8590984E-06 1.0715117E-06 2 1.3761749E-04 4.4258565E-05 1.7306710E-05 4.8051813E-06 3 5.4573143E-04 1.7606272E-04 6.8886172E-05 1.9130625E-05 4 2.0312911E-03 6.5836851E-04 2.5767122E-04 7.1544493E-05 5 7.0848336E-03 2.3064986E-03 9.0358606E-04 2.5101065E-04 6 2.2801677E-02 7.5199294E-03 2.9492593E-03 8.1903011E-04 7 6.6168690E-02 2.2393286E-02 8.8180338E-03 2.4517510E-03 8 1.6505057E-01 5.9802598E-02 2.3736164E-02 6.6018189E-03 9 3.1911519E-01 1.3373753E-01 5.4202566E-02 1.5137338E-02 10 3.7847362E-01 2.1665600E-01 9.1553645E-02 2.5677740E-02 11 1.7453763E-01 1.1109247E-01 5.0723265E-02 1.4503415E-02 12 1.0044151E-02 -4.0923928E-01 -2.3819607E-01 -7.0400982E-02 13 2.1911845E-03 -6.1470414E-01 -5.3653700E-01 -1.6714116E-01 14 -1.4230582E-03 -1.5329675E-01 -1.2365465E-02 1.8317677E-04 15 7.8707266E-04 -5.5848959E-03 7.7145781E-01 3.2568061E-01 16 -4.4554188E-04 -5.4928037E-04 4.4803044E-01 3.7865301E-01 17 2.2696798E-04 -2.2001821E-04 4.6137827E-03 -2.3491115E-01 18 -1.1006175E-04 1.4909851E-04 6.9445633E-03 -7.0869374E-01 19 2.9650262E-05 -3.6460189E-05 -1.8003483E-03 -3.1113652E-01 Small component for kappa = -1 1 2 3 4 1 -1.0303630E-04 -3.2940795E-05 -1.2873422E-05 -3.5744761E-06 2 -3.8475619E-04 -1.2309866E-04 -4.8101380E-05 -1.3353135E-05 3 -1.0774781E-03 -3.4461456E-04 -1.3469469E-04 -3.7402997E-05 4 -2.6212713E-03 -8.4041533E-04 -3.2845644E-04 -9.1176340E-05 5 -5.7489397E-03 -1.8483107E-03 -7.2297835E-04 -2.0080117E-04 6 -1.1548630E-02 -3.7600146E-03 -1.4722491E-03 -4.0875005E-04 7 -2.1092734E-02 -7.0479175E-03 -2.7710033E-03 -7.7028434E-04 8 -3.3596389E-02 -1.2028390E-02 -4.7672223E-03 -1.3256378E-03 9 -4.2122581E-02 -1.7459337E-02 -7.0670803E-03 -1.9732991E-03 10 -3.2864287E-02 -1.8630132E-02 -7.8649322E-03 -2.2055515E-03 11 -1.0051903E-02 -6.3708491E-03 -2.9101190E-03 -8.3209074E-04 12 -3.7829238E-04 1.5244347E-02 8.8589585E-03 2.6177985E-03 13 -5.5871839E-05 1.5483605E-02 1.3498516E-02 4.2045793E-03 14 2.4539331E-05 2.6046484E-03 2.1315572E-04 -1.7011683E-06 15 -9.0664765E-06 6.3479164E-05 -8.7198074E-03 -3.6805504E-03 16 3.3741973E-06 3.9180654E-06 -3.3223436E-03 -2.8073905E-03 17 -1.0799315E-06 1.1005040E-06 -2.1354361E-05 1.0877043E-03 18 3.4650198E-07 -4.9378866E-07 -2.1101156E-05 2.1522206E-03 19 -6.0222986E-08 8.2279047E-08 3.4693284E-06 5.9906361E-04 Large component for kappa = 1 1 2 3 1 1.0947933E-04 4.2900005E-05 9.4984389E-06 2 3.9933271E-04 1.5657127E-04 3.4605028E-05 3 1.5224934E-03 5.9890399E-04 1.3298533E-04 4 6.0762058E-03 2.3982087E-03 5.2917297E-04 5 2.2587072E-02 9.0235615E-03 2.0105753E-03 6 7.1783838E-02 2.9260476E-02 6.4724892E-03 7 1.8041032E-01 7.6647752E-02 1.7233032E-02 8 3.2698145E-01 1.4587096E-01 3.2490716E-02 9 3.6544088E-01 1.6937630E-01 3.9057655E-02 10 1.8736611E-01 -1.8357107E-02 -1.0371867E-02 11 2.9209906E-02 -3.7376824E-01 -9.7960111E-02 12 1.3043429E-03 -4.9488467E-01 -1.5459526E-01 13 4.4505449E-04 -2.2679015E-01 -4.3224010E-02 14 -2.4261367E-05 -1.6859690E-02 3.3626034E-01 15 8.2596733E-06 1.1456415E-03 5.5084597E-01 16 -6.1669134E-06 -5.8984963E-04 2.6919056E-01 Small component for kappa = 1 1 2 3 1 -2.8272092E-05 -1.1100809E-05 -2.4668167E-06 2 -1.4124895E-04 -5.5414341E-05 -1.2211789E-05 3 -5.2372099E-04 -2.0625439E-04 -4.5883298E-05 4 -1.5929721E-03 -6.2881397E-04 -1.3864010E-04 5 -4.0818708E-03 -1.6310442E-03 -3.6355620E-04 6 -8.7747294E-03 -3.5769396E-03 -7.9110004E-04 7 -1.5051849E-02 -6.3966285E-03 -1.4383470E-03 8 -1.8869270E-02 -8.4219340E-03 -1.8758548E-03 9 -1.4757997E-02 -6.8482936E-03 -1.5795138E-03 10 -5.3065410E-03 5.2992111E-04 2.9693250E-04 11 -5.4798976E-04 7.3912167E-03 1.9367443E-03 12 -1.3264366E-06 6.7141101E-03 2.0970789E-03 13 7.0936585E-06 2.0864681E-03 3.9785289E-04 14 6.6389061E-06 9.3025631E-05 -1.8439703E-03 15 1.8973325E-06 -3.7546463E-06 -1.8831189E-03 16 2.2430967E-06 1.4169281E-06 -5.6118304E-04 Large component for kappa = -2 1 2 3 1 6.9075731E-06 2.7154478E-06 6.0167565E-07 2 9.8649538E-05 3.8715322E-05 8.4891876E-06 3 8.0063111E-04 3.1544777E-04 6.9876254E-05 4 4.5155441E-03 1.7826766E-03 3.9136460E-04 5 1.9457434E-02 7.7741279E-03 1.7246284E-03 6 6.6195668E-02 2.6971280E-02 5.9408934E-03 7 1.7282327E-01 7.3363692E-02 1.6409941E-02 8 3.2219272E-01 1.4365401E-01 3.1881971E-02 9 3.7056302E-01 1.7310168E-01 3.9659183E-02 10 1.9736749E-01 -4.9487837E-03 -6.6741450E-03 11 3.2567177E-02 -3.6125096E-01 -9.4277761E-02 12 1.3969521E-03 -4.9919823E-01 -1.5358089E-01 13 5.0766264E-04 -2.4090095E-01 -5.3253723E-02 14 -3.7186339E-05 -1.9656591E-02 3.2104220E-01 15 1.4207416E-05 1.5301516E-03 5.5129568E-01 16 -8.3274593E-06 -7.3792110E-04 2.8695433E-01 Small component for kappa = -2 1 2 3 1 -1.3203506E-05 -5.1862202E-06 -1.1512276E-06 2 -9.3977344E-05 -3.6817124E-05 -8.0650927E-06 3 -4.1646145E-04 -1.6383053E-04 -3.6296381E-05 4 -1.3864400E-03 -5.4645357E-04 -1.1992533E-04 5 -3.7376916E-03 -1.4911834E-03 -3.3077835E-04 6 -8.2987195E-03 -3.3766024E-03 -7.4360732E-04 7 -1.4590477E-02 -6.1863268E-03 -1.3836016E-03 8 -1.8715456E-02 -8.3360951E-03 -1.8498579E-03 9 -1.5044514E-02 -7.0224780E-03 -1.6088228E-03 10 -5.6406824E-03 1.3779817E-04 1.8954514E-04 11 -6.4451252E-04 7.1402338E-03 1.8632206E-03 12 -1.8980951E-05 6.7710723E-03 2.0829276E-03 13 -4.6602341E-06 2.2152737E-03 4.8970133E-04 14 2.0040506E-07 1.0782167E-04 -1.7607835E-03 15 -4.6846755E-08 -5.2308776E-06 -1.8847433E-03 16 1.6790643E-08 1.5383526E-06 -5.9832251E-04 Large component for kappa = 2 1 1 8.3037296E-04 2 2.8637633E-03 3 1.6724903E-02 4 6.1232262E-02 5 1.6481368E-01 6 3.1178951E-01 7 3.7820205E-01 8 2.8544503E-01 9 9.2593087E-02 Small component for kappa = 2 1 1 -1.5155874E-04 2 -3.6795317E-04 3 -1.4333327E-03 4 -3.4694647E-03 5 -6.3175328E-03 6 -8.0736357E-03 7 -6.5255138E-03 8 -3.2315766E-03 9 -6.5428597E-04 Large component for kappa = -3 1 1 7.2820488E-04 2 2.7232533E-03 3 1.6156919E-02 4 6.0113412E-02 5 1.6282789E-01 6 3.0972264E-01 7 3.7824623E-01 8 2.8850076E-01 9 9.5315442E-02 Small component for kappa = -3 1 1 -1.4372471E-04 2 -3.5546240E-04 3 -1.4000949E-03 4 -3.4174977E-03 5 -6.2533791E-03 6 -8.0269868E-03 7 -6.5299616E-03 8 -3.2673909E-03 9 -6.7421149E-04 Se. Basis set. ATOMIC WEIGHT = 80.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.428588284865D+03 Family set (19,16,9:9) -2.428585445554E+03 2.8 mH s 1.537893264E+07 1.954263973E+06 3.796406006E+05 9.360648952E+04 2.718331909E+04 8.900624834E+03 3.196474730E+03 1.233775211E+03 5.034591596E+02 2.145987729E+02 9.409033103E+01 4.035240844E+01 1.841021513E+01 8.395510853E+00 3.747509957E+00 1.629319264E+00 6.415915546E-01 2.789203867E-01 1.120174918E-01 p- 1.437879879E+05 2.217795796E+04 5.417052111E+03 1.717342772E+03 6.401680712E+02 2.654421216E+02 1.186091691E+02 5.572117991E+01 2.710866998E+01 1.341560960E+01 6.444731024E+00 3.052600729E+00 1.422460622E+00 5.309172262E-01 2.095028204E-01 7.859904436E-02 d 5.034591596E+02 2.145987729E+02 9.409033103E+01 4.035240844E+01 1.841021513E+01 8.395510853E+00 3.747509957E+00 1.629319264E+00 6.415915546E-01 Large component for kappa = -1 1 2 3 4 1 3.0679350E-05 9.8784397E-06 3.9012213E-06 1.1458384E-06 2 1.3381334E-04 4.3227462E-05 1.7078345E-05 5.0162994E-06 3 5.1828896E-04 1.6802923E-04 6.6417108E-05 1.9510481E-05 4 1.8936703E-03 6.1655581E-04 2.4382822E-04 7.1626361E-05 5 6.5331426E-03 2.1379640E-03 8.4610299E-04 2.4860116E-04 6 2.0937879E-02 6.9299815E-03 2.7463218E-03 8.0697269E-04 7 6.0844613E-02 2.0650306E-02 8.2113697E-03 2.4144604E-03 8 1.5330557E-01 5.5347649E-02 2.2183502E-02 6.5289164E-03 9 3.0401587E-01 1.2586617E-01 5.1403084E-02 1.5175949E-02 10 3.8212266E-01 2.1133621E-01 8.9883720E-02 2.6682826E-02 11 1.9911942E-01 1.3823504E-01 6.3118590E-02 1.8991176E-02 12 1.6784240E-02 -3.4724622E-01 -1.9894572E-01 -6.1931750E-02 13 1.5303843E-03 -6.3806315E-01 -5.3866917E-01 -1.7751290E-01 14 -1.0832600E-03 -1.9604724E-01 -1.0643955E-01 -3.3517678E-02 15 6.3151010E-04 -6.4176420E-03 7.4637043E-01 3.2768011E-01 16 -3.7816047E-04 -1.6771944E-03 5.1172003E-01 4.3250311E-01 17 1.9388313E-04 3.1435923E-04 1.4527010E-02 -2.2141557E-01 18 -9.3380300E-05 -9.9202923E-05 6.2609125E-03 -7.2844608E-01 19 2.4872994E-05 3.3796527E-05 -1.5526499E-03 -3.1607187E-01 Small component for kappa = -1 1 2 3 4 1 -1.0029250E-04 -3.2216864E-05 -1.2719464E-05 -3.7357692E-06 2 -3.7518815E-04 -1.2056336E-04 -4.7599737E-05 -1.3979470E-05 3 -1.0482458E-03 -3.3690634E-04 -1.3302396E-04 -3.9071034E-05 4 -2.5494793E-03 -8.2076318E-04 -3.2411913E-04 -9.5190947E-05 5 -5.5988825E-03 -1.8085217E-03 -7.1455169E-04 -2.0990000E-04 6 -1.1281416E-02 -3.6833398E-03 -1.4571839E-03 -4.2806419E-04 7 -2.0715320E-02 -6.9361793E-03 -2.7534472E-03 -8.0942167E-04 8 -3.3401850E-02 -1.1905712E-02 -4.7643729E-03 -1.4018969E-03 9 -4.3005414E-02 -1.7595544E-02 -7.1759311E-03 -2.1181479E-03 10 -3.5594763E-02 -1.9479120E-02 -8.2756512E-03 -2.4563251E-03 11 -1.2330738E-02 -8.5074991E-03 -3.8847169E-03 -1.1688097E-03 12 -6.8107125E-04 1.3911847E-02 7.9561169E-03 2.4761056E-03 13 -4.2154891E-05 1.7318003E-02 1.4601161E-02 4.8110269E-03 14 2.0242365E-05 3.5947174E-03 1.9531503E-03 6.1548861E-04 15 -7.9206375E-06 7.8850259E-05 -9.1311904E-03 -4.0080932E-03 16 3.1372537E-06 1.3405492E-05 -4.1287384E-03 -3.4889237E-03 17 -1.0188815E-06 -1.5212683E-06 -7.3543761E-05 1.1207350E-03 18 3.2813714E-07 2.9521630E-07 -2.0906225E-05 2.4313045E-03 19 -5.6924724E-08 -6.0924684E-08 3.2864876E-06 6.6854402E-04 Large component for kappa = 1 1 2 3 1 1.1096586E-04 4.4102350E-05 1.0677712E-05 2 3.9959099E-04 1.5890963E-04 3.8414451E-05 3 1.4910442E-03 5.9484787E-04 1.4440926E-04 4 5.8663327E-03 2.3483613E-03 5.6682536E-04 5 2.1754177E-02 8.8121352E-03 2.1468211E-03 6 6.9458593E-02 2.8700107E-02 6.9456877E-03 7 1.7624054E-01 7.5877298E-02 1.8657257E-02 8 3.2357234E-01 1.4633434E-01 3.5691818E-02 9 3.6792847E-01 1.7321428E-01 4.3683740E-02 10 1.9351366E-01 -1.1422430E-02 -9.6917422E-03 11 3.1322020E-02 -3.7186880E-01 -1.0790270E-01 12 1.2953081E-03 -4.9879922E-01 -1.7355523E-01 13 4.6273003E-04 -2.2570169E-01 -4.3533249E-02 14 -4.2727222E-05 -1.7248230E-02 3.6168543E-01 15 1.0730189E-05 6.8143473E-04 5.4745341E-01 16 -8.6725826E-06 -5.6411677E-04 2.4932495E-01 Small component for kappa = 1 1 2 3 1 -2.8369119E-05 -1.1297641E-05 -2.7447871E-06 2 -1.4057925E-04 -5.5945851E-05 -1.3486041E-05 3 -5.2169184E-04 -2.0839081E-04 -5.0686096E-05 4 -1.5928018E-03 -6.3773833E-04 -1.5380659E-04 5 -4.1030829E-03 -1.6624526E-03 -4.0516875E-04 6 -8.8829603E-03 -3.6706396E-03 -8.8817922E-04 7 -1.5389303E-02 -6.6275528E-03 -1.6298299E-03 8 -1.9540428E-02 -8.8416244E-03 -2.1565170E-03 9 -1.5546221E-02 -7.3280492E-03 -1.8484974E-03 10 -5.7347641E-03 3.4805627E-04 2.9063204E-04 11 -6.1583283E-04 7.7044474E-03 2.2350039E-03 12 3.2043119E-08 7.1122696E-03 2.4742619E-03 13 7.7882355E-06 2.1975719E-03 4.2414354E-04 14 7.6884748E-06 1.0316365E-04 -2.1497201E-03 15 2.2764850E-06 -2.3518449E-06 -2.0442718E-03 16 2.6988088E-06 1.5120794E-06 -5.7015531E-04 Large component for kappa = -2 1 2 3 1 6.3429862E-06 2.5301916E-06 6.1238324E-07 2 9.0590623E-05 3.6079489E-05 8.6443262E-06 3 7.4387326E-04 2.9739627E-04 7.1961183E-05 4 4.2456268E-03 1.7007256E-03 4.0798573E-04 5 1.8492313E-02 7.4946961E-03 1.8162327E-03 6 6.3600102E-02 2.6277525E-02 6.3256797E-03 7 1.6817346E-01 7.2369127E-02 1.7686838E-02 8 3.1825276E-01 1.4389034E-01 3.4929720E-02 9 3.7305584E-01 1.7707206E-01 4.4338805E-02 10 2.0423606E-01 2.8609759E-03 -5.4082280E-03 11 3.5092468E-02 -3.5830359E-01 -1.0336684E-01 12 1.3995701E-03 -5.0348063E-01 -1.7237460E-01 13 5.3396937E-04 -2.4049852E-01 -5.5309937E-02 14 -5.9683967E-05 -2.0200177E-02 3.4494196E-01 15 1.8002641E-05 1.0000163E-03 5.4884549E-01 16 -1.1401255E-05 -7.0761326E-04 2.6877938E-01 Small component for kappa = -2 1 2 3 1 -1.2534744E-05 -4.9958547E-06 -1.2114736E-06 2 -9.0499013E-05 -3.5976062E-05 -8.6105085E-06 3 -4.0696525E-04 -1.6243174E-04 -3.9309599E-05 4 -1.3703833E-03 -5.4798722E-04 -1.3140589E-04 5 -3.7299985E-03 -1.5093243E-03 -3.6572451E-04 6 -8.3623148E-03 -3.4498624E-03 -8.3028536E-04 7 -1.4875762E-02 -6.3931733E-03 -1.5622771E-03 8 -1.9356399E-02 -8.7419393E-03 -2.1218387E-03 9 -1.5852385E-02 -7.5182155E-03 -1.8824352E-03 10 -6.1099651E-03 -8.9459968E-05 1.6036309E-04 11 -7.2767017E-04 7.4194799E-03 2.1401672E-03 12 -1.9991831E-05 7.1772609E-03 2.4569444E-03 13 -5.1857504E-06 2.3405401E-03 5.3827790E-04 14 3.4999060E-07 1.2009859E-04 -2.0505512E-03 15 -6.4930185E-08 -3.7334916E-06 -2.0495878E-03 16 2.5325318E-08 1.6180953E-06 -6.1479066E-04 Large component for kappa = 2 1 1 7.5567891E-04 2 2.5596010E-03 3 1.5197123E-02 4 5.6662254E-02 5 1.5701507E-01 6 3.0793812E-01 7 3.8343946E-01 8 2.9020018E-01 9 9.0274707E-02 Small component for kappa = 2 1 1 -1.4598509E-04 2 -3.5145824E-04 3 -1.3963101E-03 4 -3.4520265E-03 5 -6.4827086E-03 6 -8.6021423E-03 7 -7.1604414E-03 8 -3.5744582E-03 9 -6.9720845E-04 Large component for kappa = -3 1 1 6.5237657E-04 2 2.4202516E-03 3 1.4625223E-02 4 5.5531063E-02 5 1.5499357E-01 6 3.0578229E-01 7 3.8345369E-01 8 2.9336840E-01 9 9.2892566E-02 Small component for kappa = -3 1 1 -1.3776986E-04 2 -3.3845501E-04 3 -1.3611274E-03 4 -3.3963601E-03 5 -6.4132498E-03 6 -8.5503336E-03 7 -7.1652733E-03 8 -3.6150386E-03 9 -7.1831693E-04 Br. Basis set. ATOMIC WEIGHT = 79.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.605023497175D+03 Family set (19,16,9:9) -2.605020578042E+03 2.9 mH s 1.702896495E+07 2.186438810E+06 4.262568712E+05 1.051036704E+05 3.048782133E+04 9.970051978E+03 3.574643520E+03 1.376855293E+03 5.607329304E+02 2.387342182E+02 1.047731426E+02 4.506842659E+01 2.061377811E+01 9.444450620E+00 4.252520052E+00 1.872619964E+00 7.460375558E-01 3.270168177E-01 1.315808291E-01 p 1.613080883E+05 2.471452359E+04 5.979868152E+03 1.880772452E+03 6.970986731E+02 2.878652104E+02 1.282459544E+02 6.012998819E+01 2.921710452E+01 1.444956181E+01 6.948492071E+00 3.307027825E+00 1.558786612E+00 6.085795646E-01 2.431966580E-01 9.204012326E-02 d- 5.607329304E+02 2.387342182E+02 1.047731426E+02 4.506842659E+01 2.061377811E+01 9.444450620E+00 4.252520052E+00 1.872619964E+00 7.460375558E-01 Large component for kappa = -1 1 2 3 4 1 3.1172380E-05 1.0082317E-05 4.0214225E-06 1.2362505E-06 2 1.3345196E-04 4.3302383E-05 1.7278679E-05 5.3120677E-06 3 5.0743416E-04 1.6528637E-04 6.5985676E-05 2.0287901E-05 4 1.8270823E-03 5.9765352E-04 2.3872453E-04 7.3403585E-05 5 6.2400829E-03 2.0523725E-03 8.2037148E-04 2.5227942E-04 6 1.9893074E-02 6.6123322E-03 2.6467070E-03 8.1407068E-04 7 5.7818299E-02 1.9695977E-02 7.9091393E-03 2.4339252E-03 8 1.4662863E-01 5.2945567E-02 2.1424937E-02 6.6007819E-03 9 2.9516505E-01 1.2159936E-01 5.0099195E-02 1.5478276E-02 10 3.8315923E-01 2.0820812E-01 8.9233797E-02 2.7733304E-02 11 2.1339486E-01 1.5174290E-01 6.9695369E-02 2.1921488E-02 12 2.1493791E-02 -3.1161897E-01 -1.7839282E-01 -5.8057068E-02 13 1.1175536E-03 -6.4556458E-01 -5.3702892E-01 -1.8534722E-01 14 -8.6285004E-04 -2.2334078E-01 -1.6175547E-01 -5.6154825E-02 15 5.3178855E-04 -8.0617749E-03 7.2298495E-01 3.3076817E-01 16 -3.3562837E-04 -2.2099676E-03 5.5298655E-01 4.7482389E-01 17 1.7255394E-04 5.7538157E-04 2.3727019E-02 -2.1758253E-01 18 -8.2098595E-05 -2.1005932E-04 5.3819319E-03 -7.4349020E-01 19 2.1732923E-05 6.6799184E-05 -1.2278798E-03 -3.1622832E-01 Small component for kappa = -1 1 2 3 4 1 -9.9661880E-05 -3.2160734E-05 -1.2823815E-05 -3.9420773E-06 2 -3.7326571E-04 -1.2047145E-04 -4.8037986E-05 -1.4766989E-05 3 -1.0418575E-03 -3.3640282E-04 -1.3414792E-04 -4.1237996E-05 4 -2.5352684E-03 -8.1966132E-04 -3.2691324E-04 -1.0049715E-04 5 -5.5697823E-03 -1.8072144E-03 -7.2112697E-04 -2.2170150E-04 6 -1.1237133E-02 -3.6817940E-03 -1.4710170E-03 -4.5232829E-04 7 -2.0712087E-02 -6.9553068E-03 -2.7879443E-03 -8.5771428E-04 8 -3.3668632E-02 -1.1992731E-02 -4.8448130E-03 -1.4922546E-03 9 -4.4027431E-02 -1.7910915E-02 -7.3682612E-03 -2.2759226E-03 10 -3.7645898E-02 -2.0226574E-02 -8.6583657E-03 -2.6904997E-03 11 -1.3951599E-02 -9.8491077E-03 -4.5230813E-03 -1.4225993E-03 12 -9.2251377E-04 1.3186332E-02 7.5336911E-03 2.4510729E-03 13 -3.2664769E-05 1.8540212E-02 1.5401263E-02 5.3146969E-03 14 1.7179559E-05 4.3440028E-03 3.1463286E-03 1.0926595E-03 15 -7.1465851E-06 1.0542380E-04 -9.4219900E-03 -4.3096294E-03 16 3.0032289E-06 1.9005202E-05 -4.7833082E-03 -4.1063457E-03 17 -9.8653393E-07 -3.0771794E-06 -1.2954035E-04 1.1875752E-03 18 3.1657122E-07 7.2607927E-07 -1.9458917E-05 2.6869743E-03 19 -5.5056506E-08 -1.4340910E-07 2.8170319E-06 7.2493514E-04 Large component for kappa = 1 1 2 3 1 1.1405235E-04 4.5945617E-05 1.1921736E-05 2 4.0670106E-04 1.6394420E-04 4.2484188E-05 3 1.4911073E-03 6.0292700E-04 1.5682743E-04 4 5.7914616E-03 2.3502033E-03 6.0825337E-04 5 2.1407231E-02 8.7886101E-03 2.2940366E-03 6 6.8518301E-02 2.8696572E-02 7.4483993E-03 7 1.7478228E-01 7.6261293E-02 2.0095536E-02 8 3.2289175E-01 1.4811224E-01 3.8785254E-02 9 3.6921656E-01 1.7612204E-01 4.7574115E-02 10 1.9515972E-01 -1.0876042E-02 -1.0456678E-02 11 3.1736948E-02 -3.7699188E-01 -1.1880986E-01 12 1.2607816E-03 -5.0075192E-01 -1.9036370E-01 13 4.4155212E-04 -2.1707555E-01 -3.7546949E-02 14 -5.2218277E-05 -1.6497112E-02 3.8505647E-01 15 7.9720646E-06 8.1424386E-05 5.4181207E-01 16 -9.7981691E-06 -5.0429271E-04 2.3185970E-01 Small component for kappa = 1 1 2 3 1 -2.8996057E-05 -1.1703940E-05 -3.0464156E-06 2 -1.4247372E-04 -5.7482325E-05 -1.4857537E-05 3 -5.2857574E-04 -2.1401706E-04 -5.5769671E-05 4 -1.6178748E-03 -6.5671009E-04 -1.6983059E-04 5 -4.1826693E-03 -1.7176074E-03 -4.4851271E-04 6 -9.0969305E-03 -3.8102227E-03 -9.8880916E-04 7 -1.5848056E-02 -6.9169935E-03 -1.8229167E-03 8 -2.0243140E-02 -9.2907451E-03 -2.4329195E-03 9 -1.6190096E-02 -7.7332128E-03 -2.0893896E-03 10 -5.9991679E-03 3.4474991E-04 3.2545376E-04 11 -6.4625114E-04 8.1101551E-03 2.5552270E-03 12 1.9308157E-06 7.4318796E-03 2.8247341E-03 13 8.7659115E-06 2.2126554E-03 3.8312381E-04 14 8.6916626E-06 1.0569404E-04 -2.4502642E-03 15 2.6852135E-06 -1.0361995E-07 -2.1798129E-03 16 3.1762822E-06 1.5054710E-06 -5.7372446E-04 Large component for kappa = -2 1 2 3 1 6.0046048E-06 2.4287690E-06 6.2922960E-07 2 8.5614739E-05 3.4583138E-05 8.8760687E-06 3 7.0964605E-04 2.8769716E-04 7.4520739E-05 4 4.0908967E-03 1.6619674E-03 4.2709143E-04 5 1.7974388E-02 7.3860663E-03 1.9161735E-03 6 6.2329796E-02 2.6111876E-02 6.7349144E-03 7 1.6620210E-01 7.2507504E-02 1.8975202E-02 8 3.1714241E-01 1.4548193E-01 3.7875455E-02 9 3.7456820E-01 1.8030717E-01 4.8336721E-02 10 2.0657724E-01 4.4790841E-03 -5.5413202E-03 11 3.5790470E-02 -3.6253210E-01 -1.1340215E-01 12 1.3669097E-03 -5.0631260E-01 -1.8928535E-01 13 5.1879188E-04 -2.3239070E-01 -5.1193912E-02 14 -7.2710588E-05 -1.9446660E-02 3.6712646E-01 15 1.6150527E-05 3.0259012E-04 5.4422136E-01 16 -1.3013431E-05 -6.3652726E-04 2.5284134E-01 Small component for kappa = -2 1 2 3 1 -1.2167386E-05 -4.9171044E-06 -1.2763233E-06 2 -8.8893610E-05 -3.5837437E-05 -9.1881093E-06 3 -4.0483382E-04 -1.6383102E-04 -4.2441655E-05 4 -1.3766327E-03 -5.5821825E-04 -1.4339197E-04 5 -3.7761237E-03 -1.5490458E-03 -4.0181798E-04 6 -8.5265758E-03 -3.5662911E-03 -9.1961015E-04 7 -1.5280880E-02 -6.6572187E-03 -1.7419377E-03 8 -2.0034852E-02 -9.1796923E-03 -2.3895214E-03 9 -1.6524224E-02 -7.9473186E-03 -2.1303589E-03 10 -6.4142189E-03 -1.4341386E-04 1.7031955E-04 11 -7.7066849E-04 7.7947270E-03 2.4378794E-03 12 -2.0328891E-05 7.5124557E-03 2.8081464E-03 13 -5.2716100E-06 2.3675842E-03 5.2158278E-04 14 4.5660530E-07 1.2378647E-04 -2.3366056E-03 15 -6.2110237E-08 -1.2154670E-06 -2.1896577E-03 16 3.1284421E-08 1.5747848E-06 -6.2583524E-04 Large component for kappa = 2 1 1 7.2586664E-04 2 2.4536366E-03 3 1.4594785E-02 4 5.4928863E-02 5 1.5417009E-01 6 3.0658154E-01 7 3.8580622E-01 8 2.8966274E-01 9 8.6526934E-02 Small component for kappa = 2 1 1 -1.4625190E-04 2 -3.5417370E-04 3 -1.4120041E-03 4 -3.5337726E-03 5 -6.7328279E-03 6 -9.0820654E-03 7 -7.6740952E-03 8 -3.8247747E-03 9 -7.2042969E-04 Large component for kappa = -3 1 1 6.1797528E-04 2 2.3087353E-03 3 1.3999043E-02 4 5.3751097E-02 5 1.5207146E-01 6 3.0435572E-01 7 3.8586365E-01 8 2.9297159E-01 9 8.9051116E-02 Small component for kappa = -3 1 1 -1.3739184E-04 2 -3.4012152E-04 3 -1.3738865E-03 4 -3.4731593E-03 5 -6.6573127E-03 6 -9.0260003E-03 7 -7.6806920E-03 8 -3.8703533E-03 9 -7.4255875E-04 Kr. Basis set. ATOMIC WEIGHT = 84.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.788860637701D+03 Family set (19,16,9:9) -2.788857635865E+03 3.0 mH s 1.853588137E+07 2.419299994E+06 4.749490658E+05 1.173923464E+05 3.406544012E+04 1.113388537E+04 3.988280760E+03 1.534678611E+03 6.244755138E+02 2.657352502E+02 1.167095860E+02 5.030607106E+01 2.303608178E+01 1.058623817E+01 4.798113949E+00 2.133543175E+00 8.573163877E-01 3.784044753E-01 1.523860583E-01 p- 1.781093554E+05 2.713803752E+04 6.512317454E+03 2.033629176E+03 7.498245461E+02 3.084630936E+02 1.370314495E+02 6.411404076E+01 3.110703829E+01 1.536623568E+01 7.391254081E+00 3.530697225E+00 1.678108193E+00 6.833916553E-01 2.764665674E-01 1.055406957E-01 d- 6.244755138E+02 2.657352502E+02 1.167095860E+02 5.030607106E+01 2.303608178E+01 1.058623817E+01 4.798113949E+00 2.133543175E+00 8.573163877E-01 Large component for kappa = -1 1 2 3 4 1 3.1893268E-05 1.0360906E-05 4.1720583E-06 1.3321420E-06 2 1.3389856E-04 4.3636449E-05 1.7578714E-05 5.6133771E-06 3 4.9938942E-04 1.6341485E-04 6.5863777E-05 2.1033109E-05 4 1.7692569E-03 5.8138089E-04 2.3446085E-04 7.4884094E-05 5 5.9756460E-03 1.9751266E-03 7.9708810E-04 2.5458907E-04 6 1.8934081E-02 6.3202513E-03 2.5541546E-03 8.1605516E-04 7 5.4947872E-02 1.8787890E-02 7.6159118E-03 2.4341349E-03 8 1.3996543E-01 5.0553241E-02 2.0645791E-02 6.6074751E-03 9 2.8564045E-01 1.1709779E-01 4.8650585E-02 1.5608839E-02 10 3.8304330E-01 2.0445130E-01 8.8253250E-02 2.8494174E-02 11 2.2828808E-01 1.6443513E-01 7.5920798E-02 2.4776914E-02 12 2.7167060E-02 -2.7543404E-01 -1.5756548E-01 -5.3184187E-02 13 6.0129011E-04 -6.5040000E-01 -5.3315770E-01 -1.9115002E-01 14 -5.5583258E-04 -2.5174978E-01 -2.1447089E-01 -7.9151605E-02 15 3.7768880E-04 -1.0294166E-02 6.9742827E-01 3.2995095E-01 16 -2.6319457E-04 -2.7284704E-03 5.9192273E-01 5.1443751E-01 17 1.3650846E-04 8.3976969E-04 3.3344385E-02 -2.1065444E-01 18 -6.4164383E-05 -3.2080011E-04 4.5337035E-03 -7.5731744E-01 19 1.7019787E-05 9.9768824E-05 -9.0658717E-04 -3.1801915E-01 Small component for kappa = -1 1 2 3 4 1 -9.9432655E-05 -3.2230275E-05 -1.2974366E-05 -4.1424746E-06 2 -3.7270898E-04 -1.2080675E-04 -4.8632842E-05 -1.5528396E-05 3 -1.0375196E-03 -3.3651840E-04 -1.3547579E-04 -4.3254738E-05 4 -2.5225759E-03 -8.1895268E-04 -3.2975790E-04 -1.0529674E-04 5 -5.5412551E-03 -1.8058913E-03 -7.2746331E-04 -2.3228248E-04 6 -1.1190257E-02 -3.6791822E-03 -1.4839680E-03 -4.7399028E-04 7 -2.0679686E-02 -6.9647028E-03 -2.8177983E-03 -9.0032549E-04 8 -3.3842475E-02 -1.2047571E-02 -4.9113255E-03 -1.5713875E-03 9 -4.4919513E-02 -1.8169446E-02 -7.5366612E-03 -2.4174127E-03 10 -3.9704214E-02 -2.0937499E-02 -9.0261183E-03 -2.9136845E-03 11 -1.5759988E-02 -1.1258176E-02 -5.1964107E-03 -1.6957546E-03 12 -1.2329387E-03 1.2304660E-02 7.0232773E-03 2.3697885E-03 13 -1.8696840E-05 1.9745372E-02 1.6161210E-02 5.7931772E-03 14 1.1828611E-05 5.1847242E-03 4.4154419E-03 1.6298660E-03 15 -5.4517254E-06 1.4289445E-04 -9.6540688E-03 -4.5661464E-03 16 2.5392468E-06 2.5108442E-05 -5.4652730E-03 -4.7487582E-03 17 -8.4906473E-07 -4.8624078E-06 -1.9516523E-04 1.2325002E-03 18 2.7220973E-07 1.2193678E-06 -1.7632137E-05 2.9441560E-03 19 -4.8045287E-08 -2.3789256E-07 2.2383656E-06 7.8456480E-04 Large component for kappa = 1 1 2 3 1 1.1838013E-04 4.8322162E-05 1.3180961E-05 2 4.1885898E-04 1.7109489E-04 4.6621051E-05 3 1.5132649E-03 6.1998536E-04 1.6948151E-04 4 5.8089260E-03 2.3890316E-03 6.5036158E-04 5 2.1391790E-02 8.8992201E-03 2.4411650E-03 6 6.8526424E-02 2.9091467E-02 7.9450812E-03 7 1.7523862E-01 7.7505186E-02 2.1468589E-02 8 3.2427047E-01 1.5093992E-01 4.1640027E-02 9 3.6974834E-01 1.7843187E-01 5.0616606E-02 10 1.9354405E-01 -1.5166757E-02 -1.2593843E-02 11 3.0871012E-02 -3.8762743E-01 -1.3041251E-01 12 1.1993596E-03 -5.0123678E-01 -2.0457077E-01 13 3.9057192E-04 -2.0314805E-01 -2.4840716E-02 14 -4.4030052E-05 -1.4328941E-02 4.0666217E-01 15 1.3913555E-05 1.8897091E-04 5.3381620E-01 16 -4.7031819E-06 -1.3418596E-04 2.1574348E-01 Small component for kappa = 1 1 2 3 1 -3.0030487E-05 -1.2281863E-05 -3.3593473E-06 2 -1.4628138E-04 -5.9814711E-05 -1.6262360E-05 3 -5.4207469E-04 -2.2240376E-04 -6.0899899E-05 4 -1.6616987E-03 -6.8363139E-04 -1.8597309E-04 5 -4.3061217E-03 -1.7918898E-03 -4.9172086E-04 6 -9.3912401E-03 -3.9872147E-03 -1.0887727E-03 7 -1.6404228E-02 -7.2577027E-03 -2.0105988E-03 8 -2.0980062E-02 -9.7714884E-03 -2.6957136E-03 9 -1.6723520E-02 -8.0819551E-03 -2.2932401E-03 10 -6.1310842E-03 4.9307152E-04 4.0400074E-04 11 -6.4510997E-04 8.6005499E-03 2.8926556E-03 12 4.4205532E-06 7.6867315E-03 3.1365495E-03 13 9.9948897E-06 2.1486255E-03 2.6333342E-04 14 9.5664529E-06 9.7399944E-05 -2.7421540E-03 15 3.0545386E-06 -5.5626706E-07 -2.2898121E-03 16 3.6643613E-06 6.4958329E-07 -5.7161489E-04 Large component for kappa = -2 1 2 3 1 5.8131140E-06 2.3835206E-06 6.4800710E-07 2 8.2630403E-05 3.3843626E-05 9.1245804E-06 3 6.9011420E-04 2.8362801E-04 7.7101591E-05 4 4.0120383E-03 1.6526704E-03 4.4612957E-04 5 1.7755373E-02 7.3963900E-03 2.0139736E-03 6 6.1956503E-02 2.6319289E-02 7.1326241E-03 7 1.6611103E-01 7.3485209E-02 2.0190505E-02 8 3.1816925E-01 1.4816064E-01 4.0574148E-02 9 3.7551557E-01 1.8312374E-01 5.1518368E-02 10 2.0564551E-01 1.4500484E-03 -7.0083730E-03 11 3.5094192E-02 -3.7243172E-01 -1.2408713E-01 12 1.2975778E-03 -5.0816363E-01 -2.0385166E-01 13 4.7103876E-04 -2.1884295E-01 -4.0469756E-02 14 -6.7566915E-05 -1.7119561E-02 3.8789480E-01 15 2.3320432E-05 3.6142985E-04 5.3737761E-01 16 -7.5316009E-06 -1.9406740E-04 2.3810741E-01 Small component for kappa = -2 1 2 3 1 -1.2005007E-05 -4.9175786E-06 -1.3393525E-06 2 -8.8575619E-05 -3.6204405E-05 -9.7506579E-06 3 -4.0787822E-04 -1.6731327E-04 -4.5486347E-05 4 -1.3988506E-03 -5.7506853E-04 -1.5516993E-04 5 -3.8616994E-03 -1.6057341E-03 -4.3715738E-04 6 -8.7660654E-03 -3.7174227E-03 -1.0071635E-03 7 -1.5781365E-02 -6.9710804E-03 -1.9150234E-03 8 -2.0752793E-02 -9.6516540E-03 -2.6426811E-03 9 -1.7093926E-02 -8.3282073E-03 -2.3427939E-03 10 -6.5852696E-03 -5.1489327E-05 2.2229028E-04 11 -7.7944820E-04 8.2586244E-03 2.7511613E-03 12 -1.9945736E-05 7.7908205E-03 3.1248320E-03 13 -4.9626636E-06 2.3133803E-03 4.2786842E-04 14 4.4818254E-07 1.1547674E-04 -2.6161353E-03 15 -9.6643998E-08 -1.5470588E-06 -2.3052766E-03 16 1.8885939E-08 5.1326241E-07 -6.3111283E-04 Large component for kappa = 2 1 1 6.9277603E-04 2 2.3298025E-03 3 1.3910076E-02 4 5.2954617E-02 5 1.5095006E-01 6 3.0491832E-01 7 3.8838746E-01 8 2.9017919E-01 9 8.3877041E-02 Small component for kappa = 2 1 1 -1.4541865E-04 2 -3.5350413E-04 3 -1.4169579E-03 4 -3.5960903E-03 5 -6.9658310E-03 6 -9.5615547E-03 7 -8.2053337E-03 8 -4.0896214E-03 9 -7.4844671E-04 Large component for kappa = -3 1 1 5.8090857E-04 2 2.1803808E-03 3 1.3293085E-02 4 5.1730199E-02 5 1.4876516E-01 6 3.0259821E-01 7 3.8846962E-01 8 2.9364155E-01 9 8.6354459E-02 Small component for kappa = -3 1 1 -1.3593402E-04 2 -3.3844073E-04 3 -1.3758765E-03 4 -3.5301865E-03 5 -6.8834811E-03 6 -9.5003237E-03 7 -8.2135300E-03 8 -4.1406879E-03 9 -7.7191976E-04