********************************************************************************************************************************** dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 87 87 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Francium, [Rn]7s(1) finite nucleus comment configuration NUCLEAR CHARGE 87.00000 MASS NUMBER 223.00000 NUCLEAR RADIUS (COMPUTED) 0.13758539D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 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0.1000000000D+01 0.1000000000D+01 2 0.5320888000D+04 0.1000000000D+01 0.1000000000D+01 3 0.3653141800D+04 0.1000000000D+01 0.1000000000D+01 4 0.2508123700D+04 0.1000000000D+01 0.1000000000D+01 5 0.1721992900D+04 0.1000000000D+01 0.1000000000D+01 6 0.1182262100D+04 0.1000000000D+01 0.1000000000D+01 7 0.8117012200D+03 0.1000000000D+01 0.1000000000D+01 8 0.5572866200D+03 0.1000000000D+01 0.1000000000D+01 9 0.3826141500D+03 0.1000000000D+01 0.1000000000D+01 10 0.2626899400D+03 0.1000000000D+01 0.1000000000D+01 11 0.1803540400D+03 0.1000000000D+01 0.1000000000D+01 12 0.1238249800D+03 0.1000000000D+01 0.1000000000D+01 13 0.8501404800D+02 0.1000000000D+01 0.1000000000D+01 14 0.5836777200D+02 0.1000000000D+01 0.1000000000D+01 15 0.4007333900D+02 0.1000000000D+01 0.1000000000D+01 16 0.2751300000D+02 0.1000000000D+01 0.1000000000D+01 17 0.1888949600D+02 0.1000000000D+01 0.1000000000D+01 18 0.1296888900D+02 0.1000000000D+01 0.1000000000D+01 19 0.8904000900D+01 0.1000000000D+01 0.1000000000D+01 20 0.6113186000D+01 0.1000000000D+01 0.1000000000D+01 21 0.4197106900D+01 0.1000000000D+01 0.1000000000D+01 22 0.2881591700D+01 0.1000000000D+01 0.1000000000D+01 23 0.1978403400D+01 0.1000000000D+01 0.1000000000D+01 24 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 5 5 3 3 1 1 OPEN SHELLS 1 0 0 0 0 0 0 NUMBER OF OPEN SHELL CONFG 1 CONF OPEN SHELL OCCUPATION NUMBERS 1 1.0 0.0 0.0 0.0 0.0 0.0 0.0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.5000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 1.000000000000 P- 0.000000000000 P+ 0.000000000000 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.100000000000000D+01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -21352.71947469 eone -36313.98137191 etwo 14961.26189721 Rewinding file 20 etot -21492.00483987 eone -24419.26728529 etwo 2927.26244541 Rewinding file 20 etot -24253.54284149 eone -33448.58059162 etwo 9195.03775012 Rewinding file 20 etot -24294.20487613 eone -33294.94969020 etwo 9000.74481408 Rewinding file 20 etot -24305.21295956 eone -33187.11253180 etwo 8881.89957224 Rewinding file 20 etot -24307.54881593 eone -33135.65639077 etwo 8828.10757484 Rewinding file 20 etot -24307.97808034 eone -33116.25874770 etwo 8808.28066736 Rewinding file 20 etot -24308.05983468 eone -33108.97563090 etwo 8800.91579622 Rewinding file 20 etot -24308.07704872 eone -33105.99195964 etwo 8797.91491092 Rewinding file 20 etot -24308.08099641 eone -33104.69195172 etwo 8796.61095531 Rewinding file 20 etot -24308.08195941 eone -33104.11210791 etwo 8796.03014850 Rewinding file 20 etot -24308.08220732 eone -33103.85097352 etwo 8795.76876621 Rewinding file 20 etot -24308.08227477 eone -33103.73194077 etwo 8795.64966600 Rewinding file 20 etot -24308.08229416 eone -33103.67673692 etwo 8795.59444276 Rewinding file 20 etot -24308.08230003 eone -33103.65044642 etwo 8795.56814639 Rewinding file 20 etot -24308.08230189 eone -33103.63782864 etwo 8795.55552675 Rewinding file 20 etot -24308.08230249 eone -33103.63152875 etwo 8795.54922626 Rewinding file 20 etot -24308.08230269 eone -33103.62844496 etwo 8795.54614227 Rewinding file 20 etot -24308.08230276 eone -33103.62672871 etwo 8795.54442595 Rewinding file 20 etot -24308.08230279 eone -33103.62591013 etwo 8795.54360734 Rewinding file 20 etot -24308.08230279 eone -33103.62543000 etwo 8795.54312720 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Francium, [Rn]7s(1) finite nucleus comment configuration NUCLEAR CHARGE 87.00000 NUCLEAR RADIUS 0.13758539D-03 MASS NUMBER 223.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 5 5 3 3 1 1 OPEN SHELLS 1 0 0 0 0 0 0 ENERGIES TOTAL -0.24308082302795E+05 MASS -0.24292554315157D+05 KINETIC 0.53218048673144D+05 POTNTAL -0.53233576660782D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.270D-03 VCTR(SMAL) 0.371D-06 TOTL ENRGY 0.809D-08 D(LL)-MTRX 0.146D-03 D(SL)-MTRX 0.977D-06 D(SS)-MTRX 0.933D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -3.7424861D+03 -6.9046973D+02 -1.7317651D+02 -4.3468307D+01 -9.1968262D+00 -1.3510108D+00 -1.3271643D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -7.7898267D-10 3.2217880D-10 -1.7017322D-10 9.7760221D-11 4.9413995D-11 2.0435514D-11 -5.3005885D-12 2 1.0208939D-08 -4.1651838D-09 2.0977346D-09 -1.1345404D-09 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-3.1105586D-05 65 3.0919727D-08 4.0062160D-07 -1.8261567D-06 66 -1.6847231D-08 -2.4055165D-07 -1.0047257D-06 67 8.9091403D-09 1.3544573D-07 4.1902942D-07 68 -4.4072795D-09 -7.3495274D-08 -2.4465159D-07 69 1.9504393D-09 3.7014389D-08 1.2481797D-07 70 -7.0432404D-10 -1.6317187D-08 -5.5193998D-08 71 1.6930526D-10 5.5855340D-09 1.8680444D-08 72 -1.3932921D-11 -1.0997686D-09 -3.5788032D-09 4F- -1.0260691D+01 ------------ 1 8.9972037D-06 2 -1.7022701D-05 3 4.2170261D-05 4 -3.2210005D-05 5 9.5831611D-05 6 2.5198348D-05 7 2.8315117D-04 8 4.4782216D-04 9 1.2931550D-03 10 2.8037705D-03 11 6.6577850D-03 12 1.4270990D-02 13 2.8657492D-02 14 5.2896006D-02 15 9.0932426D-02 16 1.3734689D-01 17 1.7917642D-01 18 2.0473630D-01 19 2.0302803D-01 20 1.6819276D-01 21 1.1451392D-01 22 6.2379673D-02 23 2.5836533D-02 24 7.5602175D-03 25 1.5815180D-03 26 2.2526793D-04 27 6.1374904D-05 28 -1.0570608D-05 29 1.4377258D-05 30 -1.0663799D-05 31 7.9208156D-06 32 -5.4787262D-06 33 3.3569343D-06 34 -1.7236256D-06 35 6.5184606D-07 36 -1.3494135D-07 37 2.5577825D-06 38 -2.8733476D-06 39 8.6659821D-06 40 -5.4203908D-07 41 1.9762574D-05 42 2.2605594D-05 43 6.6426894D-05 44 1.2417868D-04 45 2.6621134D-04 46 5.2163465D-04 47 1.0193402D-03 48 1.8547646D-03 49 3.0967716D-03 50 4.7715409D-03 51 6.8037844D-03 52 8.5299337D-03 53 9.2142373D-03 54 8.7200578D-03 55 7.1523267D-03 56 4.9028734D-03 57 2.7588215D-03 58 1.2433857D-03 59 4.2470643D-04 60 1.0305740D-04 61 1.7250819D-05 62 2.2408845D-06 63 2.0142904D-07 64 6.0182681D-08 65 -6.3109102D-08 66 3.5146531D-08 67 -3.9984491D-08 68 2.3819729D-08 69 -1.8016534D-08 70 8.1345741D-09 71 -3.3808721D-09 72 2.2218185D-10 4F+ -9.9737446D+00 ------------ 1 -3.6856084D-06 2 5.1996369D-06 3 -1.8596498D-05 4 2.2032865D-06 5 -6.1412623D-05 6 -8.1640834D-05 7 -2.9418445D-04 8 -6.4916118D-04 9 -1.6661805D-03 10 -3.8729480D-03 11 -8.9066321D-03 12 -1.8749020D-02 13 -3.6415774D-02 14 -6.5649984D-02 15 -1.0731461D-01 16 -1.5224962D-01 17 -1.8857048D-01 18 -2.0590115D-01 19 -1.9262423D-01 20 -1.4978697D-01 21 -9.5701364D-02 22 -4.8590356D-02 23 -1.8528352D-02 24 -5.0008479D-03 25 -9.8077174D-04 26 -1.4675273D-04 27 -3.4341077D-05 28 3.9158226D-06 29 -5.9624716D-06 30 4.6274792D-06 31 -3.3363269D-06 32 2.3149801D-06 33 -1.4024366D-06 34 7.1453655D-07 35 -2.6701195D-07 36 5.4527244D-08 37 -2.5784807D-06 38 2.7618611D-06 39 -9.2750655D-06 40 -5.0971755D-07 41 -2.3351153D-05 42 -3.0160943D-05 43 -8.4540067D-05 44 -1.6163047D-04 45 -3.4329134D-04 46 -6.7135682D-04 47 -1.2859353D-03 48 -2.2573127D-03 49 -3.6444347D-03 50 -5.4613882D-03 51 -7.4120997D-03 52 -8.7253182D-03 53 -8.9607155D-03 54 -8.1119562D-03 55 -6.2900696D-03 56 -4.0539175D-03 57 -2.1462207D-03 58 -9.0310287D-04 59 -2.8525974D-04 60 -6.3862852D-05 61 -1.0327917D-05 62 -1.3182547D-06 63 -2.2362259D-07 64 3.6455738D-09 65 -1.4494891D-08 66 7.7558556D-09 67 -3.2700882D-09 68 1.0698802D-09 69 5.8441643D-11 70 -3.4487405D-10 71 2.4316795D-10 72 -7.2613866D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.324692539004D+05 0.111263267990D+03 0.148017727454D-01 0.305657122983D-03 0.810640772671D-05 0.262763489465D-06 2 0.492032983286D+04 0.278226575671D+02 0.614559268661D-01 0.454201215801D-02 0.383996138759D-03 0.366354966010D-04 3 0.114895359545D+04 0.101851576606D+02 0.159636204340D+00 0.293174045297D-01 0.592612936678D-02 0.130565265580D-02 4 0.302844234333D+03 0.433379651477D+01 0.349768667084D+00 0.138148353326D+00 0.592880974826D-01 0.273956713450D-01 5 0.690223041962D+02 0.184256606729D+01 0.756131118142D+00 0.638805615250D+00 0.585150789833D+00 0.577065940030D+00 6 0.114828387048D+02 0.721829394540D+00 0.180450589035D+01 0.365697007840D+01 0.815101291804D+01 0.198997525245D+02 7 0.743509449533D+00 0.207325370627D+00 0.592200167274D+01 0.397934405204D+02 0.298924883673D+03 0.249277769354D+04 P- 1 0.155615386916D+04 0.277312486189D+02 0.501796681874D-01 0.317340801093D-02 0.241214261910D-03 0.215383955786D-04 2 0.374267240409D+03 0.100809176690D+02 0.150616538782D+00 0.265522336151D-01 0.520853105279D-02 0.112455972768D-02 3 0.975729235625D+02 0.422243894974D+01 0.349646902479D+00 0.139149215167D+00 0.604876645945D-01 0.284602006576D-01 4 0.210468108868D+02 0.173074039213D+01 0.795159329919D+00 0.710055442915D+00 0.691386448490D+00 0.729558038933D+00 5 0.300546498941D+01 0.626506572493D+00 0.206226850777D+01 0.481336662709D+01 0.124825763218D+02 0.358483874796D+02 P+ 1 0.625110559323D+03 0.213533677405D+02 0.596965301293D-01 0.434269554795D-02 0.373351466001D-03 0.370985762063D-04 2 0.153098534987D+03 0.841039540504D+01 0.167770342118D+00 0.327285815644D-01 0.708407265536D-02 0.168294660224D-02 3 0.407852146760D+02 0.366842154691D+01 0.383485429752D+00 0.167090297841D+00 0.794885067584D-01 0.409192096387D-01 4 0.891456562982D+01 0.153304519891D+01 0.873055823168D+00 0.855794456244D+00 0.915470927651D+00 0.106257186868D+01 5 0.120886549207D+01 0.543378001117D+00 0.234222264654D+01 0.622869843293D+01 0.185004429576D+02 0.612130470494D+02 D- 1 0.864811083459D+02 0.829237480648D+01 0.145426597496D+00 0.248289485876D-01 0.488281447754D-02 0.109032407446D-02 2 0.219228830157D+02 0.347510197244D+01 0.383887306005D+00 0.169946931785D+00 0.833858967919D-01 0.449186970590D-01 3 0.399003387044D+01 0.129441177370D+01 0.101578606883D+01 0.117738485685D+01 0.152001815728D+01 0.217816246343D+01 D+ 1 0.776241282099D+02 0.793616722331D+01 0.150573515070D+00 0.264903518787D-01 0.535326174316D-02 0.122623776038D-02 2 0.196905557007D+02 0.335113654247D+01 0.394605079706D+00 0.179329909311D+00 0.902922362677D-01 0.498973326229D-01 3 0.356072995662D+01 0.124811810383D+01 0.104774732833D+01 0.125260840628D+01 0.166898653588D+01 0.247037776330D+01 F- 1 0.113168707024D+02 0.304433143361D+01 0.393481495794D+00 0.182623675685D+00 0.986780736015D-01 0.613726567873D-01 F+ 1 0.109404127770D+02 0.299763779515D+01 0.399038166314D+00 0.187679498226D+00 0.102727857574D+00 0.647123935527D-01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ********************************************************************************************************************************** ********************************************************************************************************************************** dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 88 88 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Radium, [Rn]7s(2) finite nucleus comment configuration NUCLEAR CHARGE 88.00000 MASS NUMBER 226.00000 NUCLEAR RADIUS (COMPUTED) 0.13813753D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 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0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 0 0 NUMBER OF OPEN SHELL CONFG 0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.3000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 0.000000000000 P+ 0.000000000000 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -22019.92078026 eone -37308.09682027 etwo 15288.17604001 Rewinding file 20 etot -22076.36207683 eone -25053.91862164 etwo 2977.55654480 Rewinding file 20 etot -24804.57602815 eone -35514.34542876 etwo 10709.76940060 Rewinding file 20 etot -25018.74494158 eone -34003.21912559 etwo 8984.47418401 Rewinding file 20 etot -25027.58496630 eone -34102.78377643 etwo 9075.19881014 Rewinding file 20 etot -25028.01584800 eone -34042.51100620 etwo 9014.49515820 Rewinding file 20 etot -25028.05385910 eone -34048.05905503 etwo 9020.00519593 Rewinding file 20 etot -25028.06015517 eone -34044.73571008 etwo 9016.67555491 Rewinding file 20 etot -25028.06171406 eone -34044.50957655 etwo 9016.44786249 Rewinding file 20 etot -25028.06218254 eone -34044.13133664 etwo 9016.06915410 Rewinding file 20 etot -25028.06233595 eone -34043.98494180 etwo 9015.92260585 Rewinding file 20 etot -25028.06238823 eone -34043.89272883 etwo 9015.83034061 Rewinding file 20 etot -25028.06240637 eone -34043.84258332 etwo 9015.78017695 Rewinding file 20 etot -25028.06241274 eone -34043.81310624 etwo 9015.75069350 Rewinding file 20 etot -25028.06241499 eone -34043.79599282 etwo 9015.73357782 Rewinding file 20 etot -25028.06241579 eone -34043.78584097 etwo 9015.72342517 Rewinding file 20 etot -25028.06241608 eone -34043.77984378 etwo 9015.71742770 Rewinding file 20 etot -25028.06241618 eone -34043.77625933 etwo 9015.71384315 Rewinding file 20 etot -25028.06241622 eone -34043.77415834 etwo 9015.71174213 Rewinding file 20 etot -25028.06241623 eone -34043.77293449 etwo 9015.71051827 Rewinding file 20 etot -25028.06241623 eone -34043.77209851 etwo 9015.70968228 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Radium, [Rn]7s(2) finite nucleus comment configuration NUCLEAR CHARGE 88.00000 NUCLEAR RADIUS 0.13813753D-03 MASS NUMBER 226.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 0 0 ENERGIES TOTAL -0.25028062416233E+05 MASS -0.25010909872479D+05 KINETIC 0.54944637499293D+05 POTNTAL -0.54961790043047D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.810D-04 VCTR(SMAL) 0.132D-06 TOTL ENRGY 0.454D-08 D(LL)-MTRX 0.112D-03 D(SL)-MTRX 0.596D-06 D(SS)-MTRX 0.342D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -3.8458031D+03 -7.1265792D+02 -1.7968564D+02 -4.5682409D+01 -1.0001818D+01 -1.6246522D+00 -1.6622721D-01 ------------ ------------ ------------ ------------ ------------ ------------ 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-7.4110095D-07 -2.4112572D-05 4.6011788D-03 61 4.4202213D-07 -2.5626353D-06 2.3920760D-03 62 -2.4888270D-07 1.6719594D-06 7.9066311D-04 63 1.5596296D-07 -5.4729338D-07 1.4363523D-04 64 -8.7862111D-08 4.7752408D-07 1.7800729D-05 65 5.1072720D-08 -2.5119344D-07 -2.2335279D-07 66 -2.8684497D-08 1.4999988D-07 1.0408926D-06 67 1.5689282D-08 -8.4869209D-08 -5.5183152D-07 68 -8.1659542D-09 4.6217035D-08 3.1048643D-07 69 3.9044161D-09 -2.3417587D-08 -1.5817169D-07 70 -1.6040192D-09 1.0409417D-08 6.9671707D-08 71 4.9569356D-10 -3.6038964D-09 -2.3514282D-08 72 -8.3280363D-11 7.2070871D-10 4.4942687D-09 4F- -1.1355797D+01 ------------ 1 -9.8425135D-06 2 1.8624204D-05 3 -4.6118104D-05 4 3.5263798D-05 5 -1.0470321D-04 6 -2.7178241D-05 7 -3.0831739D-04 8 -4.8529330D-04 9 -1.4010512D-03 10 -3.0309057D-03 11 -7.1778087D-03 12 -1.5289669D-02 13 -3.0513528D-02 14 -5.6073006D-02 15 -9.5636592D-02 16 -1.4261118D-01 17 -1.8377610D-01 18 -2.0739600D-01 19 -2.0171414D-01 20 -1.6268647D-01 21 -1.0716640D-01 22 -5.5662426D-02 23 -2.1513956D-02 24 -5.7352581D-03 25 -1.0937989D-03 26 -1.3112995D-04 27 -4.4771045D-05 28 1.5284753D-05 29 -1.4627393D-05 30 1.1401902D-05 31 -8.3461239D-06 32 5.7629244D-06 33 -3.5190395D-06 34 1.8033878D-06 35 -6.8108946D-07 36 1.4073654D-07 37 -2.8053028D-06 38 3.1552681D-06 39 -9.4966892D-06 40 6.2068146D-07 41 -2.1602264D-05 42 -2.4595959D-05 43 -7.2295950D-05 44 -1.3471390D-04 45 -2.8835089D-04 46 -5.6403857D-04 47 -1.0989267D-03 48 -1.9875035D-03 49 -3.2974460D-03 50 -5.0584426D-03 51 -7.1558403D-03 52 -8.8572804D-03 53 -9.4508376D-03 54 -8.8335747D-03 55 -7.1058896D-03 56 -4.7423908D-03 57 -2.5815298D-03 58 -1.1094783D-03 59 -3.5337259D-04 60 -7.8214766D-05 61 -1.1722663D-05 62 -1.3890371D-06 63 -5.4665561D-08 64 -4.5368514D-08 65 7.3101311D-08 66 -4.0535347D-08 67 4.4558136D-08 68 -2.7149439D-08 69 2.0165606D-08 70 -9.3159774D-09 71 3.8587546D-09 72 -3.3355853D-10 4F+ -1.1046399D+01 ------------ 1 -4.0321203D-06 2 5.6964297D-06 3 -2.0335906D-05 4 2.4845206D-06 5 -6.7019195D-05 6 -8.8591437D-05 7 -3.1961812D-04 8 -7.0269174D-04 9 -1.8022220D-03 10 -4.1793725D-03 11 -9.5734846D-03 12 -2.0022643D-02 13 -3.8701352D-02 14 -6.9396419D-02 15 -1.1226920D-01 16 -1.5728232D-01 17 -1.9268888D-01 18 -2.0743277D-01 19 -1.8975834D-01 20 -1.4345717D-01 21 -8.8416038D-02 22 -4.2560789D-02 23 -1.5053965D-02 24 -3.6924767D-03 25 -6.5665114D-04 26 -8.5995614D-05 27 -2.1017461D-05 28 5.7537895D-06 29 -5.2101670D-06 30 4.3454544D-06 31 -3.0966913D-06 32 2.1541372D-06 33 -1.3015267D-06 34 6.6219676D-07 35 -2.4740107D-07 36 5.0536506D-08 37 -2.8137391D-06 38 3.0165923D-06 39 -1.0119812D-05 40 -5.3435327D-07 41 -2.5445730D-05 42 -3.2741834D-05 43 -9.1788263D-05 44 -1.7494122D-04 45 -3.7124083D-04 46 -7.2446567D-04 47 -1.3821644D-03 48 -2.4106018D-03 49 -3.8731514D-03 50 -5.7733353D-03 51 -7.7545842D-03 52 -9.0139136D-03 53 -9.1565649D-03 54 -8.1725535D-03 55 -6.1966388D-03 56 -3.8827157D-03 57 -1.9828683D-03 58 -7.9107611D-04 59 -2.3175519D-04 60 -4.7174458D-05 61 -6.8969851D-06 62 -7.8936534D-07 63 -1.2429801D-07 64 1.2665758D-08 65 -9.1913860D-09 66 5.4317830D-09 67 -1.6182378D-09 68 5.2751887D-11 69 6.3810796D-10 70 -6.2419924D-10 71 3.4372773D-10 72 -9.2843566D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.339899297695D+05 0.113396300793D+03 0.145649780878D-01 0.296337850388D-03 0.774904789019D-05 0.247768958419D-06 2 0.519772278558D+04 0.284183582232D+02 0.604335796887D-01 0.439536219408D-02 0.365784605281D-03 0.343580177725D-04 3 0.121668017538D+04 0.103945546653D+02 0.157010276692D+00 0.283684145244D-01 0.564168168601D-02 0.122289655762D-02 4 0.322434750031D+03 0.442784758223D+01 0.343454919878D+00 0.133214522938D+00 0.561323040492D-01 0.254600869017D-01 5 0.749246926867D+02 0.189649676113D+01 0.737267639538D+00 0.607152888608D+00 0.541680733889D+00 0.519754197409D+00 6 0.134944434687D+02 0.767285663864D+00 0.170440303037D+01 0.325046861389D+01 0.678039556034D+01 0.153928691766D+02 7 0.120568428700D+01 0.246753941565D+00 0.503261150286D+01 0.287082068706D+02 0.182805080331D+03 0.129224541266D+04 P- 1 0.164649415678D+04 0.283276625400D+02 0.492793926274D-01 0.306421929357D-02 0.229144153694D-03 0.201501143542D-04 2 0.397406650574D+03 0.102901043289D+02 0.148043468139D+00 0.256620663984D-01 0.495001876865D-02 0.105094530885D-02 3 0.104212801574D+03 0.431642908059D+01 0.343045071083D+00 0.133953925188D+00 0.571207206255D-01 0.263557771324D-01 4 0.229801734240D+02 0.178538827936D+01 0.773454086239D+00 0.671503410297D+00 0.634970784968D+00 0.649733122212D+00 5 0.363778890861D+01 0.674510422025D+00 0.192375728540D+01 0.417038813654D+01 0.998564053633D+01 0.263208851087D+02 P+ 1 0.641992682910D+03 0.216358427298D+02 0.589277076253D-01 0.423194529831D-02 0.359192317636D-03 0.352370505053D-04 2 0.157803326391D+03 0.853548806543D+01 0.165412821814D+00 0.318191900181D-01 0.679094959404D-02 0.159058465119D-02 3 0.423133071881D+02 0.373423665660D+01 0.377109027662D+00 0.161576785843D+00 0.755636051272D-01 0.382245248798D-01 4 0.947375994499D+01 0.157760803554D+01 0.850181782729D+00 0.811043724915D+00 0.843212975113D+00 0.949545926906D+00 5 0.144356221313D+01 0.587734797651D+00 0.217216588020D+01 0.533036581618D+01 0.145148532647D+02 0.437590944714D+02 D- 1 0.891507461614D+02 0.841766820996D+01 0.143276673134D+00 0.240997827821D-01 0.466888462192D-02 0.102691386794D-02 2 0.227854051487D+02 0.354231340494D+01 0.376754997745D+00 0.163657954801D+00 0.787500157254D-01 0.415742273116D-01 3 0.431115818950D+01 0.134473858776D+01 0.978865031080D+00 0.109089131719D+01 0.134916953768D+01 0.184390258811D+01 D+ 1 0.798004818457D+02 0.804719176515D+01 0.148474205953D+00 0.257528761255D-01 0.513005506488D-02 0.115815912993D-02 2 0.204139589963D+02 0.341334184826D+01 0.387462796469D+00 0.172853106799D+00 0.853856002976D-01 0.462605462476D-01 3 0.384404644538D+01 0.129688586073D+01 0.100921272196D+01 0.115935452443D+01 0.147858022386D+01 0.208498815190D+01 F- 1 0.118113224655D+02 0.311258079200D+01 0.384173227493D+00 0.173755333848D+00 0.913108653922D-01 0.551219131702D-01 F+ 1 0.114112097772D+02 0.306407092209D+01 0.389662144220D+00 0.178612088930D+00 0.950867748474D-01 0.581380450783D-01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 **********************************************************************************************************************************