************************************************************************************************************************************** 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 89 89 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment ACTINIUM [RN]7S(2)6D(1), 2D, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 89.00000 MASS NUMBER 227.00000 NUCLEAR RADIUS (COMPUTED) 0.13832050D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 0 0 NUMBER OF OPEN SHELL CONFG 2 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2 0.0 0.0 0.0 0.0 1.0 0.0 0.0 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- 0.400000000000 D+ 0.600000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.400000000000000D+00 2 0.600000000000000D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -22682.44332185 eone -38347.12086089 etwo 15664.67753904 Rewinding file 20 etot -22861.75972211 eone -26014.46472318 etwo 3152.70500107 Rewinding file 20 etot -25537.36161618 eone -36501.68750024 etwo 10964.32588406 Rewinding file 20 etot -25753.09507848 eone -34943.16477575 etwo 9190.06969727 Rewinding file 20 etot -25761.73136029 eone -35075.04457751 etwo 9313.31321722 Rewinding file 20 etot -25762.18746791 eone -34997.70789465 etwo 9235.52042674 Rewinding file 20 etot -25762.22103507 eone -35010.07166141 etwo 9247.85062634 Rewinding file 20 etot -25762.22531353 eone -35005.33536096 etwo 9243.11004743 Rewinding file 20 etot -25762.22647538 eone -35006.10660360 etwo 9243.88012822 Rewinding file 20 etot -25762.22685304 eone -35005.71829695 etwo 9243.49144392 Rewinding file 20 etot -25762.22698657 eone -35005.69173002 etwo 9243.46474345 Rewinding file 20 etot -25762.22703467 eone -35005.62483602 etwo 9243.39780135 Rewinding file 20 etot -25762.22705218 eone -35005.59625485 etwo 9243.36920267 Rewinding file 20 etot -25762.22705859 eone -35005.57584409 etwo 9243.34878549 Rewinding file 20 etot -25762.22706095 eone -35005.56409534 etwo 9243.33703439 Rewinding file 20 etot -25762.22706181 eone -35005.55680517 etwo 9243.32974336 Rewinding file 20 etot -25762.22706213 eone -35005.55242403 etwo 9243.32536189 Rewinding file 20 etot -25762.22706225 eone -35005.54990561 etwo 9243.32284337 Rewinding file 20 etot -25762.22706230 eone -35005.54801653 etwo 9243.32095424 Rewinding file 20 etot -25762.22706231 eone -35005.54704437 etwo 9243.31998206 Rewinding file 20 etot -25762.22706232 eone -35005.54644124 etwo 9243.31937892 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 ACTINIUM [RN]7S(2)6D(1), 2D, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 89.00000 NUCLEAR RADIUS 0.13832050D-03 MASS NUMBER 227.00000 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 1 1 0 0 ENERGIES TOTAL -0.25762227062317E+05 MASS -0.25743356086320D+05 KINETIC 0.56716236839642D+05 POTNTAL -0.56735107815639D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.928D-03 VCTR(SMAL) 0.113D-05 TOTL ENRGY 0.532D-08 D(LL)-MTRX 0.231D-02 D(SL)-MTRX 0.559D-05 D(SS)-MTRX 0.814D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -3.9511470D+03 -7.3534732D+02 -1.8632217D+02 -4.7915191D+01 -1.0782690D+01 -1.8513297D+00 -1.9056944D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 2.1110821D-08 -8.6015045D-09 4.1815590D-09 -2.1511435D-09 1.0405120D-09 -4.5104764D-10 1.4212470D-10 2 -1.2515683D-07 5.0993094D-08 -2.4789958D-08 1.2752636D-08 -6.1681044D-09 2.6739930D-09 -8.4259478D-10 3 3.9787352D-07 -1.6209953D-07 7.8803609D-08 -4.0537305D-08 1.9605325D-08 -8.4998262D-09 2.6784190D-09 4 -9.1068216D-07 3.7099596D-07 -1.8035664D-07 9.2770056D-08 -4.4862214D-08 1.9450541D-08 -6.1292474D-09 5 1.6559749D-06 -6.7451263D-07 3.2790595D-07 -1.6863586D-07 8.1534573D-08 -3.5349398D-08 1.1139320D-08 6 -2.3529420D-06 9.5804916D-07 -4.6573326D-07 2.3940436D-07 -1.1569882D-07 5.0151952D-08 -1.5803410D-08 7 1.8288201D-06 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92 -1.7466223D-10 2.8209431D-10 4.5764016D-09 -4.7744291D-09 4F- -1.2438175D+01 ------------ 1 1.2338667D-08 2 -2.5426388D-08 3 5.6870686D-08 4 -5.6368270D-08 5 1.0846779D-07 6 -4.1619754D-08 7 1.9433694D-07 8 1.0414513D-07 9 4.9715300D-07 10 7.5244076D-07 11 1.8451791D-06 12 3.7530178D-06 13 8.4942089D-06 14 1.9184745D-05 15 4.4709150D-05 16 1.0628409D-04 17 2.5418792D-04 18 6.0754306D-04 19 1.4335583D-03 20 3.3523806D-03 21 7.6467743D-03 22 1.6427872D-02 23 3.2367100D-02 24 5.9421019D-02 25 1.0031855D-01 26 1.4784623D-01 27 1.8812546D-01 28 2.0972189D-01 29 1.9976131D-01 30 1.5686929D-01 31 9.9789415D-02 32 4.9375150D-02 33 1.7711757D-02 34 4.3270072D-03 35 7.1359293D-04 36 9.4030649D-05 37 8.9312424D-06 38 -7.9073541D-07 39 -2.0449494D-06 40 -7.1863228D-07 41 -7.4956194D-07 42 -8.1910451D-08 43 -1.8526271D-07 44 2.6926583D-08 45 -2.4183744D-08 46 3.3509372D-09 47 2.2681254D-09 48 -2.5691853D-09 49 6.6494362D-09 50 -3.4590794D-10 51 1.1638622D-08 52 1.6099132D-08 53 3.4553191D-08 54 7.9568967D-08 55 1.5055443D-07 56 3.4871784D-07 57 7.0308885D-07 58 1.5711336D-06 59 3.3144375D-06 60 7.2842807D-06 61 1.5653766D-05 62 3.3970325D-05 63 7.2255146D-05 64 1.5122643D-04 65 3.0750268D-04 66 6.1253343D-04 67 1.1799028D-03 68 2.1281847D-03 69 3.5040163D-03 70 5.3558272D-03 71 7.5102299D-03 72 9.1796627D-03 73 9.6770994D-03 74 8.9308566D-03 75 7.0385319D-03 76 4.5715606D-03 77 2.4045397D-03 78 9.8333684D-04 79 2.9125964D-04 80 5.8546848D-05 81 7.8073130D-06 82 7.5332063D-07 83 6.5576795D-09 84 -3.8471180D-08 85 -2.6052686D-08 86 -1.3366863D-08 87 -5.0997219D-09 88 -4.7152774D-09 89 6.3363331D-10 90 -2.5325872D-09 91 1.0536578D-09 92 -7.9347156D-10 4F+ -1.2105067D+01 ------------ 1 -4.6057500D-10 2 7.4300680D-10 3 -2.2842858D-09 4 1.0231492D-09 5 -6.6190170D-09 6 -5.2174158D-09 7 -2.6963663D-08 8 -5.2822181D-08 9 -1.5567024D-07 10 -3.7975226D-07 11 -1.0208920D-06 12 -2.6299126D-06 13 -6.9556874D-06 14 -1.8181292D-05 15 -4.7765604D-05 16 -1.2400705D-04 17 -3.1717863D-04 18 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-8.2143190D-03 75 -6.0849111D-03 76 -3.7056579D-03 77 -1.8223018D-03 78 -6.8797328D-04 79 -1.8626777D-04 80 -3.4431322D-05 81 -4.4297330D-06 82 -4.7684344D-07 83 -1.8865830D-08 84 8.8872551D-09 85 1.0151275D-08 86 2.6503917D-09 87 2.1979067D-09 88 2.3846732D-10 89 3.4493135D-10 90 -3.3030028D-11 91 2.6855838D-11 92 -2.5655396D-12 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.355965218831D+05 0.115578217293D+03 0.143322534899D-01 0.287324420708D-03 0.740855652426D-05 0.233684708284D-06 2 0.549379043119D+04 0.290295981490D+02 0.594301766900D-01 0.425380844607D-02 0.348487906127D-03 0.322290802278D-04 3 0.128903740366D+04 0.106084461335D+02 0.154440285915D+00 0.274548609660D-01 0.537231446345D-02 0.114579001576D-02 4 0.343412736172D+03 0.452356928713D+01 0.337306123166D+00 0.128496528558D+00 0.531696498524D-01 0.236759119051D-01 5 0.812601317490D+02 0.195080056487D+01 0.719307087676D+00 0.577780391940D+00 0.502401565318D+00 0.469376027196D+00 6 0.155102340918D+02 0.807708494656D+00 0.162626169373D+01 0.295469643568D+01 0.585698001647D+01 0.126007805347D+02 7 0.157986015095D+01 0.271656373638D+00 0.460140956447D+01 0.239911746733D+02 0.139503020708D+03 0.900080907224D+03 P- 1 0.174325062700D+04 0.289398842645D+02 0.483953531893D-01 0.295890804144D-02 0.217699618860D-03 0.188653123893D-04 2 0.422247979693D+03 0.105038350183D+02 0.145526211249D+00 0.248060296212D-01 0.470561027493D-02 0.982517962971D-03 3 0.111362142110D+03 0.441213885377D+01 0.336621847208D+00 0.128995191776D+00 0.539688280649D-01 0.244243638738D-01 4 0.250747904499D+02 0.184063897622D+01 0.752800257921D+00 0.635840359572D+00 0.584297399598D+00 0.580220025974D+00 5 0.426735469916D+01 0.716430454020D+00 0.181941740713D+01 0.372277962394D+01 0.838762397106D+01 0.207384783154D+02 P+ 1 0.659168788677D+03 0.219192610537D+02 0.581765390819D-01 0.412513634428D-02 0.345712439647D-03 0.334875094884D-04 2 0.162607114867D+03 0.866113734064D+01 0.163113936446D+00 0.309448176537D-01 0.651305775151D-02 0.150425311370D-02 3 0.438813159969D+02 0.380043683573D+01 0.370917523234D+00 0.156312979856D+00 0.718804707085D-01 0.357401193656D-01 4 0.100533432524D+02 0.162239819031D+01 0.828423417078D+00 0.769630771108D+00 0.778261281962D+00 0.851063896669D+00 5 0.165732937149D+01 0.625084528034D+00 0.204931741181D+01 0.473312454313D+01 0.120877911220D+02 0.340556465885D+02 D- 1 0.918748641582D+02 0.854349038990D+01 0.141182409982D+00 0.234001019005D-01 0.446667687826D-02 0.967879552740D-03 2 0.236706237619D+02 0.360989462187D+01 0.369856176625D+00 0.157691019258D+00 0.744379976483D-01 0.385267857535D-01 3 0.464507706968D+01 0.139506439952D+01 0.944790306901D+00 0.101443258372D+01 0.120514976408D+01 0.157664440440D+01 4 0.372478495957D+00 0.374527605853D+00 0.342841332461D+01 0.139101939532D+02 0.659023234351D+02 0.361586056932D+03 D+ 1 0.820096162828D+02 0.815833800236D+01 0.146430639152D+00 0.250450964424D-01 0.491888451480D-02 0.109467858009D-02 2 0.211529452234D+02 0.347575534995D+01 0.380557344219D+00 0.166707817344D+00 0.808197390333D-01 0.429440682254D-01 3 0.413732064028D+01 0.134552459925D+01 0.973772820807D+00 0.107728978734D+01 0.131900294166D+01 0.177914360060D+01 4 0.326099560813D+00 0.359241351920D+00 0.355569260451D+01 0.149304504445D+02 0.730605390216D+02 0.413236002130D+03 F- 1 0.123149490465D+02 0.318058713149D+01 0.375341758003D+00 0.165567916652D+00 0.847051997383D-01 0.496889815735D-01 F+ 1 0.118900172270D+02 0.313019736683D+01 0.380771565242D+00 0.170244887060D+00 0.882385886019D-01 0.524265885387D-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 90 90 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment THORIUM [RN]7S(2)6D(2), 3F, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 90.00000 MASS NUMBER 232.00000 NUCLEAR RADIUS (COMPUTED) 0.13922734D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 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0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 0 0 NUMBER OF OPEN SHELL CONFG 3 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2 0.0 0.0 0.0 1.0 1.0 0.0 0.0 3 0.0 0.0 0.0 0.0 2.0 0.0 0.0 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- 0.800000000000 D+ 1.200000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.133333333333333D+00 2 0.533333333333333D+00 3 0.333333333333333D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -23358.07046796 eone -39405.97918934 etwo 16047.90872138 Rewinding file 20 etot -23512.19621015 eone -26737.14055808 etwo 3224.94434794 Rewinding file 20 etot -26279.32994857 eone -37521.04984327 etwo 11241.71989469 Rewinding file 20 etot -26501.79746629 eone -35936.79847138 etwo 9435.00100508 Rewinding file 20 etot -26510.31809947 eone -36049.48632935 etwo 9539.16822988 Rewinding file 20 etot -26510.71640956 eone -35979.00285739 etwo 9468.28644783 Rewinding file 20 etot -26510.74240029 eone -35990.44427571 etwo 9479.70187543 Rewinding file 20 etot -26510.74611663 eone -35986.70538724 etwo 9475.95927062 Rewinding file 20 etot -26510.74716320 eone -35987.31105271 etwo 9476.56388951 Rewinding file 20 etot -26510.74750419 eone -35986.99789027 etwo 9476.25038608 Rewinding file 20 etot -26510.74762295 eone -35986.96770580 etwo 9476.22008284 Rewinding file 20 etot -26510.74766502 eone -35986.91246680 etwo 9476.16480178 Rewinding file 20 etot -26510.74768009 eone -35986.88770561 etwo 9476.14002553 Rewinding file 20 etot -26510.74768550 eone -35986.87083104 etwo 9476.12314554 Rewinding file 20 etot -26510.74768745 eone -35986.86108355 etwo 9476.11339610 Rewinding file 20 etot -26510.74768816 eone -35986.85508977 etwo 9476.10740161 Rewinding file 20 etot -26510.74768841 eone -35986.85150193 etwo 9476.10381352 Rewinding file 20 etot -26510.74768850 eone -35986.84931594 etwo 9476.10162744 Rewinding file 20 etot -26510.74768854 eone -35986.84803043 etwo 9476.10034189 Rewinding file 20 etot -26510.74768855 eone -35986.84725435 etwo 9476.09956581 Rewinding file 20 etot -26510.74768855 eone -35986.84676178 etwo 9476.09907323 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 THORIUM [RN]7S(2)6D(2), 3F, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 90.00000 NUCLEAR RADIUS 0.13922734D-03 MASS NUMBER 232.00000 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 1 1 0 0 ENERGIES TOTAL -0.26510747688554E+05 MASS -0.26489824649560D+05 KINETIC 0.58533060181270D+05 POTNTAL -0.58553983220264D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.335D-04 VCTR(SMAL) 0.106D-06 TOTL ENRGY 0.503D-08 D(LL)-MTRX 0.137D-03 D(SL)-MTRX 0.181D-05 D(SS)-MTRX 0.395D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.0585305D+03 -7.5856986D+02 -1.9311505D+02 -5.0194842D+01 -1.1568212D+01 -2.0659915D+00 -2.0944778D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 1.3961984D-08 -5.7166979D-09 2.7836705D-09 -1.4356580D-09 6.9938882D-10 3.1070525D-10 -1.0198547D-10 2 -8.1545535D-08 3.3386800D-08 -1.6257329D-08 8.3840454D-09 -4.0841697D-09 -1.8143428D-09 5.9544975D-10 3 2.5227662D-07 -1.0327863D-07 5.0290849D-08 -2.5932500D-08 1.2631195D-08 5.6109097D-09 -1.8412159D-09 4 -5.4754970D-07 2.2411855D-07 -1.0913549D-07 5.6263396D-08 -2.7396897D-08 -1.2168441D-08 3.9927631D-09 5 8.8311179D-07 -3.6131305D-07 1.7595388D-07 -9.0662169D-08 4.4112429D-08 1.9586430D-08 -6.4270500D-09 6 -8.4357036D-07 3.4451870D-07 -1.6782443D-07 8.6271975D-08 -4.1826164D-08 -1.8544865D-08 6.0889336D-09 7 -9.9234986D-07 4.0889195D-07 -1.9887620D-07 1.0344615D-07 -5.1068751D-08 -2.2803468D-08 7.4610299D-09 8 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77 -1.6664419D-03 78 -5.9357631D-04 79 -1.4821351D-04 80 -2.4718350D-05 81 -2.7982506D-06 82 -2.3732107D-07 83 3.4873945D-08 84 2.0613753D-08 85 1.7768019D-08 86 3.4208175D-09 87 3.7772168D-09 88 -1.2791603D-10 89 6.1750927D-10 90 -1.5440177D-10 91 6.3497849D-11 92 -1.0378209D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.372775800305D+05 0.117806186640D+03 0.141036800201D-01 0.278611351710D-03 0.708426801075D-05 0.220460697741D-06 2 0.580709476726D+04 0.296561754708D+02 0.584456176729D-01 0.411719946805D-02 0.332061948407D-03 0.302390490212D-04 3 0.136571284870D+04 0.108268204553D+02 0.151924960824D+00 0.265753162878D-01 0.511717516143D-02 0.107394841558D-02 4 0.365713864251D+03 0.462099409440D+01 0.331315756519D+00 0.123982674229D+00 0.503865761736D-01 0.220311578112D-01 5 0.880410042566D+02 0.200568812776D+01 0.702139464938D+00 0.550408195090D+00 0.466745643577D+00 0.424877343841D+00 6 0.176244802617D+02 0.846197379327D+00 0.155902928650D+01 0.271286679009D+01 0.514144900947D+01 0.105554833014D+02 7 0.193675984675D+01 0.291811923083D+00 0.430630270618D+01 0.210228852688D+02 0.114472644886D+03 0.691864542681D+03 P- 1 0.184671883123D+04 0.295686111287D+02 0.475269567955D-01 0.285729890838D-02 0.206843495961D-03 0.176585153316D-04 2 0.448872341569D+03 0.107223048594D+02 0.143062491073D+00 0.239823894305D-01 0.447439549620D-02 0.918866591517D-03 3 0.119047497336D+03 0.450961542619D+01 0.330370626221D+00 0.124260175650D+00 0.510164585878D-01 0.226502129020D-01 4 0.273403904851D+02 0.189645822234D+01 0.733162211160D+00 0.602873338456D+00 0.538812181565D+00 0.519722791948D+00 5 0.492507063433D+01 0.755601374196D+00 0.173256140504D+01 0.337156078837D+01 0.720913195006D+01 0.168784054626D+02 P+ 1 0.676642802347D+03 0.222036389297D+02 0.574423985000D-01 0.402208352488D-02 0.332871872997D-03 0.318420743866D-04 2 0.167511910503D+03 0.878735977987D+01 0.160871353919D+00 0.301036589302D-01 0.624942052328D-02 0.142349113367D-02 3 0.454893975700D+02 0.386699694837D+01 0.364905303417D+00 0.151286181655D+00 0.684223501528D-01 0.334476473919D-01 4 0.106512559495D+02 0.166720424311D+01 0.807818930717D+00 0.731475460213D+00 0.720123372698D+00 0.765576092984D+00 5 0.186440086054D+01 0.659048475302D+00 0.194992573976D+01 0.427887327872D+01 0.103580126802D+02 0.275927228256D+02 D- 1 0.946542744964D+02 0.866984810357D+01 0.139141646789D+00 0.227283619909D-01 0.427541500702D-02 0.912868823986D-03 2 0.245782910347D+02 0.367779526191D+01 0.363184570620D+00 0.152029030796D+00 0.704253794879D-01 0.357475541065D-01 3 0.498837140601D+01 0.144487826117D+01 0.913535660755D+00 0.947075450940D+00 0.108368639404D+01 0.136163952283D+01 4 0.487480158431D+00 0.423343485503D+00 0.303489331023D+01 0.108082062645D+02 0.445955071676D+02 0.212070252632D+03 D+ 1 0.842516312559D+02 0.826960507075D+01 0.144440657128D+00 0.243654625332D-01 0.471895972435D-02 0.103543234044D-02 2 0.219070296951D+02 0.353832293260D+01 0.373882609915D+00 0.160876682406D+00 0.765691418977D-01 0.399170812116D-01 3 0.443713023929D+01 0.139350642826D+01 0.941385239660D+00 0.100530382376D+01 0.118509813670D+01 0.153456426300D+01 4 0.422936292717D+00 0.404483236682D+00 0.316206725738D+01 0.117253246609D+02 0.503467900148D+02 0.248957364004D+03 F- 1 0.128277046239D+02 0.324835785929D+01 0.366949817879D+00 0.157990406747D+00 0.787611994921D-01 0.449442533986D-01 F+ 1 0.123767463765D+02 0.319602295772D+01 0.372328378476D+00 0.162504535422D+00 0.820788184055D-01 0.474406100151D-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 91 91 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment PROTOACTINIUM [RN]7S(2)6D(1)5F(2),4J, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 91.00000 MASS NUMBER 231.00000 NUCLEAR RADIUS (COMPUTED) 0.13904702D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 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0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 1 1 NUMBER OF OPEN SHELL CONFG 6 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 2.0 0.0 2 0.0 0.0 0.0 1.0 0.0 1.0 1.0 3 0.0 0.0 0.0 1.0 0.0 0.0 2.0 4 0.0 0.0 0.0 0.0 1.0 2.0 0.0 5 0.0 0.0 0.0 0.0 1.0 1.0 1.0 6 0.0 0.0 0.0 0.0 1.0 0.0 2.0 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- 0.400000000000 D+ 0.600000000000 F- 0.857142857143 F+ 1.142857142857 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.659340659340659D-01 2 0.210989010989011D+00 3 0.123076923076923D+00 4 0.989010989010989D-01 5 0.316483516483516D+00 6 0.184615384615385D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -23994.79853450 eone -40585.72150397 etwo 16590.92296947 Rewinding file 20 etot -24147.47187864 eone -27437.87553517 etwo 3290.40365653 Rewinding file 20 etot -27026.14493935 eone -38646.19017528 etwo 11620.04523593 Rewinding file 20 etot -27262.94556152 eone -36912.34813543 etwo 9649.40257391 Rewinding file 20 etot -27273.56962153 eone -37108.40006672 etwo 9834.83044519 Rewinding file 20 etot -27274.09856251 eone -36987.77651759 etwo 9713.67795508 Rewinding file 20 etot -27274.18210677 eone -37032.25425461 etwo 9758.07214784 Rewinding file 20 etot -27274.19639078 eone -37013.43563482 etwo 9739.23924404 Rewinding file 20 etot -27274.19912554 eone -37019.66017186 etwo 9745.46104632 Rewinding file 20 etot -27274.19975532 eone -37017.09949996 etwo 9742.89974464 Rewinding file 20 etot -27274.19993348 eone -37017.82008133 etwo 9743.62014785 Rewinding file 20 etot -27274.19999072 eone -37017.46535418 etwo 9743.26536346 Rewinding file 20 etot -27274.20001037 eone -37017.52917142 etwo 9743.32916106 Rewinding file 20 etot -27274.20001732 eone -37017.47130292 etwo 9743.27128560 Rewinding file 20 etot -27274.20001981 eone -37017.47019813 etwo 9743.27017833 Rewinding file 20 etot -27274.20002071 eone -37017.45786322 etwo 9743.25784252 Rewinding file 20 etot -27274.20002103 eone -37017.45451262 etwo 9743.25449159 Rewinding file 20 etot -27274.20002115 eone -37017.45106061 etwo 9743.25103946 Rewinding file 20 etot -27274.20002119 eone -37017.44946266 etwo 9743.24944147 Rewinding file 20 etot -27274.20002121 eone -37017.44834763 etwo 9743.24832642 Rewinding file 20 etot -27274.20002121 eone -37017.44775050 etwo 9743.24772929 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 PROTOACTINIUM [RN]7S(2)6D(1)5F(2),4J, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 91.00000 NUCLEAR RADIUS 0.13904702D-03 MASS NUMBER 231.00000 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 1 1 1 1 ENERGIES TOTAL -0.27274200021214E+05 MASS -0.27251266921279D+05 KINETIC 0.60398525606875D+05 POTNTAL -0.60421458706809D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.992D-04 VCTR(SMAL) 0.163D-06 TOTL ENRGY 0.541D-08 D(LL)-MTRX 0.331D-03 D(SL)-MTRX 0.160D-05 D(SS)-MTRX 0.749D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.1677861D+03 -7.8201628D+02 -1.9970270D+02 -5.2155365D+01 -1.1997705D+01 -2.0500676D+00 -1.9881114D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 1.6747066D-08 -6.8935954D-09 3.3614992D-09 -1.7392039D-09 8.5397216D-10 3.7591536D-10 -1.1521380D-10 2 -9.8254399D-08 4.0442657D-08 -1.9721085D-08 1.0202984D-08 -5.0092376D-09 -2.2052404D-09 6.7578094D-10 3 3.0651089D-07 -1.2615375D-07 6.1517446D-08 -3.1824647D-08 1.5622171D-08 6.8777188D-09 -2.1073534D-09 4 -6.7648228D-07 2.7838642D-07 -1.3575648D-07 7.0221898D-08 -3.4462270D-08 -1.5171305D-08 4.6480957D-09 5 1.1356365D-06 -4.6718877D-07 2.2784541D-07 -1.1782483D-07 5.7794731D-08 2.5435193D-08 -7.7925588D-09 6 -1.2684517D-06 5.2126071D-07 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-6.4321957D-04 85 -4.1992454D-08 -3.7574679D-04 86 -3.0070731D-08 -1.9977299D-04 87 -9.9870094D-09 -9.4659863D-05 88 -6.4072333D-09 -3.8066131D-05 89 -8.8888474D-10 -1.1907674D-05 90 -6.3553098D-10 -2.5583425D-06 91 5.0884960D-11 -3.0912536D-07 92 -1.7666187D-11 -1.8189485D-08 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.390689577564D+05 0.120091442339D+03 0.138786721905D-01 0.270170674549D-03 0.677476697554D-05 0.208017859043D-06 2 0.614435681301D+04 0.303010535147D+02 0.574772451076D-01 0.398504259090D-02 0.316423986478D-03 0.283741028665D-04 3 0.144831176249D+04 0.110504855075D+02 0.149458212018D+00 0.257268295974D-01 0.487503706112D-02 0.100687360034D-02 4 0.389651049113D+03 0.471962677597D+01 0.325503178921D+00 0.119679435857D+00 0.477805301477D-01 0.205188800127D-01 5 0.950115653052D+02 0.205722714908D+01 0.686975653105D+00 0.526993631785D+00 0.437292906672D+00 0.389482977853D+00 6 0.187187790637D+02 0.860471457394D+00 0.153540449543D+01 0.263422126695D+01 0.492935951535D+01 0.100079222271D+02 7 0.179780811717D+01 0.283104790553D+00 0.441541547125D+01 0.221277028517D+02 0.123950006602D+03 0.772122906616D+03 P- 1 0.195805329166D+04 0.302153878249D+02 0.466726399762D-01 0.275910562653D-02 0.196528239412D-03 0.165310342000D-04 2 0.477596791904D+03 0.109460541818D+02 0.140647307796D+00 0.231886853676D-01 0.425533256055D-02 0.859572954362D-03 3 0.127318318204D+03 0.460831303626D+01 0.324313502249D+00 0.119756532679D+00 0.482609418189D-01 0.210260492783D-01 4 0.296395430146D+02 0.194752733715D+01 0.716385939582D+00 0.575752130053D+00 0.502926620993D+00 0.474138852604D+00 5 0.521604004454D+01 0.766883365489D+00 0.170920748572D+01 0.328590203494D+01 0.695319293572D+01 0.161391333200D+02 P+ 1 0.694439351435D+03 0.224893654577D+02 0.567235697555D-01 0.392244815410D-02 0.320612508946D-03 0.302907778077D-04 2 0.172523810517D+03 0.891428599089D+01 0.158681041456D+00 0.292934781906D-01 0.599901889723D-02 0.134785872841D-02 3 0.471258407810D+02 0.393343356519D+01 0.359093692814D+00 0.146504783218D+00 0.651874336396D-01 0.313400304278D-01 4 0.111739598622D+02 0.170495165130D+01 0.791449455709D+00 0.702369246819D+00 0.677782859368D+00 0.706451416598D+00 5 0.188258590093D+01 0.662221644168D+00 0.194053513035D+01 0.424566429835D+01 0.102731451969D+02 0.274283028132D+02 D- 1 0.974950560175D+02 0.879695743403D+01 0.137150164992D+00 0.220826215273D-01 0.409429985126D-02 0.861558862500D-03 2 0.255022487939D+02 0.374549380046D+01 0.356774882338D+00 0.146690822156D+00 0.667164012998D-01 0.332319529803D-01 3 0.525141715569D+01 0.148112676001D+01 0.892861357261D+00 0.905391157571D+00 0.101406297134D+01 0.124847273170D+01 4 0.433922848476D+00 0.401603926953D+00 0.321344735553D+01 0.122611916412D+02 0.548222799826D+02 0.284890438900D+03 D+ 1 0.865305383776D+02 0.838115575986D+01 0.142500627641D+00 0.237122208761D-01 0.452952680081D-02 0.980097212497D-03 2 0.226701895475D+02 0.360051330583D+01 0.367478267531D+00 0.155384014617D+00 0.726426895464D-01 0.371786111336D-01 3 0.465520859329D+01 0.142690770611D+01 0.920910383312D+00 0.962867931251D+00 0.111228924117D+01 0.141305009606D+01 4 0.374466700159D+00 0.383221245814D+00 0.334898647648D+01 0.132928006003D+02 0.617185237329D+02 0.332438421164D+03 F- 1 0.133492777820D+02 0.331584622916D+01 0.358980704034D+00 0.150987361448D+00 0.734302964819D-01 0.408289647071D-01 2 0.137128253546D+01 0.881235663463D+00 0.151752916207D+01 0.286240709702D+01 0.665869378356D+01 0.190490240779D+02 F+ 1 0.128708200229D+02 0.326147016367D+01 0.364319421242D+00 0.155358397599D+00 0.765604145485D-01 0.431216053309D-01 2 0.129762030978D+01 0.858823106660D+00 0.156058090012D+01 0.304218900505D+01 0.735512846565D+01 0.219761398058D+02 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 92 92 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment URANIUM [RN]7S(2)6D(1)5F(3), 5L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 92.00000 MASS NUMBER 238.00000 NUCLEAR RADIUS (COMPUTED) 0.14029852D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 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0.1000000000D+01 39 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 1 1 NUMBER OF OPEN SHELL CONFG 8 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 3.0 0.0 2 0.0 0.0 0.0 1.0 0.0 2.0 1.0 3 0.0 0.0 0.0 1.0 0.0 1.0 2.0 4 0.0 0.0 0.0 1.0 0.0 0.0 3.0 5 0.0 0.0 0.0 0.0 1.0 3.0 0.0 6 0.0 0.0 0.0 0.0 1.0 2.0 1.0 7 0.0 0.0 0.0 0.0 1.0 1.0 2.0 8 0.0 0.0 0.0 0.0 1.0 0.0 3.0 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- 0.400000000000 D+ 0.600000000000 F- 1.285714285714 F+ 1.714285714286 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.219780219780220D-01 2 0.131868131868132D+00 3 0.184615384615385D+00 4 0.615384615384615D-01 5 0.329670329670330D-01 6 0.197802197802198D+00 7 0.276923076923077D+00 8 0.923076923076923D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -24670.21057422 eone -41738.91950241 etwo 17068.70892819 Rewinding file 20 etot -24801.58896154 eone -28155.36849967 etwo 3353.77953813 Rewinding file 20 etot -27793.03722946 eone -39749.05580800 etwo 11956.01857853 Rewinding file 20 etot -28041.09910054 eone -37942.15877312 etwo 9901.05967258 Rewinding file 20 etot -28052.00831940 eone -38146.51650154 etwo 10094.50818215 Rewinding file 20 etot -28052.52200479 eone -38023.60941564 etwo 9971.08741085 Rewinding file 20 etot -28052.61468498 eone -38073.03531448 etwo 10020.42062950 Rewinding file 20 etot -28052.63219195 eone -38050.20089929 etwo 9997.56870733 Rewinding file 20 etot -28052.63567037 eone -38058.60231561 etwo 10005.96664524 Rewinding file 20 etot -28052.63645105 eone -38054.93541495 etwo 10002.29896390 Rewinding file 20 etot -28052.63665606 eone -38056.15874609 etwo 10003.52209003 Rewinding file 20 etot -28052.63671786 eone -38055.57917762 etwo 10002.94245976 Rewinding file 20 etot -28052.63673824 eone -38055.73770790 etwo 10003.10096966 Rewinding file 20 etot -28052.63674529 eone -38055.63930089 etwo 10003.00255560 Rewinding file 20 etot -28052.63674779 eone -38055.65457905 etwo 10003.01783126 Rewinding file 20 etot -28052.63674868 eone -38055.63532177 etwo 10002.99857309 Rewinding file 20 etot -28052.63674900 eone -38055.63461261 etwo 10002.99786360 Rewinding file 20 etot -28052.63674912 eone -38055.63007898 etwo 10002.99332986 Rewinding file 20 etot -28052.63674916 eone -38055.62887172 etwo 10002.99212255 Rewinding file 20 etot -28052.63674918 eone -38055.62760067 etwo 10002.99085149 Rewinding file 20 etot -28052.63674918 eone -38055.62700094 etwo 10002.99025175 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 URANIUM [RN]7S(2)6D(1)5F(3), 5L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 92.00000 NUCLEAR RADIUS 0.14029852D-03 MASS NUMBER 238.00000 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 1 1 1 1 ENERGIES TOTAL -0.28052636749184E+05 MASS -0.28027120595948D+05 KINETIC 0.62311712176134D+05 POTNTAL -0.62337228329370D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.940D-04 VCTR(SMAL) 0.187D-06 TOTL ENRGY 0.602D-08 D(LL)-MTRX 0.204D-03 D(SL)-MTRX 0.134D-05 D(SS)-MTRX 0.833D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.2792642D+03 -8.0616618D+02 -2.0661146D+02 -5.4324495D+01 -1.2596356D+01 -2.1379508D+00 -2.0234924D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 4.6055006D-09 -1.9025145D-09 9.3042310D-10 -4.8202548D-10 2.3696101D-10 1.0463330D-10 -3.1357684D-11 2 -2.4338379D-08 1.0049621D-08 -4.9161878D-09 2.5461209D-09 -1.2503410D-09 -5.5173061D-10 1.6532296D-10 3 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3.1486873D-03 7.3558307D-04 77 1.3654419D-03 1.9157153D-03 78 4.3446746D-04 2.5912344D-03 79 9.5595953D-05 2.7260067D-03 80 1.4709390D-05 2.4358676D-03 81 2.0269728D-06 1.9347485D-03 82 5.3731996D-07 1.4028531D-03 83 2.0274801D-07 9.3534929D-04 84 1.4348678D-07 5.7081053D-04 85 5.8079461D-08 3.1653313D-04 86 4.2058347D-08 1.5765317D-04 87 1.0164695D-08 6.8531298D-05 88 8.2583479D-09 2.4474327D-05 89 -1.2174919D-10 6.5038194D-06 90 9.2175035D-10 1.1184119D-06 91 -2.0469065D-10 1.0261116D-07 92 3.9150102D-11 4.6084306D-09 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.409305561132D+05 0.122422772021D+03 0.136577133648D-01 0.262011506459D-03 0.647995916077D-05 0.196331103282D-06 2 0.649909806923D+04 0.309617912500D+02 0.565272102321D-01 0.385751552199D-02 0.301573704229D-03 0.266307349198D-04 3 0.153532535644D+04 0.112787698041D+02 0.147043899283D+00 0.249097834130D-01 0.464560421107D-02 0.944333340604D-03 4 0.414997181565D+03 0.482023684163D+01 0.319828480770D+00 0.115553015438D+00 0.453262982092D-01 0.191204942979D-01 5 0.102542659789D+03 0.211062431768D+01 0.671976412955D+00 0.504257963225D+00 0.409196637956D+00 0.356285659435D+00 6 0.203885892999D+02 0.884806791426D+00 0.149697310347D+01 0.250451725550D+01 0.457061674468D+01 0.905055793728D+01 7 0.190207778828D+01 0.287912642900D+00 0.434124675526D+01 0.214058646774D+02 0.118089771352D+03 0.725145476976D+03 P- 1 0.207710947891D+04 0.308802032998D+02 0.458331088404D-01 0.266433044554D-02 0.186739758426D-03 0.154790861334D-04 2 0.508374333958D+03 0.111748956476D+02 0.138282700045D+00 0.224246371911D-01 0.404795189176D-02 0.804368268739D-03 3 0.136217961195D+03 0.470907739500D+01 0.318405760351D+00 0.115445782325D+00 0.456729603828D-01 0.195296416516D-01 4 0.321751398001D+02 0.200094959247D+01 0.699646773840D+00 0.549178776401D+00 0.468352280539D+00 0.430889037149D+00 5 0.571155261672D+01 0.789775264860D+00 0.166363369763D+01 0.311373099965D+01 0.641525618961D+01 0.144993840345D+02 P+ 1 0.712534904703D+03 0.227759472663D+02 0.560210641270D-01 0.382630135635D-02 0.308930180864D-03 0.288308784542D-04 2 0.177638297100D+03 0.904174098351D+01 0.156544069437D+00 0.285136997338D-01 0.576126129085D-02 0.127701681291D-02 3 0.488059982033D+02 0.400031689790D+01 0.353442948024D+00 0.141931542116D+00 0.621443508972D-01 0.293905720671D-01 4 0.117423850283D+02 0.174510080107D+01 0.774685253938D+00 0.672948893180D+00 0.635444087645D+00 0.647826163217D+00 5 0.198222825913D+01 0.677970996380D+00 0.189761770159D+01 0.406150311296D+01 0.961779478161D+01 0.251421934265D+02 D- 1 0.100390728237D+03 0.892452139263D+01 0.135209431390D+00 0.214623628177D-01 0.392282784302D-02 0.813679960203D-03 2 0.264496772609D+02 0.381355012027D+01 0.350567112789D+00 0.141614633927D+00 0.632545654463D-01 0.309280625187D-01 3 0.555537897701D+01 0.152226914242D+01 0.870100764826D+00 0.859717537540D+00 0.937719190566D+00 0.112360573291D+01 4 0.454643119725D+00 0.410410766751D+00 0.315199851389D+01 0.118278715854D+02 0.521484677510D+02 0.267840437805D+03 D+ 1 0.888408106336D+02 0.849274548968D+01 0.140611251233D+00 0.230845912221D-01 0.434999154466D-02 0.928373636901D-03 2 0.234488760891D+02 0.366288814985D+01 0.361278611821D+00 0.150160694520D+00 0.689758416763D-01 0.346679580201D-01 3 0.491140853535D+01 0.146550045813D+01 0.897875961860D+00 0.915198448699D+00 0.103010890433D+01 0.127437135076D+01 4 0.389692953613D+00 0.390697126510D+00 0.329200257674D+01 0.128783465753D+02 0.590888420893D+02 0.315234644212D+03 F- 1 0.138788289846D+02 0.338296601377D+01 0.351404665260D+00 0.144489265590D+00 0.686059916074D-01 0.371979352626D-01 2 0.153929253815D+01 0.935962095716D+00 0.142272026517D+01 0.249537857272D+01 0.534789926884D+01 0.139795647536D+02 F+ 1 0.133716603486D+02 0.332648902901D+01 0.356709444364D+00 0.148729692104D+00 0.715672074825D-01 0.393107628509D-01 2 0.145627159334D+01 0.912219625012D+00 0.146251381128D+01 0.264948221362D+01 0.589772251777D+01 0.160956626532D+02 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 93 93 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment NEPTUNIUM [RN]7S(2)6D(1)5F(4), 6L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 93.00000 MASS NUMBER 237.00000 NUCLEAR RADIUS (COMPUTED) 0.14012125D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 0.1000000000D+01 28 0.9665338600D+05 0.1000000000D+01 0.1000000000D+01 29 0.6092241100D+05 0.1000000000D+01 0.1000000000D+01 30 0.3840051800D+05 0.1000000000D+01 0.1000000000D+01 31 0.2420455500D+05 0.1000000000D+01 0.1000000000D+01 32 0.1525657700D+05 0.1000000000D+01 0.1000000000D+01 33 0.9616501600D+04 0.1000000000D+01 0.1000000000D+01 34 0.6061458200D+04 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0.1000000000D+01 53 0.9423608800D+00 0.1000000000D+01 0.1000000000D+01 54 0.5939874300D+00 0.1000000000D+01 0.1000000000D+01 55 0.3744012300D+00 0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 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0.1000000000D+01 0.1000000000D+01 36 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 37 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 38 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 39 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 1 1 NUMBER OF OPEN SHELL CONFG 10 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 4.0 0.0 2 0.0 0.0 0.0 1.0 0.0 3.0 1.0 3 0.0 0.0 0.0 1.0 0.0 2.0 2.0 4 0.0 0.0 0.0 1.0 0.0 1.0 3.0 5 0.0 0.0 0.0 1.0 0.0 0.0 4.0 6 0.0 0.0 0.0 0.0 1.0 4.0 0.0 7 0.0 0.0 0.0 0.0 1.0 3.0 1.0 8 0.0 0.0 0.0 0.0 1.0 2.0 2.0 9 0.0 0.0 0.0 0.0 1.0 1.0 3.0 10 0.0 0.0 0.0 0.0 1.0 0.0 4.0 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- 0.400000000000 D+ 0.600000000000 F- 1.714285714286 F+ 2.285714285714 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.599400599400599D-02 2 0.639360639360639D-01 3 0.167832167832168D+00 4 0.134265734265734D+00 5 0.279720279720280D-01 6 0.899100899100899D-02 7 0.959040959040959D-01 8 0.251748251748252D+00 9 0.201398601398601D+00 10 0.419580419580420D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -25359.11245134 eone -42915.61583733 etwo 17556.50338599 Rewinding file 20 etot -25467.30131499 eone -28884.67135991 etwo 3417.37004492 Rewinding file 20 etot -28575.29190617 eone -40874.77770181 etwo 12299.48579564 Rewinding file 20 etot -28834.91372385 eone -38991.91292621 etwo 10156.99920235 Rewinding file 20 etot -28846.13308029 eone -39208.19594043 etwo 10362.06286014 Rewinding file 20 etot -28846.65051811 eone -39081.17935581 etwo 10234.52883770 Rewinding file 20 etot -28846.75222906 eone -39135.49353800 etwo 10288.74130894 Rewinding file 20 etot -28846.77297966 eone -39108.69496692 etwo 10261.92198726 Rewinding file 20 etot -28846.77732954 eone -39119.38550962 etwo 10272.60818008 Rewinding file 20 etot -28846.77831598 eone -39114.48530878 etwo 10267.70699280 Rewinding file 20 etot -28846.77856365 eone -39116.31861852 etwo 10269.54005487 Rewinding file 20 etot -28846.77863392 eone -39115.44662314 etwo 10268.66798921 Rewinding file 20 etot -28846.77865592 eone -39115.74015385 etwo 10268.96149794 Rewinding file 20 etot -28846.77866325 eone -39115.58019778 etwo 10268.80153453 Rewinding file 20 etot -28846.77866579 eone -39115.62279070 etwo 10268.84412491 Rewinding file 20 etot -28846.77866670 eone -39115.59132933 etwo 10268.81266263 Rewinding file 20 etot -28846.77866702 eone -39115.59601270 etwo 10268.81734568 Rewinding file 20 etot -28846.77866713 eone -39115.58905449 etwo 10268.81038736 Rewinding file 20 etot -28846.77866717 eone -39115.58890558 etwo 10268.81023841 Rewinding file 20 etot -28846.77866719 eone -39115.58713666 etwo 10268.80846947 Rewinding file 20 etot -28846.77866720 eone -39115.58676961 etwo 10268.80810242 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 NEPTUNIUM [RN]7S(2)6D(1)5F(4), 6L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 93.00000 NUCLEAR RADIUS 0.14012125D-03 MASS NUMBER 237.00000 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 1 1 1 1 ENERGIES TOTAL -0.28846778667196E+05 MASS -0.28818802459652D+05 KINETIC 0.64278797303176D+05 POTNTAL -0.64306773510719D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.402D-03 VCTR(SMAL) 0.493D-06 TOTL ENRGY 0.605D-08 D(LL)-MTRX 0.396D-03 D(SL)-MTRX 0.188D-05 D(SS)-MTRX 0.719D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.3930639D+03 -8.3091250D+02 -2.1368499D+02 -5.6537317D+01 -1.3197874D+01 -2.2228047D+00 -2.0585398D-01 ------------ 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-1.4996197D-08 8 7.1441576D-08 -1.8748472D-08 9 2.2414432D-07 -7.6264379D-08 10 5.2529051D-07 -1.5628919D-07 11 1.4391555D-06 -4.6619699D-07 12 3.6480050D-06 -1.1267603D-06 13 9.6906702D-06 -3.0800035D-06 14 2.5134973D-05 -7.8614281D-06 15 6.5920288D-05 -2.0822081D-05 16 1.6984184D-04 -5.3373100D-05 17 4.3134505D-04 -1.3607855D-04 18 1.0647308D-03 -3.3549935D-04 19 2.5697772D-03 -8.1184904D-04 20 6.0215031D-03 -1.9039753D-03 21 1.3351975D-02 -4.2296587D-03 22 2.7209957D-02 -8.6202707D-03 23 5.1341660D-02 -1.6317994D-02 24 8.9264489D-02 -2.8419813D-02 25 1.3653492D-01 -4.2943952D-02 26 1.8051926D-01 -5.4721493D-02 27 2.0940183D-01 -5.9905961D-02 28 2.0764810D-01 -5.1118550D-02 29 1.6837540D-01 -1.7777517D-02 30 1.0935338D-01 3.6734812D-02 31 5.4769897D-02 9.8251831D-02 32 1.9894650D-02 1.5229353D-01 33 4.9694284D-03 1.8599257D-01 34 9.0039656D-04 1.9384418D-01 35 1.6890144D-04 1.8016970D-01 36 7.1070980D-05 1.5296457D-01 37 3.6104900D-05 1.1913035D-01 38 3.0365034D-05 8.4485459D-02 39 1.4382536D-05 5.4029143D-02 40 1.1689905D-05 3.0662813D-02 41 3.1561941D-06 1.4903685D-02 42 2.8263834D-06 5.7893175D-03 43 -1.3249242D-07 1.6155132D-03 44 4.0434443D-07 2.8213331D-04 45 -1.1402449D-07 2.6332175D-05 46 2.5364095D-08 1.4630436D-06 47 1.1316675D-09 -4.1128626D-10 48 -1.5177678D-09 7.3431936D-10 49 4.8568572D-09 -2.1886621D-09 50 -1.6724113D-09 1.8045854D-09 51 1.3372716D-08 -6.2984748D-09 52 9.1381735D-09 2.3719581D-10 53 4.7439384D-08 -1.9247125D-08 54 7.6632900D-08 -1.8264002D-08 55 2.1483793D-07 -7.5152166D-08 56 4.4239133D-07 -1.2921800D-07 57 1.0672679D-06 -3.4807516D-07 58 2.3469700D-06 -7.2188927D-07 59 5.3942414D-06 -1.7164235D-06 60 1.2000898D-05 -3.7488814D-06 61 2.6874848D-05 -8.4877314D-06 62 5.8783550D-05 -1.8461487D-05 63 1.2618528D-04 -3.9793164D-05 64 2.6219163D-04 -8.2578749D-05 65 5.3110123D-04 -1.6771877D-04 66 1.0418191D-03 -3.2928589D-04 67 1.9288691D-03 -6.1080811D-04 68 3.2742842D-03 -1.0369587D-03 69 5.1395269D-03 -1.6329892D-03 70 7.4273967D-03 -2.3640747D-03 71 9.4327514D-03 -2.9661842D-03 72 1.0346083D-02 -3.1356726D-03 73 9.9523178D-03 -2.8468040D-03 74 8.1821469D-03 -2.0143341D-03 75 5.4993436D-03 -5.8128014D-04 76 2.9599894D-03 9.9317381D-04 77 1.2285425D-03 2.2024135D-03 78 3.6978733D-04 2.8292333D-03 79 7.6535849D-05 2.8632945D-03 80 1.1490357D-05 2.4727772D-03 81 1.7853065D-06 1.9044331D-03 82 6.2279720D-07 1.3397457D-03 83 2.6179831D-07 8.6456754D-04 84 1.8277152D-07 5.0804494D-04 85 7.1530058D-08 2.6920959D-04 86 4.8360837D-08 1.2659503D-04 87 1.0727495D-08 5.0984660D-05 88 8.0576346D-09 1.6410268D-05 89 -3.3841894D-10 3.7943583D-06 90 8.0035259D-10 5.4907146D-07 91 -1.8886574D-10 4.2460200D-08 92 3.4921032D-11 1.9551209D-09 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.429258078896D+05 0.124819203542D+03 0.134399329709D-01 0.254097867718D-03 0.619824090534D-05 0.185319832754D-06 2 0.688289664011D+04 0.316426673430D+02 0.555925532776D-01 0.373411342965D-02 0.287431938872D-03 0.249964114416D-04 3 0.162951903449D+04 0.115127939754D+02 0.144675558535D+00 0.241212156387D-01 0.442770929402D-02 0.885886033760D-03 4 0.442456638192D+03 0.492285902105D+01 0.314291197232D+00 0.111597082713D+00 0.430150492911D-01 0.178271519325D-01 5 0.110682225101D+03 0.216437413132D+01 0.657626585048D+00 0.482988718771D+00 0.383506590491D+00 0.326630974740D+00 6 0.221584746032D+02 0.908494219623D+00 0.146147262640D+01 0.238769466801D+01 0.425565239413D+01 0.823129073144D+01 7 0.201210439917D+01 0.292559254243D+00 0.427208123099D+01 0.207429756335D+02 0.112783147414D+03 0.683154128699D+03 P- 1 0.220563677285D+04 0.315646889069D+02 0.450072038625D-01 0.257275321545D-02 0.177440488918D-03 0.144964878733D-04 2 0.541679036736D+03 0.114093268580D+02 0.135965067708D+00 0.216883210609D-01 0.385140970048D-02 0.752911971666D-03 3 0.145863831465D+03 0.481177310638D+01 0.312651487741D+00 0.111324046054D+00 0.432443111353D-01 0.181517749997D-01 4 0.349179755471D+02 0.205458877789D+01 0.683715561293D+00 0.524489529222D+00 0.437010292851D+00 0.392656296567D+00 5 0.623576700309D+01 0.811919196569D+00 0.162190578539D+01 0.296028294034D+01 0.594870720895D+01 0.131155800159D+02 P+ 1 0.730941512375D+03 0.230635461298D+02 0.553338846764D-01 0.373342021881D-02 0.297783814709D-03 0.274550700145D-04 2 0.182858998201D+03 0.916978527273D+01 0.154457682385D+00 0.277625987635D-01 0.553531986767D-02 0.121060364404D-02 3 0.505256383052D+02 0.406745897493D+01 0.347956517470D+00 0.137561909118D+00 0.592837943900D-01 0.275883451622D-01 4 0.123185469465D+02 0.178472328781D+01 0.758847694848D+00 0.645756221530D+00 0.597180308879D+00 0.596047366433D+00 5 0.207742873204D+01 0.692651119371D+00 0.185919149938D+01 0.390035358004D+01 0.905754480974D+01 0.232327236923D+02 D- 1 0.103344405123D+03 0.905263840263D+01 0.133316570089D+00 0.208660646266D-01 0.376033956784D-02 0.768961532148D-03 2 0.274185680531D+02 0.388178055408D+01 0.344566285798D+00 0.136795426939D+00 0.600282854708D-01 0.288214746893D-01 3 0.586211701719D+01 0.156258274624D+01 0.848937420232D+00 0.818366546520D+00 0.870469822286D+00 0.101664854931D+01 4 0.471624730838D+00 0.417527245332D+00 0.310557869979D+01 0.115159216952D+02 0.503192814356D+02 0.256761378810D+03 D+ 1 0.911842363460D+02 0.860444612477D+01 0.138769889879D+00 0.224811242397D-01 0.417970597672D-02 0.879985838747D-03 2 0.242409516606D+02 0.372525921597D+01 0.355290096128D+00 0.145203021552D+00 0.655577913345D-01 0.323709096760D-01 3 0.516791137405D+01 0.150314917033D+01 0.876515267697D+00 0.872135369891D+00 0.957842794420D+00 0.115572796445D+01 4 0.401549857381D+00 0.396553583097D+00 0.325024035977D+01 0.125903234419D+02 0.573651832401D+02 0.304630046674D+03 F- 1 0.144167232959D+02 0.344978397339D+01 0.344187435005D+00 0.138445642453D+00 0.642310262597D-01 0.339910225587D-01 2 0.169999794843D+01 0.985468410909D+00 0.134784657257D+01 0.222748136220D+01 0.446969075039D+01 0.108783622889D+02 F+ 1 0.138794987867D+02 0.339113463147D+01 0.349464671323D+00 0.142567573154D+00 0.670406785161D-01 0.359459309005D-01 2 0.160709992874D+01 0.960244418889D+00 0.138559724409D+01 0.236503509437D+01 0.492938067298D+01 0.125290758838D+02 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 94 94 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment PLUTONIUM [RN]7S(2)5F(6), 7F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 94.00000 MASS NUMBER 244.00000 NUCLEAR RADIUS (COMPUTED) 0.14135184D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 0.1000000000D+01 28 0.9665338600D+05 0.1000000000D+01 0.1000000000D+01 29 0.6092241100D+05 0.1000000000D+01 0.1000000000D+01 30 0.3840051800D+05 0.1000000000D+01 0.1000000000D+01 31 0.2420455500D+05 0.1000000000D+01 0.1000000000D+01 32 0.1525657700D+05 0.1000000000D+01 0.1000000000D+01 33 0.9616501600D+04 0.1000000000D+01 0.1000000000D+01 34 0.6061458200D+04 0.1000000000D+01 0.1000000000D+01 35 0.3820648800D+04 0.1000000000D+01 0.1000000000D+01 36 0.2408225400D+04 0.1000000000D+01 0.1000000000D+01 37 0.1517948800D+04 0.1000000000D+01 0.1000000000D+01 38 0.9567911400D+03 0.1000000000D+01 0.1000000000D+01 39 0.6030830900D+03 0.1000000000D+01 0.1000000000D+01 40 0.3801343900D+03 0.1000000000D+01 0.1000000000D+01 41 0.2396057100D+03 0.1000000000D+01 0.1000000000D+01 42 0.1510279000D+03 0.1000000000D+01 0.1000000000D+01 43 0.9519566600D+02 0.1000000000D+01 0.1000000000D+01 44 0.6000358300D+02 0.1000000000D+01 0.1000000000D+01 45 0.3782136400D+02 0.1000000000D+01 0.1000000000D+01 46 0.2383950300D+02 0.1000000000D+01 0.1000000000D+01 47 0.1502647800D+02 0.1000000000D+01 0.1000000000D+01 48 0.9471466200D+01 0.1000000000D+01 0.1000000000D+01 49 0.5970039700D+01 0.1000000000D+01 0.1000000000D+01 50 0.3763026100D+01 0.1000000000D+01 0.1000000000D+01 51 0.2371904700D+01 0.1000000000D+01 0.1000000000D+01 52 0.1495055200D+01 0.1000000000D+01 0.1000000000D+01 53 0.9423608800D+00 0.1000000000D+01 0.1000000000D+01 54 0.5939874300D+00 0.1000000000D+01 0.1000000000D+01 55 0.3744012300D+00 0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 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0.0 0.0 0.0 0.0 0.0 4.0 2.0 4 0.0 0.0 0.0 0.0 0.0 3.0 3.0 5 0.0 0.0 0.0 0.0 0.0 2.0 4.0 6 0.0 0.0 0.0 0.0 0.0 1.0 5.0 7 0.0 0.0 0.0 0.0 0.0 0.0 6.0 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- 2.571428571429 F+ 3.428571428571 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.333000333000333D-03 2 0.159840159840160D-01 3 0.139860139860140D+00 4 0.372960372960373D+00 5 0.349650349650350D+00 6 0.111888111888112D+00 7 0.932400932400932D-02 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -26033.19468665 eone -44169.16030452 etwo 18135.96561787 Rewinding file 20 etot -26083.99959368 eone -29510.83855761 etwo 3426.83896393 Rewinding file 20 etot -29369.06921780 eone -42063.41319514 etwo 12694.34397734 Rewinding file 20 etot -29644.37248826 eone -40087.22345237 etwo 10442.85096411 Rewinding file 20 etot -29655.78518141 eone -40291.32601476 etwo 10635.54083336 Rewinding file 20 etot -29656.21882950 eone -40177.71288768 etwo 10521.49405819 Rewinding file 20 etot -29656.31690701 eone -40238.08882309 etwo 10581.77191608 Rewinding file 20 etot -29656.34671114 eone -40201.05572570 etwo 10544.70901456 Rewinding file 20 etot -29656.35552839 eone -40220.01323152 etwo 10563.65770313 Rewinding file 20 etot -29656.35817137 eone -40209.16092280 etwo 10552.80275143 Rewinding file 20 etot -29656.35892663 eone -40214.46241423 etwo 10558.10348760 Rewinding file 20 etot -29656.35914438 eone -40211.48783320 etwo 10555.12868882 Rewinding file 20 etot -29656.35920710 eone -40212.90235935 etwo 10556.54315224 Rewinding file 20 etot -29656.35922543 eone -40212.10177255 etwo 10555.74254711 Rewinding file 20 etot -29656.35923087 eone -40212.47327696 etwo 10556.11404609 Rewinding file 20 etot -29656.35923250 eone -40212.25839631 etwo 10555.89916381 Rewinding file 20 etot -29656.35923300 eone -40212.35524598 etwo 10555.99601298 Rewinding file 20 etot -29656.35923316 eone -40212.29742909 etwo 10555.93819593 Rewinding file 20 etot -29656.35923321 eone -40212.32250433 etwo 10555.96327112 Rewinding file 20 etot -29656.35923323 eone -40212.30688812 etwo 10555.94765489 Rewinding file 20 etot -29656.35923323 eone -40212.31334464 etwo 10555.95411141 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 PLUTONIUM [RN]7S(2)5F(6), 7F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 94.00000 NUCLEAR RADIUS 0.14135184D-03 MASS NUMBER 244.00000 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 1 1 ENERGIES TOTAL -0.29656359233232E+05 MASS -0.29625244231732D+05 KINETIC 0.66295672163802D+05 POTNTAL -0.66326787165302D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.122D-03 VCTR(SMAL) 0.184D-06 TOTL ENRGY 0.516D-08 D(LL)-MTRX 0.167D-03 D(SL)-MTRX 0.191D-05 D(SS)-MTRX 0.718D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.5088672D+03 -8.5606696D+02 -2.2073896D+02 -5.8612053D+01 -1.3622030D+01 -2.1785968D+00 -1.8884820D-01 ------------ 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3.0712515D-05 89 2.6445640D-09 9.6380053D-06 90 1.7059137D-09 2.0789718D-06 91 -1.1745993D-10 2.5364923D-07 92 4.6251752D-11 1.4271346D-08 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.449991483156D+05 0.127265481930D+03 0.132259443929D-01 0.246443136911D-03 0.592969216658D-05 0.174968385291D-06 2 0.728681726113D+04 0.323412645353D+02 0.546744291207D-01 0.361487162447D-02 0.273982479107D-03 0.234661539361D-04 3 0.172879490298D+04 0.117519748643D+02 0.142354548719D+00 0.233608186605D-01 0.422094636029D-02 0.831306722096D-03 4 0.471430787713D+03 0.502707768539D+01 0.308900490587D+00 0.107812339658D+00 0.408423781732D-01 0.166328476641D-01 5 0.119156397245D+03 0.221708553510D+01 0.644260385659D+00 0.463657407793D+00 0.360751861421D+00 0.301065264734D+00 6 0.233981673622D+02 0.921092144215D+00 0.144348069774D+01 0.233248410092D+01 0.411921949145D+01 0.791039214644D+01 7 0.177453510052D+01 0.278655605639D+00 0.446053367768D+01 0.226667659284D+02 0.129392267316D+03 0.824964950680D+03 P- 1 0.234338819982D+04 0.322696126731D+02 0.441943147422D-01 0.248421916663D-02 0.168600770204D-03 0.135781150517D-04 2 0.577447829457D+03 0.116495908598D+02 0.133692002232D+00 0.209782463446D-01 0.366500648082D-02 0.704913836358D-03 3 0.156231383427D+03 0.491626932313D+01 0.307051528541D+00 0.107385376023D+00 0.409659983322D-01 0.168832266494D-01 4 0.378071463445D+02 0.210674705438D+01 0.669066359857D+00 0.502399156043D+00 0.409773505511D+00 0.360446429722D+00 5 0.656418578080D+01 0.820946464177D+00 0.160591913709D+01 0.290730738371D+01 0.580756694103D+01 0.127563625222D+02 P+ 1 0.749672987371D+03 0.233523394891D+02 0.546610813575D-01 0.364359790187D-02 0.287135906519D-03 0.261567602216D-04 2 0.188189955048D+03 0.929848453301D+01 0.152419179633D+00 0.270385200273D-01 0.532041204034D-02 0.114828156851D-02 3 0.522819598161D+02 0.413473821342D+01 0.342633087327D+00 0.133388086018D+00 0.565949250599D-01 0.259220161227D-01 4 0.128689898770D+02 0.182147747128D+01 0.744802035807D+00 0.622293326070D+00 0.565150222615D+00 0.554113319268D+00 5 0.206901822924D+01 0.691673590814D+00 0.186152076138D+01 0.392006525202D+01 0.916866904000D+01 0.237692615504D+02 D- 1 0.106359407787D+03 0.918141085499D+01 0.131468759055D+00 0.202922586430D-01 0.360620812028D-02 0.727149462628D-03 2 0.284078575889D+02 0.395008095535D+01 0.338770344446D+00 0.132222881071D+00 0.570229380452D-01 0.268963197846D-01 3 0.613896818340D+01 0.159761749448D+01 0.831713153324D+00 0.786117167928D+00 0.820530872219D+00 0.941511268252D+00 D+ 1 0.935628170721D+02 0.871633787490D+01 0.136973822811D+00 0.219003703593D-01 0.401803786347D-02 0.834671097319D-03 2 0.250450849544D+02 0.378751398382D+01 0.349511500718D+00 0.140501159216D+00 0.623738109218D-01 0.302709054166D-01 3 0.539232612920D+01 0.153503979848D+01 0.859575623272D+00 0.839494052078D+00 0.905877973367D+00 0.107542673634D+01 F- 1 0.149637516485D+02 0.351641712602D+01 0.337291759629D+00 0.132805408722D+00 0.602492037244D-01 0.311499294444D-01 2 0.174307294499D+01 0.994018550449D+00 0.135488026613D+01 0.229725217243D+01 0.485365935757D+01 0.127856997231D+02 F+ 1 0.143948386347D+02 0.345549509260D+01 0.342549645671D+00 0.136821354364D+00 0.629236338756D-01 0.329669059487D-01 2 0.163018148866D+01 0.962471524194D+00 0.140619809592D+01 0.249867351870D+01 0.559685069753D+01 0.157971104318D+02 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 95 95 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- commentAMERICIUM [RN]7S(2)5F(7), 8S, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 95.00000 MASS NUMBER 243.00000 NUCLEAR RADIUS (COMPUTED) 0.14117749D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 0.1000000000D+01 28 0.9665338600D+05 0.1000000000D+01 0.1000000000D+01 29 0.6092241100D+05 0.1000000000D+01 0.1000000000D+01 30 0.3840051800D+05 0.1000000000D+01 0.1000000000D+01 31 0.2420455500D+05 0.1000000000D+01 0.1000000000D+01 32 0.1525657700D+05 0.1000000000D+01 0.1000000000D+01 33 0.9616501600D+04 0.1000000000D+01 0.1000000000D+01 34 0.6061458200D+04 0.1000000000D+01 0.1000000000D+01 35 0.3820648800D+04 0.1000000000D+01 0.1000000000D+01 36 0.2408225400D+04 0.1000000000D+01 0.1000000000D+01 37 0.1517948800D+04 0.1000000000D+01 0.1000000000D+01 38 0.9567911400D+03 0.1000000000D+01 0.1000000000D+01 39 0.6030830900D+03 0.1000000000D+01 0.1000000000D+01 40 0.3801343900D+03 0.1000000000D+01 0.1000000000D+01 41 0.2396057100D+03 0.1000000000D+01 0.1000000000D+01 42 0.1510279000D+03 0.1000000000D+01 0.1000000000D+01 43 0.9519566600D+02 0.1000000000D+01 0.1000000000D+01 44 0.6000358300D+02 0.1000000000D+01 0.1000000000D+01 45 0.3782136400D+02 0.1000000000D+01 0.1000000000D+01 46 0.2383950300D+02 0.1000000000D+01 0.1000000000D+01 47 0.1502647800D+02 0.1000000000D+01 0.1000000000D+01 48 0.9471466200D+01 0.1000000000D+01 0.1000000000D+01 49 0.5970039700D+01 0.1000000000D+01 0.1000000000D+01 50 0.3763026100D+01 0.1000000000D+01 0.1000000000D+01 51 0.2371904700D+01 0.1000000000D+01 0.1000000000D+01 52 0.1495055200D+01 0.1000000000D+01 0.1000000000D+01 53 0.9423608800D+00 0.1000000000D+01 0.1000000000D+01 54 0.5939874300D+00 0.1000000000D+01 0.1000000000D+01 55 0.3744012300D+00 0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 0.1632886600D+10 0.1000000000D+01 0.1000000000D+01 8 0.1020903400D+10 0.1000000000D+01 0.1000000000D+01 9 0.6382830200D+09 0.1000000000D+01 0.1000000000D+01 10 0.3990634200D+09 0.1000000000D+01 0.1000000000D+01 11 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1559908700D+09 0.1000000000D+01 0.1000000000D+01 13 0.9752765600D+08 0.1000000000D+01 0.1000000000D+01 14 0.6097564500D+08 0.1000000000D+01 0.1000000000D+01 15 0.3812282000D+08 0.1000000000D+01 0.1000000000D+01 16 0.2383491700D+08 0.1000000000D+01 0.1000000000D+01 17 0.1490192100D+08 0.1000000000D+01 0.1000000000D+01 18 0.9316888000D+07 0.1000000000D+01 0.1000000000D+01 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5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 7 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 1.0 2 0.0 0.0 0.0 0.0 0.0 5.0 2.0 3 0.0 0.0 0.0 0.0 0.0 4.0 3.0 4 0.0 0.0 0.0 0.0 0.0 3.0 4.0 5 0.0 0.0 0.0 0.0 0.0 2.0 5.0 6 0.0 0.0 0.0 0.0 0.0 1.0 6.0 7 0.0 0.0 0.0 0.0 0.0 0.0 7.0 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- 3.000000000000 F+ 4.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.233100233100233D-02 2 0.489510489510490D-01 3 0.244755244755245D+00 4 0.407925407925408D+00 5 0.244755244755245D+00 6 0.489510489510490D-01 7 0.233100233100233D-02 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -26748.93379183 eone -45394.65529499 etwo 18645.72150316 Rewinding file 20 etot -26775.43597040 eone -30267.84446991 etwo 3492.40849951 Rewinding file 20 etot -30182.61441061 eone -43235.86027063 etwo 13053.24586002 Rewinding file 20 etot -30469.97436485 eone -41177.24332100 etwo 10707.26895616 Rewinding file 20 etot -30481.71076140 eone -41401.13324560 etwo 10919.42248419 Rewinding file 20 etot -30482.17803597 eone -41279.48778648 etwo 10797.30975050 Rewinding file 20 etot -30482.28644686 eone -41345.59181510 etwo 10863.30536824 Rewinding file 20 etot -30482.32021501 eone -41304.01228211 etwo 10821.69206709 Rewinding file 20 etot -30482.33055263 eone -41325.90132063 etwo 10843.57076800 Rewinding file 20 etot -30482.33376201 eone -41313.09000295 etwo 10830.75624094 Rewinding file 20 etot -30482.33471353 eone -41319.60376377 etwo 10837.26905023 Rewinding file 20 etot -30482.33499707 eone -41315.87509872 etwo 10833.54010165 Rewinding file 20 etot -30482.33508091 eone -41317.73883001 etwo 10835.40374910 Rewinding file 20 etot -30482.33510589 eone -41316.67046825 etwo 10834.33536236 Rewinding file 20 etot -30482.33511336 eone -41317.19740613 etwo 10834.86229277 Rewinding file 20 etot -30482.33511561 eone -41316.89238102 etwo 10834.55726541 Rewinding file 20 etot -30482.33511630 eone -41317.04080224 etwo 10834.70568595 Rewinding file 20 etot -30482.33511651 eone -41316.95355882 etwo 10834.61844232 Rewinding file 20 etot -30482.33511657 eone -41316.99530509 etwo 10834.66018851 Rewinding file 20 etot -30482.33511659 eone -41316.97029710 etwo 10834.63518051 Rewinding file 20 etot -30482.33511660 eone -41316.98197842 etwo 10834.64686182 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 commentAMERICIUM [RN]7S(2)5F(7), 8S, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 95.00000 NUCLEAR RADIUS 0.14117749D-03 MASS NUMBER 243.00000 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 1 1 ENERGIES TOTAL -0.30482335116599E+05 MASS -0.30448209240186D+05 KINETIC 0.68371163652757D+05 POTNTAL -0.68405289529170D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.173D-03 VCTR(SMAL) 0.366D-06 TOTL ENRGY 0.685D-08 D(LL)-MTRX 0.273D-03 D(SL)-MTRX 0.125D-05 D(SS)-MTRX 0.629D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.6272781D+03 -8.8202346D+02 -2.2814540D+02 -6.0911515D+01 -1.4227570D+01 -2.2537977D+00 -1.9128142D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -5.1380265D-09 2.1670019D-09 -1.0583344D-09 5.5153184D-10 2.7883746D-10 -1.2346049D-10 -3.2923375D-11 2 3.5486249D-08 -1.4963846D-08 7.3109354D-09 -3.8114686D-09 -1.9261054D-09 8.5269155D-10 2.2763474D-10 3 -1.4126180D-07 5.9552836D-08 -2.9109485D-08 1.5183212D-08 7.6686093D-09 -3.3939850D-09 -9.0695608D-10 4 4.4557474D-07 -1.8779082D-07 9.1838505D-08 -4.7927079D-08 -2.4192470D-08 1.0703185D-08 2.8624483D-09 5 -1.2709338D-06 5.3548567D-07 -2.6200183D-07 1.3679675D-07 6.9013560D-08 -3.0520552D-08 -8.1670622D-09 6 3.4904566D-06 -1.4702362D-06 7.1963724D-07 -3.7589292D-07 -1.8954937D-07 8.3795478D-08 2.2431125D-08 7 -9.4700946D-06 3.9880093D-06 -1.9525697D-06 1.0202092D-06 5.1427911D-07 -2.2728510D-07 -6.0854089D-08 8 2.5389638D-05 -1.0689894D-05 5.2348446D-06 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-2.8959887D-04 86 7.6283230D-08 -1.4189367D-04 87 2.5955516D-08 -6.0681701D-05 88 1.0149215D-08 -2.1300833D-05 89 2.6662834D-09 -5.5573185D-06 90 -1.3795891D-09 -9.1483458D-07 91 9.0497531D-10 -8.0744663D-08 92 -7.3048209D-10 -1.0703127D-09 4F+ 5F+ -1.7314756D+01 -2.9251666D-01 ------------ ------------ 1 7.9826645D-10 -2.7298766D-10 2 -1.2951397D-09 5.0073191D-10 3 3.9530495D-09 -1.5198744D-09 4 -1.8333262D-09 1.1424877D-09 5 1.1349364D-08 -4.7114757D-09 6 8.5728432D-09 -9.1893337D-10 7 4.5462232D-08 -1.7677623D-08 8 8.7628940D-08 -2.3397896D-08 9 2.5861399D-07 -9.0827056D-08 10 6.2547479D-07 -1.8993494D-07 11 1.6761073D-06 -5.5768666D-07 12 4.2919917D-06 -1.3562022D-06 13 1.1304465D-05 -3.6841530D-06 14 2.9387305D-05 -9.4122459D-06 15 7.6716520D-05 -2.4834684D-05 16 1.9729564D-04 -6.3515049D-05 17 4.9867542D-04 -1.6121637D-04 18 1.2271057D-03 -3.9621919D-04 19 2.9521633D-03 -9.5592967D-04 20 6.8818829D-03 -2.2304045D-03 21 1.5102249D-02 -4.9033508D-03 22 3.0450287D-02 -9.8890384D-03 23 5.6961753D-02 -1.8569868D-02 24 9.7534698D-02 -3.1807134D-02 25 1.4582337D-01 -4.6778216D-02 26 1.8880845D-01 -5.8064327D-02 27 2.1397218D-01 -6.1568245D-02 28 2.0428399D-01 -4.7479848D-02 29 1.5729776D-01 -6.1738023D-03 30 9.5514327D-02 5.4431414D-02 31 4.3777724D-02 1.1712118D-01 32 1.4334894D-02 1.6552308D-01 33 3.2533971D-03 1.8890534D-01 34 6.1658775D-04 1.8711712D-01 35 1.6627116D-04 1.6814137D-01 36 1.0023390D-04 1.4060348D-01 37 6.0074821D-05 1.1025802D-01 38 5.0275008D-05 8.0536040D-02 39 2.7309517D-05 5.4196625D-02 40 2.1169420D-05 3.3069369D-02 41 8.1036732D-06 1.7783115D-02 42 5.7219289D-06 7.9478698D-03 43 7.3646081D-07 2.6863536D-03 44 7.1816679D-07 5.9179179D-04 45 -1.0390249D-07 7.0020776D-05 46 3.0577825D-08 3.1349534D-06 47 1.2812704D-09 -4.8508519D-10 48 -1.5516848D-09 8.3541175D-10 49 5.1079780D-09 -2.5091242D-09 50 -8.0285804D-10 1.9283676D-09 51 1.3797484D-08 -7.1782758D-09 52 1.3548120D-08 -3.0210487D-10 53 5.1691319D-08 -2.2305970D-08 54 9.5081392D-08 -2.3011977D-08 55 2.4464025D-07 -8.8726305D-08 56 5.2646473D-07 -1.5668197D-07 57 1.2361516D-06 -4.1448435D-07 58 2.7553194D-06 -8.6658683D-07 59 6.2754156D-06 -2.0478768D-06 60 1.4008375D-05 -4.4804122D-06 61 3.1232299D-05 -1.0109196D-05 62 6.8220222D-05 -2.1946890D-05 63 1.4577626D-04 -4.7108479D-05 64 3.0204111D-04 -9.7475224D-05 65 6.1000549D-04 -1.9743632D-04 66 1.1906084D-03 -3.8570154D-04 67 2.1815757D-03 -7.0802619D-04 68 3.6640536D-03 -1.1894907D-03 69 5.7025385D-03 -1.8584256D-03 70 8.1163775D-03 -2.6460612D-03 71 1.0074999D-02 -3.2311399D-03 72 1.0821582D-02 -3.3273145D-03 73 1.0170203D-02 -2.9260196D-03 74 8.0501679D-03 -1.8712720D-03 75 5.1378707D-03 -2.0262119D-04 76 2.5855571D-03 1.4719051D-03 77 9.8203217D-04 2.6255021D-03 78 2.6645956D-04 3.0750718D-03 79 5.0107295D-05 2.9081681D-03 80 7.8688699D-06 2.3869749D-03 81 1.7570973D-06 1.7772940D-03 82 8.7845519D-07 1.2314798D-03 83 4.3557628D-07 8.0017705D-04 84 3.0264169D-07 4.8429445D-04 85 1.3583166D-07 2.7004369D-04 86 8.7582174D-08 1.3653046D-04 87 2.7590350D-08 6.0834969D-05 88 1.6308803D-08 2.2528783D-05 89 1.6753971D-09 6.3094522D-06 90 1.4248364D-09 1.1516976D-06 91 -1.7755028D-10 1.1291309D-07 92 4.2860190D-11 4.1880681D-09 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.472270530744D+05 0.129783915288D+03 0.130148362266D-01 0.239011867331D-03 0.567281482281D-05 0.165204719200D-06 2 0.772489513625D+04 0.330620709756D+02 0.537706706168D-01 0.349942265125D-02 0.261167122262D-03 0.220306781301D-04 3 0.183652001289D+04 0.119974354052D+02 0.140076405952D+00 0.226263989491D-01 0.402440976648D-02 0.780245728160D-03 4 0.502941954165D+03 0.513372787274D+01 0.303626825270D+00 0.104174076496D+00 0.387902456930D-01 0.155246889511D-01 5 0.128496197545D+03 0.227168846043D+01 0.631032909237D+00 0.444862798693D+00 0.339000821879D+00 0.277019198906D+00 6 0.253355334440D+02 0.943786612845D+00 0.141197868203D+01 0.223243460352D+01 0.385854232748D+01 0.725395725509D+01 7 0.186640932280D+01 0.282334292774D+00 0.440252482872D+01 0.220976708439D+02 0.124708355083D+03 0.786693446532D+03 P- 1 0.249253159308D+04 0.329963416019D+02 0.433942085825D-01 0.239863562228D-02 0.160199360757D-03 0.127200090886D-04 2 0.616260523200D+03 0.118959613546D+02 0.131463068275D+00 0.202935385345D-01 0.348821240970D-02 0.660132946793D-03 3 0.167512965947D+03 0.502307701999D+01 0.301583911984D+00 0.103609548675D+00 0.388217359481D-01 0.157113422678D-01 4 0.410100808730D+02 0.216110932572D+01 0.654485143561D+00 0.480792259333D+00 0.383559852602D+00 0.329898782417D+00 5 0.714007057781D+01 0.841894891860D+00 0.156924829068D+01 0.277702067947D+01 0.542420599951D+01 0.116536954831D+02 P+ 1 0.768715585510D+03 0.236420303863D+02 0.540030261358D-01 0.355681881340D-02 0.276973445180D-03 0.249325779358D-04 2 0.193629022365D+03 0.942773634031D+01 0.150428586709D+00 0.263407250542D-01 0.511601252865D-02 0.108978439651D-02 3 0.540825224791D+02 0.420240183180D+01 0.337454584436D+00 0.129391139216D+00 0.540604702952D-01 0.243763676899D-01 4 0.134619543095D+02 0.186026494605D+01 0.730489804930D+00 0.598669056709D+00 0.533206703446D+00 0.512585405999D+00 5 0.215213814234D+01 0.704248279350D+00 0.182964702830D+01 0.378922865514D+01 0.872257933026D+01 0.222736683628D+02 D- 1 0.109432070163D+03 0.931066357125D+01 0.129666298050D+00 0.197403231899D-01 0.346001269087D-02 0.688044516237D-03 2 0.294206539979D+02 0.401867243061D+01 0.333152443936D+00 0.127866835004D+00 0.542096355719D-01 0.251258890167D-01 3 0.645274936285D+01 0.163672125877D+01 0.812976801321D+00 0.751115726480D+00 0.766102857893D+00 0.858682798102D+00 D+ 1 0.959730023176D+02 0.882826477322D+01 0.135223129272D+00 0.213416402207D-01 0.386453847374D-02 0.792215824767D-03 2 0.258640138492D+02 0.384987970657D+01 0.343913435287D+00 0.136021877216D+00 0.593916874791D-01 0.283376273840D-01 3 0.565059867735D+01 0.157124834415D+01 0.840741589762D+00 0.803135684678D+00 0.847440771757D+00 0.983458643801D+00 F- 1 0.155186221443D+02 0.358271514941D+01 0.330709938862D+00 0.127539597901D+00 0.566150358858D-01 0.286150108939D-01 2 0.190038656517D+01 0.103988677620D+01 0.129142095559D+01 0.207544067530D+01 0.412910080633D+01 0.101826438832D+02 F+ 1 0.149168199204D+02 0.351947483115D+01 0.335950962871D+00 0.131456754280D+00 0.591654508422D-01 0.303078131617D-01 2 0.177611615337D+01 0.100672148820D+01 0.134011320983D+01 0.225611438774D+01 0.475647034576D+01 0.125660493620D+02 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 96 96 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment CURIUM [RN]7S(2)6D(1)5F(7), 9D, 28s21p15d13f gaussian nucleus Cm Blend23 term54 add spdf 10 terms NUCLEAR CHARGE 96.00000 MASS NUMBER 247.00000 NUCLEAR RADIUS (COMPUTED) 0.14187203D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 0.1000000000D+01 28 0.9665338600D+05 0.1000000000D+01 0.1000000000D+01 29 0.6092241100D+05 0.1000000000D+01 0.1000000000D+01 30 0.3840051800D+05 0.1000000000D+01 0.1000000000D+01 31 0.2420455500D+05 0.1000000000D+01 0.1000000000D+01 32 0.1525657700D+05 0.1000000000D+01 0.1000000000D+01 33 0.9616501600D+04 0.1000000000D+01 0.1000000000D+01 34 0.6061458200D+04 0.1000000000D+01 0.1000000000D+01 35 0.3820648800D+04 0.1000000000D+01 0.1000000000D+01 36 0.2408225400D+04 0.1000000000D+01 0.1000000000D+01 37 0.1517948800D+04 0.1000000000D+01 0.1000000000D+01 38 0.9567911400D+03 0.1000000000D+01 0.1000000000D+01 39 0.6030830900D+03 0.1000000000D+01 0.1000000000D+01 40 0.3801343900D+03 0.1000000000D+01 0.1000000000D+01 41 0.2396057100D+03 0.1000000000D+01 0.1000000000D+01 42 0.1510279000D+03 0.1000000000D+01 0.1000000000D+01 43 0.9519566600D+02 0.1000000000D+01 0.1000000000D+01 44 0.6000358300D+02 0.1000000000D+01 0.1000000000D+01 45 0.3782136400D+02 0.1000000000D+01 0.1000000000D+01 46 0.2383950300D+02 0.1000000000D+01 0.1000000000D+01 47 0.1502647800D+02 0.1000000000D+01 0.1000000000D+01 48 0.9471466200D+01 0.1000000000D+01 0.1000000000D+01 49 0.5970039700D+01 0.1000000000D+01 0.1000000000D+01 50 0.3763026100D+01 0.1000000000D+01 0.1000000000D+01 51 0.2371904700D+01 0.1000000000D+01 0.1000000000D+01 52 0.1495055200D+01 0.1000000000D+01 0.1000000000D+01 53 0.9423608800D+00 0.1000000000D+01 0.1000000000D+01 54 0.5939874300D+00 0.1000000000D+01 0.1000000000D+01 55 0.3744012300D+00 0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 0.1632886600D+10 0.1000000000D+01 0.1000000000D+01 8 0.1020903400D+10 0.1000000000D+01 0.1000000000D+01 9 0.6382830200D+09 0.1000000000D+01 0.1000000000D+01 10 0.3990634200D+09 0.1000000000D+01 0.1000000000D+01 11 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1559908700D+09 0.1000000000D+01 0.1000000000D+01 13 0.9752765600D+08 0.1000000000D+01 0.1000000000D+01 14 0.6097564500D+08 0.1000000000D+01 0.1000000000D+01 15 0.3812282000D+08 0.1000000000D+01 0.1000000000D+01 16 0.2383491700D+08 0.1000000000D+01 0.1000000000D+01 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0.1000000000D+01 46 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 1 1 1 1 NUMBER OF OPEN SHELL CONFG 14 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 6.0 1.0 2 0.0 0.0 0.0 1.0 0.0 5.0 2.0 3 0.0 0.0 0.0 1.0 0.0 4.0 3.0 4 0.0 0.0 0.0 1.0 0.0 3.0 4.0 5 0.0 0.0 0.0 1.0 0.0 2.0 5.0 6 0.0 0.0 0.0 1.0 0.0 1.0 6.0 7 0.0 0.0 0.0 1.0 0.0 0.0 7.0 8 0.0 0.0 0.0 0.0 1.0 6.0 1.0 9 0.0 0.0 0.0 0.0 1.0 5.0 2.0 10 0.0 0.0 0.0 0.0 1.0 4.0 3.0 11 0.0 0.0 0.0 0.0 1.0 3.0 4.0 12 0.0 0.0 0.0 0.0 1.0 2.0 5.0 13 0.0 0.0 0.0 0.0 1.0 1.0 6.0 14 0.0 0.0 0.0 0.0 1.0 0.0 7.0 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+ 0.000000000000 P- 0.000000000000 P+ 0.000000000000 D- 0.400000000000 D+ 0.600000000000 F- 3.000000000000 F+ 4.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.932400932400932D-03 2 0.195804195804196D-01 3 0.979020979020979D-01 4 0.163170163170163D+00 5 0.979020979020979D-01 6 0.195804195804196D-01 7 0.932400932400932D-03 8 0.139860139860140D-02 9 0.293706293706294D-01 10 0.146853146853147D+00 11 0.244755244755245D+00 12 0.146853146853147D+00 13 0.293706293706294D-01 14 0.139860139860140D-02 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -27507.48779824 eone -46588.57271167 etwo 19081.08491344 Rewinding file 20 etot -27535.69718396 eone -31145.95409308 etwo 3610.25690913 Rewinding file 20 etot -31248.81612146 eone -43013.63990019 etwo 11764.82377874 Rewinding file 20 etot -31306.51579311 eone -42689.15199426 etwo 11382.63620115 Rewinding file 20 etot -31321.04929158 eone -42520.87611658 etwo 11199.82682500 Rewinding file 20 etot -31323.84506116 eone -42448.18377871 etwo 11124.33871755 Rewinding file 20 etot -31324.30309958 eone -42432.48167090 etwo 11108.17857133 Rewinding file 20 etot -31324.39525729 eone -42430.15932839 etwo 11105.76407110 Rewinding file 20 etot -31324.41859514 eone -42428.74881717 etwo 11104.33022203 Rewinding file 20 etot -31324.42543354 eone -42427.81321902 etwo 11103.38778547 Rewinding file 20 etot -31324.42777780 eone -42427.25978717 etwo 11102.83200937 Rewinding file 20 etot -31324.42871349 eone -42426.93710470 etwo 11102.50839120 Rewinding file 20 etot -31324.42912847 eone -42426.74273114 etwo 11102.31360267 Rewinding file 20 etot -31324.42932371 eone -42426.62112493 etwo 11102.19180122 Rewinding file 20 etot -31324.42941864 eone -42426.54207694 etwo 11102.11265830 Rewinding file 20 etot -31324.42946562 eone -42426.48924870 etwo 11102.05978308 Rewinding file 20 etot -31324.42948914 eone -42426.45316015 etwo 11102.02367101 Rewinding file 20 etot -31324.42950099 eone -42426.42811447 etwo 11101.99861348 Rewinding file 20 etot -31324.42950699 eone -42426.41058217 etwo 11101.98107518 Rewinding file 20 etot -31324.42951004 eone -42426.39821016 etwo 11101.96870012 Rewinding file 20 etot -31324.42951159 eone -42426.38945922 etwo 11101.95994763 Rewinding file 20 etot -31324.42951238 eone -42426.38322080 etwo 11101.95370842 Rewinding file 20 etot -31324.42951278 eone -42426.37881688 etwo 11101.94930410 Rewinding file 20 etot -31324.42951299 eone -42426.37558949 etwo 11101.94607650 Rewinding file 20 etot -31324.42951309 eone -42426.37332252 etwo 11101.94380943 Rewinding file 20 etot -31324.42951315 eone -42426.37179307 etwo 11101.94227992 Rewinding file 20 etot -31324.42951318 eone -42426.37057104 etwo 11101.94105786 Rewinding file 20 etot -31324.42951319 eone -42426.36976228 etwo 11101.94024909 Rewinding file 20 etot -31324.42951320 eone -42426.36914622 etwo 11101.93963302 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 CURIUM [RN]7S(2)6D(1)5F(7), 9D, 28s21p15d13f gaussian nucleus Cm Blend23 term54 add spdf 10 terms NUCLEAR CHARGE 96.00000 NUCLEAR RADIUS 0.14187203D-03 MASS NUMBER 247.00000 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 1 1 1 1 ENERGIES TOTAL -0.31324429513196E+05 MASS -0.31286667622815D+05 KINETIC 0.70502019158489D+05 POTNTAL -0.70539781048870D+05 SCF ITERATION NO 29 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.197D-03 VCTR(SMAL) 0.377D-06 TOTL ENRGY 0.701D-08 D(LL)-MTRX 0.678D-03 D(SL)-MTRX 0.271D-05 D(SS)-MTRX 0.731D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.7481868D+03 -9.0879626D+02 -2.3593144D+02 -6.3465290D+01 -1.5043634D+01 -2.4702129D+00 -2.1670016D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -1.4420199D-08 6.1063907D-09 -2.9913108D-09 1.5643878D-09 7.9306987D-10 3.5569025D-10 1.0231942D-10 2 9.2041253D-08 -3.8975770D-08 1.9094056D-08 -9.9868507D-09 -5.0628476D-09 -2.2705853D-09 -6.5323374D-10 3 -3.2968647D-07 1.3960720D-07 -6.8399135D-08 3.5780638D-08 1.8138753D-08 8.1343167D-09 2.3404224D-09 4 9.1398035D-07 -3.8701788D-07 1.8963891D-07 -9.9223377D-08 -5.0298896D-08 -2.2554275D-08 -6.4899085D-09 5 -2.2627062D-06 9.5807690D-07 -4.6952920D-07 2.4572942D-07 1.2456007D-07 5.5846151D-08 1.6070560D-08 6 5.4122591D-06 -2.2914931D-06 1.1231862D-06 -5.8798006D-07 -2.9802747D-07 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2.4933168D-05 88 -3.2423858D-09 6.0665488D-06 89 4.1681956D-10 1.0266522D-06 90 1.5582532D-09 1.1063080D-07 91 -7.8143285D-10 1.2677388D-08 92 7.1299841D-10 -6.0323968D-10 4F+ 5F+ -1.8426500D+01 -4.8574478D-01 ------------ ------------ 1 8.6143065D-10 -3.1247357D-10 2 -1.3647967D-09 5.5426138D-10 3 4.1656332D-09 -1.6840427D-09 4 -1.6849594D-09 1.1412822D-09 5 1.1738370D-08 -5.1129047D-09 6 1.0350207D-08 -1.6927478D-09 7 4.7596642D-08 -1.9455808D-08 8 9.7733456D-08 -2.8746610D-08 9 2.7577360D-07 -1.0253762D-07 10 6.8340776D-07 -2.2353152D-07 11 1.8019405D-06 -6.3824213D-07 12 4.6518278D-06 -1.5745140D-06 13 1.2178282D-05 -4.2353565D-06 14 3.1727398D-05 -1.0867028D-05 15 8.2579922D-05 -2.8552992D-05 16 2.1225015D-04 -7.3036437D-05 17 5.3508130D-04 -1.8482884D-04 18 1.3149381D-03 -4.5379598D-04 19 3.1580449D-03 -1.0928621D-03 20 7.3416706D-03 -2.5433256D-03 21 1.6025490D-02 -5.5607815D-03 22 3.2149745D-02 -1.1161108D-02 23 5.9878577D-02 -2.0871681D-02 24 1.0170573D-01 -3.5433109D-02 25 1.5035124D-01 -5.1396584D-02 26 1.9273912D-01 -6.2992586D-02 27 2.1573735D-01 -6.5557334D-02 28 2.0182765D-01 -4.7343917D-02 29 1.5138030D-01 6.3737172D-04 30 8.8918522D-02 6.7466405D-02 31 3.9001289D-02 1.3378677D-01 32 1.2100555D-02 1.8165445D-01 33 2.6055858D-03 2.0043914D-01 34 5.0407285D-04 1.9185118D-01 35 1.5465116D-04 1.6549642D-01 36 9.7511381D-05 1.3061417D-01 37 5.5785963D-05 9.3953801D-02 38 4.2029410D-05 6.0717509D-02 39 1.8541228D-05 3.4689768D-02 40 1.2863296D-05 1.7033850D-02 41 2.4803150D-06 6.8421769D-03 42 2.3894678D-06 2.0643128D-03 43 -4.4760362D-07 4.3230598D-04 44 3.8144492D-07 5.8330036D-05 45 -1.2802813D-07 6.7497067D-06 46 2.6927140D-08 4.4136653D-07 47 1.3459852D-09 -5.3697414D-10 48 -1.4882014D-09 8.5418170D-10 49 5.0345800D-09 -2.6130033D-09 50 8.5022185D-11 1.6724510D-09 51 1.3359801D-08 -7.3832745D-09 52 1.6968784D-08 -1.7028451D-09 53 5.2636221D-08 -2.3872832D-08 54 1.0707624D-07 -2.9099375D-08 55 2.5853802D-07 -9.9077968D-08 56 5.7570739D-07 -1.8500603D-07 57 1.3245874D-06 -4.7247196D-07 58 2.9839265D-06 -1.0056676D-06 59 6.7505778D-06 -2.3503949D-06 60 1.5112613D-05 -5.1693028D-06 61 3.3595163D-05 -1.1613750D-05 62 7.3357498D-05 -2.5224928D-05 63 1.5636225D-04 -5.3987050D-05 64 3.2359216D-04 -1.1161364D-04 65 6.5248629D-04 -2.2569155D-04 66 1.2701203D-03 -4.3979278D-04 67 2.3148587D-03 -8.0291205D-04 68 3.8684864D-03 -1.3424516D-03 69 5.9948026D-03 -2.0888417D-03 70 8.4639064D-03 -2.9478228D-03 71 1.0388084D-02 -3.5502003D-03 72 1.1047107D-02 -3.6097802D-03 73 1.0254482D-02 -3.1157476D-03 74 7.9536705D-03 -1.8661287D-03 75 4.9447490D-03 1.9597259D-05 76 2.4070857D-03 1.8245009D-03 77 8.7491109D-04 2.9991422D-03 78 2.2493311D-04 3.3747882D-03 79 4.0130236D-05 3.0857471D-03 80 6.4330741D-06 2.4473770D-03 81 1.6341537D-06 1.7493457D-03 82 8.5464462D-07 1.1439948D-03 83 4.0441711D-07 6.8185650D-04 84 2.5308121D-07 3.6512000D-04 85 9.2124985D-08 1.7284852D-04 86 5.3300542D-08 7.0326415D-05 87 8.3469301D-09 2.3406821D-05 88 6.8658850D-09 5.8514416D-06 89 -1.1076637D-09 1.0153779D-06 90 7.7135470D-10 1.1350900D-07 91 -2.1769659D-10 1.0887533D-08 92 3.8429339D-11 5.8926855D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.495581353050D+05 0.132360654559D+03 0.128071467330D-01 0.231815279896D-03 0.542765384290D-05 0.156014592268D-06 2 0.818880257757D+04 0.338027498811D+02 0.528825128360D-01 0.338782009994D-02 0.248974062045D-03 0.206860014427D-04 3 0.195073762905D+04 0.122486010314D+02 0.137842778154D+00 0.219177920006D-01 0.383777018787D-02 0.732517599409D-03 4 0.536483035565D+03 0.524265035048D+01 0.298471479801D+00 0.100678784184D+00 0.368528891384D-01 0.144967896078D-01 5 0.138618336963D+03 0.232828264974D+01 0.617940178586D+00 0.426595556911D+00 0.318230086781D+00 0.254447654858D+00 6 0.281034791483D+02 0.977588122712D+00 0.136749728989D+01 0.209210200849D+01 0.349374520621D+01 0.633572596622D+01 7 0.238198816232D+01 0.306292870185D+00 0.408136765368D+01 0.189654824712D+02 0.989094814718D+02 0.575902480467D+03 P- 1 0.265296662157D+04 0.337456173773D+02 0.426065624346D-01 0.231589077840D-02 0.152213004220D-03 0.119180429408D-04 2 0.658089141034D+03 0.121486249290D+02 0.129276815225D+00 0.196330734838D-01 0.332046639127D-02 0.618334467252D-03 3 0.179711121366D+03 0.513226881831D+01 0.296243436248D+00 0.999879090923D-01 0.368022380655D-01 0.146278065148D-01 4 0.445469412859D+02 0.221785554240D+01 0.639971258628D+00 0.459678417292D+00 0.358389676962D+00 0.301051532853D+00 5 0.802917908108D+01 0.876134292601D+00 0.151255187053D+01 0.257684296912D+01 0.483675661308D+01 0.996819367403D+01 P+ 1 0.788074028665D+03 0.239326423694D+02 0.533592054836D-01 0.347294477891D-02 0.267269005321D-03 0.237775093990D-04 2 0.199178501381D+03 0.955755880068D+01 0.148484059966D+00 0.256679189038D-01 0.492148171564D-02 0.103483413664D-02 3 0.559284619009D+02 0.427046291413D+01 0.332414218346D+00 0.125560471067D+00 0.516689747721D-01 0.229406785371D-01 4 0.141028199850D+02 0.190130389937D+01 0.715904410016D+00 0.574920860214D+00 0.501477517038D+00 0.471762217205D+00 5 0.234701304856D+01 0.732406756392D+00 0.176215939482D+01 0.350883690044D+01 0.774781112749D+01 0.189340776293D+02 D- 1 0.112563412031D+03 0.944041144315D+01 0.127907383120D+00 0.192091350886D-01 0.332124770892D-02 0.651440183809D-03 2 0.304575421257D+02 0.408757346288D+01 0.327702653489D+00 0.123712240302D+00 0.515720804684D-01 0.234946067448D-01 3 0.680699248810D+01 0.168006506372D+01 0.792910305417D+00 0.713992998371D+00 0.708745194607D+00 0.771690781447D+00 4 0.506209705195D+00 0.431759799991D+00 0.302546971221D+01 0.110425074053D+02 0.479605232462D+02 0.245141348450D+03 D+ 1 0.984149346067D+02 0.894023179532D+01 0.133516031964D+00 0.208038118141D-01 0.371869342112D-02 0.752405226230D-03 2 0.266980139327D+02 0.391237310278D+01 0.338485614362D+00 0.131749506810D+00 0.565941949358D-01 0.265542728949D-01 3 0.594616506645D+01 0.161199362522D+01 0.820199427465D+00 0.763767571958D+00 0.784382556899D+00 0.884206755107D+00 4 0.422496576403D+00 0.407312470985D+00 0.318527793645D+01 0.122136059593D+02 0.556089530735D+02 0.297280073633D+03 F- 1 0.160814598668D+02 0.364871304428D+01 0.324416839569D+00 0.122611314501D+00 0.532874816420D-01 0.263440853936D-01 2 0.216442544338D+01 0.111651831380D+01 0.118568872007D+01 0.170826661897D+01 0.295610896519D+01 0.614483504442D+01 F+ 1 0.154456170950D+02 0.358311788427D+01 0.329642318735D+00 0.126435420643D+00 0.557232807961D-01 0.279241811778D-01 2 0.203851937458D+01 0.108625312116D+01 0.122044988122D+01 0.181861957794D+01 0.327507820122D+01 0.712925641677D+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 97 97 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment BERKELIUM [RN]7S(2)6D(1)5F(8), 8H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 97.00000 MASS NUMBER 247.00000 NUCLEAR RADIUS (COMPUTED) 0.14187203D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 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0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 1 1 NUMBER OF OPEN SHELL CONFG 14 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 6.0 2.0 2 0.0 0.0 0.0 1.0 0.0 5.0 3.0 3 0.0 0.0 0.0 1.0 0.0 4.0 4.0 4 0.0 0.0 0.0 1.0 0.0 3.0 5.0 5 0.0 0.0 0.0 1.0 0.0 2.0 6.0 6 0.0 0.0 0.0 1.0 0.0 1.0 7.0 7 0.0 0.0 0.0 1.0 0.0 0.0 8.0 8 0.0 0.0 0.0 0.0 1.0 6.0 2.0 9 0.0 0.0 0.0 0.0 1.0 5.0 3.0 10 0.0 0.0 0.0 0.0 1.0 4.0 4.0 11 0.0 0.0 0.0 0.0 1.0 3.0 5.0 12 0.0 0.0 0.0 0.0 1.0 2.0 6.0 13 0.0 0.0 0.0 0.0 1.0 1.0 7.0 14 0.0 0.0 0.0 0.0 1.0 0.0 8.0 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- 0.400000000000 D+ 0.600000000000 F- 3.428571428571 F+ 4.571428571429 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.372960372960373D-02 2 0.447552447552448D-01 3 0.139860139860140D+00 4 0.149184149184149D+00 5 0.559440559440559D-01 6 0.639360639360639D-02 7 0.133200133200133D-03 8 0.559440559440559D-02 9 0.671328671328671D-01 10 0.209790209790210D+00 11 0.223776223776224D+00 12 0.839160839160839D-01 13 0.959040959040959D-02 14 0.199800199800200D-03 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -28252.05955410 eone -47862.25631485 etwo 19610.19676075 Rewinding file 20 etot -28250.27931538 eone -31925.72638513 etwo 3675.44706975 Rewinding file 20 etot -31860.88992517 eone -45610.51696262 etwo 13749.62703745 Rewinding file 20 etot -32169.68339302 eone -43395.17115329 etwo 11225.48776027 Rewinding file 20 etot -32182.52388799 eone -43691.17533758 etwo 11508.65144958 Rewinding file 20 etot -32183.19191367 eone -43524.17208192 etwo 11340.98016825 Rewinding file 20 etot -32183.35326672 eone -43608.14063235 etwo 11424.78736563 Rewinding file 20 etot -32183.39509226 eone -43559.92179089 etwo 11376.52669863 Rewinding file 20 etot -32183.40601694 eone -43583.48521635 etwo 11400.07919941 Rewinding file 20 etot -32183.40892060 eone -43571.21559870 etwo 11387.80667810 Rewinding file 20 etot -32183.40967860 eone -43577.10682944 etwo 11393.69715084 Rewinding file 20 etot -32183.40988190 eone -43574.07271056 etwo 11390.66282866 Rewinding file 20 etot -32183.40993763 eone -43575.50713461 etwo 11392.09719698 Rewinding file 20 etot -32183.40995348 eone -43574.75842482 etwo 11391.34847135 Rewinding file 20 etot -32183.40995815 eone -43575.10488774 etwo 11391.69492958 Rewinding file 20 etot -32183.40995959 eone -43574.91935089 etwo 11391.50939129 Rewinding file 20 etot -32183.40996005 eone -43575.00249521 etwo 11391.59253516 Rewinding file 20 etot -32183.40996020 eone -43574.95625311 etwo 11391.54629291 Rewinding file 20 etot -32183.40996025 eone -43574.97598512 etwo 11391.56602487 Rewinding file 20 etot -32183.40996027 eone -43574.96435810 etwo 11391.55439783 Rewinding file 20 etot -32183.40996028 eone -43574.96898297 etwo 11391.55902270 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 BERKELIUM [RN]7S(2)6D(1)5F(8), 8H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 97.00000 NUCLEAR RADIUS 0.14187203D-03 MASS NUMBER 247.00000 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 1 1 1 1 ENERGIES TOTAL -0.32183409960276E+05 MASS -0.32141906085769D+05 KINETIC 0.72693603145395D+05 POTNTAL -0.72735107019902D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.194D-03 VCTR(SMAL) 0.372D-06 TOTL ENRGY 0.648D-08 D(LL)-MTRX 0.213D-03 D(SL)-MTRX 0.202D-05 D(SS)-MTRX 0.994D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.8714550D+03 -9.3606104D+02 -2.4371499D+02 -6.5881970D+01 -1.5678880D+01 -2.5526234D+00 -2.2053735D-01 ------------ ------------ 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-2.7734152D-05 63 1.6752858D-04 -5.9164744D-05 64 3.4631367D-04 -1.2224800D-04 65 6.9716451D-04 -2.4673474D-04 66 1.3532594D-03 -4.7955104D-04 67 2.4531496D-03 -8.7063015D-04 68 4.0799495D-03 -1.4491176D-03 69 6.2943944D-03 -2.2450279D-03 70 8.8124103D-03 -3.1387616D-03 71 1.0695527D-02 -3.7288079D-03 72 1.1263303D-02 -3.7457474D-03 73 1.0321495D-02 -3.1686216D-03 74 7.8418217D-03 -1.7634835D-03 75 4.7461472D-03 2.6032785D-04 76 2.2318990D-03 2.1099109D-03 77 7.7653415D-04 3.2355310D-03 78 1.9010984D-04 3.5047683D-03 79 3.2798511D-05 3.1127682D-03 80 5.6136217D-06 2.4114025D-03 81 1.6781823D-06 1.6888970D-03 82 9.0693926D-07 1.0824366D-03 83 4.4465715D-07 6.3094878D-04 84 2.6012202D-07 3.2907384D-04 85 9.7301294D-08 1.5082997D-04 86 5.0312941D-08 5.8855431D-05 87 8.4175891D-09 1.8553076D-05 88 5.7460916D-09 4.3373938D-06 89 -9.2152978D-10 7.1249726D-07 90 6.4044201D-10 7.9832718D-08 91 -1.8317686D-10 9.2003116D-09 92 3.2789087D-11 4.2376930D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.520479531528D+05 0.135011961499D+03 0.126022521338D-01 0.224828161110D-03 0.519310107818D-05 0.147343495702D-06 2 0.868951693537D+04 0.345674320684D+02 0.520075200564D-01 0.327966906441D-02 0.237344141547D-03 0.194232002502D-04 3 0.207409501861D+04 0.125065618477D+02 0.135648301056D+00 0.212326931368D-01 0.366016966168D-02 0.687815378004D-03 4 0.572691376299D+03 0.535368646591D+01 0.293440485202D+00 0.973255425242D-01 0.350259998551D-01 0.135442478202D-01 5 0.149392004001D+03 0.238410984213D+01 0.605672672128D+00 0.409881128610D+00 0.299694408014D+00 0.234828050205D+00 6 0.303681279366D+02 0.100040451071D+01 0.133928246813D+01 0.200718974298D+01 0.328437831762D+01 0.583744641058D+01 7 0.252432928708D+01 0.310928291567D+00 0.402129555153D+01 0.184210711181D+02 0.947691008126D+02 0.544667613131D+03 P- 1 0.282685126618D+04 0.345195598022D+02 0.418301584979D-01 0.223578403637D-02 0.144610808149D-03 0.111675559100D-04 2 0.703523922952D+03 0.124082405234D+02 0.127129495980D+00 0.189951442852D-01 0.316109866759D-02 0.579270736719D-03 3 0.192964762930D+03 0.524361578759D+01 0.291037495304D+00 0.965199834058D-01 0.349030054912D-01 0.136272521609D-01 4 0.483225502209D+02 0.227337421767D+01 0.626536127078D+00 0.440643442194D+00 0.336330180038D+00 0.276521726540D+00 5 0.872239167376D+01 0.897267255027D+00 0.147995117062D+01 0.246771070221D+01 0.453465941991D+01 0.915191762558D+01 P+ 1 0.807769400893D+03 0.242244728643D+02 0.527284181842D-01 0.339174837242D-02 0.257985510736D-03 0.226855671032D-04 2 0.204843803991D+03 0.968805124649D+01 0.146582684318D+00 0.250185534007D-01 0.473615637097D-02 0.983165225048D-03 3 0.578129209287D+02 0.433865817583D+01 0.327518546397D+00 0.121895388077D+00 0.494157799424D-01 0.216092112906D-01 4 0.147184893390D+02 0.193960005927D+01 0.702873040688D+00 0.554254537373D+00 0.474658227834D+00 0.438337460550D+00 5 0.243351345925D+01 0.744630028235D+00 0.173423971921D+01 0.340022284162D+01 0.739748165790D+01 0.178247288112D+02 D- 1 0.115758812888D+03 0.957082973852D+01 0.126188817261D+00 0.186973030925D-01 0.318938329833D-02 0.617137291979D-03 2 0.315157427191D+02 0.415654964497D+01 0.322430749354D+00 0.119760772041D+00 0.491069175637D-01 0.219973535307D-01 3 0.713195884668D+01 0.171839506519D+01 0.776243150219D+00 0.684353455259D+00 0.664959264957D+00 0.708528345247D+00 4 0.513253908987D+00 0.434610215621D+00 0.301375714371D+01 0.109997835889D+02 0.479453274988D+02 0.246589024454D+03 D+ 1 0.100892193009D+03 0.905238101243D+01 0.131849509177D+00 0.202855351095D-01 0.357997607999D-02 0.715036399105D-03 2 0.275440578684D+02 0.397474510719D+01 0.333239987456D+00 0.127687682260D+00 0.539793602189D-01 0.249166063799D-01 3 0.620991217355D+01 0.164723533446D+01 0.803507112156D+00 0.733066660919D+00 0.737469814724D+00 0.814173427133D+00 4 0.425551531825D+00 0.409100506097D+00 0.317899131812D+01 0.122107877755D+02 0.558819491870D+02 0.301024521679D+03 F- 1 0.166536318284D+02 0.371458829603D+01 0.318378519769D+00 0.117982904800D+00 0.502328876560D-01 0.243100978413D-01 2 0.231738466090D+01 0.115652498046D+01 0.114415038273D+01 0.158787783711D+01 0.264104237077D+01 0.526643550320D+01 F+ 1 0.159819711715D+02 0.364653451481D+01 0.323595104500D+00 0.121723161459D+00 0.525652821639D-01 0.257904510372D-01 2 0.217924795190D+01 0.112441265614D+01 0.117844936778D+01 0.169281303926D+01 0.293295796798D+01 0.613251444157D+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 98 98 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment CALIFORNIUM [RN]7S(2)5F(10), 5I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 98.00000 MASS NUMBER 251.00000 NUCLEAR RADIUS (COMPUTED) 0.14255911D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 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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 1 1 NUMBER OF OPEN SHELL CONFG 5 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 4.0 2 0.0 0.0 0.0 0.0 0.0 5.0 5.0 3 0.0 0.0 0.0 0.0 0.0 4.0 6.0 4 0.0 0.0 0.0 0.0 0.0 3.0 7.0 5 0.0 0.0 0.0 0.0 0.0 2.0 8.0 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- 4.285714285714 F+ 5.714285714286 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.699300699300699D-01 2 0.335664335664336D+00 3 0.419580419580420D+00 4 0.159840159840160D+00 5 0.149850149850150D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -28981.16690569 eone -49219.21002049 etwo 20238.04311480 Rewinding file 20 etot -28921.61222183 eone -32611.54790354 etwo 3689.93568171 Rewinding file 20 etot -32719.92535482 eone -46897.45419253 etwo 14177.52883771 Rewinding file 20 etot -33045.41965383 eone -44573.79422792 etwo 11528.37457409 Rewinding file 20 etot -33058.43538266 eone -44875.43117654 etwo 11816.99579389 Rewinding file 20 etot -33059.06102944 eone -44712.06398330 etwo 11653.00295386 Rewinding file 20 etot -33059.22298469 eone -44807.47167871 etwo 11748.24869402 Rewinding file 20 etot -33059.27947375 eone -44744.39214279 etwo 11685.11266904 Rewinding file 20 etot -33059.29902766 eone -44780.41075303 etwo 11721.11172537 Rewinding file 20 etot -33059.30588642 eone -44758.24696623 etwo 11698.94107980 Rewinding file 20 etot -33059.30819118 eone -44770.69052556 etwo 11711.38233438 Rewinding file 20 etot -33059.30896871 eone -44763.20963273 etwo 11703.90066402 Rewinding file 20 etot -33059.30922762 eone -44767.39222953 etwo 11708.08300191 Rewinding file 20 etot -33059.30931404 eone -44764.89428630 etwo 11705.58497227 Rewinding file 20 etot -33059.30934278 eone -44766.29008375 etwo 11706.98074097 Rewinding file 20 etot -33059.30935235 eone -44765.45826035 etwo 11706.14890799 Rewinding file 20 etot -33059.30935554 eone -44765.92304350 etwo 11706.61368796 Rewinding file 20 etot -33059.30935660 eone -44765.64622478 etwo 11706.33686818 Rewinding file 20 etot -33059.30935695 eone -44765.80089881 etwo 11706.49154186 Rewinding file 20 etot -33059.30935707 eone -44765.70878736 etwo 11706.39943029 Rewinding file 20 etot -33059.30935711 eone -44765.76021511 etwo 11706.45085800 Rewinding file 20 etot -33059.30935712 eone -44765.72961206 etwo 11706.42025494 Rewinding file 20 etot -33059.30935712 eone -44765.74667288 etwo 11706.43731575 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 CALIFORNIUM [RN]7S(2)5F(10), 5I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 98.00000 NUCLEAR RADIUS 0.14255911D-03 MASS NUMBER 251.00000 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 1 1 ENERGIES TOTAL -0.33059309357124E+05 MASS -0.33013385191115D+05 KINETIC 0.74944193539176D+05 POTNTAL -0.74990117705185D+05 SCF ITERATION NO 23 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.915D-04 VCTR(SMAL) 0.138D-06 TOTL ENRGY 0.393D-08 D(LL)-MTRX 0.162D-03 D(SL)-MTRX 0.282D-05 D(SS)-MTRX 0.139D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.9969741D+03 -9.6378670D+02 -2.5146875D+02 -6.8134789D+01 -1.6107277D+01 -2.4799490D+00 -1.9876854D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -2.5910008D-08 1.1090932D-08 -5.4475694D-09 2.8615274D-09 -1.4625329D-09 6.4904136D-10 1.6728798D-10 2 1.6227765D-07 -6.9464289D-08 3.4120154D-08 -1.7923860D-08 9.1611214D-09 -4.0656015D-09 -1.0479947D-09 3 -5.6496604D-07 2.4183956D-07 -1.1879460D-07 6.2410265D-08 -3.1899708D-08 1.4157023D-08 3.6496268D-09 4 1.5040897D-06 -6.4384207D-07 3.1628250D-07 -1.6618452D-07 8.4945463D-08 -3.7699314D-08 -9.7196426D-09 5 -3.5303490D-06 1.5111944D-06 -7.4241935D-07 3.9015742D-07 -1.9944095D-07 8.8514425D-08 2.2822724D-08 6 7.9259282D-06 -3.3926873D-06 1.6669045D-06 -8.7617797D-07 4.4791584D-07 -1.9879282D-07 -5.1260790D-08 7 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8.7934353D-04 44 2.5486016D-07 1.2604825D-04 45 -4.5215107D-08 9.2073031D-06 46 1.0613576D-08 1.8809997D-08 47 1.4853209D-09 -5.5670332D-10 48 -1.3315388D-09 6.4857467D-10 49 4.8294394D-09 -2.1570850D-09 50 2.1267836D-09 1.8217805D-10 51 1.2254479D-08 -5.7726841D-09 52 2.4712304D-08 -6.3553594D-09 53 5.4410921D-08 -2.2049492D-08 54 1.3385938D-07 -4.2371782D-08 55 2.8850757D-07 -1.0584713D-07 56 6.8451506D-07 -2.3106245D-07 57 1.5175736D-06 -5.3702887D-07 58 3.4860975D-06 -1.2016275D-06 59 7.7891432D-06 -2.7254696D-06 60 1.7528499D-05 -6.0843811D-06 61 3.8745154D-05 -1.3517585D-05 62 8.4529794D-05 -2.9428744D-05 63 1.7930411D-04 -6.2567248D-05 64 3.7024629D-04 -1.2922463D-04 65 7.4412024D-04 -2.6030026D-04 66 1.4400818D-03 -5.0453978D-04 67 2.5965407D-03 -9.1087049D-04 68 4.2985277D-03 -1.5096237D-03 69 6.6009425D-03 -2.3279330D-03 70 9.1611459D-03 -3.2230579D-03 71 1.0997166D-02 -3.7778728D-03 72 1.1469579D-02 -3.7510476D-03 73 1.0371334D-02 -3.1048147D-03 74 7.7156105D-03 -1.5910857D-03 75 4.5425088D-03 4.9254564D-04 76 2.0612228D-03 2.3095907D-03 77 6.8732711D-04 3.3307718D-03 78 1.6127842D-04 3.4827398D-03 79 2.7516640D-05 3.0229345D-03 80 5.2078204D-06 2.3158978D-03 81 1.8490266D-06 1.6271023D-03 82 1.0349229D-06 1.0673762D-03 83 5.6955605D-07 6.5406336D-04 84 3.3518297D-07 3.6944009D-04 85 1.5819388D-07 1.8923187D-04 86 7.8867362D-08 8.5705696D-05 87 2.5927689D-08 3.2912535D-05 88 1.0035927D-08 9.8787633D-06 89 1.0542395D-09 2.0653595D-06 90 5.1993074D-10 2.4528720D-07 91 -8.2169920D-11 1.4854418D-08 92 1.6169262D-11 2.3573065D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.546597706884D+05 0.137728422406D+03 0.124004949744D-01 0.218055705226D-03 0.496903654331D-05 0.139173238861D-06 2 0.922128389093D+04 0.353546849104D+02 0.511464549743D-01 0.317497453974D-02 0.226262691486D-03 0.182384446981D-04 3 0.220524059558D+04 0.127709664805D+02 0.133493853254D+00 0.205707685335D-01 0.349127446033D-02 0.645970256126D-03 4 0.611207189641D+03 0.546673066100D+01 0.288532505375D+00 0.941092605583D-01 0.333034108341D-01 0.126614780420D-01 5 0.160706523896D+03 0.243911363377D+01 0.594167024074D+00 0.394557142762D+00 0.283101796170D+00 0.217699251679D+00 6 0.319518691437D+02 0.101150436017D+01 0.132629324125D+01 0.197143800117D+01 0.320599441099D+01 0.567598263620D+01 7 0.218031101923D+01 0.293499174537D+00 0.423724895430D+01 0.205144568062D+02 0.111951914489D+03 0.684463172299D+03 P- 1 0.301450762820D+04 0.353192201193D+02 0.410646833858D-01 0.215821803161D-02 0.137373097523D-03 0.104651737793D-04 2 0.752650069583D+03 0.126750735866D+02 0.125019842915D+00 0.183787930750D-01 0.300963795042D-02 0.542747947604D-03 3 0.207303723807D+03 0.535720590813D+01 0.285960101559D+00 0.931971120063D-01 0.331154715559D-01 0.127024571553D-01 4 0.523370193486D+02 0.232769628238D+01 0.614070510236D+00 0.423420306469D+00 0.316898462374D+00 0.255522536278D+00 5 0.915237929834D+01 0.904284487818D+00 0.147002291583D+01 0.243951472301D+01 0.447277290489D+01 0.902964775089D+01 P+ 1 0.827807887265D+03 0.245175554288D+02 0.521102241881D-01 0.331311378390D-02 0.249100352342D-03 0.216526845901D-04 2 0.210627262308D+03 0.981922597475D+01 0.144722955923D+00 0.243915491117D-01 0.455950379487D-02 0.934548366346D-03 3 0.597365153413D+02 0.440699112143D+01 0.322761456773D+00 0.118386624650D+00 0.472911912007D-01 0.203731492825D-01 4 0.153057123750D+02 0.197510244646D+01 0.691266499189D+00 0.536309237390D+00 0.452021969506D+00 0.410997131678D+00 5 0.239214050340D+01 0.739126356713D+00 0.174652534345D+01 0.345923547263D+01 0.763371027177D+01 0.187363015159D+02 D- 1 0.119019576758D+03 0.970193398364D+01 0.124509111149D+00 0.182038870149D-01 0.306399788352D-02 0.584966012594D-03 2 0.325956228465D+02 0.422560851261D+01 0.317328038861D+00 0.115999386307D+00 0.468002996938D-01 0.206211231214D-01 3 0.742570376878D+01 0.175177919813D+01 0.762571678941D+00 0.661007244731D+00 0.632078957783D+00 0.663659594312D+00 D+ 1 0.103405114189D+03 0.916471934451D+01 0.130222040412D+00 0.197858521179D-01 0.344795181816D-02 0.679931069693D-03 2 0.284021575781D+02 0.403699847948D+01 0.328167583625D+00 0.123822750375D+00 0.515324131217D-01 0.234104615968D-01 3 0.643968783043D+01 0.167699267338D+01 0.790243543217D+00 0.709728128532D+00 0.703658231379D+00 0.766795493508D+00 F- 1 0.172353168210D+02 0.378036683144D+01 0.312577183640D+00 0.113627970786D+00 0.474216505647D-01 0.224822091154D-01 2 0.236432896011D+01 0.116480683944D+01 0.114764867532D+01 0.162259214043D+01 0.280592093113D+01 0.595063252370D+01 F+ 1 0.165259180392D+02 0.370974057930D+01 0.317791570404D+00 0.117292949414D+00 0.496606589564D-01 0.238741525065D-01 2 0.220164661756D+01 0.112598812537D+01 0.119219180166D+01 0.176764724499D+01 0.324464442645D+01 0.739334142455D+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 99 99 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment EINSTEINIUM [RN]7S(2)5F(11), 4I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 99.00000 MASS NUMBER 252.00000 NUCLEAR RADIUS (COMPUTED) 0.14272974D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 0.1632886600D+10 0.1000000000D+01 0.1000000000D+01 8 0.1020903400D+10 0.1000000000D+01 0.1000000000D+01 9 0.6382830200D+09 0.1000000000D+01 0.1000000000D+01 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0.1000000000D+01 39 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 NUMBER OF OPEN SHELL CONFG 4 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 5.0 2 0.0 0.0 0.0 0.0 0.0 5.0 6.0 3 0.0 0.0 0.0 0.0 0.0 4.0 7.0 4 0.0 0.0 0.0 0.0 0.0 3.0 8.0 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- 4.714285714286 F+ 6.285714285714 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.153846153846154D+00 2 0.461538461538462D+00 3 0.329670329670330D+00 4 0.549450549450549D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -29754.83256398 eone -50545.19003363 etwo 20790.35746965 Rewinding file 20 etot -29662.82725578 eone -33419.34839577 etwo 3756.52113999 Rewinding file 20 etot -33599.31347431 eone -48167.67708705 etwo 14568.36361275 Rewinding file 20 etot -33938.14651735 eone -45749.81285171 etwo 11811.66633436 Rewinding file 20 etot -33951.69647712 eone -46083.02652856 etwo 12131.33005144 Rewinding file 20 etot -33952.39473225 eone -45900.29950731 etwo 11947.90477506 Rewinding file 20 etot -33952.58390227 eone -46009.51270137 etwo 12056.92879909 Rewinding file 20 etot -33952.65277425 eone -45936.45102067 etwo 11983.79824642 Rewinding file 20 etot -33952.67764633 eone -45979.19155359 etwo 12026.51390726 Rewinding file 20 etot -33952.68672866 eone -45952.52448338 etwo 11999.83775472 Rewinding file 20 etot -33952.68990819 eone -45967.90091120 etwo 12015.21100301 Rewinding file 20 etot -33952.69102600 eone -45958.52037993 etwo 12005.82935392 Rewinding file 20 etot -33952.69141383 eone -45963.91459828 etwo 12011.22318445 Rewinding file 20 etot -33952.69154873 eone -45960.64695474 etwo 12007.95540601 Rewinding file 20 etot -33952.69159548 eone -45962.52695845 etwo 12009.83536297 Rewinding file 20 etot -33952.69161171 eone -45961.39141686 etwo 12008.69980516 Rewinding file 20 etot -33952.69161733 eone -45962.04541292 etwo 12009.35379559 Rewinding file 20 etot -33952.69161928 eone -45961.65101018 etwo 12008.95939090 Rewinding file 20 etot -33952.69161996 eone -45961.87843198 etwo 12009.18681202 Rewinding file 20 etot -33952.69162019 eone -45961.74142501 etwo 12009.04980481 Rewinding file 20 etot -33952.69162027 eone -45961.82048559 etwo 12009.12886532 Rewinding file 20 etot -33952.69162030 eone -45961.77291365 etwo 12009.08129335 Rewinding file 20 etot -33952.69162031 eone -45961.80038845 etwo 12009.10876814 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 EINSTEINIUM [RN]7S(2)5F(11), 4I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 99.00000 NUCLEAR RADIUS 0.14272974D-03 MASS NUMBER 252.00000 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 1 1 ENERGIES TOTAL -0.33952691620312E+05 MASS -0.33902114848805D+05 KINETIC 0.77260785784562D+05 POTNTAL -0.77311362556069D+05 SCF ITERATION NO 23 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.642D-04 VCTR(SMAL) 0.780D-06 TOTL ENRGY 0.957D-08 D(LL)-MTRX 0.932D-03 D(SL)-MTRX 0.434D-05 D(SS)-MTRX 0.492D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.1253388D+03 -9.9242848D+02 -2.5963618D+02 -7.0660028D+01 -1.6759212D+01 -2.5567492D+00 -2.0133735D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -2.9939304D-08 1.2887005D-08 -6.3376751D-09 3.3358639D-09 -1.7119246D-09 7.6078973D-10 1.9373576D-10 2 1.8701961D-07 -8.0501083D-08 3.9590227D-08 -2.0839574D-08 1.0695060D-08 -4.7527419D-09 -1.2105865D-09 3 -6.4845815D-07 2.7912651D-07 -1.3727756D-07 7.2266222D-08 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-5.4733011D-04 67 -2.7447294D-03 -9.8257799D-04 68 -4.5236658D-03 -1.6218767D-03 69 -6.9136937D-03 -2.4889797D-03 70 -9.5095628D-03 -3.4114239D-03 71 -1.1292942D-02 -3.9455023D-03 72 -1.1666480D-02 -3.8722332D-03 73 -1.0402494D-02 -3.1265526D-03 74 -7.5722210D-03 -1.4480789D-03 75 -4.3366748D-03 7.5508189D-04 76 -1.9000243D-03 2.5856983D-03 77 -6.0745708D-04 3.5312431D-03 78 -1.3639072D-04 3.5736612D-03 79 -2.3018634D-05 3.0269001D-03 80 -4.7625016D-06 2.2749997D-03 81 -1.9197591D-06 1.5729788D-03 82 -1.0632990D-06 1.0162779D-03 83 -6.0808433D-07 6.1248202D-04 84 -3.3353248D-07 3.3922186D-04 85 -1.6450994D-07 1.6957615D-04 86 -7.2663575D-08 7.4410567D-05 87 -2.6262491D-08 2.7363606D-05 88 -7.6326706D-09 7.7282527D-06 89 -1.3639103D-09 1.4849128D-06 90 -1.8099465D-10 1.5609410D-07 91 4.4838667D-14 8.5677825D-09 92 -1.1383945D-12 -7.7808736D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.574479205412D+05 0.140525526444D+03 0.122013554330D-01 0.211477257383D-03 0.475455754468D-05 0.131459895818D-06 2 0.979493991265D+04 0.361678463928D+02 0.502981890756D-01 0.307352688829D-02 0.215694190611D-03 0.171259420210D-04 3 0.234680902743D+04 0.130426556888D+02 0.131376945992D+00 0.199306639868D-01 0.333050098514D-02 0.606757165217D-03 4 0.652889432626D+03 0.558255159212D+01 0.283724170878D+00 0.910115173787D-01 0.316723998269D-01 0.118398928353D-01 5 0.173145570944D+03 0.249639604580D+01 0.582698259009D+00 0.379528048334D+00 0.267074903985D+00 0.201389270047D+00 6 0.344956159090D+02 0.103423277786D+01 0.130005336839D+01 0.189475375854D+01 0.302201930008D+01 0.524897213502D+01 7 0.230118756236D+01 0.297304919990D+00 0.418427136255D+01 0.200189380973D+02 0.108044574526D+03 0.653765810715D+03 P- 1 0.321829153610D+04 0.361461865975D+02 0.403100239004D-01 0.208312754537D-02 0.130484455665D-03 0.980808923605D-05 2 0.806099423984D+03 0.129494494720D+02 0.122947652242D+00 0.177833760343D-01 0.286569823828D-02 0.508598047687D-03 3 0.222946115622D+03 0.547357816280D+01 0.280992483574D+00 0.900033496906D-01 0.314277308280D-01 0.118448283297D-01 4 0.568034919675D+02 0.238466605263D+01 0.601561387912D+00 0.406408345013D+00 0.297977216062D+00 0.235331430341D+00 5 0.994161776531D+01 0.925214443555D+00 0.143974467605D+01 0.234086990543D+01 0.420634918615D+01 0.832539946668D+01 P+ 1 0.848174647935D+03 0.248115849288D+02 0.515050139207D-01 0.323703852387D-02 0.240604689190D-03 0.206765257908D-04 2 0.216527073329D+03 0.995099067890D+01 0.142904900688D+00 0.237863175224D-01 0.439112544492D-02 0.888791750340D-03 3 0.617076297704D+02 0.447572340542D+01 0.318126016621D+00 0.115017852323D+00 0.452814827472D-01 0.192213064522D-01 4 0.159436670341D+02 0.201300072034D+01 0.679262169958D+00 0.517917962713D+00 0.428966402377D+00 0.383235947578D+00 5 0.246997858249D+01 0.750004082905D+00 0.172209761540D+01 0.336533641305D+01 0.733355188007D+01 0.177906013660D+02 D- 1 0.122341866540D+03 0.983355124014D+01 0.122868615543D+00 0.177284235488D-01 0.294478431224D-02 0.554787431278D-03 2 0.337006669548D+02 0.429498719034D+01 0.312369792143D+00 0.112402788814D+00 0.446301039896D-01 0.193471581395D-01 3 0.776175801283D+01 0.178957388195D+01 0.747391342053D+00 0.635018758539D+00 0.595098270525D+00 0.612222956123D+00 D+ 1 0.105949929161D+03 0.927709011584D+01 0.128633837920D+00 0.193042607716D-01 0.332229559484D-02 0.646940359633D-03 2 0.292754227332D+02 0.409937988853D+01 0.323241189611D+00 0.120126719560D+00 0.492285714579D-01 0.220143578401D-01 3 0.670828032237D+01 0.171147252147D+01 0.775082532367D+00 0.682834568747D+00 0.663996225665D+00 0.709579187200D+00 F- 1 0.178251261899D+02 0.384589580040D+01 0.307010463100D+00 0.109530416355D+00 0.448286367585D-01 0.208286605400D-01 2 0.251881017305D+01 0.120357931909D+01 0.110976571344D+01 0.151404470159D+01 0.251998006018D+01 0.513226306457D+01 F+ 1 0.170767502935D+02 0.377266270042D+01 0.312222571205D+00 0.113123390569D+00 0.469801088054D-01 0.221390208199D-01 2 0.234183544856D+01 0.116265685850D+01 0.115360794748D+01 0.165185186491D+01 0.292173581861D+01 0.640432434745D+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 100 100 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment FERMIUM [RN]7S(2)5F(12), 3H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 100.00000 MASS NUMBER 257.00000 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0.1000000000D+01 0.1000000000D+01 34 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 35 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 36 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 37 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 38 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 39 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 1 1 NUMBER OF OPEN SHELL CONFG 3 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 6.0 2 0.0 0.0 0.0 0.0 0.0 5.0 7.0 3 0.0 0.0 0.0 0.0 0.0 4.0 8.0 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- 5.142857142857 F+ 6.857142857143 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.307692307692308D+00 2 0.527472527472527D+00 3 0.164835164835165D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -30543.54664871 eone -51897.21087741 etwo 21353.66422869 Rewinding file 20 etot -30417.30656944 eone -34240.88898924 etwo 3823.58241980 Rewinding file 20 etot -34495.81309847 eone -49463.18435911 etwo 14967.37126063 Rewinding file 20 etot -34848.29870972 eone -46948.18670322 etwo 12099.88799350 Rewinding file 20 etot -34862.43851370 eone -47315.62769433 etwo 12453.18918063 Rewinding file 20 etot -34863.21979394 eone -47110.96256995 etwo 12247.74277601 Rewinding file 20 etot -34863.44190227 eone -47236.01735531 etwo 12372.57545303 Rewinding file 20 etot -34863.52625780 eone -47151.46828376 etwo 12287.94202596 Rewinding file 20 etot -34863.55800915 eone -47202.05902609 etwo 12338.50101694 Rewinding file 20 etot -34863.57005645 eone -47170.07789971 etwo 12306.50784326 Rewinding file 20 etot -34863.57444174 eone -47188.96766517 etwo 12325.39322343 Rewinding file 20 etot -34863.57604487 eone -47177.28017146 etwo 12313.70412659 Rewinding file 20 etot -34863.57662316 eone -47184.16990694 etwo 12320.59328378 Rewinding file 20 etot -34863.57683238 eone -47179.93711572 etwo 12316.36028335 Rewinding file 20 etot -34863.57690777 eone -47182.43480332 etwo 12318.85789555 Rewinding file 20 etot -34863.57693497 eone -47180.90524250 etwo 12317.32830753 Rewinding file 20 etot -34863.57694478 eone -47181.80916713 etwo 12318.23222234 Rewinding file 20 etot -34863.57694832 eone -47181.25670311 etwo 12317.67975478 Rewinding file 20 etot -34863.57694960 eone -47181.58362050 etwo 12318.00667090 Rewinding file 20 etot -34863.57695006 eone -47181.38411802 etwo 12317.80716796 Rewinding file 20 etot -34863.57695022 eone -47181.50234072 etwo 12317.92539050 Rewinding file 20 etot -34863.57695028 eone -47181.43030079 etwo 12317.85335050 Rewinding file 20 etot -34863.57695031 eone -47181.47302419 etwo 12317.89607388 Rewinding file 20 etot -34863.57695031 eone -47181.44703973 etwo 12317.87008942 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 FERMIUM [RN]7S(2)5F(12), 3H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 100.00000 NUCLEAR RADIUS 0.14357617D-03 MASS NUMBER 257.00000 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 1 1 ENERGIES TOTAL -0.34863576950313E+05 MASS -0.34807499542640D+05 KINETIC 0.79641105611649D+05 POTNTAL -0.79697183019322D+05 SCF ITERATION NO 24 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.980D-04 VCTR(SMAL) 0.235D-06 TOTL ENRGY 0.719D-08 D(LL)-MTRX 0.515D-03 D(SL)-MTRX 0.139D-05 D(SS)-MTRX 0.213D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.2562747D+03 -1.0217827D+03 -2.6800637D+02 -7.3246839D+01 -1.7425426D+01 -2.6347293D+00 -2.0395091D-01 ------------ ------------ ------------ 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6.1223280D-06 89 -1.8150218D-09 1.0864262D-06 90 1.6086042D-10 1.0233897D-07 91 -8.7793858D-11 5.1324722D-09 92 1.3740527D-11 -8.0123588D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.603730299093D+05 0.143393447999D+03 0.120051677166D-01 0.205097841925D-03 0.454956238714D-05 0.124187862425D-06 2 0.104042790935D+05 0.370055776477D+02 0.494632215554D-01 0.297530002328D-02 0.205621882480D-03 0.160819402843D-04 3 0.249733266173D+04 0.133213148146D+02 0.129297895222D+00 0.193119305995D-01 0.317752167601D-02 0.570024861328D-03 4 0.697296099067D+03 0.570080846228D+01 0.279022709616D+00 0.880332212379D-01 0.301305822707D-01 0.110763728699D-01 5 0.186438791243D+03 0.255447454085D+01 0.571597533900D+00 0.365260870998D+00 0.252155274012D+00 0.186503011494D+00 6 0.372138905435D+02 0.105712881945D+01 0.127476732942D+01 0.182228960234D+01 0.285149590675D+01 0.486064478674D+01 7 0.242976307892D+01 0.301160383745D+00 0.413217214838D+01 0.195373588699D+02 0.104287843909D+03 0.624545311678D+03 P- 1 0.343866897206D+04 0.370018574167D+02 0.395656268535D-01 0.201039407755D-02 0.123924329974D-03 0.919305481522D-05 2 0.863996264097D+03 0.132317670831D+02 0.120910879647D+00 0.172077932034D-01 0.272881381571D-02 0.476645650162D-03 3 0.239919424312D+03 0.559264534256D+01 0.276136511767D+00 0.869357972503D-01 0.298350794000D-01 0.110498269433D-01 4 0.616620263851D+02 0.244248052256D+01 0.589473553182D+00 0.390303026355D+00 0.280431283566D+00 0.216995406331D+00 5 0.107999604942D+02 0.946328262280D+00 0.141057497071D+01 0.224774756534D+01 0.395981564713D+01 0.768639344116D+01 P+ 1 0.868884605267D+03 0.251067424680D+02 0.509119787325D-01 0.316336189334D-02 0.232471775950D-03 0.197527603263D-04 2 0.222547536597D+03 0.100834083297D+02 0.141126372379D+00 0.232016595119D-01 0.423050232874D-02 0.845689947384D-03 3 0.637233132252D+02 0.454473013101D+01 0.313612825728D+00 0.111785290510D+00 0.433812032974D-01 0.181483406606D-01 4 0.165941526004D+02 0.205076288548D+01 0.667723905468D+00 0.500545858250D+00 0.407568475177D+00 0.357924660589D+00 5 0.254712344826D+01 0.760585241712D+00 0.169897937363D+01 0.327775460540D+01 0.705750985596D+01 0.169324831159D+02 D- 1 0.125729273030D+03 0.996578472050D+01 0.121265061459D+00 0.172698550231D-01 0.283133341227D-02 0.526449924634D-03 2 0.348297782522D+02 0.436457773363D+01 0.307557405947D+00 0.108967393082D+00 0.425906116492D-01 0.181696337467D-01 3 0.810423641184D+01 0.182716838821D+01 0.732898282555D+00 0.610700228955D+00 0.561190735848D+00 0.566020633537D+00 D+ 1 0.108528741377D+03 0.938957430421D+01 0.127082706857D+00 0.188397152002D-01 0.320259420967D-02 0.615907649554D-03 2 0.301624216986D+02 0.416177146590D+01 0.318463170209D+00 0.116596762522D+00 0.470625188917D-01 0.207226562327D-01 3 0.697999877293D+01 0.174564537837D+01 0.760628082700D+00 0.657685840929D+00 0.627627309446D+00 0.658140656021D+00 F- 1 0.184238719224D+02 0.391127798162D+01 0.301656359347D+00 0.105665355498D+00 0.424315658598D-01 0.193314642196D-01 2 0.267401712425D+01 0.124133951699D+01 0.107533657992D+01 0.141909693011D+01 0.227985296334D+01 0.447367073271D+01 F+ 1 0.176348908645D+02 0.383536469172D+01 0.306868931451D+00 0.109191288228D+00 0.445020956870D-01 0.205676243630D-01 2 0.248196262404D+01 0.119821395965D+01 0.111868009787D+01 0.155096254939D+01 0.265156729499D+01 0.561078279437D+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 101 101 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment MENDELEVIUM [RN]7S(2)5F(13), 2F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 101.00000 MASS NUMBER 258.00000 NUCLEAR RADIUS (COMPUTED) 0.14374414D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 0.1632886600D+10 0.1000000000D+01 0.1000000000D+01 8 0.1020903400D+10 0.1000000000D+01 0.1000000000D+01 9 0.6382830200D+09 0.1000000000D+01 0.1000000000D+01 10 0.3990634200D+09 0.1000000000D+01 0.1000000000D+01 11 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1559908700D+09 0.1000000000D+01 0.1000000000D+01 13 0.9752765600D+08 0.1000000000D+01 0.1000000000D+01 14 0.6097564500D+08 0.1000000000D+01 0.1000000000D+01 15 0.3812282000D+08 0.1000000000D+01 0.1000000000D+01 16 0.2383491700D+08 0.1000000000D+01 0.1000000000D+01 17 0.1490192100D+08 0.1000000000D+01 0.1000000000D+01 18 0.9316888000D+07 0.1000000000D+01 0.1000000000D+01 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0.1000000000D+01 56 0.1653325500D+00 0.1000000000D+01 0.1000000000D+01 57 0.1033682100D+00 0.1000000000D+01 0.1000000000D+01 58 0.6462723800D-01 0.1000000000D+01 0.1000000000D+01 59 0.4040584700D-01 0.1000000000D+01 0.1000000000D+01 60 0.2526229700D-01 0.1000000000D+01 0.1000000000D+01 61 0.1579433900D-01 0.1000000000D+01 0.1000000000D+01 62 0.9874840000D-02 0.1000000000D+01 0.1000000000D+01 63 0.6173887100D-02 0.1000000000D+01 0.1000000000D+01 64 0.3860000000D-02 0.1000000000D+01 0.1000000000D+01 P+ 1 0.1391905200D+10 0.1000000000D+01 0.1000000000D+01 2 0.9111047500D+09 0.1000000000D+01 0.1000000000D+01 3 0.5963853200D+09 0.1000000000D+01 0.1000000000D+01 4 0.3903782300D+09 0.1000000000D+01 0.1000000000D+01 5 0.2555313700D+09 0.1000000000D+01 0.1000000000D+01 6 0.1672641500D+09 0.1000000000D+01 0.1000000000D+01 7 0.1094867300D+09 0.1000000000D+01 0.1000000000D+01 8 0.7166715100D+08 0.1000000000D+01 0.1000000000D+01 9 0.4691144200D+08 0.1000000000D+01 0.1000000000D+01 10 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5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 2 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 7.0 2 0.0 0.0 0.0 0.0 0.0 5.0 8.0 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- 5.571428571429 F+ 7.428571428571 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.571428571428571D+00 2 0.428571428571429D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -31348.14631442 eone -53276.32484680 etwo 21928.17853238 Rewinding file 20 etot -31185.92841534 eone -35077.12269830 etwo 3891.19428296 Rewinding file 20 etot -35410.30933792 eone -50784.99777047 etwo 15374.68843255 Rewinding file 20 etot -35776.76353281 eone -48169.92304245 etwo 12393.15950963 Rewinding file 20 etot -35791.54947316 eone -48574.16592685 etwo 12782.61645369 Rewinding file 20 etot -35792.42439506 eone -48345.03529302 etwo 12552.61089797 Rewinding file 20 etot -35792.68583850 eone -48488.00133276 etwo 12695.31549427 Rewinding file 20 etot -35792.78924860 eone -48390.38801849 etwo 12597.59876990 Rewinding file 20 etot -35792.82976558 eone -48450.04261788 etwo 12657.21285231 Rewinding file 20 etot -35792.84570406 eone -48411.85594224 etwo 12619.01023818 Rewinding file 20 etot -35792.85172436 eone -48434.91064223 etwo 12642.05891787 Rewinding file 20 etot -35792.85400726 eone -48420.45043026 etwo 12627.59642300 Rewinding file 20 etot -35792.85486155 eone -48429.16631821 etwo 12636.31145666 Rewinding file 20 etot -35792.85518220 eone -48423.73671614 etwo 12630.88153394 Rewinding file 20 etot -35792.85530206 eone -48427.01312083 etwo 12634.15781878 Rewinding file 20 etot -35792.85534693 eone -48424.97871959 etwo 12632.12337266 Rewinding file 20 etot -35792.85536372 eone -48426.20818002 etwo 12633.35281631 Rewinding file 20 etot -35792.85537000 eone -48425.44634536 etwo 12632.59097536 Rewinding file 20 etot -35792.85537234 eone -48425.90742765 etwo 12633.05205530 Rewinding file 20 etot -35792.85537322 eone -48425.62211788 etwo 12632.76674466 Rewinding file 20 etot -35792.85537355 eone -48425.79507845 etwo 12632.93970490 Rewinding file 20 etot -35792.85537368 eone -48425.68821582 etwo 12632.83284215 Rewinding file 20 etot -35792.85537372 eone -48425.75309128 etwo 12632.89771755 Rewinding file 20 etot -35792.85537374 eone -48425.71299131 etwo 12632.85761757 Rewinding file 20 etot -35792.85537375 eone -48425.73732542 etwo 12632.88195167 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 MENDELEVIUM [RN]7S(2)5F(13), 2F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 101.00000 NUCLEAR RADIUS 0.14374414D-03 MASS NUMBER 258.00000 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 1 1 ENERGIES TOTAL -0.35792855373746E+05 MASS -0.35731083746773D+05 KINETIC 0.82093374096439D+05 POTNTAL -0.82155145723412D+05 SCF ITERATION NO 25 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.237D-03 VCTR(SMAL) 0.400D-06 TOTL ENRGY 0.629D-08 D(LL)-MTRX 0.247D-03 D(SL)-MTRX 0.194D-05 D(SS)-MTRX 0.160D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.3900485D+03 -1.0519095D+03 -2.7659440D+02 -7.5899728D+01 -1.8107358D+01 -2.7141754D+00 -2.0661151D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -5.0304556D-08 2.1897468D-08 -1.0793756D-08 5.7057337D-09 -2.9527066D-09 1.3141405D-09 3.2839768D-10 2 3.1111098D-07 -1.3542734D-07 6.6755739D-08 -3.5289112D-08 1.8262236D-08 -8.1280966D-09 -2.0311700D-09 3 -1.0619498D-06 4.6227522D-07 -2.2787031D-07 1.2046459D-07 -6.2342252D-08 2.7748129D-08 6.9341107D-09 4 2.7441614D-06 -1.1945736D-06 5.8885257D-07 -3.1131958D-07 1.6111921D-07 -7.1716403D-08 -1.7921568D-08 5 -6.1722586D-06 2.6869166D-06 -1.3245130D-06 7.0031795D-07 -3.6246333D-07 1.6134653D-07 4.0319823D-08 6 1.3097456D-05 -5.7016712D-06 2.8106987D-06 -1.4862916D-06 7.6932825D-07 -3.4248074D-07 -8.5585027D-08 7 -2.7556743D-05 1.1996198D-05 -5.9137976D-06 3.1276306D-06 -1.6190879D-06 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-1.6807852D-05 2.9997861D-03 80 -4.2059223D-06 2.1800555D-03 81 -2.0689363D-06 1.4653499D-03 82 -1.0963368D-06 9.2145844D-04 83 -6.7195336D-07 5.3893681D-04 84 -3.2062131D-07 2.8813659D-04 85 -1.7457291D-07 1.3783253D-04 86 -5.8790307D-08 5.7122485D-05 87 -2.7576657D-08 1.9406263D-05 88 -3.0021930D-09 4.9109915D-06 89 -2.3167765D-09 8.0869953D-07 90 4.9426397D-10 6.9013207D-08 91 -1.8150863D-10 3.3035719D-09 92 2.9948971D-11 -1.2847350D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.635095975709D+05 0.146352903686D+03 0.118112912035D-01 0.198894180998D-03 0.435311515426D-05 0.117314351839D-06 2 0.110645396720D+05 0.378728421182D+02 0.486395978669D-01 0.287999740918D-02 0.196003309628D-03 0.151002950239D-04 3 0.266051453055D+04 0.136082211037D+02 0.127252548293D+00 0.187128334032D-01 0.303170776176D-02 0.535556324577D-03 4 0.745477242401D+03 0.582190005525D+01 0.274418906742D+00 0.851652645612D-01 0.286706527563D-01 0.103655577994D-01 5 0.200879882092D+03 0.261350534635D+01 0.560831746303D+00 0.351686653558D+00 0.238231445986D+00 0.172877976502D+00 6 0.401682891364D+02 0.108027525005D+01 0.125031608761D+01 0.175355366515D+01 0.269278618325D+01 0.450590802577D+01 7 0.256963390946D+01 0.305081008769D+00 0.408074028561D+01 0.190674872872D+02 0.100661384974D+03 0.596615165075D+03 P- 1 0.367896794624D+04 0.378886932859D+02 0.388308252296D-01 0.193990040890D-02 0.117673566709D-03 0.861713325135D-05 2 0.927244329217D+03 0.135226752908D+02 0.118907671883D+00 0.166510379307D-01 0.259855620221D-02 0.446729523017D-03 3 0.258486415287D+03 0.571460949684D+01 0.271386648627D+00 0.839873124316D-01 0.283308995835D-01 0.103121737311D-01 4 0.669866239151D+02 0.250123033423D+01 0.577776582996D+00 0.375030340529D+00 0.264128099009D+00 0.200305090740D+00 5 0.117411507544D+02 0.967682161796D+00 0.138239408297D+01 0.215956066068D+01 0.373088437391D+01 0.710433845499D+01 P+ 1 0.889941292856D+03 0.254030239859D+02 0.503307813132D-01 0.309198967294D-02 0.224683276326D-03 0.188781615914D-04 2 0.228690479500D+03 0.102164786307D+02 0.139386197875D+00 0.226367080819D-01 0.407721335053D-02 0.805066942514D-03 3 0.657841934179D+02 0.461400763436D+01 0.309217504496D+00 0.108682036614D+00 0.415832293824D-01 0.171479907295D-01 4 0.172575053060D+02 0.208840646469D+01 0.656620688424D+00 0.484110780524D+00 0.387669553098D+00 0.334790993163D+00 5 0.262364912398D+01 0.770889657464D+00 0.167705753919D+01 0.319586681762D+01 0.680290919290D+01 0.161512008325D+02 D- 1 0.129182648771D+03 0.100986336115D+02 0.119697294326D+00 0.168274331467D-01 0.272331604296D-02 0.499824885531D-03 2 0.359832546107D+02 0.443437809702D+01 0.302884762376D+00 0.105683886485D+00 0.406722238966D-01 0.170799604172D-01 3 0.845332424467D+01 0.186458694721D+01 0.719038949542D+00 0.587894948730D+00 0.530015491631D+00 0.524380920115D+00 D+ 1 0.111141467885D+03 0.950216323362D+01 0.125567491058D+00 0.183914629339D-01 0.308851108566D-02 0.586698545914D-03 2 0.310631088657D+02 0.422416781449D+01 0.313827275700D+00 0.113223251529D+00 0.450241401602D-01 0.195260756613D-01 3 0.725490924952D+01 0.177953420901D+01 0.746824521279D+00 0.634116561060D+00 0.594184147898D+00 0.611737558735D+00 F- 1 0.190315449891D+02 0.397651904052D+01 0.296502267847D+00 0.102014707565D+00 0.402115106713D-01 0.179725518870D-01 2 0.283013946610D+01 0.127821669930D+01 0.104382301584D+01 0.133522629896D+01 0.207558926139D+01 0.393500428607D+01 F+ 1 0.182002906180D+02 0.389785181368D+01 0.301717795737D+00 0.105478079421D+00 0.422069939516D-01 0.191410122355D-01 2 0.262218482535D+01 0.123278832344D+01 0.108683266386D+01 0.146217615819D+01 0.242252983214D+01 0.496341832450D+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 102 102 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment NOBELIUM [RN]7S(2)5F(14), 1S 28s21p15d13f gaussian nucleus Blend23 term 54 add spdf 10 terms NUCLEAR CHARGE 102.00000 MASS NUMBER 259.00000 NUCLEAR RADIUS (COMPUTED) 0.14391167D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 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0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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 2 2 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 = 0.5000 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+ 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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -32168.76705001 eone -54682.79905913 etwo 22514.03200912 Rewinding file 20 etot -31968.82914700 eone -35928.21739808 etwo 3959.38825107 Rewinding file 20 etot -36649.89318436 eone -50431.15393284 etwo 13781.26074848 Rewinding file 20 etot -36719.02033213 eone -50026.01932141 etwo 13306.99898928 Rewinding file 20 etot -36736.60580836 eone -49789.78222718 etwo 13053.17641882 Rewinding file 20 etot -36739.90179375 eone -49709.90571102 etwo 12970.00391727 Rewinding file 20 etot -36740.50264022 eone -49702.61247022 etwo 12962.10983000 Rewinding file 20 etot -36740.63652091 eone -49701.28112539 etwo 12960.64460447 Rewinding file 20 etot -36740.67282715 eone -49699.35417496 etwo 12958.68134781 Rewinding file 20 etot -36740.68452172 eone -49697.85443029 etwo 12957.16990856 Rewinding file 20 etot -36740.68879381 eone -49696.80381382 etwo 12956.11502000 Rewinding file 20 etot -36740.69049729 eone -49696.11745264 etwo 12955.42695535 Rewinding file 20 etot -36740.69121830 eone -49695.67488865 etwo 12954.98367036 Rewinding file 20 etot -36740.69153630 eone -49695.38878311 etwo 12954.69724681 Rewinding file 20 etot -36740.69168027 eone -49695.20263667 etwo 12954.51095640 Rewinding file 20 etot -36740.69174678 eone -49695.08000673 etwo 12954.38825995 Rewinding file 20 etot -36740.69177785 eone -49694.99824972 etwo 12954.30647187 Rewinding file 20 etot -36740.69179254 eone -49694.94362258 etwo 12954.25183004 Rewinding file 20 etot -36740.69179953 eone -49694.90648456 etwo 12954.21468503 Rewinding file 20 etot -36740.69180286 eone -49694.88136496 etwo 12954.18956210 Rewinding file 20 etot -36740.69180446 eone -49694.86426713 etwo 12954.17246267 Rewinding file 20 etot -36740.69180522 eone -49694.85252484 etwo 12954.16071962 Rewinding file 20 etot -36740.69180559 eone -49694.84457531 etwo 12954.15276971 Rewinding file 20 etot -36740.69180577 eone -49694.83878381 etwo 12954.14697803 Rewinding file 20 etot -36740.69180586 eone -49694.83493985 etwo 12954.14313399 Rewinding file 20 etot -36740.69180590 eone -49694.83241884 etwo 12954.14061294 Rewinding file 20 etot -36740.69180592 eone -49694.83049214 etwo 12954.13868622 Rewinding file 20 etot -36740.69180593 eone -49694.82918291 etwo 12954.13737698 Rewinding file 20 etot -36740.69180594 eone -49694.82824806 etwo 12954.13644212 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 NOBELIUM [RN]7S(2)5F(14), 1S 28s21p15d13f gaussian nucleus Blend23 term 54 add spdf 10 terms NUCLEAR CHARGE 102.00000 NUCLEAR RADIUS 0.14391167D-03 MASS NUMBER 259.00000 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 2 2 OPEN SHELLS 0 0 0 0 0 0 0 ENERGIES TOTAL -0.36740691805937E+05 MASS -0.36672608922431D+05 KINETIC 0.84617860329510D+05 POTNTAL -0.84685943213015D+05 SCF ITERATION NO 29 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.341D-03 VCTR(SMAL) 0.110D-05 TOTL ENRGY 0.508D-08 D(LL)-MTRX 0.159D-03 D(SL)-MTRX 0.115D-05 D(SS)-MTRX 0.347D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.5266493D+03 -1.0828194D+03 -2.8540404D+02 -7.8620492D+01 -1.8805992D+01 -2.7953545D+00 -2.0932017D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -5.6105185D-08 2.4563430D-08 -1.2120772D-08 6.4198020D-09 3.3343833D-09 -1.4857090D-09 -3.6760461D-10 2 3.4663701D-07 -1.5176261D-07 7.4887209D-08 -3.9665102D-08 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0.192866674048D-03 0.416500922948D-05 0.110822242249D-06 2 0.117740814379D+05 0.387694984972D+02 0.478275902496D-01 0.278758040362D-02 0.186822768677D-03 0.141777433034D-04 3 0.283599300492D+04 0.139033531561D+02 0.125240922310D+00 0.181328982497D-01 0.289275533045D-02 0.503218308145D-03 4 0.797357206216D+03 0.594582900312D+01 0.269911027858D+00 0.824035033206D-01 0.272881015096D-01 0.970366141946D-02 5 0.216466726483D+03 0.267351886041D+01 0.550383021278D+00 0.338759035251D+00 0.225220793131D+00 0.160388323216D+00 6 0.433624956600D+02 0.110371847621D+01 0.122661806152D+01 0.168818603469D+01 0.254464483294D+01 0.418081642522D+01 7 0.272081882811D+01 0.309086972950D+00 0.402967339811D+01 0.186060830055D+02 0.971355728587D+02 0.569706972943D+03 P- 1 0.394055329670D+04 0.388084077693D+02 0.381052785726D-01 0.187156162608D-02 0.111716385724D-03 0.807778532463D-05 2 0.996208278703D+03 0.138226073402D+02 0.116936780593D+00 0.161122999833D-01 0.247455781938D-02 0.418708560748D-03 3 0.278760955760D+03 0.583961297060D+01 0.266738360439D+00 0.811516613837D-01 0.269093202264D-01 0.962719164025D-02 4 0.728151293587D+02 0.256099527398D+01 0.566442944347D+00 0.360524221913D+00 0.248951075634D+00 0.185079325677D+00 5 0.127733631165D+02 0.989342179082D+00 0.135508247529D+01 0.207575853249D+01 0.351749570844D+01 0.657199698892D+01 P+ 1 0.911350235990D+03 0.257004526752D+02 0.497610441856D-01 0.302282570606D-02 0.217221231126D-03 0.180496497212D-04 2 0.234958384821D+03 0.103502150951D+02 0.137683066301D+00 0.220905803598D-01 0.393084746941D-02 0.766755534945D-03 3 0.678912017701D+02 0.468356298010D+01 0.304935180854D+00 0.105701114516D+00 0.398806862695D-01 0.162143957254D-01 4 0.179342601644D+02 0.212595997783D+01 0.645920756799D+00 0.468533791832D+00 0.369123168002D+00 0.313591000739D+00 5 0.269975196750D+01 0.780952042314D+00 0.165619962256D+01 0.311900582452D+01 0.656705226605D+01 0.154363653456D+02 D- 1 0.132703238020D+03 0.102321117608D+02 0.118164033846D+00 0.164004006411D-01 0.262041279597D-02 0.474790931675D-03 2 0.371615963515D+02 0.450439873717D+01 0.298345257262D+00 0.102543038154D+00 0.388658337740D-01 0.160702312178D-01 3 0.880936020085D+01 0.190186896133D+01 0.705759403197D+00 0.566455111205D+00 0.501264400753D+00 0.486716157198D+00 D+ 1 0.113788311912D+03 0.961486094643D+01 0.124086909185D+00 0.179587403771D-01 0.297971861947D-02 0.559185706452D-03 2 0.319776030281D+02 0.428657551569D+01 0.309326732929D+00 0.109996612342D+00 0.431038149049D-01 0.184160764002D-01 3 0.753321071486D+01 0.181317709053D+01 0.733615439704D+00 0.611969960630D+00 0.563333291787D+00 0.569718043043D+00 F- 1 0.196599895265D+02 0.404311694869D+01 0.291366618564D+00 0.984133656324D-01 0.380368436579D-01 0.166431106268D-01 2 0.297579131814D+01 0.131288363403D+01 0.101492724006D+01 0.126053955179D+01 0.189970307977D+01 0.348748649693D+01 F+ 1 0.187842076412D+02 0.396159080234D+01 0.296583848626D+00 0.101812189560D+00 0.399553531841D-01 0.177409254302D-01 2 0.275162466235D+01 0.126508517048D+01 0.105773612331D+01 0.138337119464D+01 0.222586663462D+01 0.442661504989D+01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 **************************************************************************************************************************************