------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 103 103 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Lawrencium [Rn]7s(2)6d(1)5f(14), 2D 28s21p15d13f gaussian nucleus Lr Blend23 term54 add spdf 10 terms NUCLEAR CHARGE 103.00000 MASS NUMBER 262.00000 NUCLEAR RADIUS (COMPUTED) 0.14441170D-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 2 2 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 = 0.5000 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- 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 -33037.77501026 eone -56052.84272011 etwo 23015.06770985 Rewinding file 20 etot -32821.40397581 eone -36899.63120162 etwo 4078.22722580 Rewinding file 20 etot -37612.97653992 eone -51742.39181432 etwo 14129.41527440 Rewinding file 20 etot -37685.18451427 eone -51295.17055030 etwo 13609.98603604 Rewinding file 20 etot -37702.88187779 eone -51065.95011125 etwo 13363.06823346 Rewinding file 20 etot -37706.29742115 eone -50986.89160905 etwo 13280.59418790 Rewinding file 20 etot -37706.94176168 eone -50974.88869903 etwo 13267.94693735 Rewinding file 20 etot -37707.08326572 eone -50970.81261661 etwo 13263.72935089 Rewinding file 20 etot -37707.11717750 eone -50967.79175207 etwo 13260.67457458 Rewinding file 20 etot -37707.12570523 eone -50966.03704866 etwo 13258.91134343 Rewinding file 20 etot -37707.12811852 eone -50965.16566011 etwo 13258.03754158 Rewinding file 20 etot -37707.12895885 eone -50964.75298059 etwo 13257.62402175 Rewinding file 20 etot -37707.12931152 eone -50964.55133275 etwo 13257.42202124 Rewinding file 20 etot -37707.12947659 eone -50964.44663945 etwo 13257.31716286 Rewinding file 20 etot -37707.12955806 eone -50964.38828482 etwo 13257.25872676 Rewinding file 20 etot -37707.12959936 eone -50964.35316898 etwo 13257.22356962 Rewinding file 20 etot -37707.12962059 eone -50964.33079594 etwo 13257.20117534 Rewinding file 20 etot -37707.12963159 eone -50964.31602182 etwo 13257.18639023 Rewinding file 20 etot -37707.12963731 eone -50964.30591013 etwo 13257.17627282 Rewinding file 20 etot -37707.12964030 eone -50964.29873421 etwo 13257.16909391 Rewinding file 20 etot -37707.12964186 eone -50964.29371131 etwo 13257.16406944 Rewinding file 20 etot -37707.12964268 eone -50964.29017024 etwo 13257.16052756 Rewinding file 20 etot -37707.12964311 eone -50964.28769018 etwo 13257.15804707 Rewinding file 20 etot -37707.12964334 eone -50964.28573623 etwo 13257.15609290 Rewinding file 20 etot -37707.12964345 eone -50964.28440064 etwo 13257.15475719 Rewinding file 20 etot -37707.12964352 eone -50964.28356325 etwo 13257.15391973 Rewinding file 20 etot -37707.12964355 eone -50964.28262304 etwo 13257.15297949 Rewinding file 20 etot -37707.12964357 eone -50964.28248606 etwo 13257.15284250 Rewinding file 20 etot -37707.12964357 eone -50964.28193595 etwo 13257.15229238 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 Lawrencium [Rn]7s(2)6d(1)5f(14), 2D 28s21p15d13f gaussian nucleus Lr Blend23 term54 add spdf 10 terms NUCLEAR CHARGE 103.00000 NUCLEAR RADIUS 0.14441170D-03 MASS NUMBER 262.00000 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 1 1 0 0 ENERGIES TOTAL -0.37707129643574E+05 MASS -0.37631855755088D+05 KINETIC 0.87216159137701D+05 POTNTAL -0.87291433026187D+05 SCF ITERATION NO 29 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.544D-03 VCTR(SMAL) 0.110D-05 TOTL ENRGY 0.897D-08 D(LL)-MTRX 0.264D-03 D(SL)-MTRX 0.646D-05 D(SS)-MTRX 0.332D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.6663371D+03 -1.1147807D+03 -2.9470534D+02 -8.1677460D+01 -1.9786700D+01 -3.0738082D+00 -2.4762408D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -6.8359245D-08 3.0101129D-08 -1.4868539D-08 7.8909315D-09 4.1146186D-09 1.8576838D-09 -5.0811070D-10 2 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5.8576308D-06 3.1070746D-02 39 -4.2413886D-06 1.4625786D-02 40 3.5910494D-06 5.6081060D-03 41 -2.4037392D-06 1.6484454D-03 42 1.7406553D-06 3.7365790D-04 43 -1.0106569D-06 7.6097736D-05 44 5.2973711D-07 1.9107103D-05 45 -1.9491266D-07 3.4569067D-06 46 4.0172590D-08 6.7291566D-07 47 -2.0943518D-09 -6.6295257D-10 48 1.6397220D-09 -4.0288694D-11 49 -6.2368043D-09 -6.7475124D-10 50 -4.5467858D-09 -5.1026853D-09 51 -1.5256205D-08 -4.0529937D-10 52 -3.9243602D-08 -2.3289373D-08 53 -7.3157141D-08 -1.6895549D-08 54 -1.9906242D-07 -9.2099529D-08 55 -4.0423344D-07 -1.3613802D-07 56 -9.9037336D-07 -4.0822677D-07 57 -2.1494921D-06 -7.9730271D-07 58 -4.9809905D-06 -1.9660599D-06 59 -1.1032204D-05 -4.2099525D-06 60 -2.4827876D-05 -9.6643828D-06 61 -5.4468211D-05 -2.0980209D-05 62 -1.1806524D-04 -4.5799068D-05 63 -2.4813755D-04 -9.5982382D-05 64 -5.0924784D-04 -1.9772762D-04 65 -1.0149939D-03 -3.9430558D-04 66 -1.9299520D-03 -7.5188820D-04 67 -3.3901944D-03 -1.3210838D-03 68 -5.4957666D-03 -2.1484226D-03 69 -8.2248049D-03 -3.2252319D-03 70 -1.0893245D-02 -4.2321305D-03 71 -1.2422759D-02 -4.6523322D-03 72 -1.2348841D-02 -4.3513057D-03 73 -1.0343559D-02 -3.0738985D-03 74 -6.8724000D-03 -6.6344777D-04 75 -3.5146596D-03 1.9504720D-03 76 -1.3350447D-03 3.7147694D-03 77 -3.5916965D-04 4.2693962D-03 78 -6.5185955D-05 3.8646948D-03 79 -8.7934332D-06 3.0011340D-03 80 -9.9599519D-07 2.0917523D-03 81 -2.9251010D-07 1.3349572D-03 82 4.4039484D-08 7.7839385D-04 83 -5.3707699D-08 4.0729556D-04 84 3.5708125D-08 1.8684279D-04 85 -2.1493862D-08 7.2876300D-05 86 1.5087881D-08 2.3153900D-05 87 -8.4058751D-09 5.6393100D-06 88 5.0545802D-09 1.0591541D-06 89 -2.4458085D-09 1.7873989D-07 90 1.0675706D-09 3.7180823D-08 91 -3.2837633D-10 5.5759312D-09 92 5.6715239D-11 8.9878151D-10 RADIAL EXPECTATION VALUES SYM ORB

S+ 1 0.703616752759D+05 0.152534415239D+03 0.114310094388D-01 0.187013083601D-03 0.398496694360D-05 0.104692627927D-06 2 0.125326909394D+05 0.396957009260D+02 0.470274444116D-01 0.269800918661D-02 0.178065055174D-03 0.133111975456D-04 3 0.302374696121D+04 0.142067512997D+02 0.123263092220D+00 0.175716685815D-01 0.276037143309D-02 0.472884032409D-03 4 0.853020966046D+03 0.607285849586D+01 0.265491001406D+00 0.797403504193D-01 0.259769605187D-01 0.908638094678D-02 5 0.233463065397D+03 0.273602766726D+01 0.539967632423D+00 0.326081188284D+00 0.212658600520D+00 0.148507413872D+00 6 0.479638784589D+02 0.114024788191D+01 0.119117822586D+01 0.159026665603D+01 0.232112614889D+01 0.368544436301D+01 7 0.365739330596D+01 0.340914186286D+00 0.367520123698D+01 0.154252934486D+02 0.729317571486D+02 0.386372027227D+03 P- 1 0.422507244518D+04 0.397627123330D+02 0.373888515803D-01 0.180531728942D-02 0.106039843373D-03 0.757283846604D-05 2 0.107132210605D+04 0.141319413224D+02 0.114997677781D+00 0.155909796290D-01 0.235650923690D-02 0.392459292193D-03 3 0.300897126970D+03 0.596797760708D+01 0.262182782818D+00 0.784204630772D-01 0.255637020239D-01 0.899004101695D-02 4 0.792974184393D+02 0.262367649188D+01 0.555083456121D+00 0.346221599471D+00 0.234214095002D+00 0.170503664345D+00 5 0.143796224941D+02 0.102700140429D+01 0.130950696578D+01 0.193543341176D+01 0.315733491181D+01 0.566600340224D+01 P+ 1 0.933106634332D+03 0.259988918646D+02 0.492027563392D-01 0.295582309085D-02 0.210073664363D-03 0.172649065810D-04 2 0.241351763494D+03 0.104845826810D+02 0.136016348953D+00 0.215626174112D-01 0.379105892972D-02 0.730608599276D-03 3 0.700489582628D+02 0.475351731314D+01 0.300756849960D+00 0.102833088549D+00 0.382654607642D-01 0.153410774892D-01 4 0.186692271583D+02 0.216605640100D+01 0.634856876594D+00 0.452587293135D+00 0.350282686075D+00 0.292173647667D+00 5 0.293797635672D+01 0.811304463323D+00 0.159591008700D+01 0.288837548999D+01 0.582446329901D+01 0.130671502698D+02 D- 1 0.136289684909D+03 0.103661423201D+02 0.116664835559D+00 0.159882222253D-01 0.252236119563D-02 0.451243229945D-03 2 0.383666344605D+02 0.457474479420D+01 0.293926256810D+00 0.995312906352D-01 0.371596198744D-01 0.151307942092D-01 3 0.921203172045D+01 0.194353324491D+01 0.691286512934D+00 0.543180585105D+00 0.470037440835D+00 0.445613596514D+00 4 0.513679043470D+00 0.434259840695D+00 0.308186449159D+01 0.118397924618D+02 0.556386867104D+02 0.313394222921D+03 D+ 1 0.116467336360D+03 0.972758943710D+01 0.122640521458D+00 0.175410123936D-01 0.287594783877D-02 0.533258619189D-03 2 0.329073673525D+02 0.434910225292D+01 0.304948075202D+00 0.106902362729D+00 0.412887351650D-01 0.173819620003D-01 3 0.785452223929D+01 0.185161457571D+01 0.718836297482D+00 0.587195471383D+00 0.528640603147D+00 0.521967754565D+00 4 0.409618444373D+00 0.403746986676D+00 0.328369739756D+01 0.133857833984D+02 0.664763011479D+02 0.394243017692D+03 F- 1 0.202862899311D+02 0.410817710179D+01 0.286572417806D+00 0.951400726663D-01 0.361203773973D-01 0.155150384789D-01 2 0.323715653960D+01 0.137453378016D+01 0.961269359206D+00 0.111458552339D+01 0.153787399261D+01 0.252885749214D+01 F+ 1 0.193653541402D+02 0.402381392473D+01 0.291791503940D+00 0.984801927462D-01 0.379714973234D-01 0.165544755716D-01 2 0.301110181066D+01 0.132969508524D+01 0.995115024117D+00 0.120164406234D+01 0.174084732127D+01 0.303219163547D+01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file 2-el integral file 20