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Finite-size nucleus for small nuclei problematic for rnucleus #121

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jagot opened this issue Apr 4, 2024 · 0 comments
Open

Finite-size nucleus for small nuclei problematic for rnucleus #121

jagot opened this issue Apr 4, 2024 · 0 comments

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@jagot
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jagot commented Apr 4, 2024

Summary

I noticed that rwfnestimate and rmcdhf was producing a lot of NaNs when I was trying a simple helium calculation. I traced it back to rnucleus not handling finite nuclei very well for small masses, specifically, it is not able to reliably find a lower limit for the bracketing algorithm used to find the value of CPARM which is written to isodata.

Build steps

To aid in my debugging, I enabled a debug flag (-ffpe-trap=invalid) that halts execution when NaNs result from a calculation (so called signaling NaNs). I additionally added some printouts that let me follow the progress of the iterative algorithm:

diff --git a/configure.sh b/configure.sh
index 44d43309..062010e0 100755
--- a/configure.sh
+++ b/configure.sh
@@ -35,7 +35,7 @@ fi
 #     cmake ..
 #
 mkdir "${build_abspath}" && cd "${build_abspath}" \
-	&& cmake ${cmake_args} "${GRASP}" \
+	&& cmake ${cmake_args} -DCMAKE_Fortran_FLAGS="-fallow-argument-mismatch" -DCMAKE_Fortran_FLAGS_DEBUG="-g -O0 -fcheck=all -fbacktrace -ffpe-trap=invalid" "${GRASP}" \
 	|| exit
 
 # Note: we need to use spaces, not tabs, to indent in the heredoc.
diff --git a/src/appl/rnucleus90/estrms.f90 b/src/appl/rnucleus90/estrms.f90
index 75e1eb77..c3d7cab7 100644
--- a/src/appl/rnucleus90/estrms.f90
+++ b/src/appl/rnucleus90/estrms.f90
@@ -44,6 +44,7 @@
       DNUMER = 1.0D00 + (10.0D00/3.0D00)*PABC**2 + (7.0D00/3.0D00)*PABC**4 - &
          120.0D00*ABC**5*SKFUN(5,CBAM)
       DDENOM = 1.0D00 + PABC**2 - 6.0D00*ABC**3*SKFUN(3,CBAM)
+      write(*,*) "CPARM:",CPARM,"SQTBF:",SQTBF,"DNUMER:",DNUMER,"DDENOM:",DDENOM
       ESTRMS = CPARM*SQTBF*SQRT(DNUMER/DDENOM)
 !
       RETURN
diff --git a/src/lib/lib9290/nucpot.f90 b/src/lib/lib9290/nucpot.f90
index 0c27fc07..4f772499 100644
--- a/src/lib/lib9290/nucpot.f90
+++ b/src/lib/lib9290/nucpot.f90
@@ -62,7 +62,9 @@
          SABC3 = 6.0D00*ABC3
          DMSAS = -SABC3*S3MCBA
          EN = 1.0D00 + ABC2*PI2 + DMSAS
+         write(*,*) "ABC2:", ABC2, "PI2:", PI2, "DMSAS:", DMSAS
          ZBN = Z/EN
+         write(*,*) "EN: ", EN, "Z: ", Z, "ZBN: ", ZBN
 !
          SET = .FALSE.
          DO I = 1, N
@@ -72,6 +74,8 @@
             RBC = RI/C
             IF (RBC <= 1.0D00) THEN
                CALL ES (RMCBA, S2RCBA, S3RCBA)
+               write (*,*) ZBN, DMSAS, SABC3, S3RCBA, RBC, H3PHP, &
+                    THABC2, S2RCBA, RBC
                ZZ(I) = ZBN*(DMSAS + SABC3*S3RCBA + RBC*(H3PHP - THABC2*S2RCBA&
                    - 0.5D00*RBC*RBC))
             ELSE

Then, I built Grasp using ./configure --debug; cd build-debug; make install.

Example calculations

✅ He point charge

#!/bin/bash
rnucleus <<EOF
2                ! Atomic number
0                ! Mass number
0                ! Mass of nucleus
0                ! Nuclear spin (I) (in units of h / 2 pi)
0                ! Nuclear dipole moment (in nuclear magnetons)
0                ! Nuclear quadrupole moment (in barns)
EOF
cat isodata

Output:

 Enter the atomic number:
 Enter the mass number (0 if the nucleus is to be modelled as a point source:
 Enter the mass of the neutral atom (in amu) (0 if the nucleus is to be static):
 Enter the nuclear spin quantum number (I) (in units of h / 2 pi):
 Enter the nuclear dipole moment (in nuclear magnetons):
 Enter the nuclear quadrupole moment (in barns):
Atomic number:
   2.0000000000000000
Mass number (integer) :
   0.0000000000000000
Fermi distribution parameter a:
   0.0000000000000000
Fermi distribution parameter c:
   0.0000000000000000
Mass of nucleus (in amu):
   0.0000000000000000
Nuclear spin (I) (in units of h / 2 pi):
   0.0000000000000000
Nuclear dipole moment (in nuclear magnetons):
   0.0000000000000000
Nuclear quadrupole moment (in barns):
   0.0000000000000000

❌ He finite nucleus

#!/bin/bash
rnucleus <<EOF
2                ! Atomic number
4                ! Mass number
n                ! Don't revise anything
4.00260325413    ! Mass of nucleus
0                ! Nuclear spin (I) (in units of h / 2 pi)
0                ! Nuclear dipole moment (in nuclear magnetons)
0                ! Nuclear quadrupole moment (in barns)
n                ! Don't revise anything
EOF
cat isodata

Output:

 Enter the atomic number:
 Enter the mass number (0 if the nucleus is to be modelled as a point source:
 The default root mean squared radius is    1.6755000352859497      fm;  (Angeli)
   the default nuclear skin thickness is    2.2999999999999998      fm;
 Revise these values?
 CPARM:  0.83775001764297485      SQTBF:  0.77459666924148340      DNUMER:   50.758064556226614      DDENOM:   5.1404547432635033
 CPARM:  0.41887500882148743      SQTBF:  0.77459666924148340      DNUMER:   768.38487531999533      DDENOM:   21.404808011898069
 CPARM:  0.20943750441074371      SQTBF:  0.77459666924148340      DNUMER:   16757.944177000674      DDENOM:   120.95953206929572
 CPARM:  0.10471875220537186      SQTBF:  0.77459666924148340      DNUMER:   441925.60209049028      DDENOM:   809.53696522078098
 CPARM:   5.2359376102685928E-002 SQTBF:  0.77459666924148340      DNUMER:   12832842.141349165      DDENOM:   5917.2517181843532
 CPARM:   2.6179688051342964E-002 SQTBF:  0.77459666924148340      DNUMER:   391152780.14432883      DDENOM:   45237.383087204340
 CPARM:   1.3089844025671482E-002 SQTBF:  0.77459666924148340      DNUMER:   12215858823.909081      DDENOM:   353756.64087188256
 CPARM:   6.5449220128357410E-003 SQTBF:  0.77459666924148340      DNUMER:   386176226545.25677      DDENOM:   2797992.8831556449
 CPARM:   3.2724610064178705E-003 SQTBF:  0.77459666924148340      DNUMER:   12282611955342.043      DDENOM:   22256710.369846832
 CPARM:   1.6362305032089353E-003 SQTBF:  0.77459666924148340      DNUMER:   391848492561690.12      DDENOM:   177546758.17539367
 CPARM:   8.1811525160446763E-004 SQTBF:  0.77459666924148340      DNUMER:   12520072953318270.      DDENOM:   1418350367.7352693
 CPARM:   4.0905762580223382E-004 SQTBF:  0.77459666924148340      DNUMER:   4.0033741405271456E+017 DDENOM:   11338716143.626560
 CPARM:   2.0452881290111691E-004 SQTBF:  0.77459666924148340      DNUMER:   1.2805921244046672E+019 DDENOM:   90677397930.314819
 CPARM:   1.0226440645055845E-004 SQTBF:  0.77459666924148340      DNUMER:   4.0971148548311849E+020 DDENOM:   725289890505.86890
 CPARM:   5.1132203225279227E-005 SQTBF:  0.77459666924148340      DNUMER:   1.3109519800312548E+022 DDENOM:   5801802016166.0986
 CPARM:   2.5566101612639613E-005 SQTBF:  0.77459666924148340      DNUMER:   4.1948467124009764E+023 DDENOM:   46412347825526.484
 CPARM:   1.2783050806319807E-005 SQTBF:  0.77459666924148340      DNUMER:   1.3423190092903766E+025 DDENOM:   371290509644439.44
 CPARM:   6.3915254031599034E-006 SQTBF:  0.77459666924148340      DNUMER:   4.2953697287356027E+026 DDENOM:   2970290985827261.0
 CPARM:   3.1957627015799517E-006 SQTBF:  0.77459666924148340      DNUMER:   1.3745101371077032E+028 DDENOM:   23762195522326704.
 CPARM:   1.5978813507899758E-006 SQTBF:  0.77459666924148340      DNUMER:   4.3984193570613774E+029 DDENOM:   1.9009703472349229E+017
 CPARM:   7.9894067539498792E-007 SQTBF:  0.77459666924148340      DNUMER:   1.4074921011948786E+031 DDENOM:   1.5207741599715369E+018
 CPARM:   3.9947033769749396E-007 SQTBF:  0.77459666924148340      DNUMER:   4.5039713749236330E+032 DDENOM:   1.2166184808514791E+019
 CPARM:   1.9973516884874698E-007 SQTBF:  0.77459666924148340      DNUMER:   1.4412703041518611E+034 DDENOM:   9.7329444583105102E+019
 CPARM:   9.9867584424373490E-008 SQTBF:  0.77459666924148340      DNUMER:   4.6120641159682680E+035 DDENOM:   7.7863542112482086E+020
 CPARM:   4.9933792212186745E-008 SQTBF:  0.77459666924148340      DNUMER:   1.4758603799390337E+037 DDENOM:   6.2290828268385442E+021
 CPARM:   2.4966896106093373E-008 SQTBF:  0.77459666924148340      DNUMER:   4.7227529963316222E+038 DDENOM:   4.9832660446068242E+022
 CPARM:   1.2483448053046686E-008 SQTBF:  0.77459666924148340      DNUMER:   1.5112809237103945E+040 DDENOM:   3.9866127489398935E+023
 CPARM:   6.2417240265233431E-009 SQTBF:  0.77459666924148340      DNUMER:   4.8360988996881049E+041 DDENOM:   3.1892901644536707E+024
 CPARM:   3.1208620132616716E-009 SQTBF:  0.77459666924148340      DNUMER:   1.5475516389105689E+043 DDENOM:   2.5514321176836587E+025
 CPARM:   1.5604310066308358E-009 SQTBF:  0.77459666924148340      DNUMER:   4.9521652301304205E+044 DDENOM:   2.0411456885951901E+026
 CPARM:   7.8021550331541789E-010 SQTBF:  0.77459666924148340      DNUMER:   1.5846928713403902E+046 DDENOM:   1.6329165486554698E+027
 CPARM:   3.9010775165770895E-010 SQTBF:  0.77459666924148340      DNUMER:   5.0710171846070988E+047 DDENOM:   1.3063332380360953E+028
 CPARM:   1.9505387582885447E-010 SQTBF:  0.77459666924148340      DNUMER:   1.6227254984851279E+049 DDENOM:   1.0450665900735609E+029
 CPARM:   9.7526937914427236E-011 SQTBF:  0.77459666924148340      DNUMER:   5.1927215942097774E+050 DDENOM:   8.3605327191672061E+029
 CPARM:   4.8763468957213618E-011 SQTBF:  0.77459666924148340      DNUMER:   1.6616709099963082E+052 DDENOM:   6.6884261747652969E+030
 CPARM:   2.4381734478606809E-011 SQTBF:  0.77459666924148340      DNUMER:   5.3173469117468740E+053 DDENOM:   5.3507409395848183E+031
 CPARM:   1.2190867239303405E-011 SQTBF:  0.77459666924148340      DNUMER:   1.7015510117203891E+055 DDENOM:   4.2805927515768906E+032
 CPARM:   6.0954336196517023E-012 SQTBF:  0.77459666924148340      DNUMER:   5.4449632374434702E+056 DDENOM:   3.4244742012251349E+033
 CPARM:   3.0477168098258511E-012 SQTBF:  0.77459666924148340      DNUMER:   1.7423882359720268E+058 DDENOM:   2.7395793609655608E+034
 CPARM:   1.5238584049129256E-012 SQTBF:  0.77459666924148340      DNUMER:   5.5756423550946682E+059 DDENOM:   2.1916634887666272E+035
 CPARM:   7.6192920245646278E-013 SQTBF:  0.77459666924148340      DNUMER:   1.7842055536277645E+061 DDENOM:   1.7533307910109731E+036
 CPARM:   3.8096460122823139E-013 SQTBF:  0.77459666924148340      DNUMER:   5.7094577716047970E+062 DDENOM:   1.4026646328078472E+037
 CPARM:   1.9048230061411570E-013 SQTBF:  0.77459666924148340      DNUMER:   1.8270264869128876E+064 DDENOM:   1.1221317062459045E+038
 CPARM:   9.5241150307057848E-014 SQTBF:  0.77459666924148340      DNUMER:   5.8464847581202011E+065 DDENOM:   8.9770536499657491E+038
 CPARM:   4.7620575153528924E-014 SQTBF:  0.77459666924148340      DNUMER:   1.8708751225982988E+067 DDENOM:   7.1816429199720009E+039
 CPARM:   2.3810287576764462E-014 SQTBF:  0.77459666924148340      DNUMER:   5.9868003923142910E+068 DDENOM:   5.7453143359773618E+040
 CPARM:   1.1905143788382231E-014 SQTBF:  0.77459666924148340      DNUMER:   1.9157761255405308E+070 DDENOM:   4.5962514687817958E+041
 CPARM:   5.9525718941911155E-015 SQTBF:  0.77459666924148340      DNUMER:   6.1304836017296309E+071 DDENOM:   3.6770011750253995E+042
 CPARM:   2.9762859470955578E-015 SQTBF:  0.77459666924148340      DNUMER:   1.9617547525534709E+073 DDENOM:   2.9416009400203058E+043
 CPARM:   1.4881429735477789E-015 SQTBF:  0.77459666924148340      DNUMER:   6.2776152081710899E+074 DDENOM:   2.3532807520162367E+044
 CPARM:   7.4407148677388944E-016 SQTBF:  0.77459666924148340      DNUMER:   2.0088368666147459E+076 DDENOM:   1.8826246016129868E+045
 CPARM:   3.7203574338694472E-016 SQTBF:  0.77459666924148340      DNUMER:   6.4282779731671827E+077 DDENOM:   1.5060996812903889E+046
 CPARM:   1.8601787169347236E-016 SQTBF:  0.77459666924148340      DNUMER:   2.0570489514134975E+079 DDENOM:   1.2048797450323110E+047
 CPARM:   9.3008935846736180E-017 SQTBF:  0.77459666924148340      DNUMER:   6.5825566445231908E+080 DDENOM:   9.6390379602584844E+047
 CPARM:   4.6504467923368090E-017 SQTBF:  0.77459666924148340      DNUMER:   2.1064181262474207E+082 DDENOM:   7.7112303682067875E+048
 CPARM:   2.3252233961684045E-017 SQTBF:  0.77459666924148340      DNUMER:   6.7405380039917474E+083 DDENOM:   6.1689842945654290E+049
 CPARM:   1.1626116980842022E-017 SQTBF:  0.77459666924148340      DNUMER:   2.1569721612773588E+085 DDENOM:   4.9351874356523432E+050
 CPARM:   5.8130584904210112E-018 SQTBF:  0.77459666924148340      DNUMER:   6.9023109160875482E+086 DDENOM:   3.9481499485218745E+051
 CPARM:   2.9065292452105056E-018 SQTBF:  0.77459666924148340      DNUMER:   2.2087394931480154E+088 DDENOM:   3.1585199588174996E+052
 CPARM:   1.4532646226052528E-018 SQTBF:  0.77459666924148340      DNUMER:   7.0679663780736494E+089 DDENOM:   2.5268159670539997E+053
 CPARM:   7.2663231130262640E-019 SQTBF:  0.77459666924148340      DNUMER:   2.2617492409835678E+091 DDENOM:   2.0214527736431998E+054
 CPARM:   3.6331615565131320E-019 SQTBF:  0.77459666924148340      DNUMER:   7.2375975711474170E+092 DDENOM:   1.6171622189145598E+055
 CPARM:   1.8165807782565660E-019 SQTBF:  0.77459666924148340      DNUMER:   2.3160312227671734E+094 DDENOM:   1.2937297751316478E+056
 CPARM:   9.0829038912828300E-020 SQTBF:  0.77459666924148340      DNUMER:   7.4112999128549550E+095 DDENOM:   1.0349838201053183E+057
 CPARM:   4.5414519456414150E-020 SQTBF:  0.77459666924148340      DNUMER:   2.3716159721135856E+097 DDENOM:   8.2798705608425462E+057
 CPARM:   2.2707259728207075E-020 SQTBF:  0.77459666924148340      DNUMER:   7.5891711107634739E+098 DDENOM:   6.6238964486740370E+058
 CPARM:   1.1353629864103538E-020 SQTBF:  0.77459666924148340      DNUMER:   2.4285347554443117E+100 DDENOM:   5.2991171589392296E+059
 CPARM:   5.6768149320517688E-021 SQTBF:  0.77459666924148340      DNUMER:   7.7713112174217973E+101 DDENOM:   4.2392937271513837E+060
 CPARM:   2.8384074660258844E-021 SQTBF:  0.77459666924148340      DNUMER:   2.4868195895749751E+103 DDENOM:   3.3914349817211069E+061
 CPARM:   1.4192037330129422E-021 SQTBF:  0.77459666924148340      DNUMER:   7.9578226866399204E+104 DDENOM:   2.7131479853768855E+062
 CPARM:   7.0960186650647110E-022 SQTBF:  0.77459666924148340      DNUMER:   2.5465032597247745E+106 DDENOM:   2.1705183883015084E+063
 CPARM:   3.5480093325323555E-022 SQTBF:  0.77459666924148340      DNUMER:   8.1488104311192785E+107 DDENOM:   1.7364147106412068E+064
 CPARM:   1.7740046662661777E-022 SQTBF:  0.77459666924148340      DNUMER:   2.6076193379581691E+109 DDENOM:   1.3891317685129654E+065
 CPARM:   8.8700233313308887E-023 SQTBF:  0.77459666924148340      DNUMER:   8.3443818814661412E+110 DDENOM:   1.1113054148103723E+066
 CPARM:   4.4350116656654444E-023 SQTBF:  0.77459666924148340      DNUMER:   2.6702022020691652E+112 DDENOM:   8.8904433184829786E+066
 CPARM:   2.2175058328327222E-023 SQTBF:  0.77459666924148340      DNUMER:   8.5446470466213286E+113 DDENOM:   7.1123546547863828E+067
 CPARM:   1.1087529164163611E-023 SQTBF:  0.77459666924148340      DNUMER:   2.7342870549188251E+115 DDENOM:   5.6898837238291063E+068
 CPARM:   5.5437645820818054E-024 SQTBF:  0.77459666924148340      DNUMER:   8.7497185757402405E+116 DDENOM:   4.5519069790632850E+069
 CPARM:   2.7718822910409027E-024 SQTBF:  0.77459666924148340      DNUMER:   2.7999099442368769E+118 DDENOM:   3.6415255832506280E+070
 CPARM:   1.3859411455204514E-024 SQTBF:  0.77459666924148340      DNUMER:   8.9597118215580062E+119 DDENOM:   2.9132204666005024E+071
 CPARM:   6.9297057276022568E-025 SQTBF:  0.77459666924148340      DNUMER:   2.8671077828985620E+121 DDENOM:   2.3305763732804019E+072
 CPARM:   3.4648528638011284E-025 SQTBF:  0.77459666924148340      DNUMER:   9.1747449052753984E+122 DDENOM:   1.8644610986243215E+073
 CPARM:   1.7324264319005642E-025 SQTBF:  0.77459666924148340      DNUMER:   2.9359183696881275E+124 DDENOM:   1.4915688788994572E+074
 CPARM:   8.6621321595028210E-026 SQTBF:  0.77459666924148340      DNUMER:   9.3949387830020079E+125 DDENOM:   1.1932551031195658E+075
 CPARM:   4.3310660797514105E-026 SQTBF:  0.77459666924148340      DNUMER:   3.0063804105606425E+127 DDENOM:   9.5460408249565263E+075
 CPARM:   2.1655330398757053E-026 SQTBF:  0.77459666924148340      DNUMER:   9.6204173137940561E+128 DDENOM:   7.6368326599652211E+076
 CPARM:   1.0827665199378526E-026 SQTBF:  0.77459666924148340      DNUMER:   3.0785335404140980E+130 DDENOM:   6.1094661279721768E+077
 CPARM:   5.4138325996892631E-027 SQTBF:  0.77459666924148340      DNUMER:   9.8513073293251135E+131 DDENOM:   4.8875729023777415E+078
 CPARM:   2.7069162998446316E-027 SQTBF:  0.77459666924148340      DNUMER:   3.1524183453840363E+133 DDENOM:   3.9100583219021932E+079
 CPARM:   1.3534581499223158E-027 SQTBF:  0.77459666924148340      DNUMER:   1.0087738705228916E+135 DDENOM:   3.1280466575217545E+080
 CPARM:   6.7672907496115789E-028 SQTBF:  0.77459666924148340      DNUMER:   3.2280763856732532E+136 DDENOM:   2.5024373260174036E+081
 CPARM:   3.3836453748057895E-028 SQTBF:  0.77459666924148340      DNUMER:   1.0329844434154410E+138 DDENOM:   2.0019498608139229E+082
 CPARM:   1.6918226874028947E-028 SQTBF:  0.77459666924148340      DNUMER:   3.3055502189294113E+139 DDENOM:   1.6015598886511383E+083
 CPARM:   8.4591134370144736E-029 SQTBF:  0.77459666924148340      DNUMER:   1.0577760700574116E+141 DDENOM:   1.2812479109209107E+084
 CPARM:   4.2295567185072368E-029 SQTBF:  0.77459666924148340      DNUMER:   3.3848834241837171E+142 DDENOM:   1.0249983287367285E+085
 CPARM:   2.1147783592536184E-029 SQTBF:  0.77459666924148340      DNUMER:   1.0831626957387895E+144 DDENOM:   8.1999866298938282E+085
 CPARM:   1.0573891796268092E-029 SQTBF:  0.77459666924148340      DNUMER:   3.4661206263641263E+145 DDENOM:   6.5599893039150626E+086
 CPARM:   5.2869458981340460E-030 SQTBF:  0.77459666924148340      DNUMER:   1.1091586004365204E+147 DDENOM:   5.2479914431320501E+087
 CPARM:   2.6434729490670230E-030 SQTBF:  0.77459666924148340      DNUMER:   3.5493075213968654E+148 DDENOM:   4.1983931545056401E+088
 CPARM:   1.3217364745335115E-030 SQTBF:  0.77459666924148340      DNUMER:   1.1357784068469969E+150 DDENOM:   3.3587145236045120E+089
 CPARM:   6.6086823726675575E-031 SQTBF:  0.77459666924148340      DNUMER:   3.6344909019103901E+151 DDENOM:   2.6869716188836096E+090
 CPARM:   3.3043411863337788E-031 SQTBF:  0.77459666924148340      DNUMER:   1.1630370886113248E+153 DDENOM:   2.1495772951068877E+091
 CPARM:   1.6521705931668894E-031 SQTBF:  0.77459666924148340      DNUMER:   3.7217186835562395E+154 DDENOM:   1.7196618360855102E+092
 CPARM:   8.2608529658344469E-032 SQTBF:  0.77459666924148340      DNUMER:   1.1909499787379966E+156 DDENOM:   1.3757294688684081E+093
 CPARM:   4.1304264829172235E-032 SQTBF:  0.77459666924148340      DNUMER:   3.8110399319615893E+157 DDENOM:   1.1005835750947265E+094
 CPARM:   2.0652132414586117E-032 SQTBF:  0.77459666924148340      DNUMER:   1.2195327782277086E+159 DDENOM:   8.8046686007578120E+094
 CPARM:   1.0326066207293059E-032 SQTBF:  0.77459666924148340      DNUMER:   3.9025048903286674E+160 DDENOM:   7.0437348806062496E+095
 CPARM:   5.1630331036465293E-033 SQTBF:  0.77459666924148340      DNUMER:   1.2488015649051736E+162 DDENOM:   5.6349879044849997E+096
 CPARM:   2.5815165518232647E-033 SQTBF:  0.77459666924148340      DNUMER:   3.9961650076965554E+163 DDENOM:   4.5079903235879998E+097
 CPARM:   1.2907582759116323E-033 SQTBF:  0.77459666924148340      DNUMER:   1.2787728024628977E+165 DDENOM:   3.6063922588703998E+098
 CPARM:   6.4537913795581617E-034 SQTBF:  0.77459666924148340      DNUMER:   4.0920729678812727E+166 DDENOM:   2.8851138070963199E+099
 CPARM:   3.2268956897790808E-034 SQTBF:  0.77459666924148340      DNUMER:   1.3094633497220073E+168 DDENOM:   2.3080910456770559E+100
 CPARM:   1.6134478448895404E-034 SQTBF:  0.77459666924148340      DNUMER:   4.1902827191104233E+169 DDENOM:   1.8464728365416447E+101
 CPARM:   8.0672392244477021E-035 SQTBF:  0.77459666924148340      DNUMER:   1.3408904701153355E+171 DDENOM:   1.4771782692333158E+102
 CPARM:   4.0336196122238510E-035 SQTBF:  0.77459666924148340      DNUMER:   4.2908495043690735E+172 DDENOM:   1.1817426153866526E+103
 CPARM:   2.0168098061119255E-035 SQTBF:  0.77459666924148340      DNUMER:   1.3730718413981035E+174 DDENOM:   9.4539409230932209E+103
 CPARM:   1.0084049030559628E-035 SQTBF:  0.77459666924148340      DNUMER:   4.3938298924739312E+175 DDENOM:   7.5631527384745767E+104
 CPARM:   5.0420245152798138E-036 SQTBF:  0.77459666924148340      DNUMER:   1.4060255655916580E+177 DDENOM:   6.0505221907796614E+105
 CPARM:   2.5210122576399069E-036 SQTBF:  0.77459666924148340      DNUMER:   4.4992818098933056E+178 DDENOM:   4.8404177526237291E+106
 CPARM:   1.2605061288199534E-036 SQTBF:  0.77459666924148340      DNUMER:   1.4397701791658578E+180 DDENOM:   3.8723342020989833E+107
 CPARM:   6.3025306440997672E-037 SQTBF:  0.77459666924148340      DNUMER:   4.6072645733307449E+181 DDENOM:   3.0978673616791866E+108
 CPARM:   3.1512653220498836E-037 SQTBF:  0.77459666924148340      DNUMER:   1.4743246634658384E+183 DDENOM:   2.4782938893433493E+109
 CPARM:   1.5756326610249418E-037 SQTBF:  0.77459666924148340      DNUMER:   4.7178389230906828E+184 DDENOM:   1.9826351114746794E+110
 CPARM:   7.8781633051247091E-038 SQTBF:  0.77459666924148340      DNUMER:   1.5097084553890185E+186 DDENOM:   1.5861080891797436E+111
 CPARM:   3.9390816525623545E-038 SQTBF:  0.77459666924148340      DNUMER:   4.8310670572448592E+187 DDENOM:   1.2688864713437948E+112
 CPARM:   1.9695408262811773E-038 SQTBF:  0.77459666924148340      DNUMER:   1.5459414583183549E+189 DDENOM:   1.0151091770750359E+113
 CPARM:   9.8477041314058863E-039 SQTBF:  0.77459666924148340      DNUMER:   4.9470126666187358E+190 DDENOM:   8.1208734166002870E+113
 CPARM:   4.9238520657029432E-039 SQTBF:  0.77459666924148340      DNUMER:   1.5830440533179955E+192 DDENOM:   6.4966987332802296E+114
 CPARM:   2.4619260328514716E-039 SQTBF:  0.77459666924148340      DNUMER:   5.0657409706175854E+193 DDENOM:   5.1973589866241837E+115
 CPARM:   1.2309630164257358E-039 SQTBF:  0.77459666924148340      DNUMER:   1.6210371105976273E+195 DDENOM:   4.1578871892993469E+116
 CPARM:   6.1548150821286789E-040 SQTBF:  0.77459666924148340      DNUMER:   5.1873187539124075E+196 DDENOM:   3.3263097514394775E+117
 CPARM:   3.0774075410643395E-040 SQTBF:  0.77459666924148340      DNUMER:   1.6599420012519704E+198 DDENOM:   2.6610478011515820E+118
 CPARM:   1.5387037705321697E-040 SQTBF:  0.77459666924148340      DNUMER:   5.3118144040063053E+199 DDENOM:   2.1288382409212656E+119
 CPARM:   7.6935188526608487E-041 SQTBF:  0.77459666924148340      DNUMER:   1.6997806092820177E+201 DDENOM:   1.7030705927370125E+120
 CPARM:   3.8467594263304243E-041 SQTBF:  0.77459666924148340      DNUMER:   5.4392979497024566E+202 DDENOM:   1.3624564741896100E+121
 CPARM:   1.9233797131652122E-041 SQTBF:  0.77459666924148340      DNUMER:   1.7405753439047861E+204 DDENOM:   1.0899651793516880E+122
 CPARM:   9.6168985658260609E-042 SQTBF:  0.77459666924148340      DNUMER:   5.5698411004953156E+205 DDENOM:   8.7197214348135040E+122
 CPARM:   4.8084492829130304E-042 SQTBF:  0.77459666924148340      DNUMER:   1.7823491521585010E+207 DDENOM:   6.9757771478508032E+123
 CPARM:   2.4042246414565152E-042 SQTBF:  0.77459666924148340      DNUMER:   5.7035172869072031E+208 DDENOM:   5.5806217182806426E+124
 CPARM:   1.2021123207282576E-042 SQTBF:  0.77459666924148340      DNUMER:   1.8251255318103050E+210 DDENOM:   4.4644973746245141E+125
 CPARM:   6.0105616036412880E-043 SQTBF:  0.77459666924148340      DNUMER:   5.8404017017929760E+211 DDENOM:   3.5715978996996112E+126
 CPARM:   3.0052808018206440E-043 SQTBF:  0.77459666924148340      DNUMER:   1.8689285445737523E+213 DDENOM:   2.8572783197596890E+127
 CPARM:   1.5026404009103220E-043 SQTBF:  0.77459666924148340      DNUMER:   5.9805713426360074E+214 DDENOM:   2.2858226558077512E+128
 CPARM:   7.5132020045516100E-044 SQTBF:  0.77459666924148340      DNUMER:   1.9137828296435224E+216 DDENOM:   1.8286581246462010E+129
 CPARM:   3.7566010022758050E-044 SQTBF:  0.77459666924148340      DNUMER:   6.1241050548592716E+217 DDENOM:   1.4629264997169608E+130
 CPARM:   1.8783005011379025E-044 SQTBF:  0.77459666924148340      DNUMER:   1.9597136175549669E+219 DDENOM:   1.1703411997735686E+131
 CPARM:   9.3915025056895126E-045 SQTBF:  0.77459666924148340      DNUMER:   6.2710835761758941E+220 DDENOM:   9.3627295981885489E+131
 CPARM:   4.6957512528447563E-045 SQTBF:  0.77459666924148340      DNUMER:   2.0067467443762861E+222 DDENOM:   7.4901836785508391E+132
 CPARM:   2.3478756264223781E-045 SQTBF:  0.77459666924148340      DNUMER:   6.4215895820041156E+223 DDENOM:   5.9921469428406713E+133
 CPARM:   1.1739378132111891E-045 SQTBF:  0.77459666924148340      DNUMER:   2.0549086662413170E+225 DDENOM:   4.7937175542725370E+134
 CPARM:   5.8696890660559453E-046 SQTBF:  0.77459666924148340      DNUMER:   6.5757077319722144E+226 DDENOM:   3.8349740434180296E+135
 CPARM:   2.9348445330279727E-046 SQTBF:  0.77459666924148340      DNUMER:   2.1042264742311086E+228 DDENOM:   3.0679792347344237E+136
 CPARM:   1.4674222665139863E-046 SQTBF:  0.77459666924148340      DNUMER:   6.7335247175395475E+229 DDENOM:   2.4543833877875390E+137
 CPARM:   7.3371113325699317E-047 SQTBF:  0.77459666924148340      DNUMER:   2.1547279096126552E+231 DDENOM:   1.9635067102300312E+138
 CPARM:   3.6685556662849658E-047 SQTBF:  0.77459666924148340      DNUMER:   6.8951293107604966E+232 DDENOM:   1.5708053681840249E+139
 CPARM:   1.8342778331424829E-047 SQTBF:  0.77459666924148340      DNUMER:   2.2064413794433589E+234 DDENOM:   1.2566442945472199E+140
 CPARM:   9.1713891657124146E-048 SQTBF:  0.77459666924148340      DNUMER:   7.0606124142187486E+235 DDENOM:   1.0053154356377760E+141
 CPARM:   4.5856945828562073E-048 SQTBF:  0.77459666924148340      DNUMER:   2.2593959725499995E+237 DDENOM:   8.0425234851022077E+141
 CPARM:   2.2928472914281037E-048 SQTBF:  0.77459666924148340      DNUMER:   7.2300671121599985E+238 DDENOM:   6.4340187880817661E+142
 CPARM:   1.1464236457140518E-048 SQTBF:  0.77459666924148340      DNUMER:   2.3136214758911995E+240 DDENOM:   5.1472150304654129E+143
 CPARM:   5.7321182285702591E-049 SQTBF:  0.77459666924148340      DNUMER:   7.4035887228518385E+241 DDENOM:   4.1177720243723303E+144
 CPARM:   2.8660591142851296E-049 SQTBF:  0.77459666924148340      DNUMER:   2.3691483913125883E+243 DDENOM:   3.2942176194978643E+145
 CPARM:   1.4330295571425648E-049 SQTBF:  0.77459666924148340      DNUMER:   7.5812748522002826E+244 DDENOM:   2.6353740955982914E+146
 CPARM:   7.1651477857128239E-050 SQTBF:  0.77459666924148340      DNUMER:   2.4260079527040904E+246 DDENOM:   2.1082992764786331E+147
 CPARM:   3.5825738928564120E-050 SQTBF:  0.77459666924148340      DNUMER:   7.7632254486530894E+247 DDENOM:   1.6866394211829065E+148
 CPARM:   1.7912869464282060E-050 SQTBF:  0.77459666924148340      DNUMER:   2.4842321435689886E+249 DDENOM:   1.3493115369463252E+149
 CPARM:   8.9564347321410299E-051 SQTBF:  0.77459666924148340      DNUMER:   7.9495428594207635E+250 DDENOM:   1.0794492295570602E+150
 CPARM:   4.4782173660705149E-051 SQTBF:  0.77459666924148340      DNUMER:   2.5438537150146443E+252 DDENOM:   8.6355938364564813E+150
 CPARM:   2.2391086830352575E-051 SQTBF:  0.77459666924148340      DNUMER:   8.1403318880468619E+253 DDENOM:   6.9084750691651850E+151
 CPARM:   1.1195543415176287E-051 SQTBF:  0.77459666924148340      DNUMER:   2.6049062041749958E+255 DDENOM:   5.5267800553321480E+152
 CPARM:   5.5977717075881437E-052 SQTBF:  0.77459666924148340      DNUMER:   8.3356998533599866E+256 DDENOM:   4.4214240442657184E+153
 CPARM:   2.7988858537940718E-052 SQTBF:  0.77459666924148340      DNUMER:   2.6674239530751957E+258 DDENOM:   3.5371392354125747E+154
 CPARM:   1.3994429268970359E-052 SQTBF:  0.77459666924148340      DNUMER:   8.5357566498406262E+259 DDENOM:   2.8297113883300598E+155
 CPARM:   6.9972146344851796E-053 SQTBF:  0.77459666924148340      DNUMER:   2.7314421279490004E+261 DDENOM:   2.2637691106640478E+156
 CPARM:   3.4986073172425898E-053 SQTBF:  0.77459666924148340      DNUMER:   8.7406148094368013E+262 DDENOM:   1.8110152885312383E+157
 CPARM:   1.7493036586212949E-053 SQTBF:  0.77459666924148340      DNUMER:   2.7969967390197764E+264 DDENOM:   1.4488122308249906E+158
 CPARM:   8.7465182931064745E-054 SQTBF:  0.77459666924148340      DNUMER:   8.9503895648632845E+265 DDENOM:   1.1590497846599925E+159
 CPARM:   4.3732591465532373E-054 SQTBF:  0.77459666924148340      DNUMER:   2.8641246607562510E+267 DDENOM:   9.2723982772799399E+159
 CPARM:   2.1866295732766186E-054 SQTBF:  0.77459666924148340      DNUMER:   9.1651989144200033E+268 DDENOM:   7.4179186218239519E+160
 CPARM:   1.0933147866383093E-054 SQTBF:  0.77459666924148340      DNUMER:   2.9328636526144011E+270 DDENOM:   5.9343348974591616E+161
 CPARM:   5.4665739331915466E-055 SQTBF:  0.77459666924148340      DNUMER:   9.3851636883660834E+271 DDENOM:   4.7474679179673292E+162
 CPARM:   2.7332869665957733E-055 SQTBF:  0.77459666924148340      DNUMER:   3.0032523802771467E+273 DDENOM:   3.7979743343738634E+163
 CPARM:   1.3666434832978866E-055 SQTBF:  0.77459666924148340      DNUMER:   9.6104076168868694E+274 DDENOM:   3.0383794674990907E+164
 CPARM:   6.8332174164894332E-056 SQTBF:  0.77459666924148340      DNUMER:   3.0753304374037982E+276 DDENOM:   2.4307035739992726E+165
 CPARM:   3.4166087082447166E-056 SQTBF:  0.77459666924148340      DNUMER:   9.8410573996921543E+277 DDENOM:   1.9445628591994181E+166
 CPARM:   1.7083043541223583E-056 SQTBF:  0.77459666924148340      DNUMER:   3.1491383679014894E+279 DDENOM:   1.5556502873595344E+167
 CPARM:   8.5415217706117915E-057 SQTBF:  0.77459666924148340      DNUMER:   1.0077242777284766E+281 DDENOM:   1.2445202298876276E+168
 CPARM:   4.2707608853058958E-057 SQTBF:  0.77459666924148340      DNUMER:   3.2247176887311251E+282 DDENOM:   9.9561618391010205E+168
 CPARM:   2.1353804426529479E-057 SQTBF:  0.77459666924148340      DNUMER:   1.0319096603939600E+284 DDENOM:   7.9649294712808164E+169
 CPARM:   1.0676902213264739E-057 SQTBF:  0.77459666924148340      DNUMER:   3.3021109132606721E+285 DDENOM:   6.3719435770246531E+170
 CPARM:   5.3384511066323697E-058 SQTBF:  0.77459666924148340      DNUMER:   1.0566754922434151E+287 DDENOM:   5.0975548616197225E+171
 CPARM:   2.6692255533161848E-058 SQTBF:  0.77459666924148340      DNUMER:   3.3813615751789282E+288 DDENOM:   4.0780438892957780E+172
 CPARM:   1.3346127766580924E-058 SQTBF:  0.77459666924148340      DNUMER:   1.0820357040572570E+290 DDENOM:   3.2624351114366224E+173
 CPARM:   6.6730638832904621E-059 SQTBF:  0.77459666924148340      DNUMER:   3.4625142529832225E+291 DDENOM:   2.6099480891492979E+174
 CPARM:   3.3365319416452311E-059 SQTBF:  0.77459666924148340      DNUMER:   1.1080045609546312E+293 DDENOM:   2.0879584713194383E+175
 CPARM:   1.6682659708226155E-059 SQTBF:  0.77459666924148340      DNUMER:   3.5456145950548199E+294 DDENOM:   1.6703667770555507E+176
 CPARM:   8.3413298541130776E-060 SQTBF:  0.77459666924148340      DNUMER:   1.1345966704175424E+296 DDENOM:   1.3362934216444405E+177
 CPARM:   4.1706649270565388E-060 SQTBF:  0.77459666924148340      DNUMER:   3.6307093453361355E+297 DDENOM:   1.0690347373155524E+178
 CPARM:   2.0853324635282694E-060 SQTBF:  0.77459666924148340      DNUMER:   1.1618269905075634E+299 DDENOM:   8.5522778985244194E+178
 CPARM:   1.0426662317641347E-060 SQTBF:  0.77459666924148340      DNUMER:   3.7178463696242028E+300 DDENOM:   6.8418223188195355E+179
 CPARM:   5.2133311588206735E-061 SQTBF:  0.77459666924148340      DNUMER:   1.1897108382797449E+302 DDENOM:   5.4734578550556284E+180
 CPARM:   2.6066655794103368E-061 SQTBF:  0.77459666924148340      DNUMER:   3.8070746824951837E+303 DDENOM:   4.3787662840445027E+181
 CPARM:   1.3033327897051684E-061 SQTBF:  0.77459666924148340      DNUMER:   1.2182638983984588E+305 DDENOM:   3.5030130272356022E+182
 CPARM:   6.5166639485258419E-062 SQTBF:  0.77459666924148340      DNUMER:   3.8984444748750681E+306 DDENOM:   2.8024104217884817E+183
 CPARM:   3.2583319742629210E-062 SQTBF:  0.77459666924148340      DNUMER:   1.2475022319600218E+308 DDENOM:   2.2419283374307854E+184
 CPARM:   1.6291659871314605E-062 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.7935426699446283E+185
 CPARM:   8.1458299356573024E-063 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.4348341359557027E+186
 CPARM:   4.0729149678286512E-063 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.1478673087645621E+187
 CPARM:   2.0364574839143256E-063 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   9.1829384701164970E+187
 CPARM:   1.0182287419571628E-063 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.3463507760931976E+188
 CPARM:   5.0911437097858140E-064 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.8770806208745581E+189
 CPARM:   2.5455718548929070E-064 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.7016644966996464E+190
 CPARM:   1.2727859274464535E-064 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.7613315973597172E+191
 CPARM:   6.3639296372322675E-065 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.0090652778877737E+192
 CPARM:   3.1819648186161337E-065 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.4072522223102190E+193
 CPARM:   1.5909824093080669E-065 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.9258017778481752E+194
 CPARM:   7.9549120465403344E-066 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.5406414222785401E+195
 CPARM:   3.9774560232701672E-066 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.2325131378228321E+196
 CPARM:   1.9887280116350836E-066 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   9.8601051025826569E+196
 CPARM:   9.9436400581754179E-067 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.8880840820661256E+197
 CPARM:   4.9718200290877090E-067 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.3104672656529004E+198
 CPARM:   2.4859100145438545E-067 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.0483738125223204E+199
 CPARM:   1.2429550072719272E-067 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.0386990500178563E+200
 CPARM:   6.2147750363596362E-068 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.2309592400142850E+201
 CPARM:   3.1073875181798181E-068 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.5847673920114280E+202
 CPARM:   1.5536937590899091E-068 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.0678139136091424E+203
 CPARM:   7.7684687954495453E-069 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.6542511308873139E+204
 CPARM:   3.8842343977247726E-069 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.3234009047098511E+205
 CPARM:   1.9421171988623863E-069 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.0587207237678809E+206
 CPARM:   9.7105859943119316E-070 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   8.4697657901430473E+206
 CPARM:   4.8552929971559658E-070 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.7758126321144379E+207
 CPARM:   2.4276464985779829E-070 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.4206501056915503E+208
 CPARM:   1.2138232492889914E-070 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.3365200845532402E+209
 CPARM:   6.0691162464449572E-071 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.4692160676425922E+210
 CPARM:   3.0345581232224786E-071 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.7753728541140738E+211
 CPARM:   1.5172790616112393E-071 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.2202982832912590E+212
 CPARM:   7.5863953080561966E-072 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.7762386266330072E+213
 CPARM:   3.7931976540280983E-072 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.4209909013064058E+214
 CPARM:   1.8965988270140491E-072 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.1367927210451246E+215
 CPARM:   9.4829941350702457E-073 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   9.0943417683609969E+215
 CPARM:   4.7414970675351228E-073 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.2754734146887975E+216
 CPARM:   2.3707485337675614E-073 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.8203787317510380E+217
 CPARM:   1.1853742668837807E-073 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.6563029854008304E+218
 CPARM:   5.9268713344189036E-074 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.7250423883206643E+219
 CPARM:   2.9634356672094518E-074 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.9800339106565315E+220
 CPARM:   1.4817178336047259E-074 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.3840271285252252E+221
 CPARM:   7.4085891680236294E-075 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.9072217028201801E+222
 CPARM:   3.7042945840118147E-075 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.5257773622561441E+223
 CPARM:   1.8521472920059074E-075 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.2206218898049153E+224
 CPARM:   9.2607364600295368E-076 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   9.7649751184393223E+224
 CPARM:   4.6303682300147684E-076 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.8119800947514578E+225
 CPARM:   2.3151841150073842E-076 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.2495840758011663E+226
 CPARM:   1.1575920575036921E-076 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.9996672606409330E+227
 CPARM:   5.7879602875184605E-077 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.9997338085127464E+228
 CPARM:   2.8939801437592303E-077 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.1997870468101971E+229
 CPARM:   1.4469900718796151E-077 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.5598296374481577E+230
 CPARM:   7.2349503593980756E-078 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.0478637099585262E+231
 CPARM:   3.6174751796990378E-078 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.6382909679668209E+232
 CPARM:   1.8087375898495189E-078 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.3106327743734567E+233
 CPARM:   9.0436879492475945E-079 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.0485062194987654E+234
 CPARM:   4.5218439746237973E-079 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   8.3880497559901231E+234
 CPARM:   2.2609219873118986E-079 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.7104398047920985E+235
 CPARM:   1.1304609936559493E-079 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.3683518438336788E+236
 CPARM:   5.6523049682797466E-080 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.2946814750669431E+237
 CPARM:   2.8261524841398733E-080 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.4357451800535544E+238
 CPARM:   1.4130762420699366E-080 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.7485961440428436E+239
 CPARM:   7.0653812103496832E-081 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.1988769152342748E+240
 CPARM:   3.5326906051748416E-081 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.7591015321874199E+241
 CPARM:   1.7663453025874208E-081 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.4072812257499359E+242
 CPARM:   8.8317265129371040E-082 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.1258249805999487E+243
 CPARM:   4.4158632564685520E-082 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   9.0065998447995898E+243
 CPARM:   2.2079316282342760E-082 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.2052798758396718E+244
 CPARM:   1.1039658141171380E-082 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.7642239006717374E+245
 CPARM:   5.5198290705856900E-083 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.6113791205373900E+246
 CPARM:   2.7599145352928450E-083 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.6891032964299120E+247
 CPARM:   1.3799572676464225E-083 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.9512826371439296E+248
 CPARM:   6.8997863382321125E-084 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.3610261097151437E+249
 CPARM:   3.4498931691160563E-084 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.8888208877721149E+250
 CPARM:   1.7249465845580281E-084 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.5110567102176919E+251
 CPARM:   8.6247329227901407E-085 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.2088453681741536E+252
 CPARM:   4.3123664613950703E-085 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   9.6707629453932284E+252
 CPARM:   2.1561832306975352E-085 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.7366103563145827E+253
 CPARM:   1.0780916153487676E-085 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.1892882850516662E+254
 CPARM:   5.3904580767438379E-086 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.9514306280413330E+255
 CPARM:   2.6952290383719190E-086 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.9611445024330664E+256
 CPARM:   1.3476145191859595E-086 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.1689156019464531E+257
 CPARM:   6.7380725959297974E-087 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.5351324815571625E+258
 CPARM:   3.3690362979648987E-087 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.0281059852457300E+259
 CPARM:   1.6845181489824493E-087 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.6224847881965840E+260
 CPARM:   8.4225907449122467E-088 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.2979878305572672E+261
 CPARM:   4.2112953724561234E-088 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.0383902644458137E+262
 CPARM:   2.1056476862280617E-088 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   8.3071221155665100E+262
 CPARM:   1.0528238431140308E-088 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.6456976924532080E+263
 CPARM:   5.2641192155701542E-089 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.3165581539625664E+264
 CPARM:   2.6320596077850771E-089 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.2532465231700531E+265
 CPARM:   1.3160298038925386E-089 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.4025972185360425E+266
 CPARM:   6.5801490194626928E-090 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.7220777748288340E+267
 CPARM:   3.2900745097313464E-090 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.1776622198630672E+268
 CPARM:   1.6450372548656732E-090 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.7421297758904538E+269
 CPARM:   8.2251862743283660E-091 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.3937038207123630E+270
 CPARM:   4.1125931371641830E-091 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.1149630565698904E+271
 CPARM:   2.0562965685820915E-091 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   8.9197044525591232E+271
 CPARM:   1.0281482842910457E-091 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.1357635620472986E+272
 CPARM:   5.1407414214552287E-092 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.7086108496378389E+273
 CPARM:   2.5703707107276144E-092 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.5668886797102711E+274
 CPARM:   1.2851853553638072E-092 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.6535109437682169E+275
 CPARM:   6.4259267768190359E-093 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.9228087550145735E+276
 CPARM:   3.2129633884095180E-093 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.3382470040116588E+277
 CPARM:   1.6064816942047590E-093 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.8705976032093270E+278
 CPARM:   8.0324084710237949E-094 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.4964780825674616E+279
 CPARM:   4.0162042355118974E-094 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.1971824660539693E+280
 CPARM:   2.0081021177559487E-094 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   9.5774597284317544E+280
 CPARM:   1.0040510588779744E-094 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.6619677827454036E+281
 CPARM:   5.0202552943898718E-095 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.1295742261963228E+282
 CPARM:   2.5101276471949359E-095 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.9036593809570583E+283
 CPARM:   1.2550638235974680E-095 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.9229275047656466E+284
 CPARM:   6.2753191179873398E-096 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.1383420038125173E+285
 CPARM:   3.1376595589936699E-096 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.5106736030500138E+286
 CPARM:   1.5688297794968349E-096 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.0085388824400111E+287
 CPARM:   7.8441488974841747E-097 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.6068311059520089E+288
 CPARM:   3.9220744487420873E-097 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.2854648847616071E+289
 CPARM:   1.9610372243710437E-097 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.0283719078092857E+290
 CPARM:   9.8051861218552184E-098 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   8.2269752624742853E+290
 CPARM:   4.9025930609276092E-098 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   6.5815802099794283E+291
 CPARM:   2.4512965304638046E-098 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.2652641679835426E+292
 CPARM:   1.2256482652319023E-098 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.2122113343868341E+293
 CPARM:   6.1282413261595115E-099 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.3697690675094673E+294
 CPARM:   3.0641206630797557E-099 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.6958152540075738E+295
 CPARM:   1.5320603315398779E-099 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.1566522032060591E+296
 CPARM:   7.6603016576993893E-100 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.7253217625648472E+297
 CPARM:   3.8301508288496947E-100 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.3802574100518778E+298
 CPARM:   1.9150754144248473E-100 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.1042059280415022E+299
 CPARM:   9.5753770721242367E-101 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   8.8336474243320179E+299
 CPARM:   4.7876885360621183E-101 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   7.0669179394656143E+300
 CPARM:   2.3938442680310592E-101 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   5.6535343515724914E+301
 CPARM:   1.1969221340155296E-101 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   4.5228274812579932E+302
 CPARM:   5.9846106700776479E-102 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   3.6182619850063945E+303
 CPARM:   2.9923053350388240E-102 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.8946095880051156E+304
 CPARM:   1.4961526675194120E-102 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   2.3156876704040925E+305
 CPARM:   7.4807633375970599E-103 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.8525501363232740E+306
 CPARM:   3.7403816687985300E-103 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.4820401090586192E+307
 CPARM:   1.8701908343992650E-103 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:   1.1856320872468954E+308
 CPARM:   9.3509541719963249E-104 SQTBF:  0.77459666924148340      DNUMER:                  Infinity DDENOM:                  Infinity

Program received signal SIGILL: Illegal instruction.

Backtrace for this error:

Program received signal SIGBUS: Access to an undefined portion of a memory object.

Backtrace for this error:

Here, we see the NaN occurs because we are trying to divide Infinity by Infinity. Running through a debugger, we see this happens when trying to find a lower limit for CPARM for the bracketing algorithm:

* thread #1, queue = 'com.apple.main-thread', stop reason = EXC_BAD_INSTRUCTION (code=1, subcode=0x1e601840)
    frame #0: 0x00000001000050f4 rnucleus`estrms_ at estrms.f90:48:46
   45  	         120.0D00*ABC**5*SKFUN(5,CBAM)
   46  	      DDENOM = 1.0D00 + PABC**2 - 6.0D00*ABC**3*SKFUN(3,CBAM)
   47  	      write(*,*) "CPARM:",CPARM,"SQTBF:",SQTBF,"DNUMER:",DNUMER,"DDENOM:",DDENOM
-> 48  	      ESTRMS = CPARM*SQTBF*SQRT(DNUMER/DDENOM)
   49  	!
   50  	      RETURN
   51  	      END FUNCTION ESTRMS
Target 0: (rnucleus) stopped.
warning: This version of LLDB has no plugin for the language "fortran90". Inspection of frame variables will be limited.
(lldb) bt
* thread #1, queue = 'com.apple.main-thread', stop reason = EXC_BAD_INSTRUCTION (code=1, subcode=0x1e601840)
  * frame #0: 0x00000001000050f4 rnucleus`estrms_ at estrms.f90:48:46
    frame #1: 0x00000001000051c8 rnucleus`getcpr_ at getcpr.f90:50:42
    frame #2: 0x0000000100005e04 rnucleus`MAIN__ at geniso.f90:67:10
    frame #3: 0x0000000100006618 rnucleus`main at geniso.f90:13:10
    frame #4: 0x000000018abc20e0 dyld`start + 2360

✅ Xe finite nucleus

rnucleus <<EOF
54               ! Atomic number
131              ! Mass number
n                ! Don't revise anything
131.170428596076 ! Mass of nucleus
0                ! Nuclear spin (I) (in units of h / 2 pi)
0                ! Nuclear dipole moment (in nuclear magnetons)
0                ! Nuclear quadrupole moment (in barns)
n                ! Don't revise anything
EOF
cat isodata

Output:

 Enter the atomic number:
 Enter the mass number (0 if the nucleus is to be modelled as a point source:
 The default root mean squared radius is    4.7807998657226562      fm;  (Angeli)
   the default nuclear skin thickness is    2.2999999999999998      fm;
 Revise these values?
 CPARM:   2.3903999328613281      SQTBF:  0.77459666924148340      DNUMER:   3.1001987503262654      DDENOM:   1.4738104922203277
 CPARM:   9.5615997314453125      SQTBF:  0.77459666924148340      DNUMER:   1.1006149549187731      DDENOM:   1.0295723209700669
 CPARM:   5.9759998321533203      SQTBF:  0.77459666924148340      DNUMER:   1.2657234387500615      DDENOM:   1.0757051859788953
 CPARM:   4.1831998825073242      SQTBF:  0.77459666924148340      DNUMER:   1.5706996655253853      DDENOM:   1.1545042606209786
 CPARM:   5.0795998573303223      SQTBF:  0.77459666924148340      DNUMER:   1.3748924850426643      DDENOM:   1.1047826031094967
 CPARM:   5.5277998447418213      SQTBF:  0.77459666924148340      DNUMER:   1.3131979032671883      DDENOM:   1.0884794793050161
 CPARM:   5.7518998384475708      SQTBF:  0.77459666924148340      DNUMER:   1.2879792662424656      DDENOM:   1.0817192374492073
 CPARM:   5.6398498415946960      SQTBF:  0.77459666924148340      DNUMER:   1.3001862243622659      DDENOM:   1.0849986365390318
 CPARM:   5.5838248431682587      SQTBF:  0.77459666924148340      DNUMER:   1.3065870868286245      DDENOM:   1.0867128643059558
 CPARM:   5.6118373423814774      SQTBF:  0.77459666924148340      DNUMER:   1.3033609784070448      DDENOM:   1.0858493326169478
 CPARM:   5.6258435919880867      SQTBF:  0.77459666924148340      DNUMER:   1.3017672512855101      DDENOM:   1.0854223960961389
 CPARM:   5.6328467167913914      SQTBF:  0.77459666924148340      DNUMER:   1.3009751588461611      DDENOM:   1.0852101211716068
 CPARM:   5.6363482791930437      SQTBF:  0.77459666924148340      DNUMER:   1.3005802979218253      DDENOM:   1.0851042803142934
 CPARM:   5.6380990603938699      SQTBF:  0.77459666924148340      DNUMER:   1.3003831628538103      DDENOM:   1.0850514338220065
 CPARM:   5.6372236697934568      SQTBF:  0.77459666924148340      DNUMER:   1.3004817057992313      DDENOM:   1.0850778509131647
 CPARM:   5.6376613650936633      SQTBF:  0.77459666924148340      DNUMER:   1.3004324281814412      DDENOM:   1.0850646408293170
 CPARM:   5.6378802127437666      SQTBF:  0.77459666924148340      DNUMER:   1.3004077939816143      DDENOM:   1.0850580369411544
 CPARM:   5.6377707889187150      SQTBF:  0.77459666924148340      DNUMER:   1.3004201106974924      DDENOM:   1.0850613387891015
 CPARM:   5.6378255008312408      SQTBF:  0.77459666924148340      DNUMER:   1.3004139522435485      DDENOM:   1.0850596878410954
 CPARM:   5.6377981448749779      SQTBF:  0.77459666924148340      DNUMER:   1.3004170314465189      DDENOM:   1.0850605133090900
 CPARM:   5.6378118228531093      SQTBF:  0.77459666924148340      DNUMER:   1.3004154918390334      DDENOM:   1.0850601005735907
 CPARM:   5.6378186618421751      SQTBF:  0.77459666924148340      DNUMER:   1.3004147220397910      DDENOM:   1.0850598942069674
 CPARM:   5.6378152423476422      SQTBF:  0.77459666924148340      DNUMER:   1.3004151069390371      DDENOM:   1.0850599973901853
 CPARM:   5.6378135326003758      SQTBF:  0.77459666924148340      DNUMER:   1.3004152993889417      DDENOM:   1.0850600489818645
 CPARM:   5.6378143874740090      SQTBF:  0.77459666924148340      DNUMER:   1.3004152031639657      DDENOM:   1.0850600231860190
 CPARM:   5.6378148149108256      SQTBF:  0.77459666924148340      DNUMER:   1.3004151550514957      DDENOM:   1.0850600102881005
 CPARM:   5.6378146011924173      SQTBF:  0.77459666924148340      DNUMER:   1.3004151791077294      DDENOM:   1.0850600167370594
 CPARM:   5.6378147080516214      SQTBF:  0.77459666924148340      DNUMER:   1.3004151670796122      DDENOM:   1.0850600135125799
 CPARM:   5.6378147614812235      SQTBF:  0.77459666924148340      DNUMER:   1.3004151610655537      DDENOM:   1.0850600119003402
 CPARM:   5.6378147881960246      SQTBF:  0.77459666924148340      DNUMER:   1.3004151580585246      DDENOM:   1.0850600110942203
 CPARM:   5.6378148015534251      SQTBF:  0.77459666924148340      DNUMER:   1.3004151565550102      DDENOM:   1.0850600106911605
 CPARM:   5.6378148082321253      SQTBF:  0.77459666924148340      DNUMER:   1.3004151558032528      DDENOM:   1.0850600104896306
 CPARM:   5.6378148115714755      SQTBF:  0.77459666924148340      DNUMER:   1.3004151554273744      DDENOM:   1.0850600103888657
 CPARM:   5.6378148132411505      SQTBF:  0.77459666924148340      DNUMER:   1.3004151552394347      DDENOM:   1.0850600103384831
 CPARM:   5.6378148124063134      SQTBF:  0.77459666924148340      DNUMER:   1.3004151553334045      DDENOM:   1.0850600103636743
 CPARM:   5.6378148119888944      SQTBF:  0.77459666924148340      DNUMER:   1.3004151553803895      DDENOM:   1.0850600103762698
 CPARM:   5.6378148117801850      SQTBF:  0.77459666924148340      DNUMER:   1.3004151554038816      DDENOM:   1.0850600103825678
 CPARM:   5.6378148116758302      SQTBF:  0.77459666924148340      DNUMER:   1.3004151554156280      DDENOM:   1.0850600103857166
 CPARM:   5.6378148117280080      SQTBF:  0.77459666924148340      DNUMER:   1.3004151554097549      DDENOM:   1.0850600103841421
 CPARM:   5.6378148117019187      SQTBF:  0.77459666924148340      DNUMER:   1.3004151554126915      DDENOM:   1.0850600103849295
 CPARM:   5.6378148116888749      SQTBF:  0.77459666924148340      DNUMER:   1.3004151554141599      DDENOM:   1.0850600103853232
 Enter the mass of the neutral atom (in amu) (0 if the nucleus is to be static):
 Enter the nuclear spin quantum number (I) (in units of h / 2 pi):
 Enter the nuclear dipole moment (in nuclear magnetons):
 Enter the nuclear quadrupole moment (in barns):
Atomic number:
   54.000000000000000
Mass number (integer) :
   131.00000000000000
Fermi distribution parameter a:
  0.52338755531043146
Fermi distribution parameter c:
   5.6378148116888749
Mass of nucleus (in amu):
   131.14080528131399
Nuclear spin (I) (in units of h / 2 pi):
   0.0000000000000000
Nuclear dipole moment (in nuclear magnetons):
   0.0000000000000000
Nuclear quadrupole moment (in barns):
   0.0000000000000000
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