Sample input and output. Note: lines of input files may be as long as 80 characters, and lines of output files may be up to 132 characters long. In the output files, some lines may have been truncated in length or compressed by deleting long strings of blanks, and some sections may have been deleted for brevity. FORTRAN page- restores (resulting from a one in column 1) have been indicated by a line of hyphens, and inserted explanatory notes are enclosed in boxes of asterisks. RCN INPUT FILE, in36 Input file, in36, for the RCN calculation of Hartree-Fock wavefunctions, total spherical-average (configuration-center-of-gravity) binding energies, and level-structure Coulomb and spin-orbit parameters for the three configurations 3s2 3p2, 3p4, and 3s2 3p 3d of silicon-like K VI (five-fold ionized potassium atoms); wavefunctions are non-relativistic (IREL=0), but relativistic perturbation energy corrections are included, as are approximate correlation perturbation energies: 2 -9 2 10 0.2 5.e-08 1.e-11-2 090 1.0 0.65 10.0 0.0 -6 19 6K VI 3p2 3s2 3p2 19 6K VI 3p4 3p4 19 6K VI 3p 3d 3s2 3p 3d -1 MONITOR-SCREEN OUTPUT (resulting from a -6 in columns 74-75 of the RCN control card) it time delta idel kut itp 1s 2s 2p 3s 3p 2. 2. 6. 2. 2. 1 1.57 4.744663 141 0 1 0.40 0.00 0.00 0.00 0.00 2 2.70 2.327262 144 0 1 0.40 0.00 0.00 0.00 0.00 3 3.85 0.790523 146 0 1 0.50 0.00 0.00 0.00 0.00 4 4.95 0.188284 147 0 2 0.62 0.62 0.62 0.62 0.62 5 6.80 -0.031513 117 -1 2 0.62 0.62 0.62 0.62 0.62 6 8.12 0.008342 252 -1 3 0.62 0.94 0.94 0.94 0.94 7 9.37 0.002091 127 -1 4 0.42 0.94 0.94 0.94 0.94 8 10.58 -0.000486 128 -1 5 0.63 0.94 0.94 0.94 0.94 9 11.75 0.000110 64 -1 6 0.94 1.00 0.63 1.00 1.00 10 12.93 -0.000012 168 -1 7 0.94 1.00 0.63 0.67 0.67 11 14.05 -0.000003 202 -1 8 0.94 1.00 0.94 1.00 0.67 12 15.12 0.000000 164 -1 9 0.94 1.00 0.94 1.00 0.67 13 16.17 0.000000 196 -1 10 0.94 1.00 1.00 1.00 1.00 14 17.20 0.000000 199 -1 11 0.94 1.00 1.00 1.00 1.00 Eav & pars 3 -1187.7217 0 84.5526 1 1.7868 2 finished K VI 3p2 at t(run)= 26.57, t(job)= 26.57 seconds it time delta idel kut itp 1s 2s 2p 3p 2. 2. 6. 4. 1 0.93 -0.187125 172 0 1 0.40 0.00 0.00 0.00 2 1.57 -0.088873 173 0 1 0.40 0.00 0.00 0.00 3 3.07 0.012388 112 -1 2 0.50 0.50 0.50 0.50 4 4.07 0.030905 172 -1 3 0.75 0.75 0.75 0.75 5 5.10 0.003080 248 -1 4 0.80 0.80 0.80 0.80 6 6.05 0.000440 251 -1 5 0.80 0.80 0.80 0.80 7 6.97 0.000077 251 -1 6 0.80 0.80 0.80 0.80 8 7.87 0.000014 252 -1 7 0.80 0.80 0.80 0.80 9 8.70 0.000003 252 -1 8 0.80 0.80 0.80 0.80 10 9.53 0.000000 253 -1 9 0.80 0.80 0.80 0.80 11 10.37 0.000000 253 -1 10 0.80 0.80 0.80 0.80 12 11.20 0.000000 253 -1 11 0.80 0.80 0.80 0.80 Eav & pars 3 -1184.5862 0 84.1596 1 1.7842 2 finished K VI 3p4 at t(run)= 14.50, t(job)= 41.07 seconds it time delta idel kut itp 1s 2s 2p 3s 3p 3d 2. 2. 6. 2. 1. 1. 1 1.52 -0.089080 261 0 1 0.40 0.00 0.00 0.00 0.00 0.00 2 2.42 -0.050812 262 0 1 0.40 0.00 0.00 0.00 0.00 0.00 3 4.78 0.045897 170 -1 2 0.50 0.50 0.50 0.50 0.50 0.50 4 6.45 0.032785 171 -1 3 0.75 0.75 0.75 0.75 0.75 0.75 5 8.12 0.004219 254 -1 4 0.75 1.00 0.75 1.00 1.00 1.00 6 9.65 -0.000521 116 -1 5 1.00 1.00 1.00 1.00 1.00 1.00 7 11.13 0.000177 127 -1 6 1.00 1.00 1.00 1.00 1.00 1.00 8 12.63 -0.000039 129 -1 7 1.00 0.67 0.67 0.67 0.67 0.67 9 14.12 -0.000005 129 -1 8 0.67 0.67 0.67 0.67 0.67 0.67 10 15.47 -0.000001 128 -1 9 1.00 0.67 0.67 0.67 0.67 0.67 11 16.83 0.000000 122 -1 10 1.00 1.00 0.67 0.67 0.67 0.67 12 18.18 0.000000 197 -1 11 1.00 1.00 0.44 0.67 0.67 0.44 Eav & pars 6 -1185.6150 0 1.8036 2 0.0893 2 79.7522 3 98.1593 4 61.2455 4 finished K VI 3p 3d at t(run)= 29.77, t(job)= 70.83 seconds STOP (normal exit) *********************************************************************** * Note: Times in seconds are for a Macintosh Centris 650 (Quadra 650).* * Times on faster computers may be 1 or 2 orders of magnitude * * smaller. Values of Eav are in rydbergs (units of 13.605 eV), * * values of Coulomb and spin-orbit radial integrals are in * * kilo-kaysers (units of 1000 cm-1). If your final results are * * essentially as above, it may be assumed that HF potentials * * are correctly calculated, the self-consistent-field iteration * * (cycle number it, HX for kut=0 and HF for kut=-1) is correct, * * all HF wavefunctions are correct, and subroutines SLI1 and * * ZETA1 run correctly. * *********************************************************************** RCN OUTPUT FILE, out36 1 -------------------------------------------------------------------- K VI 3p2 nconf= 1 z= 19 ncores= 4 nvales= 1 ion= 5 r(i)/x(i)=0.33178715 ca1=0.700 tolstb=1.000 tolk-2=0.20000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf=0.650 corrf=0.000 ca0= 0.500 0rcn mod 36 ihf1= 2 mesh=1801 idb= 321 rdb= 8.461 emx= 10.00 r(mesh)= 322.729 irel= 0 ib=1800 0hf energy = e(av) 0 t(run)= 18.07, t(job)= 18.07 seconds nl wnl ee az (r-3) (r-2) (r-1) (r+1) (r+2) (r+3) (r+4) (r+6) 1s 2. -273.66416 161.655 0.000E+00 6.935E+02 1.855E+01 8.144E-02 8.906E-03 1.226E-03 2.040E-04 8.988E-06 2s 2. -35.27864 46.638 0.000E+00 5.976E+01 3.815E+00 3.846E-01 1.747E-01 9.086E-02 5.354E-02 2.609E-02 2p 6. -29.33399 214.634 1.528E+02 1.903E+01 3.708E+00 3.480E-01 1.494E-01 7.665E-02 4.589E-02 2.439E-02 3s 2. -8.49637 17.248 0.000E+00 8.548E+00 1.198E+00 1.151E+00 1.508E+00 2.182E+00 3.462E+00 1.129E+01 3p 2. -7.18210 79.623 1.912E+01 2.709E+00 1.116E+00 1.204E+00 1.669E+00 2.575E+00 4.384E+00 1.670E+01 14. 1.643E+03 7.161E+01 7.732E+00 7.616E+00 1.016E+01 1.608E+01 5.618E+01 1. 1.174E+02 5.115E+00 5.523E-01 5.440E-01 7.255E-01 1.148E+00 4.013E+00 --------------------zeta--------------------- nl wnl ----blume-watson---- -----(r*vi)----- i (ryd) eps s evel edar evel+edar erel (ryd) (cm-1) (ryd) (cm-1) 1s 2. 0.00000 0.000 0.00000 0.000 -360.74693 -270.35872 -8.18028 6.55561 -1.625 -271.98338 2s 2. 0.00000 0.000 0.00000 0.000 -87.11000 -34.25990 -0.85534 0.54381 -0.312 -34.57142 2p 6. 0.12976 14239.788 0.14033 15399.700 -85.65011 -29.30361 -0.11300 -0.00426 -0.113 -29.41661 3s 2. 0.00000 0.000 0.00000 0.000 -33.28508 -8.56889 -0.12165 0.07444 -0.047 -8.61610 3p 2. 0.01628 1786.827 0.01744 1913.953 -31.37314 -7.21922 -0.01754 -0.00051 -0.018 -7.23676 0 without correlation with correlation ----------------------- ----------------------- nl wnl eps fg eps fgr corr eps fg eps fgr n*r n*rc ect ec----------------- 1s 2. -273.66461 -275.28927-0.08215 -273.74675 -275.37141 0.3616 0.3616 -0.08164 0.00000-0.0816 2s 2. -35.27862 -35.59014-0.07995 -35.35857 -35.67009 1.0057 1.0046 -0.21203 -0.05329-0.0771 2p 6. -29.33400 -29.44700-0.08025 -29.41425 -29.52725 1.1057 1.1042 -0.68866 -0.07861-0.0791-0.0794-0.0797-0.0800 3s 2. -8.49642 -8.54363-0.07250 -8.56892 -8.61613 2.0527 2.0441 -0.81035 -0.05252-0.0692 3p 2. -7.18217 -7.19971-0.07171 -7.25388 -7.27142 2.2361 2.2251 -0.95248 -0.07042-0.0717 0 ecorrt= -1.09409 (old) ect= -0.95248 (new) etotrl= -4.67988 + 0.00000 + 0.00000 etot= -1182.08929 -1186.76917 -1183.18338 -1187.86326 -1183.04177 -1187.72165 -1187.72165 K VI 3p2 3 -1187.7217 0 84.5526 1 1.7868 2 0 t(run)= 26.57, t(job)= 26.57 seconds 1 -------------------------------------------------------------------- K VI 3p4 nconf= 2 z= 19 ncores= 3 nvales= 1 ion= 5 r(i)/x(i)=0.33178715 ca1=0.700 tolstb=1.000 tolk-2=0.20000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf=0.650 corrf=0.000 ca0= 0.500 0rcn mod 36 ihf1= 2 mesh=1801 idb= 321 rdb= 8.461 emx= 10.00 r(mesh)= 322.729 irel= 0 ib=1800 0hf energy = e(av) 0 t(run)= 11.85, t(job)= 38.42 seconds nl wnl ee az (r-3) (r-2) (r-1) (r+1) (r+2) (r+3) (r+4) (r+6) 1s 2. -273.75216 161.636 0.000E+00 6.933E+02 1.855E+01 8.146E-02 8.911E-03 1.227E-03 2.043E-04 9.010E-06 2s 2. -35.32009 46.466 0.000E+00 5.936E+01 3.801E+00 3.860E-01 1.761E-01 9.207E-02 5.459E-02 2.705E-02 2p 6. -29.47798 214.936 1.531E+02 1.905E+01 3.711E+00 3.476E-01 1.490E-01 7.622E-02 4.547E-02 2.392E-02 3p 4. -7.03284 79.614 1.909E+01 2.702E+00 1.114E+00 1.208E+00 1.681E+00 2.608E+00 4.470E+00 1.730E+01 14. 1.630E+03 7.142E+01 7.853E+00 7.988E+00 1.108E+01 1.826E+01 6.940E+01 1. 1.165E+02 5.102E+00 5.610E-01 5.705E-01 7.911E-01 1.304E+00 4.957E+00 --------------------zeta--------------------- nl wnl ----blume-watson---- -----(r*vi)----- i (ryd) eps s evel edar evel+edar erel (ryd) (cm-1) (ryd) (cm-1) 1s 2. 0.00000 0.000 0.00000 0.000 -360.74331 -270.46903 -8.17814 6.55394 -1.624 -272.09323 2s 2. 0.00000 0.000 0.00000 0.000 -87.01096 -34.38622 -0.84871 0.53981 -0.309 -34.69512 2p 6. 0.13000 14266.360 0.14068 15438.051 -85.68140 -29.43004 -0.11329 -0.00427 -0.113 -29.54333 3p 4. 0.01626 1784.211 0.01743 1912.443 -31.32525 -7.28327 -0.01753 -0.00051 -0.018 -7.30080 0 without correlation with correlation ----------------------- ----------------------- nl wnl eps fg eps fgr corr eps fg eps fgr n*r n*rc ect ec----------------- 1s 2. -273.75259 -275.37679-0.08215 -273.83474 -275.45894 0.3616 0.3615 -0.08164 0.00000-0.0816 2s 2. -35.32009 -35.62900-0.07993 -35.40003 -35.70893 1.0052 1.0041 -0.21183 -0.05312-0.0771 2p 6. -29.47798 -29.59127-0.08025 -29.55822 -29.67152 1.1030 1.1015 -0.68852 -0.07863-0.0791-0.0794-0.0797-0.0800 3p 4. -7.03289 -7.05043-0.07179 -7.10468 -7.12221 2.2597 2.2482 -0.94876 -0.04949-0.0684-0.0706-0.0718 0 ecorrt= -1.09278 (old) ect= -0.94876 (new) etotrl= -4.61610 + 0.00000 + 0.00000 etot= -1179.02137 -1183.63746 -1180.11414 -1184.73024 -1179.97013 -1184.58622 -1184.58622 K VI 3p4 3 -1184.5862 0 84.1596 1 1.7842 2 0 t(run)= 14.50, t(job)= 41.07 seconds 1 -------------------------------------------------------------------- K VI 3p 3d nconf= 3 z= 19 ncores= 5 nvales= 1 ion= 5 r(i)/x(i)=0.33178715 ca1=0.700 tolstb=1.000 tolk-2=0.20000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf=0.650 corrf=0.000 ca0= 0.500 0rcn mod 36 ihf1= 2 mesh=1801 idb= 321 rdb= 8.461 emx= 10.00 r(mesh)= 322.729 irel= 0 ib=1800 0hf energy = e(av) 0 t(run)= 19.25, t(job)= 60.32 seconds nl wnl ee az (r-3) (r-2) (r-1) (r+1) (r+2) (r+3) (r+4) (r+6) 1s 2. -273.92765 161.672 0.000E+00 6.936E+02 1.855E+01 8.143E-02 8.902E-03 1.225E-03 2.038E-04 8.972E-06 2s 2. -35.37421 46.683 0.000E+00 5.987E+01 3.819E+00 3.842E-01 1.744E-01 9.060E-02 5.332E-02 2.590E-02 2p 6. -29.43887 214.869 1.531E+02 1.905E+01 3.710E+00 3.479E-01 1.494E-01 7.665E-02 4.592E-02 2.448E-02 3s 2. -8.44097 17.244 0.000E+00 8.544E+00 1.198E+00 1.151E+00 1.507E+00 2.182E+00 3.462E+00 1.130E+01 3p 1. -7.25151 80.040 1.930E+01 2.728E+00 1.120E+00 1.201E+00 1.659E+00 2.553E+00 4.333E+00 1.640E+01 3d 1. -5.08560 42.135 1.825E+00 1.131E+00 9.448E-01 1.286E+00 1.947E+00 3.397E+00 6.705E+00 3.592E+01 14. 1.642E+03 7.146E+01 7.808E+00 7.884E+00 1.096E+01 1.835E+01 7.512E+01 1. 1.173E+02 5.105E+00 5.577E-01 5.632E-01 7.826E-01 1.310E+00 5.366E+00 --------------------zeta--------------------- nl wnl ----blume-watson---- -----(r*vi)----- i (ryd) eps s evel edar evel+edar erel (ryd) (cm-1) (ryd) (cm-1) 1s 2. 0.00000 0.000 0.00000 0.000 -360.74953 -270.62440 -8.18217 6.55709 -1.625 -272.24947 2s 2. 0.00000 0.000 0.00000 0.000 -87.13450 -34.35733 -0.85713 0.54484 -0.312 -34.66963 2p 6. 0.13003 14268.683 0.14061 15429.619 -85.66378 -29.41676 -0.11325 -0.00426 -0.113 -29.53001 3s 2. 0.00000 0.000 0.00000 0.000 -33.28867 -8.60295 -0.12164 0.07440 -0.047 -8.65019 3p 1. 0.01644 1803.563 0.01762 1933.202 -31.43335 -7.25679 -0.01773 -0.00051 -0.018 -7.27452 3d 1. 0.00081 89.311 0.00109 119.385 -27.77217 -5.18722 -0.00210 -0.00011 -0.002 -5.18932 0 without correlation with correlation ----------------------- ----------------------- nl wnl eps fg eps fgr corr eps fg eps fgr n*r n*rc ect ec----------------- 1s 2. -273.92811 -275.55318-0.08214 -274.01025 -275.63532 0.3615 0.3614 -0.08164 0.00000-0.0816 2s 2. -35.37418 -35.68647-0.07997 -35.45415 -35.76644 1.0044 1.0033 -0.21206 -0.05332-0.0771 2p 6. -29.43889 -29.55214-0.08025 -29.51914 -29.63239 1.1037 1.1022 -0.68869 -0.07861-0.0791-0.0794-0.0797-0.0800 3s 2. -8.44101 -8.48825-0.07248 -8.51349 -8.56073 2.0594 2.0507 -0.81043 -0.05256-0.0692 3p 1. -7.25156 -7.26929-0.07181 -7.32337 -7.34110 2.2254 2.2145 -0.88090 -0.07047 3d 1. -5.08559 -5.08769-0.07024 -5.15583 -5.15793 2.6601 2.6419 -0.95114 -0.07024 0 ecorrt= -1.09277 (old) ect= -0.95114 (new) etotrl= -4.66853 + 0.00000 + 0.00000 etot= -1179.99534 -1184.66387 -1181.08811 -1185.75664 -1180.94648 -1185.61501 -1185.61501 K VI 3p 3d 6 -1185.6150 0 1.8036 2 0.0893 2 79.7522 3 98.1593 4 61.2455 4 0 t(run)= 29.77, t(job)= 70.83 seconds ----------------------------------------------------------------------- ----------------------------------------------------------------------- RCN2 INPUT FILE, in2 g5inp 000 0.000 00 009099909090 0.00 07229 -1 MONITOR-SCREEN OUTPUT finish g5inp for configurations 1 to 2, parity= 1 finish g5inp for configurations 3 to 3, parity= 2 STOP (normal exit) RCN2 OUTPUT FILE, out2 1rcn2---input for rcg mod 10 or 11 1 03 2 23 1 10 00 00 1000.0000 0.00 07-6 3 2 9 0 0 0 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 K VI 3p2 eav= -130337.379 kk ekin= 0.0000 ry s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 K VI 3p4 eav= -129993.306 kk ekin= 0.0000 ry s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 K VI 3p 3d eav= -130106.202 kk ekin= 0.0000 ry 0K VI 3p2 0.00000 76.09732 1.78683 0.00000 0.00000 hf fact= 0.90 1.00 0.90 0.90 0.90 0K VI 3p4 344.07349 75.74364 1.78421 0.00000 0.00000 hf fact= 0.90 1.00 0.90 0.90 0.90 0 0K VI 3p2 -3p4 1 112.9364 5 1.0000 1 2 2 0.283 0.050 1.667 sec sqrtdel= 1.0000 1.0000 101.6428 1 0K VI 3p 3d 231.17771 1.80356 0.08931 71.77698 88.34341 hf fact= 0.90 1.00 0.90 0.90 0.90 55.12097 1 z kut conf1 conf2 r integral reduced mupole element frac ovfact over fr1 --- --- ---- ---- ------------------- ------------------- ---------- ---------------------------- ------ --------- ----- ----- 19 -1 K VI 3p2 K VI 3p 3d -1.207398 ( 3p//r1// 3d)= 1.70752 a0 -0.9901 1.000000-0.924-0.956 sqrtdel= 1.0000 1.70752 19 -1 K VI 3p4 K VI 3p 3d 0.000000 ( //r1// )= 0.00000 a0 0.0000 1.000000 0.000 0.000 sqrtdel= 1.0000 0.00000 -99999999. t= 2.700 sec 0finished g5inp ----------------------------------------------------------------------- ----------------------------------------------------------------------- RCG INPUT FILE, ing11 (RCN2 OUTPUT FILE, out2ing, with the two-line file inputg added on the front) ******************************************************************************* * Note: Addition of the file outputg is unnecessary, unless one wishes to * * use the options thereby available, such as rescaling of the energy * * parameters, shifting the energy zero, and changing the energy units. * * In the following file, values of Eav have been converted to kK like * * the Coulomb and spin-orbit values, and all values of Eav have been * * adjusted by a constant amount such that Eav for the first config- * * uration is zero (or the value specified by EAV11 on the RCN2 control * * card or the value DELEAV on the second card of the file below). * ******************************************************************************* 3 10e-350e05 000005 10. 0 5.0 2.0 1.0 0.5 0.2 0 0000000000 1000.0000 1 03 2 23 1 10 00 00 1000.0000 0.00 07-6 0 0 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 K VI 3p2 -130337.379 0.0000 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 K VI 3p4 -129993.306 0.0000 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 K VI 3p 3d -130106.202 0.0000 K VI 3p2 3 00 7609731 178682 00 00hf90999090 K VI 3p4 3 34407340 7574361 178422 00 00hf90999090 3p2 -3p4 1 101.64285 0.00005 0.00005 0.00005 0.00005hf90999090 K VI 3p 3d 6 23117770 180352 8932 7177693 8834344hf90999090 5512094 K VI 3p2 K VI 3p 3d 1.70752( 3p//r1// 3d)-0.990hf -92 -96 K VI 3p4 K VI 3p 3d 0.00000( //r1// )0.0000hf 0 0 -99999999. -1 MONITOR-SCREEN OUTPUT rcg mod 11 ls coupling nsconf= 3 2 2 3 1 1 iabg=0 iv=0 119 000000000 99.0 99.0 print=00000 500 7 0 0 0 finished lncuv at 0.010 min finished plev at 0.011 min finished pfgd at 0.014 min finished prk at 0.016 min finished calcfc at 0.025 min finished plev at 0.026 min finished pfgd at 0.027 min finished calcfc at 0.036 min finished mupole matrix for j=0.0 and jp=1.0 at time= 0.040 min, matrix size= 4 by 3 finished mupole matrix for j=1.0 and jp=0.0 at time= 0.041 min, matrix size= 2 by 1 finished mupole matrix for j=1.0 and jp=1.0 at time= 0.042 min, matrix size= 2 by 3 finished mupole matrix for j=1.0 and jp=2.0 at time= 0.042 min, matrix size= 2 by 4 finished mupole matrix for j=2.0 and jp=1.0 at time= 0.043 min, matrix size= 4 by 3 finished mupole matrix for j=2.0 and jp=2.0 at time= 0.043 min, matrix size= 4 by 4 finished mupole matrix for j=2.0 and jp=3.0 at time= 0.044 min, matrix size= 4 by 3 finished energy for j=0.0 at time= 0.049 min, matrix size= 4 finished energy for j=1.0 at time= 0.050 min, matrix size= 2 finished energy for j=2.0 at time= 0.051 min, matrix size= 4 finished energy for j=0.0 at time= 0.053 min, matrix size= 1 finished energy for j=1.0 at time= 0.054 min, matrix size= 3 finished energy for j=2.0 at time= 0.056 min, matrix size= 4 finished energy for j=3.0 at time= 0.057 min, matrix size= 3 finished energy for j=4.0 at time= 0.058 min, matrix size= 1 finished lower-level sort at time= 0.068 min finished upper-level sort at time= 0.074 min finished wavelength sort at time= 0.080 min time= 0.081 min (abs time= 11.667) for pmax= 1.70752, 10.0000 10.00000 sums2,sumgf= 10.0000 10.00000 22.3585 sumf= 7.3938 sumgar= 9.6958E+11 s2min= 0.00000 0 lines omitted, with max s2= 0.00000 0 lines omitted, with lambda.gt. 500000.0000 0 lines omitted, with lambda.lt. 0.0010 0 lines omitted, insuff storage 0 lines omitted, conf serial nos .gt. 50, 50 STOP (normal exit) RCG OUTPUT FILE, outg11 1 -------------------------------------------------------------------- 0rcg mod 11 eionry= 10.00000 iabg=1 iv=0 ntkev=0 tkev= 5.00 2.00 1.00 0.50 0.20 time= 11.58 0rcg mod 11 ls coupling nsconf= 3 2 2 3 1 1 iabg=0 iv=0 119 000000000 99.0 99.0 print=00000 500 7 0 0 0 0 k j configuration n par i terms of li(ni) ----- (e unit = 1000.0 cm-1) 1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 4 1 all K VI 3p2 -130337.379 0.0000 1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 4 1 all K VI 3p4 -129993.306 0.0000 2 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 4 -1 all K VI 3p 3d -130106.202 0.0000 0finished lncuv at 0.010 min maximum subscript values, parity number 1 nalsp(m,i), pscrl(m,i), klsc= 420 m=notott= 6 ntrmk(k), lf(k), klsc= 420 k=ndifft= 6 nalsjp(m,i), pj(m,i), kjp= 150 m=nototj(i)= 2 10 2 2 2 2 2 2 njk(k,i), kjk= 110 k=ndiffj(i)= 2 6 2 2 2 2 2 2 fl(m,i),s(m,i), kls2= 98 mmax=notsx= 6 0ntottj= 0 3 6 0 ntrmk= 1 1 1 1 1 1 0finished plev at 0.011 min 1 -------------------------------------------------------------------- 0noccx= 3 0 npar= 7 nparj----------- j1= 1 3 1 j1= 2 3 time= 0.024 min time= 0.024 min time= 0.025 min maximum subscript values, parity number 2 nalsp(m,i), pscrl(m,i), klsc= 420 m=notott= 6 ntrmk(k), lf(k), klsc= 420 k=ndifft= 6 nalsjp(m,i), pj(m,i), kjp= 150 m=nototj(i)= 1 2 2 1 1 1 1 1 njk(k,i), kjk= 110 k=ndiffj(i)= 1 2 2 1 1 1 1 1 fl(m,i),s(m,i), kls2= 98 mmax=notsx= 1 0ntottj= 0 6 0 ntrmk= 1 1 1 1 1 1 0finished plev at 0.026 min 1 -------------------------------------------------------------------- time= 0.032 min time= 0.033 min time= 0.035 min time= 0.036 min ******************************* time= 0.036 min * Times in subroutine time= 0.040 min * MUPOLE, during calculation* time= 0.041 min * of multipole matrices * time= 0.042 min ******************************* time= 0.042 min time= 0.043 min time= 0.043 min time= 0.044 min ******************************* * Totals for all transition * 0sums21,sums20= 10.00000 10.00000 * arrays; if no truncation, * ssopi2= 10.00000 * should be equal and even * * integers * ******************************* ******************************* 10.000 * Values for individual * 0.000 * transition arrays * ******************************* 1 -------------------------------------------------------------------- K VI 3p2 parameter values in 1000.0 cm-1 (hf times 0.90 1.00 0.90 0.90) 1 s 2 p 2 s 0 eav f2(22) zeta 2 0.000 76.097 1.787 K VI 3p4 parameter values in 1000.0 cm-1 (hf times 0.90 1.00 0.90 0.90) 2 s 0 p 4 s 0 eav f2(22) zeta 2 344.073 75.744 1.784 3p2 -3p4 parameter values in 1000.0 cm-1 (hf times 0.90) 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 1 21d1122 101.643 -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 0.0 K VI 3p2 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 K VI 3p4 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1s) 1s (3p) 3p (1s) 1s 1 2 3 4 1:3p2 (3p) 3p 1 -10.918 -2.527 33.881 0.000 1:3p2 (1s) 1s 2 -2.527 36.527 0.000 -67.762 2:3p4 (3p) 3p 3 33.881 0.000 336.768 2.523 2:3p4 (1s) 1s 4 0.000 -67.762 2.523 380.430 time= 0.048 min 0 eigenvalues (j= 0.0) -14.356 23.823 339.921 393.419 config. no. 1 1 2 2 eigenvectors ( ls coupling) 1 3p2 3p2 3p4 3p4 (3p) 3p (1s) 1s (3p) 3p (1s) 1s 1:3p2 (3p) 3p 1 0.99319 -0.06582 0.09595 0.00508 1:3p2 (1s) 1s 2 0.06500 0.98028 0.00949 -0.18636 2:3p4 (3p) 3p 3 -0.09592 0.00562 0.99427 0.04675 2:3p4 (1s) 1s 4 0.01177 0.18623 -0.04606 0.98136 purity=0.975 0.98644 0.96095 0.98858 0.96306 time= 0.049 min 0aveeig,rms,alf3= 185.702 182.454 0.0157 avedel,rms= 135.925 127.555 time, diagtime= 0.049 0.00083 min -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 1.0 K VI 3p2 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 K VI 3p4 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 2 (3p) 3p (3p) 3p 1 2 1:3p2 (3p) 3p 1 -10.025 33.881 2:3p4 (3p) 3p 2 33.881 335.876 time= 0.050 min 0 eigenvalues (j= 1.0) -13.312 339.164 config. no. 1 2 g-values 1.501 1.501 eigenvectors ( ls coupling) 1 3p2 3p4 (3p) 3p (3p) 3p 1:3p2 (3p) 3p 1 0.99533 0.09657 2:3p4 (3p) 3p 2 -0.09657 0.99533 purity=0.991 0.99067 0.99067 time= 0.050 min 0aveeig,rms,alf3= 162.926 176.238 0.0000 avedel,rms= 352.476 0.000 time, diagtime= 0.050 0.00000 min -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 2.0 K VI 3p2 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 K VI 3p4 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1d) 1d (3p) 3p (1d) 1d 1 2 3 4 1:3p2 (3p) 3p 1 -8.238 1.263 33.881 0.000 1:3p2 (1d) 1d 2 1.263 9.132 0.000 33.881 2:3p4 (3p) 3p 3 33.881 0.000 334.092 -1.262 2:3p4 (1d) 1d 4 0.000 33.881 -1.262 353.163 time= 0.051 min 0 eigenvalues (j= 2.0) -11.647 5.915 337.333 356.548 config. no. 1 1 2 2 g-values 1.499 1.003 1.499 1.002 eigenvectors ( ls coupling) 1 3p2 3p2 3p4 3p4 (3p) 3p (1d) 1d (3p) 3p (1d) 1d 1:3p2 (3p) 3p 1 0.99274 0.07035 0.09740 -0.00564 1:3p2 (1d) 1d 2 -0.07049 0.99278 0.00700 0.09684 2:3p4 (3p) 3p 3 -0.09726 -0.00764 0.99315 -0.06431 2:3p4 (1d) 1d 4 0.00621 -0.09689 0.06417 0.99320 purity=0.986 0.98553 0.98560 0.98635 0.98646 time= 0.051 min 0aveeig,rms,alf3= 172.037 175.145 0.0007 avedel,rms= 122.732 147.566 time, diagtime= 0.052 0.00000 min ave purities ls jj jjjk lslk lsjk lsjlks lsjlsj K VI 3p2 ---K VI 3p4 0.982 0.982 0.000 0.000 0.000 0.000 0.000 eav= 172.0367 aveig= 172.0367 1 -------------------------------------------------------------------- K VI 3p 3d parameter values in 1000.0 cm-1 (hf times 0.90 1.00 0.90 0.90) 1 s 2 p 1 d 1 eav zeta 2 zeta 3 f2(23) g1(23) g3(23) 231.178 1.804 0.089 71.777 88.343 55.121 -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 0.0 K VI 3p 3d config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 (2p) 3p 1 1:3p 3d (2p) 3p 1 234.489 time= 0.053 min 0 eigenvalues (j= 0.0) 234.489 config. no. 1 eigenvectors ( ls coupling) 1 3p 3d (2p) 3p 1:3p 3d (2p) 3p 1 1.00000 time= 0.053 min -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 1.0 K VI 3p 3d config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1:3p 3d (2p) 3d 1 237.456 -0.742 -1.159 1:3p 3d (2p) 3p 2 -0.742 234.105 -0.732 1:3p 3d (2p) 1p 3 -1.159 -0.732 273.848 time= 0.054 min 0 eigenvalues (j= 1.0) 233.925 237.586 273.898 config. no. 1 1 1 g-values 1.455 0.545 1.000 eigenvectors ( ls coupling) 1 3p 3d 3p 3d 3p 3d (2p) 3p (2p) 3d (2p) 1p 1:3p 3d (2p) 3d 1 0.21326 0.97649 -0.03142 1:3p 3d (2p) 3p 2 0.97670 -0.21388 -0.01781 1:3p 3d (2p) 1p 3 0.02411 0.02689 0.99935 purity=0.969 0.95394 0.95353 0.99870 eigenvectors ( jj coupling) 1:3p 3d (2p 1.5) 1 -0.58372 -0.17082 0.79378 1:3p 3d (2p 1.5) 2 0.58463 -0.76684 0.26490 1:3p 3d (2p 0.5) 3 0.56345 0.61869 0.54748 purity=0.520 0.34179 0.58804 0.63009 time= 0.054 min 0aveeig,rms,alf3= 248.470 18.042 0.6853 avedel,rms= 19.986 16.325 time, diagtime= 0.054 0.00000 min -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 2.0 K VI 3p 3d config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1:3p 3d (2p) 3f 1 206.197 -0.676 0.000 -0.914 1:3p 3d (2p) 3d 2 -0.676 237.831 -0.996 0.277 1:3p 3d (2p) 3p 3 0.000 -0.996 233.338 0.898 1:3p 3d (2p) 1d 4 -0.914 0.277 0.898 212.130 time= 0.055 min 0 eigenvalues (j= 2.0) 206.047 212.224 233.170 238.056 config. no. 1 1 1 1 g-values 0.673 0.994 1.486 1.181 eigenvectors ( ls coupling) 1 3p 3d 3p 3d 3p 3d 3p 3d (2p) 3f (2p) 1d (2p) 3p (2p) 3d 1:3p 3d (2p) 3f 1 0.98874 -0.14806 -0.00666 -0.02088 1:3p 3d (2p) 3d 2 0.01961 -0.01626 0.20525 0.97838 1:3p 3d (2p) 3p 3 -0.00416 -0.04278 0.97766 -0.20573 1:3p 3d (2p) 1d 4 0.14833 0.98792 0.04471 0.00406 purity=0.967 0.97760 0.97598 0.95583 0.95722 eigenvectors ( jj coupling) 1:3p 3d (2p 1.5) 1 -0.09328 0.67961 0.60816 -0.39947 1:3p 3d (2p 1.5) 2 -0.34535 0.50601 -0.10375 0.78353 1:3p 3d (2p 0.5) 3 0.12904 -0.42618 0.78223 0.43569 1:3p 3d (2p 0.5) 4 0.92487 0.31695 -0.08655 0.19150 purity=0.636 0.85538 0.46187 0.61189 0.61393 time= 0.056 min 0aveeig,rms,alf3= 222.374 13.528 -0.0286 avedel,rms= 10.670 7.285 time, diagtime= 0.056 0.00000 min -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 3.0 K VI 3p 3d config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3f (2p) 3d (2p) 1f 1 2 3 1:3p 3d (2p) 3f 1 207.188 -0.808 0.938 1:3p 3d (2p) 3d 2 -0.808 238.393 0.773 1:3p 3d (2p) 1f 3 0.938 0.773 279.543 time= 0.057 min 0 eigenvalues (j= 3.0) 207.155 238.401 279.570 config. no. 1 1 1 g-values 1.084 1.334 1.000 eigenvectors ( ls coupling) 1 3p 3d 3p 3d 3p 3d (2p) 3f (2p) 3d (2p) 1f 1:3p 3d (2p) 3f 1 0.99957 -0.02642 0.01275 1:3p 3d (2p) 3d 2 0.02618 0.99949 0.01851 1:3p 3d (2p) 1f 3 -0.01323 -0.01817 0.99975 purity=0.999 0.99914 0.99897 0.99949 eigenvectors ( jj coupling) 1:3p 3d (2p 1.5) 1 -0.13376 0.83740 0.52998 1:3p 3d (2p 1.5) 2 0.71485 -0.28885 0.63683 1:3p 3d (2p 0.5) 3 0.68636 0.46404 -0.55998 purity=0.539 0.51101 0.70123 0.40555 time= 0.057 min 0aveeig,rms,alf3= 241.708 29.656 0.1659 avedel,rms= 36.207 4.962 time, diagtime= 0.057 0.00000 min -------------------------------------------------------------------- 1 energy matrix ( ls coupling) j= 4.0 K VI 3p 3d config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 (2p) 3f 1 1:3p 3d (2p) 3f 1 208.510 time= 0.058 min 0 eigenvalues (j= 4.0) 208.510 config. no. 1 g-values 1.251 eigenvectors ( ls coupling) 1 3p 3d (2p) 3f 1:3p 3d (2p) 3f 1 1.00000 time= 0.058 min ave purities ls jj jjjk lslk lsjk lsjlks lsjlsj K VI 3p2 ---K VI 3p4 0.982 0.982 0.000 0.000 0.000 0.000 0.000 eav= 172.0367 aveig= 172.0367 K VI 3p 3d --- 0.977 0.572 0.000 0.000 0.000 0.000 0.000 eav= 231.1777 aveig= 231.1777 -------------------------------------------------------------------- 1 elec dip spectrum 1 K VI 3p2 1 K VI 3p 3d ( 3p//r1// 3d)= 1.70752 frac=-0.9900 hf 2 K VI 3p4 1 K VI 3p 3d ( //r1// )= 0.00000 frac= 0.0000 hf no. of lines j jp j-jp total klam ilost dmin i0 i0n i0x itrunc ntkev 0.0 1.0 12 12 10000 0 0.000000 0 0 0 0 5 1.0 0.0 2 14 10000 0 0.000000 0 0 0 12 5 1.0 1.0 6 20 10000 0 0.000000 0 0 0 14 5 1.0 2.0 8 28 10000 0 0.000000 0 0 0 20 5 2.0 1.0 12 40 10000 0 0.000000 0 0 0 28 5 2.0 2.0 16 56 10000 0 0.000000 0 0 0 40 5 2.0 3.0 12 68 10000 0 0.000000 0 0 0 56 5 -------------------------------------------------------------------- ************************************************************************ * In the following wavelength tables, level energies e and eprime * * and the transition energy delta e are in the indicated units, * * and the wavelengths lambda are in angstroms (units of 0.1 nm). * * g=2*j+1 or 2*jp+1, depending on which is the initial level for * * the transition of interest (usually the lower level for gj and * * the upper level for transition probability A). cf is a * * cancellation factor occurring in the double matrix multiplication * * involved in the calculation of line strength s, gf, and gA. The * * sign of cf is that of the dipole matrix element before squaring * * to get s. The accuracy of s, etc. is particularly suspect if * * cf is less than about 0.02 (see Cowan, TASS, page 433, fn. 33.) * ************************************************************************ 1 elec dip spectrum (energies in units of 1000.0 cm-1 = 0.12 ev) 1 K VI 3p2 --- K VI 3p 3d 2 K VI 3p4 --- 0 e j conf ep jp confp delta e lambda(A) s/pmax**2 gf log gf ga(sec-1) cf,brnch 1 -14.3560 0.0 1 (3p) 3p 233.9252 1.0 1 (2p) 3p 248.2812 402.7691 0.299 0.6581 -0.182 2.706E+10 1.0000 2 -14.3560 0.0 1 (3p) 3p 237.5864 1.0 1 (2p) 3d 251.9424 396.9161 0.361 0.8046 -0.094 3.406E+10 0.6020 3 -14.3560 0.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 288.2540 346.9163 0.001 0.0014 -2.842 7.978E+07 0.0832 -14.3560 0.0 sumfi= 1.4641 0.0000 = 1.4641 lifetime= 9.995E+33 sec sumga= 0.000E+00 4 -13.3125 1.0 1 (3p) 3p 206.0468 2.0 1 (2p) 3f 219.3593 455.8731 0.000 0.0007 -3.163 2.206E+07 0.6931 5 -13.3125 1.0 1 (3p) 3p 212.2238 2.0 1 (2p) 1d 225.5362 443.3877 0.001 0.0027 -2.573 9.077E+07 -1.0000 6 -13.3125 1.0 1 (3p) 3p 233.1695 2.0 1 (2p) 3p 246.4820 405.7091 0.437 0.9533 -0.021 3.863E+10 1.0000 7 -13.3125 1.0 1 (3p) 3p 233.9252 1.0 1 (2p) 3p 247.2377 404.4691 0.046 0.1000 -1.000 4.077E+09 -0.2036 8 -13.3125 1.0 1 (3p) 3p 234.4893 0.0 1 (2p) 3p 247.8017 403.5485 0.165 0.3624 -0.441 1.484E+10 -1.0000 9 -13.3125 1.0 1 (3p) 3p 237.5864 1.0 1 (2p) 3d 250.8989 398.5670 0.449 0.9988 -0.001 4.194E+10 1.0000 10 -13.3125 1.0 1 (3p) 3p 238.0557 2.0 1 (2p) 3d 251.3682 397.8228 0.882 1.9646 0.293 8.279E+10 0.6956 11 -13.3125 1.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 287.2104 348.1768 0.000 0.0004 -3.374 2.324E+07 -0.2570 -13.3125 1.0 sumfi= 1.4609 0.0000 = 1.4609 lifetime= 9.995E+33 sec sumga= 0.000E+00 12 -11.6474 2.0 1 (3p) 3p 206.0468 2.0 1 (2p) 3f 217.6942 459.3599 0.001 0.0010 -3.007 3.108E+07 1.0000 13 -11.6474 2.0 1 (3p) 3p 207.1549 3.0 1 (2p) 3f 218.8023 457.0337 0.002 0.0030 -2.525 9.523E+07 1.0000 14 -11.6474 2.0 1 (3p) 3p 212.2238 2.0 1 (2p) 1d 223.8712 446.6855 0.005 0.0105 -1.977 3.525E+08 0.6190 15 -11.6474 2.0 1 (3p) 3p 233.1695 2.0 1 (2p) 3p 244.8169 408.4685 0.410 0.8889 -0.051 3.553E+10 -0.5126 16 -11.6474 2.0 1 (3p) 3p 233.9252 1.0 1 (2p) 3p 245.5726 407.2115 0.168 0.3645 -0.438 1.466E+10 -0.7387 17 -11.6474 2.0 1 (3p) 3p 237.5864 1.0 1 (2p) 3d 249.2338 401.2297 0.062 0.1378 -0.861 5.708E+09 0.9945 18 -11.6474 2.0 1 (3p) 3p 238.0557 2.0 1 (2p) 3d 249.7031 400.4756 0.572 1.2654 0.102 5.262E+10 1.0000 19 -11.6474 2.0 1 (3p) 3p 238.4006 3.0 1 (2p) 3d 250.0479 399.9233 2.074 4.5921 0.662 1.915E+11 1.0000 20 -11.6474 2.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 285.5454 350.2071 0.000 0.0002 -3.621 1.301E+07 -0.1414 21 -11.6474 2.0 1 (3p) 3p 279.5697 3.0 1 (2p) 1f 291.2171 343.3864 0.008 0.0215 -1.668 1.216E+09 -0.3988 -11.6474 2.0 sumfi= 1.4570 0.0000 = 1.4570 lifetime= 9.995E+33 sec sumga= 0.000E+00 22 5.9145 2.0 1 (1d) 1d 206.0468 2.0 1 (2p) 3f 200.1323 499.6694 0.011 0.0188 -1.725 5.028E+08 -0.9595 23 5.9145 2.0 1 (1d) 1d 207.1549 3.0 1 (2p) 3f 201.2404 496.9182 0.000 0.0007 -3.177 1.796E+07 -0.6138 24 5.9145 2.0 1 (1d) 1d 212.2238 2.0 1 (2p) 1d 206.3093 484.7092 0.479 0.8745 -0.058 2.483E+10 -0.9864 25 5.9145 2.0 1 (1d) 1d 233.1695 2.0 1 (2p) 3p 227.2550 440.0342 0.006 0.0119 -1.924 4.102E+08 -0.6611 26 5.9145 2.0 1 (1d) 1d 233.9252 1.0 1 (2p) 3p 228.0107 438.5759 0.001 0.0012 -2.912 4.244E+07 -0.4175 27 5.9145 2.0 1 (1d) 1d 237.5864 1.0 1 (2p) 3d 231.6719 431.6450 0.001 0.0010 -2.980 3.753E+07 1.0000 28 5.9145 2.0 1 (1d) 1d 238.0557 2.0 1 (2p) 3d 232.1412 430.7723 0.003 0.0053 -2.276 1.902E+08 0.8080 29 5.9145 2.0 1 (1d) 1d 238.4006 3.0 1 (2p) 3d 232.4860 430.1333 0.005 0.0106 -1.975 3.817E+08 0.2948 30 5.9145 2.0 1 (1d) 1d 273.8980 1.0 1 (2p) 1p 267.9835 373.1574 0.033 0.0781 -1.108 3.739E+09 0.9923 31 5.9145 2.0 1 (1d) 1d 279.5697 3.0 1 (2p) 1f 273.6552 365.4233 2.765 6.7001 0.826 3.347E+11 1.0000 5.9145 2.0 sumfi= 1.5404 0.0000 = 1.5404 lifetime= 9.995E+33 sec sumga= 0.000E+00 32 23.8231 0.0 1 (1s) 1s 233.9252 1.0 1 (2p) 3p 210.1021 475.9591 0.000 0.0005 -3.276 1.559E+07 -0.0925 33 23.8231 0.0 1 (1s) 1s 237.5864 1.0 1 (2p) 3d 213.7633 467.8072 0.000 0.0006 -3.204 1.905E+07 -0.0625 34 23.8231 0.0 1 (1s) 1s 273.8980 1.0 1 (2p) 1p 250.0748 399.8803 0.643 1.4239 0.153 5.939E+10 1.0000 23.8231 0.0 sumfi= 1.4250 0.0000 = 1.4250 lifetime= 9.995E+33 sec sumga= 0.000E+00 35 337.3332 2.0 2 (3p) 3p 206.0468 2.0 1 (2p) 3f 131.2864 761.6937 0.000 0.0000 -6.177 7.640E+03 0.1155 36 337.3332 2.0 2 (3p) 3p 207.1549 3.0 1 (2p) 3f 130.1783 768.1769 0.000 0.0000 -4.840 1.634E+05 0.8455 37 337.3332 2.0 2 (3p) 3p 212.2238 2.0 1 (2p) 1d 125.1094 799.3001 0.000 0.0000 -5.137 7.615E+04 -0.0786 38 337.3332 2.0 2 (3p) 3p 233.1695 2.0 1 (2p) 3p 104.1637 960.0276 0.004 0.0037 -2.433 2.671E+07 -0.5198 39 337.3332 2.0 2 (3p) 3p 233.9252 1.0 1 (2p) 3p 103.4080 967.0431 0.002 0.0015 -2.832 1.051E+07 -0.7364 40 337.3332 2.0 2 (3p) 3p 237.5864 1.0 1 (2p) 3d 99.7468 1002.5382 0.001 0.0005 -3.273 3.542E+06 1.0000 -------------------------------------------------------------------- 1 elec dip spectrum (energies in units of 1000.0 cm-1 = 0.12 ev) 1 K VI 3p2 --- K VI 3p 3d 2 K VI 3p4 --- 0 e j conf ep jp confp delta e lambda(A) s/pmax**2 gf log gf ga(sec-1) cf,brnch 41 337.3332 2.0 2 (3p) 3p 238.0557 2.0 1 (2p) 3d 99.2775 1007.2777 0.006 0.0048 -2.315 3.180E+07 0.9989 42 337.3332 2.0 2 (3p) 3p 238.4006 3.0 1 (2p) 3d 98.9327 1010.7885 0.020 0.0174 -1.760 1.135E+08 0.9940 43 337.3332 2.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 63.4353 1576.4106 0.000 0.0000 -5.850 3.787E+03 0.3855 44 337.3332 2.0 2 (3p) 3p 279.5697 3.0 1 (2p) 1f 57.7635 1731.1967 0.000 0.0001 -3.979 2.335E+05 1.0000 337.3332 2.0 sumfi= 0.0000 -0.0056 = -0.0056 lifetime= 2.681E-08 sec sumga= 1.865E+08 45 339.1637 1.0 2 (3p) 3p 206.0468 2.0 1 (2p) 3f 133.1168 751.2199 0.000 0.0000 -5.406 4.641E+04 0.6931 46 339.1637 1.0 2 (3p) 3p 212.2238 2.0 1 (2p) 1d 126.9399 787.7745 0.000 0.0000 -4.848 1.524E+05 -1.0000 47 339.1637 1.0 2 (3p) 3p 233.1695 2.0 1 (2p) 3p 105.9941 943.4487 0.004 0.0039 -2.413 2.892E+07 1.0000 48 339.1637 1.0 2 (3p) 3p 233.9252 1.0 1 (2p) 3p 105.2384 950.2231 0.000 0.0004 -3.397 2.960E+06 -0.2036 49 339.1637 1.0 2 (3p) 3p 234.4893 0.0 1 (2p) 3p 104.6744 955.3435 0.002 0.0014 -2.841 1.053E+07 -1.0000 50 339.1637 1.0 2 (3p) 3p 237.5864 1.0 1 (2p) 3d 101.5773 984.4723 0.004 0.0038 -2.419 2.620E+07 1.0000 51 339.1637 1.0 2 (3p) 3p 238.0557 2.0 1 (2p) 3d 101.1079 989.0421 0.008 0.0074 -2.128 5.072E+07 0.6956 52 339.1637 1.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 65.2657 1532.1987 0.000 0.0000 -6.044 2.567E+03 -0.2570 339.1637 1.0 sumfi= 0.0000 -0.0057 = -0.0057 lifetime= 2.510E-08 sec sumga= 1.195E+08 53 339.9211 0.0 2 (3p) 3p 233.9252 1.0 1 (2p) 3p 105.9959 943.4331 0.003 0.0026 -2.580 1.970E+07 1.0000 54 339.9211 0.0 2 (3p) 3p 237.5864 1.0 1 (2p) 3d 102.3347 977.1859 0.003 0.0031 -2.515 2.136E+07 0.6023 55 339.9211 0.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 66.0231 1514.6214 0.000 0.0000 -4.850 4.103E+04 0.2159 339.9211 0.0 sumfi= 0.0000 -0.0057 = -0.0057 lifetime= 2.434E-08 sec sumga= 4.109E+07 56 356.5478 2.0 2 (1d) 1d 206.0468 2.0 1 (2p) 3f 150.5009 664.4477 0.000 0.0001 -3.854 2.113E+06 -1.0000 57 356.5478 2.0 2 (1d) 1d 207.1549 3.0 1 (2p) 3f 149.3929 669.3758 0.000 0.0000 -5.133 1.095E+05 -1.0000 58 356.5478 2.0 2 (1d) 1d 212.2238 2.0 1 (2p) 1d 144.3240 692.8854 0.005 0.0059 -2.231 8.159E+07 -0.9967 59 356.5478 2.0 2 (1d) 1d 233.1695 2.0 1 (2p) 3p 123.3782 810.5158 0.000 0.0000 -6.424 3.820E+03 0.0052 60 356.5478 2.0 2 (1d) 1d 233.9252 1.0 1 (2p) 3p 122.6226 815.5106 0.000 0.0000 -5.086 8.232E+04 0.7718 61 356.5478 2.0 2 (1d) 1d 237.5864 1.0 1 (2p) 3d 118.9614 840.6089 0.000 0.0000 -6.026 8.885E+03 -0.2485 62 356.5478 2.0 2 (1d) 1d 238.0557 2.0 1 (2p) 3d 118.4921 843.9385 0.000 0.0000 -4.659 2.055E+05 -1.0000 63 356.5478 2.0 2 (1d) 1d 238.4006 3.0 1 (2p) 3d 118.1472 846.4016 0.000 0.0001 -3.889 1.202E+06 -1.0000 64 356.5478 2.0 2 (1d) 1d 273.8980 1.0 1 (2p) 1p 82.6498 1209.9241 0.000 0.0002 -3.642 1.039E+06 0.9897 65 356.5478 2.0 2 (1d) 1d 279.5697 3.0 1 (2p) 1f 76.9781 1299.0713 0.026 0.0179 -1.748 7.058E+07 0.9963 356.5478 2.0 sumfi= 0.0000 -0.0049 = -0.0049 lifetime= 3.186E-08 sec sumga= 1.569E+08 66 393.4187 0.0 2 (1s) 1s 233.9252 1.0 1 (2p) 3p 159.4935 626.9847 0.000 0.0000 -5.965 1.838E+04 -0.0184 67 393.4187 0.0 2 (1s) 1s 237.5864 1.0 1 (2p) 3d 155.8323 641.7153 0.000 0.0000 -5.837 2.357E+04 -0.0163 68 393.4187 0.0 2 (1s) 1s 273.8980 1.0 1 (2p) 1p 119.5208 836.6747 0.023 0.0245 -1.610 2.337E+08 -1.0000 393.4187 0.0 sumfi= 0.0000 -0.0245 = -0.0245 lifetime= 4.279E-09 sec sumga= 2.337E+08 -------------------------------------------------------------------- 1 elec dip spectrum (energies in units of 1000.0 cm-1 = 0.12 ev) 1 K VI 3p2 --- K VI 3p 3d 2 K VI 3p4 --- 0 e j conf ep jp confp delta e lambda(A) s/pmax**2 gf log gf ga(sec-1) cf,brnch 1 -13.3125 1.0 1 (3p) 3p 206.0468 2.0 1 (2p) 3f 219.3593 455.8731 0.000 0.0007 -3.163 2.206E+07 0.6931 2 -11.6474 2.0 1 (3p) 3p 206.0468 2.0 1 (2p) 3f 217.6942 459.3599 0.001 0.0010 -3.007 3.108E+07 1.0000 3 5.9145 2.0 1 (1d) 1d 206.0468 2.0 1 (2p) 3f 200.1323 499.6694 0.011 0.0188 -1.725 5.028E+08 -0.9595 4 337.3332 2.0 2 (3p) 3p 206.0468 2.0 1 (2p) 3f 131.2864 761.6937 0.000 0.0000 -6.177 7.640E+03 0.1155 5 339.1637 1.0 2 (3p) 3p 206.0468 2.0 1 (2p) 3f 133.1168 751.2199 0.000 0.0000 -5.406 4.641E+04 0.6931 6 356.5478 2.0 2 (1d) 1d 206.0468 2.0 1 (2p) 3f 150.5009 664.4477 0.000 0.0001 -3.854 2.113E+06 -1.0000 206.047 2.0 sumfi= 0.0000 -0.0041 = -0.0041 rad. lifetime= 8.994E-09 sec sumga= 5.559E+08 7 -11.6474 2.0 1 (3p) 3p 207.1549 3.0 1 (2p) 3f 218.8023 457.0337 0.002 0.0030 -2.525 9.523E+07 1.0000 8 5.9145 2.0 1 (1d) 1d 207.1549 3.0 1 (2p) 3f 201.2404 496.9182 0.000 0.0007 -3.177 1.796E+07 -0.6138 9 337.3332 2.0 2 (3p) 3p 207.1549 3.0 1 (2p) 3f 130.1783 768.1769 0.000 0.0000 -4.840 1.634E+05 0.8455 10 356.5478 2.0 2 (1d) 1d 207.1549 3.0 1 (2p) 3f 149.3929 669.3758 0.000 0.0000 -5.133 1.095E+05 -1.0000 207.155 3.0 sumfi= 0.0000 -0.0005 = -0.0005 rad. lifetime= 6.184E-08 sec sumga= 1.132E+08 11 -13.3125 1.0 1 (3p) 3p 212.2238 2.0 1 (2p) 1d 225.5362 443.3877 0.001 0.0027 -2.573 9.077E+07 -1.0000 12 -11.6474 2.0 1 (3p) 3p 212.2238 2.0 1 (2p) 1d 223.8712 446.6855 0.005 0.0105 -1.977 3.525E+08 0.6190 13 5.9145 2.0 1 (1d) 1d 212.2238 2.0 1 (2p) 1d 206.3093 484.7092 0.479 0.8745 -0.058 2.483E+10 -0.9864 14 337.3332 2.0 2 (3p) 3p 212.2238 2.0 1 (2p) 1d 125.1094 799.3001 0.000 0.0000 -5.137 7.615E+04 -0.0786 15 339.1637 1.0 2 (3p) 3p 212.2238 2.0 1 (2p) 1d 126.9399 787.7745 0.000 0.0000 -4.848 1.524E+05 -1.0000 16 356.5478 2.0 2 (1d) 1d 212.2238 2.0 1 (2p) 1d 144.3240 692.8854 0.005 0.0059 -2.231 8.159E+07 -0.9967 212.224 2.0 sumfi= 0.0012 -0.1776 = -0.1764 rad. lifetime= 1.979E-10 sec sumga= 2.527E+10 . . . 55 -14.3560 0.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 288.2540 346.9163 0.001 0.0014 -2.842 7.978E+07 0.0832 56 -13.3125 1.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 287.2104 348.1768 0.000 0.0004 -3.374 2.324E+07 -0.2570 57 -11.6474 2.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 285.5454 350.2071 0.000 0.0002 -3.621 1.301E+07 -0.1414 58 5.9145 2.0 1 (1d) 1d 273.8980 1.0 1 (2p) 1p 267.9835 373.1574 0.033 0.0781 -1.108 3.739E+09 0.9923 59 23.8231 0.0 1 (1s) 1s 273.8980 1.0 1 (2p) 1p 250.0748 399.8803 0.643 1.4239 0.153 5.939E+10 1.0000 60 337.3332 2.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 63.4353 1576.4106 0.000 0.0000 -5.850 3.787E+03 0.3855 61 339.1637 1.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 65.2657 1532.1987 0.000 0.0000 -6.044 2.567E+03 -0.2570 62 339.9211 0.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 66.0231 1514.6214 0.000 0.0000 -4.850 4.103E+04 0.2159 63 356.5478 2.0 2 (1d) 1d 273.8980 1.0 1 (2p) 1p 82.6498 1209.9241 0.000 0.0002 -3.642 1.039E+06 0.9897 64 393.4187 0.0 2 (1s) 1s 273.8980 1.0 1 (2p) 1p 119.5208 836.6747 0.023 0.0245 -1.610 2.337E+08 -1.0000 273.898 1.0 sumfi= 0.0083 -0.5013 = -0.4931 rad. lifetime= 4.743E-11 sec sumga= 6.325E+10 65 -11.6474 2.0 1 (3p) 3p 279.5697 3.0 1 (2p) 1f 291.2171 343.3864 0.008 0.0215 -1.668 1.216E+09 -0.3988 66 5.9145 2.0 1 (1d) 1d 279.5697 3.0 1 (2p) 1f 273.6552 365.4233 2.765 6.7001 0.826 3.347E+11 1.0000 67 337.3332 2.0 2 (3p) 3p 279.5697 3.0 1 (2p) 1f 57.7635 1731.1967 0.000 0.0001 -3.979 2.335E+05 1.0000 68 356.5478 2.0 2 (1d) 1d 279.5697 3.0 1 (2p) 1f 76.9781 1299.0713 0.026 0.0179 -1.748 7.058E+07 0.9963 279.570 3.0 sumfi= 0.0026 -0.9602 = -0.9577 rad. lifetime= 2.084E-11 sec sumga= 3.359E+11 gm*frbar= 0.0000E+00 gm*fabar= 0.0000E+00 t(kev), brnch= 9999.9 0.0000E+00 5.0 0.0000E+00 2.0 0.0000E+00 1.0 0.0000E+00 0.5 0.0000E+00 0.2 0.0000E+00 -------------------------------------------------------------------- 1 elec dip spectrum (energies in units of 1000.0 cm-1 = 0.12 ev) 1 K VI 3p2 --- K VI 3p 3d 2 K VI 3p4 --- 0 e j conf ep jp confp delta e lambda(A) s/pmax**2 gf log gf ga(sec-1) cf,brnch 1 337.3332 2.0 2 (3p) 3p 279.5697 3.0 1 (2p) 1f 57.7635 1731.1967 0.000 0.0001 -3.979 2.335E+05 1.0000 2 337.3332 2.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 63.4353 1576.4106 0.000 0.0000 -5.850 3.787E+03 0.3855 3 339.1637 1.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 65.2657 1532.1987 0.000 0.0000 -6.044 2.567E+03 -0.2570 4 339.9211 0.0 2 (3p) 3p 273.8980 1.0 1 (2p) 1p 66.0231 1514.6214 0.000 0.0000 -4.850 4.103E+04 0.2159 5 356.5478 2.0 2 (1d) 1d 279.5697 3.0 1 (2p) 1f 76.9781 1299.0713 0.026 0.0179 -1.748 7.058E+07 0.9963 6 356.5478 2.0 2 (1d) 1d 273.8980 1.0 1 (2p) 1p 82.6498 1209.9241 0.000 0.0002 -3.642 1.039E+06 0.9897 7 337.3332 2.0 2 (3p) 3p 238.4006 3.0 1 (2p) 3d 98.9327 1010.7885 0.020 0.0174 -1.760 1.135E+08 0.9940 8 337.3332 2.0 2 (3p) 3p 238.0557 2.0 1 (2p) 3d 99.2775 1007.2777 0.006 0.0048 -2.315 3.180E+07 0.9989 9 337.3332 2.0 2 (3p) 3p 237.5864 1.0 1 (2p) 3d 99.7468 1002.5382 0.001 0.0005 -3.273 3.542E+06 1.0000 10 339.1637 1.0 2 (3p) 3p 238.0557 2.0 1 (2p) 3d 101.1079 989.0421 0.008 0.0074 -2.128 5.072E+07 0.6956 . . . 60 -13.3125 1.0 1 (3p) 3p 237.5864 1.0 1 (2p) 3d 250.8989 398.5670 0.449 0.9988 -0.001 4.194E+10 1.0000 61 -13.3125 1.0 1 (3p) 3p 238.0557 2.0 1 (2p) 3d 251.3682 397.8228 0.882 1.9646 0.293 8.279E+10 0.6956 62 -14.3560 0.0 1 (3p) 3p 237.5864 1.0 1 (2p) 3d 251.9424 396.9161 0.361 0.8046 -0.094 3.406E+10 0.6020 63 5.9145 2.0 1 (1d) 1d 273.8980 1.0 1 (2p) 1p 267.9835 373.1574 0.033 0.0781 -1.108 3.739E+09 0.9923 64 5.9145 2.0 1 (1d) 1d 279.5697 3.0 1 (2p) 1f 273.6552 365.4233 2.765 6.7001 0.826 3.347E+11 1.0000 65 -11.6474 2.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 285.5454 350.2071 0.000 0.0002 -3.621 1.301E+07 -0.1414 66 -13.3125 1.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 287.2104 348.1768 0.000 0.0004 -3.374 2.324E+07 -0.2570 67 -14.3560 0.0 1 (3p) 3p 273.8980 1.0 1 (2p) 1p 288.2540 346.9163 0.001 0.0014 -2.842 7.978E+07 0.0832 68 -11.6474 2.0 1 (3p) 3p 279.5697 3.0 1 (2p) 1f 291.2171 343.3864 0.008 0.0215 -1.668 1.216E+09 -0.3988 finished wavelength sort at time= 0.080 min time= 0.081 min (abs time= 11.667) for pmax= 1.70752, 10.0000 10.00000 sums2,sumgf= 10.0000 10.00000 22.3585 sumf= 7.3938 sumgar= 9.6958E+11 s2min= 0.00000 0 lines omitted, with max s2= 0.00000 0 lines omitted, with lambda.gt. 500000.0000 0 lines omitted, with lambda.lt. 0.0010 0 lines omitted, insuff storage 0 lines omitted, conf serial nos .gt. 50, 50 ave purities ls jj jjjk lslk lsjk lsjlks lsjlsj K VI 3p2 ---K VI 3p4 0.982 0.982 0.000 0.000 0.000 0.000 0.000 eav= 172.0367 aveig= 172.0367 K VI 3p 3d --- 0.977 0.572 0.000 0.000 0.000 0.000 0.000 eav= 231.1777 aveig= 231.1777 *********************************************************************** * For each parity, values of Eav and AveEigenvalue should be * * equal provided there has been no basis-state truncation. * * Inequalities can be due to anything from errors in CUVFD * * (calculation of tape72-tape74), to subroutines PFGD, PRK, * * CALCFC, and/or ENERGY. * * For no truncation and correct energies, inequality of * * sums2 (=10.0 in the above example) and the number above it * * indicates errors in MUPOLE and/or SPECTR. * ************************************************************************* ----------------------------------------------------------------------- ----------------------------------------------------------------------- ********************************** * Long-print output for * * debugging puposes * ********************************** ************************************ * Output from subroutine CUVFD * ************************************ 1 ------------------------------------------------------------------- 0rcg mod 11 eionry= 0.00000 iabg=1 iv=0 ntkev=0 tkev= 0.00 0.00 0.00 0.00 0.00 time= 69.52 cuvfd---write units 72 73 74 ilncuv= 1 1 ------------------------------------------------------------------- s 0 1 1 0 0 all terms 0cfp table 1s 1s 1.00000000 finished cuvfd calc for s 0 at time= 0.002 min 1 ------------------------------------------------------------------- s 1 1 1 0 0 all terms 0cfp table 1s 2s 1.00000000 finished cuvfd calc for s 1 at time= 0.002 min 1 ------------------------------------------------------------------- s 2 1 1 0 0 all terms 0cfp table 2s 1s 1.00000000 0cfgp for s2(1s) 1s 1s 1.00000000 finished cuvfd calc for s 2 at time= 0.003 min 1 ------------------------------------------------------------------- p 0 1 1 0 0 all terms 0cfp table 1s 1s 1.00000000 finished cuvfd calc for p 0 at time= 0.003 min 1 ------------------------------------------------------------------- p 1 1 1 0 0 all terms 0cfp table 1s 2p 1.00000000 0zeta p 1 1 2p 1.5 0.500000 2 2p 0.5 -1.000000 zeta pc( 2) cave= 0.0000000 time= 0.004 min finished cuvfd calc for p 1 at time= 0.004 min 1 ------------------------------------------------------------------- p 2 3 1 0 0 all terms 0cfp table 2p 3p 1.00000000 1d 1.00000000 1s 1.00000000 0cfgp for p2(1s) 1s 3p 0.00000000 1d 0.00000000 1s 1.00000000 0cfgp for p2(3p) 1s 3p 1.00000000 1d 0.00000000 1s 0.00000000 0cfgp for p2(1d) 1s 3p 0.00000000 1d 1.00000000 1s 0.00000000 0f2 cave= 0.0800000 p 2 1 3p -0.120000 2 1d 0.120000 3 1s 0.480000 f2(p 2) pc( 3) cave= 0.0800000 time= 0.006 min 0alpha cave= -3.2000000 p 2 1 3p -1.200000 2 1d 2.800000 3 1s -3.200000 alpha pc( 3) cave= -3.2000000 time= 0.006 min 0zeta p 2 1 3p 2.0 0.500000 3 1d 2.0 0.707107 0.000000 4 3p 1.0 -0.500000 5 3p 0.0 -1.000000 7 1s 0.0 -1.414214 0.000000 zeta pc( 7) cave= 0.0000000 time= 0.007 min finished cuvfd calc for p 2 at time= 0.007 min 1 ------------------------------------------------------------------- p 3 3 3 0 0 all terms 0cfp table 3p 1d 1s 4s 1.00000000 0.00000000 0.00000000 2d 0.70710678 -0.70710678 0.00000000 2p -0.70710678 -0.52704628 0.47140452 0cfgp for p2(1s) 2p 4s 0.00000000 2d 0.00000000 2p 0.47140452 0cfgp for p2(3p) 2p 4s 1.00000000 2d -0.70710678 2p -0.70710678 0cfgp for p2(1d) 2p 4s 0.00000000 2d 0.70710678 2p -0.52704628 0f2 cave= 0.2400000 p 3 1 4s -0.360000 2 2d 0.000000 3 2p 0.240000 f2(p 3) pc( 3) cave= 0.2400000 time= 0.009 min 0alpha cave= -3.6000000 p 3 1 4s -3.600000 2 2d 2.400000 3 2p -1.600000 alpha pc( 3) cave= -3.6000000 time= 0.009 min 0zeta p 3 1 2d 2.5 0.000000 2 4s 1.5 0.000000 4 2d 1.5 0.000000 0.000000 7 2p 1.5 -1.000000 1.118034 0.000000 8 2p 0.5 0.000000 zeta pc( 8) cave= 0.0000000 time= 0.010 min finished cuvfd calc for p 3 at time= 0.010 min 1 ------------------------------------------------------------------- p 4 3 3 0 0 all terms 0cfp table 4s 2d 2p 3p -0.57735027 0.64549722 -0.50000000 1d 0.00000000 -0.86602540 -0.50000000 1s 0.00000000 0.00000000 1.00000000 0cfgp for p2(1s) 3p 1d 1s 3p -0.23570226 0.00000000 0.00000000 1d 0.00000000 -0.23570226 0.00000000 1s 0.00000000 0.00000000 0.47140452 0cfgp for p2(3p) 3p 1d 1s 3p 0.57735027 -0.52704628 -0.23570226 1d -0.70710678 0.00000000 0.00000000 1s -0.70710678 0.00000000 0.00000000 0cfgp for p2(1d) 3p 1d 1s 3p -0.52704628 0.00000000 0.00000000 1d 0.00000000 0.62360956 -0.23570226 1s 0.00000000 -0.52704628 0.00000000 0f2 cave= 0.4800000 p 4 1 3p -0.120000 2 1d 0.120000 3 1s 0.480000 f2(p 4) pc( 3) cave= 0.4800000 time= 0.013 min 0alpha cave= -3.2000000 p 4 1 3p -1.200000 2 1d 2.800000 3 1s -3.200000 alpha pc( 3) cave= -3.2000000 time= 0.014 min 0zeta p 4 1 3p 2.0 -0.500000 3 1d 2.0 -0.707107 0.000000 4 3p 1.0 0.500000 5 3p 0.0 1.000000 7 1s 0.0 1.414214 0.000000 zeta pc( 7) cave= 0.0000000 time= 0.014 min finished cuvfd calc for p 4 at time= 0.014 min 1 ------------------------------------------------------------------- p 5 1 3 0 0 all terms 0cfp table 3p 1d 1s 2p 0.77459667 0.57735027 0.25819889 0cfgp for p2(1s) 4s 2d 2p 2p 0.00000000 0.00000000 0.25819889 0cfgp for p2(3p) 4s 2d 2p 2p -0.44721360 -0.50000000 -0.38729833 0cfgp for p2(1d) 4s 2d 2p 2p 0.00000000 0.50000000 -0.28867513 0zeta p 5 1 2p 1.5 -0.500000 2 2p 0.5 1.000000 zeta pc( 2) cave= 0.0000000 time= 0.016 min finished cuvfd calc for p 5 at time= 0.016 min 1 ------------------------------------------------------------------- p 6 1 1 0 0 all terms 0cfp table 2p 1s 1.00000000 0cfgp for p2(1s) 3p 1d 1s 1s 0.00000000 0.00000000 0.25819889 0cfgp for p2(3p) 3p 1d 1s 1s 0.77459667 0.00000000 0.00000000 0cfgp for p2(1d) 3p 1d 1s 1s 0.00000000 0.57735027 0.00000000 finished cuvfd calc for p 6 at time= 0.017 min 1 ------------------------------------------------------------------- d 0 1 1 0 0 all terms 0cfp table 1s 1s 1.00000000 finished cuvfd calc for d 0 at time= 0.017 min 1 ------------------------------------------------------------------- d 1 1 1 0 0 all terms 0cfp table 1s 2d 1.00000000 0zeta d 1 1 2d 2.5 1.000000 2 2d 1.5 -1.500000 zeta pc( 2) cave= 0.0000000 time= 0.017 min finished cuvfd calc for d 1 at time= 0.017 min 1 ------------------------------------------------------------------- d 2 5 1 0 0 all terms 0cfp table 2d 3f 1.00000000 3p 1.00000000 1g 1.00000000 1d 1.00000000 1s 1.00000000 0cfgp for d2(1s) 1s 3f 0.00000000 3p 0.00000000 1g 0.00000000 1d 0.00000000 1s 1.00000000 0cfgp for d2(3p) 1s 3f 0.00000000 3p 1.00000000 1g 0.00000000 1d 0.00000000 1s 0.00000000 0cfgp for d2(1d) 1s 3f 0.00000000 3p 0.00000000 1g 0.00000000 1d 1.00000000 1s 0.00000000 0cfgp for d2(3f) 1s 3f 1.00000000 3p 0.00000000 1g 0.00000000 1d 0.00000000 1s 0.00000000 0cfgp for d2(1g) 1s 3f 0.00000000 3p 0.00000000 1g 1.00000000 1d 0.00000000 1s 0.00000000 0f2 cave= 0.0317460 d 2 1 3f -0.131519 2 3p 0.174603 3 1g 0.113379 4 1d -0.029478 5 1s 0.317460 f2(d 2) pc( 5) cave= 0.0317460 time= 0.020 min 0f4 cave= 0.0317460 d 2 1 3f 0.011338 2 3p -0.158730 3 1g 0.034014 4 1d 0.113379 5 1s 0.317460 f4(d 2) pc( 5) cave= 0.0317460 time= 0.021 min 0alpha cave= -10.6666667 d 2 1 3f 1.333333 2 3p -8.666667 3 1g 9.333333 4 1d -4.666667 5 1s -10.666667 alpha pc( 5) cave= -10.6666667 time= 0.021 min 0beta cave= -1.1851852 d 2 1 3f -0.185185 2 3p -0.185185 3 1g 0.481481 4 1d 0.481481 5 1s -1.185185 beta pc( 5) cave= -1.1851852 time= 0.021 min 1 3f -48.888889 2 3p 101.111111 3 1g -8.888889 4 1d 61.111111 5 1s-108.888889 0zeta d 2 1 3f 4.0 1.500000 3 1g 4.0 1.000000 0.000000 4 3f 3.0 -0.500000 5 3f 2.0 -2.000000 7 3p 2.0 0.000000 0.500000 10 1d 2.0 -1.549193 1.449138 0.000000 11 3p 1.0 -0.500000 12 3p 0.0 -1.000000 14 1s 0.0 -2.449490 0.000000 zeta pc( 14) cave= 0.0000000 time= 0.022 min finished cuvfd calc for d 2 at time= 0.023 min *********************************************************************** 0rcg mod 11 eionry= 10.00000 iabg=1 iv=0 ntkev=0 tkev= 5.00 2.00 1.00 0.50 0.20 time= 69.52 1 ------------------------------------------------------------------- 0rcg mod 11 ls coupling nsconf= 3 2 2 3 1 1 iabg=0 iv=0 119 000000000 99.0 99.0 print=44454 500 7 0 0 0 0 k j configuration n par i terms of li(ni) ----- (e unit = 1000.0 cm-1) 1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 4 1 all k vi 3s2 3p2 -130337.379 0.0000 1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 4 1 all k vi 3p4 -129993.306 0.0000 2 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 4 -1 all k vi 3p 3d -130106.201 0.0000 kmin= 0 (1s//ck//1s)= 1.00000000 kmin= 1 (1s//ck//2p)= -1.00000000 kmin= 2 (1s//ck//3d)= 1.00000000 kmin= 0 (2p//ck//2p)= 1.73205081 -1.09544512 kmin= 1 (2p//ck//3d)= -1.41421356 1.13389342 kmin= 0 (3d//ck//3d)= 2.23606798 -1.19522861 1.19522861 0finished lncuv at 0.005 min ********************* * First parity * ********************* 1ls terms 1 1 0.0 0. 1 1 1.0 1. 1 1 1.0 1. 1 1 0.0 0. 1 2 0.0 2. 1 1 0.0 2. 1 1 0.0 0. 1 3 0.0 0. 1 1 0.0 0. 0ls terms (sorted) 1 1 0.0 0. 1 1 1.0 1. 1 1 1.0 1. 1 1 0.0 0. 1 2 0.0 2. 1 1 0.0 2. 1 1 0.0 0. 1 3 0.0 0. 1 1 0.0 0. 1 ------------------------------------------------------------------- 0levels of subshell 1 1 1 1s 0.0 0levels of subshell 1 (sorted) 1 1 1s 0.0 0levels of subshell 2 1 1 3p 0.0 1 1 3p 1.0 1 1 3p 2.0 1 2 1d 2.0 1 3 1s 0.0 0levels of subshell 2 (sorted) 1 1 3p 2.0 1 2 1d 2.0 1 1 3p 1.0 1 1 3p 0.0 1 3 1s 0.0 0levels of subshell 3 1 1 1s 0.0 0levels of subshell 3 (sorted) 1 1 1s 0.0 1ls terms 2 2 0.0 0. 2 4 1.0 1. 2 2 1.0 1. 2 2 0.0 0. 2 5 0.0 2. 2 2 0.0 2. 2 2 0.0 0. 2 6 0.0 0. 2 2 0.0 0. 0ls terms (sorted) 2 2 0.0 0. 2 4 1.0 1. 2 2 1.0 1. 2 2 0.0 0. 2 5 0.0 2. 2 2 0.0 2. 2 2 0.0 0. 2 6 0.0 0. 2 2 0.0 0. 1 ------------------------------------------------------------------- 0levels of subshell 1 2 2 1s 0.0 0levels of subshell 1 (sorted) 2 2 1s 0.0 0levels of subshell 2 2 4 3p 0.0 2 4 3p 1.0 2 4 3p 2.0 2 5 1d 2.0 2 6 1s 0.0 0levels of subshell 2 (sorted) 2 4 3p 2.0 2 5 1d 2.0 2 4 3p 1.0 2 4 3p 0.0 2 6 1s 0.0 0levels of subshell 3 2 2 1s 0.0 0levels of subshell 3 (sorted) 2 2 1s 0.0 maximum subscript values, parity number 1 nalsp(m,i), pscrl(m,i), klsc= 420 m=notott= 6 ntrmk(k), lf(k), klsc= 420 k=ndifft= 6 nalsjp(m,i), pj(m,i), kjp= 150 m=nototj(i)= 2 10 2 2 2 2 2 2 njk(k,i), kjk= 110 k=ndiffj(i)= 2 6 2 2 2 2 2 2 fl(m,i),s(m,i), kls2= 98 mmax=notsx= 6 0ntottj= 0 3 6 0 ntrmk= 1 1 1 1 1 1 0finished plev at 0.008 min ********************************* * Output from PFGD and PRK * ********************************* 1 ------------------------------------------------------------------- 2f2(22) cave= 0.0800000 1 1 (3p) 3p -0.12000 1 2 (1d) 1d 0.12000 1 3 (1s) 1s 0.48000 f2(22) pc( 3) cave= 0.0800000 delt= 0.009 min s 2 p 2 s 0 2zeta 2 cave= 0.0000000 1 1 3p 2.0 0.500000 1 3 1d 2.0 0.707107 0.000000 1 4 3p 1.0 -0.500000 1 5 3p 0.0 -1.000000 1 7 1s 0.0 -1.414214 0.000000 zeta 2 pc( 7) cave= 0.0000000 delt= 0.009 min s 2 p 2 s 0 2f2(22) cave= 0.4800000 2 1 (3p) 3p -0.12000 2 2 (1d) 1d 0.12000 2 3 (1s) 1s 0.48000 f2(22) pc( 3) cave= 0.4800000 delt= 0.010 min s 0 p 4 s 0 2zeta 2 cave= 0.0000000 2 1 3p 2.0 -0.500000 2 3 1d 2.0 -0.707107 0.000000 2 4 3p 1.0 0.500000 2 5 3p 0.0 1.000000 2 7 1s 0.0 1.414214 0.000000 zeta 2 pc( 7) cave= 0.0000000 delt= 0.010 min s 0 p 4 s 0 0 1 21d1122 cave= 0.0000000 conf inter class 2 (1s) 3p (1s) 1d (1s) 1s ( (1s) 3p 0.33333 (1s) 1d 0.33333 (1s) 1s -0.66667 1 21d1122 pc( 3) cave= 0.0000000 iclass= 2 delt= 0.013 min s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0noccx= 3 0 npar= 7 nparj----------- j1= 1 3 1 j1= 2 3 *************************** * Output from CALCFC * *************************** 1 ------------------------------------------------------------------- 0j= 0.0 configuration 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 ------ 1 ( 1 1s) 1s ( 1 3p) 3p ( 1 1s) 3p + 1 ( 1 1s 0.0) 0.0 ( 1 3p 0.0) 0.0 ( 1 1s 0.0) 0.0 ( 1 ( 1 1s) 1s ( 3 1s) 1s ( 1 1s) 1s + 2 ( 1 1s 0.0) 0.0 ( 3 1s 0.0) 0.0 ( 1 1s 0.0) 0.0 ( 2 ( 2 1s) 1s ( 4 3p) 3p ( 2 1s) 3p + 3 ( 2 1s 0.0) 0.0 ( 4 3p 0.0) 0.0 ( 2 1s 0.0) 0.0 ( 2 ( 2 1s) 1s ( 6 1s) 1s ( 2 1s) 1s + 4 ( 2 1s 0.0) 0.0 ( 6 1s 0.0) 0.0 ( 2 1s 0.0) 0.0 ( 0transformation matrix from ls to jj coupling (3p 0.0) (1s 0.0) (3p 0.0) (1s 0.0) 1 2 3 4 1 (3p) 3p 1 1.00000 0.00000 0.00000 0.00000 1 (1s) 1s 2 0.00000 1.00000 0.00000 0.00000 2 (3p) 3p 3 0.00000 0.00000 1.00000 0.00000 2 (1s) 1s 4 0.00000 0.00000 0.00000 1.00000 calcfc, j= 0.0 time= 0.019 min 2 0f2(22) cave= 0.08000 ls coupling j= 0.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1s) 1s (3p) 3p (1s) 1s 1 2 3 4 1: (3p) 3p 1 -0.12000 0.00000 0.00000 0.00000 1: (1s) 1s 2 0.00000 0.48000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 0.00000 0.00000 2: (1s) 1s 4 0.00000 0.00000 0.00000 0.00000 time= 0.021 min 2 0zeta 2 cave= 0.00000 ls coupling j= 0.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1s) 1s (3p) 3p (1s) 1s 1 2 3 4 1: (3p) 3p 1 -1.00000 -1.41421 0.00000 0.00000 1: (1s) 1s 2 -1.41421 0.00000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 0.00000 0.00000 2: (1s) 1s 4 0.00000 0.00000 0.00000 0.00000 time= 0.021 min 2 0f2(22) cave= 0.48000 ls coupling j= 0.0 config 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1s) 1s (3p) 3p (1s) 1s 1 2 3 4 1: (3p) 3p 1 0.00000 0.00000 0.00000 0.00000 1: (1s) 1s 2 0.00000 0.00000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 -0.12000 0.00000 2: (1s) 1s 4 0.00000 0.00000 0.00000 0.48000 time= 0.021 min 2 0zeta 2 cave= 0.00000 ls coupling j= 0.0 config 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1s) 1s (3p) 3p (1s) 1s 1 2 3 4 1: (3p) 3p 1 0.00000 0.00000 0.00000 0.00000 1: (1s) 1s 2 0.00000 0.00000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 1.00000 1.41421 2: (1s) 1s 4 0.00000 0.00000 1.41421 0.00000 time= 0.022 min 2 0 1 21d1122 cave= 0.00000 ls coupling j= 0.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1s) 1s (3p) 3p (1s) 1s 1 2 3 4 1: (3p) 3p 1 0.00000 0.00000 0.33333 0.00000 1: (1s) 1s 2 0.00000 0.00000 0.00000 -0.66667 2: (3p) 3p 3 0.33333 0.00000 0.00000 0.00000 2: (1s) 1s 4 0.00000 -0.66667 0.00000 0.00000 time= 0.023 min time= 0.023 min 1 ------------------------------------------------------------------- 0j= 1.0 configuration 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 ------ 1 ( 1 1s) 1s ( 1 3p) 3p ( 1 1s) 3p + 1 ( 1 1s 0.0) 0.0 ( 1 3p 1.0) 1.0 ( 1 1s 0.0) 1.0 ( 2 ( 2 1s) 1s ( 4 3p) 3p ( 2 1s) 3p + 2 ( 2 1s 0.0) 0.0 ( 4 3p 1.0) 1.0 ( 2 1s 0.0) 1.0 ( 0transformation matrix from ls to jj coupling (3p 1.0) (3p 1.0) 1 2 1 (3p) 3p 1 1.00000 0.00000 2 (3p) 3p 2 0.00000 1.00000 calcfc, j= 1.0 time= 0.023 min 2 0f2(22) cave= 0.08000 ls coupling j= 1.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 0 1 2 (3p) 3p (3p) 3p 1 2 1: (3p) 3p 1 -0.12000 0.00000 2: (3p) 3p 2 0.00000 0.00000 time= 0.024 min 2 0zeta 2 cave= 0.00000 ls coupling j= 1.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 0 1 2 (3p) 3p (3p) 3p 1 2 1: (3p) 3p 1 -0.50000 0.00000 2: (3p) 3p 2 0.00000 0.00000 time= 0.024 min 2 0f2(22) cave= 0.48000 ls coupling j= 1.0 config 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 2 (3p) 3p (3p) 3p 1 2 1: (3p) 3p 1 0.00000 0.00000 2: (3p) 3p 2 0.00000 -0.12000 time= 0.025 min 2 0zeta 2 cave= 0.00000 ls coupling j= 1.0 config 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 2 (3p) 3p (3p) 3p 1 2 1: (3p) 3p 1 0.00000 0.00000 2: (3p) 3p 2 0.00000 0.50000 time= 0.025 min 2 0 1 21d1122 cave= 0.00000 ls coupling j= 1.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 2 (3p) 3p (3p) 3p 1 2 1: (3p) 3p 1 0.00000 0.33333 2: (3p) 3p 2 0.33333 0.00000 time= 0.026 min time= 0.026 min 1 ------------------------------------------------------------------- 0j= 2.0 configuration 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 ------ 1 ( 1 1s) 1s ( 1 3p) 3p ( 1 1s) 3p + 1 ( 1 1s 0.0) 0.0 ( 1 3p 2.0) 2.0 ( 1 1s 0.0) 2.0 ( 1 ( 1 1s) 1s ( 2 1d) 1d ( 1 1s) 1d + 2 ( 1 1s 0.0) 0.0 ( 2 1d 2.0) 2.0 ( 1 1s 0.0) 2.0 ( 2 ( 2 1s) 1s ( 4 3p) 3p ( 2 1s) 3p + 3 ( 2 1s 0.0) 0.0 ( 4 3p 2.0) 2.0 ( 2 1s 0.0) 2.0 ( 2 ( 2 1s) 1s ( 5 1d) 1d ( 2 1s) 1d + 4 ( 2 1s 0.0) 0.0 ( 5 1d 2.0) 2.0 ( 2 1s 0.0) 2.0 ( 0transformation matrix from ls to jj coupling (3p 2.0) (1d 2.0) (3p 2.0) (1d 2.0) 1 2 3 4 1 (3p) 3p 1 1.00000 0.00000 0.00000 0.00000 1 (1d) 1d 2 0.00000 1.00000 0.00000 0.00000 2 (3p) 3p 3 0.00000 0.00000 1.00000 0.00000 2 (1d) 1d 4 0.00000 0.00000 0.00000 1.00000 calcfc, j= 2.0 time= 0.026 min 2 0f2(22) cave= 0.08000 ls coupling j= 2.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1d) 1d (3p) 3p (1d) 1d 1 2 3 4 1: (3p) 3p 1 -0.12000 0.00000 0.00000 0.00000 1: (1d) 1d 2 0.00000 0.12000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 0.00000 time= 0.027 min 2 0zeta 2 cave= 0.00000 ls coupling j= 2.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1d) 1d (3p) 3p (1d) 1d 1 2 3 4 1: (3p) 3p 1 0.50000 0.70711 0.00000 0.00000 1: (1d) 1d 2 0.70711 0.00000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 0.00000 time= 0.028 min 2 0f2(22) cave= 0.48000 ls coupling j= 2.0 config 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1d) 1d (3p) 3p (1d) 1d 1 2 3 4 1: (3p) 3p 1 0.00000 0.00000 0.00000 0.00000 1: (1d) 1d 2 0.00000 0.00000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 -0.12000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 0.12000 time= 0.028 min 2 0zeta 2 cave= 0.00000 ls coupling j= 2.0 config 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1d) 1d (3p) 3p (1d) 1d 1 2 3 4 1: (3p) 3p 1 0.00000 0.00000 0.00000 0.00000 1: (1d) 1d 2 0.00000 0.00000 0.00000 0.00000 2: (3p) 3p 3 0.00000 0.00000 -0.50000 -0.70711 2: (1d) 1d 4 0.00000 0.00000 -0.70711 0.00000 time= 0.029 min 2 0 1 21d1122 cave= 0.00000 ls coupling j= 2.0 config 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 0 1 1 2 2 (3p) 3p (1d) 1d (3p) 3p (1d) 1d 1 2 3 4 1: (3p) 3p 1 0.00000 0.00000 0.33333 0.00000 1: (1d) 1d 2 0.00000 0.00000 0.00000 0.33333 2: (3p) 3p 3 0.33333 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.33333 0.00000 0.00000 time= 0.029 min time= 0.029 min *********************** * Second parity * *********************** 1ls terms 1 1 0.0 0. 1 1 0.5 1. 1 1 0.0 1. 1 1 0.0 0. 1 1 0.5 1. 1 1 0.0 2. 1 1 0.0 0. 1 1 0.5 1. 1 1 0.0 3. 1 1 0.0 0. 1 1 0.5 1. 1 1 1.0 1. 1 1 0.0 0. 1 1 0.5 1. 1 1 1.0 2. 1 1 0.0 0. 1 1 0.5 1. 1 1 1.0 3. 0ls terms (sorted) 1 1 0.0 0. 1 1 0.5 1. 1 1 1.0 3. 1 1 0.0 0. 1 1 0.5 1. 1 1 1.0 2. 1 1 0.0 0. 1 1 0.5 1. 1 1 1.0 1. 1 1 0.0 0. 1 1 0.5 1. 1 1 0.0 3. 1 1 0.0 0. 1 1 0.5 1. 1 1 0.0 2. 1 1 0.0 0. 1 1 0.5 1. 1 1 0.0 1. 1 0levels of subshell 1 1 1 1s 0.0 0levels of subshell 1 (sorted) 1 1 1s 0.0 0levels of subshell 2 1 1 2p 0.5 1 1 2p 1.5 0levels of subshell 2 (sorted) 1 1 2p 1.5 1 1 2p 0.5 0levels of subshell 3 1 1 2d 1.5 1 1 2d 2.5 0levels of subshell 3 (sorted) 1 1 2d 2.5 1 1 2d 1.5 maximum subscript values, parity number 2 nalsp(m,i), pscrl(m,i), klsc= 420 m=notott= 6 ntrmk(k), lf(k), klsc= 420 k=ndifft= 6 nalsjp(m,i), pj(m,i), kjp= 150 m=nototj(i)= 1 2 2 1 1 1 1 1 njk(k,i), kjk= 110 k=ndiffj(i)= 1 2 2 1 1 1 1 1 fl(m,i),s(m,i), kls2= 98 mmax=notsx= 1 0ntottj= 0 6 0 ntrmk= 1 1 1 1 1 1 0finished plev at 0.031 min ************************* * Output from PFGD * ************************* 1 ------------------------------------------------------------------- 2zeta 2 cave= 0.0000000 1 1 2p 1.5 0.500000 1 2 2p 0.5 -1.000000 zeta 2 pc( 2) cave= 0.0000000 delt= 0.031 min s 2 p 1 d 1 2zeta 3 cave= 0.0000000 1 1 2d 2.5 1.000000 1 2 2d 1.5 -1.500000 zeta 3 pc( 2) cave= 0.0000000 delt= 0.032 min s 2 p 1 d 1 2 f2(2,3) 1 1 (1s) 3f 0.05714 1 2 (1s) 3d -0.20000 1 3 (1s) 3p 0.20000 1 4 (1s) 1f 0.05714 1 5 (1s) 1d -0.20000 1 6 (1s) 1p 0.20000 f2(23) pc( 6) cave= 0.0000000 delt= 0.032 min s 2 p 1 d 1 2 g1(2,3) cave= 0.0666667 1 1 (1s) 3f -0.33333 1 2 (1s) 3d 0.26667 1 3 (1s) 3p 0.00000 1 4 (1s) 1f 0.46667 1 5 (1s) 1d -0.13333 1 6 (1s) 1p 0.13333 g1(23) pc( 6) cave= 0.0666667 delt= 0.033 min s 2 p 1 d 1 2 g3(2,3) cave= 0.0428571 1 1 (1s) 3f 0.03061 1 2 (1s) 3d -0.04286 1 3 (1s) 3p -0.21429 1 4 (1s) 1f 0.05510 1 5 (1s) 1d 0.12857 1 6 (1s) 1p 0.30000 g3(23) pc( 6) cave= 0.0428571 delt= 0.034 min s 2 p 1 d 1 . . . *************************** * Output from CALCFC * *************************** 1 ------------------------------------------------------------------- 0j= 1.0 configuration 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 ------ 1 ( 1 1s) 1s ( 1 2p) 2p ( 1 2d) 3d + 1 ( 1 1s 0.0) 0.0 ( 1 2p 1.5) 1.5 ( 1 2d 2.5) 1.0 ( 1 ( 1 1s) 1s ( 1 2p) 2p ( 1 2d) 3p + 2 ( 1 1s 0.0) 0.0 ( 1 2p 1.5) 1.5 ( 1 2d 1.5) 1.0 ( 1 ( 1 1s) 1s ( 1 2p) 2p ( 1 2d) 1p + 3 ( 1 1s 0.0) 0.0 ( 1 2p 0.5) 0.5 ( 1 2d 1.5) 1.0 ( 0transformation matrix from ls to jj coupling (2p 1.5) (2p 1.5) (2p 0.5) 1 2 3 1 (2p) 3d 1 -0.31623 -0.63246 0.70711 1 (2p) 3p 2 -0.54772 0.73030 0.40825 1 (2p) 1p 3 0.77460 0.25820 0.57735 calcfc, j= 1.0 time= 0.041 min 2 0zeta 2 cave= 0.00000 ls coupling j= 1.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (2p) 3d 1 -0.25000 -0.43301 -0.61237 1: (2p) 3p 2 -0.43301 0.25000 -0.35355 1: (2p) 1p 3 -0.61237 -0.35355 0.00000 time= 0.042 min 2 0zeta 3 cave= 0.00000 ls coupling j= 1.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (2p) 3d 1 -1.25000 0.43301 -0.61237 1: (2p) 3p 2 0.43301 -0.75000 -1.06066 1: (2p) 1p 3 -0.61237 -1.06066 0.00000 time= 0.043 min 2 0f2(23) cave= 0.00000 ls coupling j= 1.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (2p) 3d 1 -0.20000 0.00000 0.00000 1: (2p) 3p 2 0.00000 0.20000 0.00000 1: (2p) 1p 3 0.00000 0.00000 0.20000 time= 0.043 min 2 0g1(23) cave= 0.06667 ls coupling j= 1.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (2p) 3d 1 0.26667 0.00000 0.00000 1: (2p) 3p 2 0.00000 0.00000 0.00000 1: (2p) 1p 3 0.00000 0.00000 0.13333 time= 0.043 min 2 0g3(23) cave= 0.04286 ls coupling j= 1.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (2p) 3d 1 -0.04286 0.00000 0.00000 1: (2p) 3p 2 0.00000 -0.21429 0.00000 1: (2p) 1p 3 0.00000 0.00000 0.30000 time= 0.044 min time= 0.044 min 1 ------------------------------------------------------------------- 0j= 2.0 configuration 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 ------ 1 ( 1 1s) 1s ( 1 2p) 2p ( 1 2d) 3f + 1 ( 1 1s 0.0) 0.0 ( 1 2p 1.5) 1.5 ( 1 2d 2.5) 2.0 ( 1 ( 1 1s) 1s ( 1 2p) 2p ( 1 2d) 3d + 2 ( 1 1s 0.0) 0.0 ( 1 2p 1.5) 1.5 ( 1 2d 1.5) 2.0 ( 1 ( 1 1s) 1s ( 1 2p) 2p ( 1 2d) 3p + 3 ( 1 1s 0.0) 0.0 ( 1 2p 0.5) 0.5 ( 1 2d 2.5) 2.0 ( 1 ( 1 1s) 1s ( 1 2p) 2p ( 1 2d) 1d + 4 ( 1 1s 0.0) 0.0 ( 1 2p 0.5) 0.5 ( 1 2d 1.5) 2.0 ( 0transformation matrix from ls to jj coupling (2p 1.5) (2p 1.5) (2p 0.5) (2p 0.5) 1 2 3 4 1 (2p) 3f 1 -0.18856 -0.43205 0.17638 0.86410 1 (2p) 3d 2 -0.27889 0.73030 0.59628 0.18257 1 (2p) 3p 3 0.64807 -0.28284 0.69282 -0.14142 1 (2p) 1d 4 0.68313 0.44721 -0.36515 0.44721 calcfc, j= 2.0 time= 0.045 min 2 0zeta 2 cave= 0.00000 ls coupling j= 2.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (2p) 3f 1 -0.66667 -0.39441 0.00000 -0.48305 1: (2p) 3d 2 -0.39441 -0.08333 -0.58095 0.20412 1: (2p) 3p 3 0.00000 -0.58095 -0.25000 0.47434 1: (2p) 1d 4 -0.48305 0.20412 0.47434 0.00000 time= 0.047 min 2 0zeta 3 cave= 0.00000 ls coupling j= 2.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (2p) 3f 1 -1.33333 0.39441 0.00000 -0.48305 1: (2p) 3d 2 0.39441 -0.41667 0.58095 -1.02062 1: (2p) 3p 3 0.00000 0.58095 0.75000 0.47434 1: (2p) 1d 4 -0.48305 -1.02062 0.47434 0.00000 time= 0.047 min 2 0f2(23) cave= 0.00000 ls coupling j= 2.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (2p) 3f 1 0.05714 0.00000 0.00000 0.00000 1: (2p) 3d 2 0.00000 -0.20000 0.00000 0.00000 1: (2p) 3p 3 0.00000 0.00000 0.20000 0.00000 1: (2p) 1d 4 0.00000 0.00000 0.00000 -0.20000 time= 0.048 min 2 0g1(23) cave= 0.06667 ls coupling j= 2.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (2p) 3f 1 -0.33333 0.00000 0.00000 0.00000 1: (2p) 3d 2 0.00000 0.26667 0.00000 0.00000 1: (2p) 3p 3 0.00000 0.00000 0.00000 0.00000 1: (2p) 1d 4 0.00000 0.00000 0.00000 -0.13333 time= 0.048 min 2 0g3(23) cave= 0.04286 ls coupling j= 2.0 config 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (2p) 3f 1 0.03061 0.00000 0.00000 0.00000 1: (2p) 3d 2 0.00000 -0.04286 0.00000 0.00000 1: (2p) 3p 3 0.00000 0.00000 -0.21429 0.00000 1: (2p) 1d 4 0.00000 0.00000 0.00000 0.12857 time= 0.048 min time= 0.048 min 1 ------------------------------------------------------------------- . . . 2 mup mx 1 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 0.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl mup mx 1 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 0.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (3p) 3p 1 0.70711 0.40825 0.00000 1: (1s) 1s 2 0.00000 0.00000 0.81650 2: (3p) 3p 3 0.00000 0.00000 0.00000 2: (1s) 1s 4 0.00000 0.00000 0.00000 0 mup mx 2 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 0.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl mup mx 2 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 0.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (3p) 3p 1 0.50000 0.16667 0.00000 1: (1s) 1s 2 0.00000 0.00000 0.66667 2: (3p) 3p 3 0.00000 0.00000 0.00000 2: (1s) 1s 4 0.00000 0.00000 0.00000 time= 0.059 min *************************** * Output from MUPOLE * *************************** 2 mup mx 1 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 0.0 ls cpl mup mx 1 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 0.0 ls cpl 0 1 (2p) 3p 1 1: (3p) 3p 1 -0.40825 2: (3p) 3p 2 0.00000 0 mup mx 2 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 0.0 ls cpl mup mx 2 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 0.0 ls cpl 0 1 (2p) 3p 1 1: (3p) 3p 1 0.16667 2: (3p) 3p 2 0.00000 time= 0.061 min 2 mup mx 1 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl mup mx 1 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (3p) 3p 1 0.61237 -0.35355 0.00000 2: (3p) 3p 2 0.00000 0.00000 0.00000 0 mup mx 2 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl mup mx 2 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (3p) 3p 1 0.37500 0.12500 0.00000 2: (3p) 3p 2 0.00000 0.00000 0.00000 time= 0.062 min 2 mup mx 1 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl mup mx 1 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (3p) 3p 1 0.00000 1.06066 0.45644 0.00000 2: (3p) 3p 2 0.00000 0.00000 0.00000 0.00000 0 mup mx 2 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl mup mx 2 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 1.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (3p) 3p 1 0.00000 1.12500 0.20833 0.00000 2: (3p) 3p 2 0.00000 0.00000 0.00000 0.00000 time= 0.063 min 2 mup mx 1 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl mup mx 1 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (3p) 3p 1 0.15811 -0.45644 0.00000 1: (1d) 1d 2 0.00000 0.00000 0.18257 2: (3p) 3p 3 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 0 mup mx 2 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl mup mx 2 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 1.0 ls cpl 0 1 1 1 (2p) 3d (2p) 3p (2p) 1p 1 2 3 1: (3p) 3p 1 0.02500 0.20833 0.00000 1: (1d) 1d 2 0.00000 0.00000 0.03333 2: (3p) 3p 3 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 time= 0.066 min 2 mup mx 1 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl mup mx 1 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (3p) 3p 1 0.00000 0.61237 -0.79057 0.00000 1: (1d) 1d 2 0.00000 0.00000 0.00000 -0.70711 2: (3p) 3p 3 0.00000 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 0.00000 0 mup mx 2 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl mup mx 2 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 2.0 ls cpl 0 1 1 1 1 (2p) 3f (2p) 3d (2p) 3p (2p) 1d 1 2 3 4 1: (3p) 3p 1 0.00000 0.37500 0.62500 0.00000 1: (1d) 1d 2 0.00000 0.00000 0.00000 0.50000 2: (3p) 3p 3 0.00000 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 0.00000 time= 0.067 min 2 mup mx 1 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 3.0 ls cpl mup mx 1 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 3.0 ls cpl 0 1 1 1 (2p) 3f (2p) 3d (2p) 1f 1 2 3 1: (3p) 3p 1 0.00000 1.44914 0.00000 1: (1d) 1d 2 0.00000 0.00000 1.67332 2: (3p) 3p 3 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 0 mup mx 2 ii=1 1 s 2 p 2 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 1 s 2 p 1 d 1 s 0 s 0 s 0 s 0 s 0 jp= 3.0 ls cpl mup mx 2 ii=1 2 s 0 p 4 s 0 s 0 s 0 s 0 s 0 s 0 j= 2.0 --- 2 s 0 s 0 s 0 s 0 s 0 s 0 s 0 s 0 jp= 3.0 ls cpl 0 1 1 1 (2p) 3f (2p) 3d (2p) 1f 1 2 3 1: (3p) 3p 1 0.00000 2.10000 0.00000 1: (1d) 1d 2 0.00000 0.00000 2.80000 2: (3p) 3p 3 0.00000 0.00000 0.00000 2: (1d) 1d 4 0.00000 0.00000 0.00000 time= 0.068 min 0sums21,sums20= 10.00000 10.00000 ssopi2= 10.00000 10.000 0.000 1 -------------------------------------------------------------------