3
$\begingroup$

I was given a file containing computed data for the 3D electron density. I'm supposed to use gradient method to find maxima of electron density. I do not understand how these values represent the electron density, there seems to be 5 columns of data, however since there's 23436 values, these can't be evenly separated into 5 categories. Does anyone understand how to interpret these values so that I can use gradient method?

Total SCF Density                          R   N=       23436
  7.53710096E-01  1.30487351E+00  2.27925606E+00  4.37164331E-01  7.71062120E-01
  2.69049242E-01 -1.74000356E-01 -4.01322199E-01 -1.88432410E-01  6.03254492E-01
  4.84199909E-02  1.08019789E-01  5.27932031E-02 -1.72109352E-01  2.52445599E-01
  2.25106740E-02  5.04502363E-02  2.54241272E-02 -1.02459587E-01  1.39174445E-01
  1.16611165E-01 -2.77410219E-20 -7.03378933E-20 -7.31963902E-22 -4.71788885E-20
 -6.66786760E-20  7.17294149E-20  1.21517942E-01 -6.69727513E-20 -1.69810696E-19
 -1.76711718E-21 -1.13899913E-19 -1.60976564E-19  1.73170126E-19 -1.66978126E-31
  1.21517942E-01 -3.62436215E-03 -9.18963977E-03 -9.56310215E-05 -6.16391777E-03
 -8.71156334E-03  9.37144194E-03 -2.93728981E-20 -7.09124489E-20  1.17680375E-01
 -1.21527449E-19 -3.03747039E-19 -1.17531552E-20 -1.55769158E-19 -1.81883741E-19
  3.10102529E-19  4.31184147E-01 -7.37631169E-31 -1.27023864E-19  1.53322732E+00
 -2.93393216E-19 -7.33310221E-19 -2.83746268E-20 -3.76060014E-19 -4.39106193E-19
  7.48653730E-19 -7.34549681E-31  4.31184147E-01 -3.06662735E-19 -3.11384353E-30
  1.53322732E+00 -1.58775509E-02 -3.96845247E-02 -1.53554873E-03 -2.03512272E-02
 -2.37630952E-02  4.05148690E-02 -1.27023864E-19 -3.06662735E-19  4.14588490E-01
 -5.42788920E-19 -1.31040837E-18  1.46231200E+00  1.25950982E-20  2.19965268E-20
  1.52953449E-20 -8.94555687E-20 -1.91482225E-19  2.02663774E-21  1.48080107E-01
  5.28667770E-31  4.08107247E-20  5.18084033E-01  1.68095166E-30  1.47410440E-19
  1.97330546E-01  3.04072568E-20  5.31043132E-20  3.69262291E-20 -2.15964847E-19
 -4.62278986E-19  4.89273631E-21  5.27897398E-31  1.48080107E-01  9.85258051E-20
  1.68095166E-30  5.18084033E-01  3.55880282E-19  1.60526261E-30  1.97330546E-01
  1.64554850E-03  2.87384435E-03  1.99833551E-03 -1.16873624E-02 -2.50171364E-02
  2.64780048E-04  4.08107247E-20  9.85258051E-20  1.53412025E-01  1.47410440E-19
  3.55880282E-19  5.37343195E-01  6.66518682E-20  1.60911844E-19  2.06038607E-01
 -1.78973045E-19 -3.86758003E-19 -2.03116522E-19  7.14546403E-19 -6.02909045E-19
 -4.15079431E-19 -2.06122510E-02 -1.22385626E-30  1.59700595E-19 -8.42952817E-02
 -3.50894806E-30  5.98630385E-19 -3.32835582E-03 -2.67936578E-30  1.15656106E-19
  1.49533724E-01 -4.32079152E-19 -9.33716416E-19 -4.90366663E-19  1.72506762E-18
 -1.45555119E-18 -1.00209039E-18 -1.22375996E-30 -2.06122510E-02  3.85551343E-19
 -3.50817769E-30 -8.42952817E-02  1.44522159E-18 -2.67938985E-30 -3.32835582E-03
  2.79218541E-19 -3.91108223E-29  1.49533724E-01 -2.33828131E-02 -5.05299002E-02
 -2.65371564E-02  9.33554267E-02 -7.87700154E-02 -5.42300923E-02  1.59700595E-19
  3.85551343E-19  2.52618212E-04  5.98630385E-19  1.44522159E-18 -6.08427289E-03
  1.15656106E-19  2.79218541E-19  1.17821046E-02 -5.64165018E-19 -1.36201484E-18
  7.58256127E-02 -7.80693294E-21 -2.01269478E-20 -9.77441063E-21  2.45857952E-19
 -4.91685314E-19 -5.54762891E-19  3.52822261E-03 -1.44039097E-30 -1.05078329E-19
  1.60364319E-02 -5.22711831E-30 -4.49517571E-19 -5.06602218E-03 -1.24153870E-30
  9.55821017E-21  2.88479798E-02 -6.02594591E-30  1.88494844E-19  3.30085209E-02
 -1.88476034E-20 -4.85907503E-20 -2.35975147E-20  5.93553603E-19 -1.18703335E-18
 -1.33931610E-18 -1.44036689E-30  3.52822261E-03 -2.53681527E-19 -5.22721461E-30
  1.60364319E-02 -1.08523142E-18 -1.24151463E-30 -5.06602218E-03  2.30755606E-20
 -6.02556072E-30  2.88479798E-02  4.55066808E-19 -4.05206031E-30  3.30085209E-02
 -1.01997512E-03 -2.62958402E-03 -1.27702592E-03  3.21213205E-02 -6.42386444E-02
 -7.24797245E-02 -1.05078329E-19 -2.53681527E-19 -1.02002521E-02 -4.49517571E-19
 -1.08523142E-18 -4.26930004E-02  9.55821017E-21  2.30755606E-20 -3.81724283E-03
  1.88494844E-19  4.55066808E-19  5.34748151E-02  2.69336227E-19  6.50235173E-19
  6.81972761E-02 -6.10592940E-02 -1.52925680E-01 -1.58067646E-02  8.43531633E-02
  1.57659833E-02 -4.84678665E-03  1.50486400E-19  3.63306308E-19  3.24723927E-02
  6.40192094E-19  1.54556044E-18  1.38527701E-01 -1.24857059E-19 -3.01431605E-19
 -9.60753228E-03  6.66323405E-19  1.60864700E-18 -4.37661898E-02  2.60638213E-19
  6.29236309E-19  1.44574406E-02  6.96985476E-01 -8.09474692E-19 -2.02736487E-18
 -2.09553289E-19  1.11828595E-18  2.09012644E-19 -6.42547738E-20  7.39664059E-03
 -2.19954874E-31  3.73878494E-19  3.16888269E-02 -9.23740975E-31  1.59394049E-18
  3.87115193E-03  1.34207221E-31 -1.56998847E-19 -7.55297047E-02  1.21408975E-29
 -2.10914620E-21 -1.13131322E-02 -1.57131870E-30  2.78256238E-19 -7.80525707E-20
  7.02873041E-01 -1.95424478E-18 -4.89449177E-18 -5.05906391E-19  2.69978112E-18
  5.04601161E-19 -1.55124746E-19 -2.19899277E-31  7.39664059E-03  9.02622530E-19
 -9.23296200E-31  3.16888269E-02  3.84811275E-18  1.34235020E-31  3.87115193E-03
 -3.79028745E-19  1.21413423E-29 -7.55297047E-02 -5.09192936E-21 -1.57120751E-30
 -1.13131322E-02  6.71769984E-19 -1.88435575E-19 -1.65578617E-30  7.02873041E-01
  0.00000000E+00  6.93889390E-18  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  5.66142014E-20 -1.36678773E-19  0.00000000E+00  2.42547628E-19
 -5.85561772E-19 -6.93889390E-18  2.96299614E-20 -7.15330547E-20  4.33680869E-19
 -5.78107569E-19  1.39567513E-18  3.46944695E-18 -8.65911947E-20  2.09049637E-19
  0.00000000E+00  5.55111512E-17  2.20673880E-18 -5.32753874E-18  4.14562805E-01
  5.31839071E-31  1.46653262E-30  1.18236343E-30 -9.61941542E-30 -4.73440878E-29
  3.98514866E-29  1.36678773E-19  5.66142014E-20  5.71535192E-32  5.85561772E-19
  2.42547628E-19  1.13083909E-31  7.15330547E-20  2.96299614E-20  1.13716322E-30
 -1.39567513E-18 -5.78107569E-19  3.11683771E-29 -2.09049637E-19 -8.65911947E-20
 -1.70438410E-29  1.56599146E-30 -1.66546738E-18 -6.89859177E-19  2.93463551E-17
  7.93003083E-01 -4.79354733E-03 -1.51770375E-02  6.90021685E-03 -3.89353345E-03
 -1.01111234E-02 -2.44520624E-02 -2.37396082E-20 -5.73124841E-20  5.75952790E-03
 -8.42920789E-20 -2.03499080E-19  2.48227113E-02 -6.21529418E-20 -1.50050475E-19
 -3.29934154E-03  5.09135443E-19  1.22916169E-18 -1.39044108E-02  2.59708521E-19
  6.26991834E-19  1.87103724E-02  1.86659680E-01 -7.89914135E-19 -1.90702142E-18
 -6.93889390E-18 -5.57646631E-30  6.16776520E-02 -6.35489700E-20 -2.01204878E-19
  9.14774891E-20 -5.16173146E-20 -1.34045088E-19 -3.24165649E-19  5.11596175E-03
  1.00172940E-30  3.71973698E-20  2.06896149E-02  3.43229678E-30  1.70720221E-19
  2.78336813E-03  1.45004121E-30 -6.50440172E-20 -4.64321906E-02  1.01582597E-29
  1.71060537E-19 -8.78757348E-03 -2.34896516E-30  3.15307432E-19 -7.89914135E-19
  2.46243506E-01  1.08134547E-30  4.77540655E-19 -1.41960497E-18 -4.79408276E-19
  9.78397843E-02 -1.53420785E-19 -4.85751544E-19  2.20846195E-19 -1.24615221E-19
 -3.23613470E-19 -7.82605107E-19  1.00172940E-30  5.11596175E-03  8.98023945E-20
  3.43207439E-30  2.06896149E-02  4.12155072E-19  1.45002731E-30  2.78336813E-03
 -1.57030149E-19  1.01587045E-29 -4.64321906E-02  4.12976668E-19 -2.34896516E-30
 -8.78757348E-03  7.61219479E-19 -1.90702142E-18  1.08134547E-30  2.46243506E-01
 -1.15288513E-18 -5.88019633E-19 -1.15739396E-18 -4.98815856E-31  9.78397843E-02
  4.33680869E-19  0.00000000E+00  0.00000000E+00  4.33680869E-19 -4.33680869E-19
  0.00000000E+00  3.91577887E-20 -9.45352645E-20  4.33680869E-19  1.58359192E-19
 -3.82312909E-19  1.73472348E-18  2.13040179E-20 -5.14324490E-20  3.25260652E-19
 -3.55393960E-19  8.57996917E-19  0.00000000E+00 -6.72604608E-20  1.62381117E-19
 -8.67361738E-19 -1.38777878E-17  4.77540655E-19 -1.15288513E-18  1.83852860E-01
  1.07955301E-17  0.00000000E+00  3.81356104E-20 -9.20675079E-20  9.28573701E-02
  6.30943162E-30  1.36407743E-29  6.75684694E-30 -1.88430719E-29 -5.79443074E-29
 -4.87646558E-30  9.45352645E-20  3.91577887E-20  7.49733388E-31  3.82312909E-19
  1.58359192E-19  2.75056871E-30  5.14324490E-20  2.13040179E-20  8.14192676E-31
 -8.57996917E-19 -3.55393960E-19  2.76329134E-29 -1.62381117E-19 -6.72604608E-20
  4.36714321E-30  3.45366545E-30 -1.41960497E-18 -5.88019633E-19  1.07955301E-17
  3.23068221E-01 -3.10144017E-30 -6.53052826E-19 -2.70503338E-19  3.12691931E-18
  1.33181022E-01 -6.43558112E-03 -1.44720926E-02 -6.96622263E-03  1.59350705E-02
 -7.06967589E-03 -2.57792751E-04 -2.17840235E-20 -5.25912850E-20  1.66405206E-03
 -8.38544002E-20 -2.02442430E-19  7.12450730E-03 -1.05326060E-21 -2.54279603E-21
  5.94490397E-04  3.20598629E-19  7.73993557E-19 -1.35174586E-02  7.53984940E-20
  1.82028067E-19 -1.19855830E-02  4.61101419E-04  3.12511460E-19  7.54469406E-19
  0.00000000E+00  7.97181543E-31  1.14598770E-03 -7.35998077E-20 -1.77685654E-19
 -7.22801448E-20 -3.66655169E-30  6.97291776E-03 -8.53177248E-20 -1.91859289E-19
 -9.23525403E-20  2.11254265E-19 -9.37240399E-20 -3.41760760E-21  2.60392643E-03
  1.27037318E-30  2.13009161E-21  1.04385376E-02  4.45794670E-30  1.45539397E-20
  4.22677442E-04  1.46802982E-30  4.64608133E-21 -3.19873077E-02  8.48201591E-30
  6.56286890E-20 -1.26072455E-02 -5.49713445E-32 -6.23987635E-20  3.12511460E-19
 -2.31118766E-02 -4.82862736E-31  4.07895515E-19 -2.57387291E-19 -7.35998077E-20
  6.69767739E-03 -7.63109617E-31  3.47055375E-19  1.22025980E-19 -2.72839782E-19
  2.75534308E-02 -2.05975208E-19 -4.63189297E-19 -2.22958755E-19  5.10012913E-19
 -2.26269848E-19 -8.25083462E-21  1.27034538E-30  2.60392643E-03  5.14249606E-21
  4.45789110E-30  1.04385376E-02  3.51363187E-20  1.46802982E-30  4.22677442E-04
  1.12166326E-20  8.48179352E-30 -3.19873077E-02  1.58441671E-19 -5.49713445E-32
 -1.26072455E-02 -1.50643941E-19  7.54469406E-19 -4.82862736E-31 -2.31118766E-02
 -9.84746885E-19 -1.06613307E-19 -1.77685654E-19 -7.63141716E-31  6.69767739E-03
 -8.37865794E-19  5.05448161E-20 -6.58693502E-19  3.27022905E-31  2.75534308E-02
 -4.33680869E-19  0.00000000E+00 -8.67361738E-19  0.00000000E+00 -4.33680869E-19
  0.00000000E+00  1.99305636E-20 -4.81166369E-20 -5.42101086E-20  7.98970107E-20
 -1.92888447E-19  8.67361738E-19  3.23519110E-21 -7.81044224E-21  0.00000000E+00
 -2.44832212E-19  5.91077247E-19  0.00000000E+00 -9.64963929E-20  2.32962901E-19
  8.67361738E-19  0.00000000E+00  4.07895515E-19 -9.84746885E-19 -7.64033910E-02
  5.21265246E-18 -1.95156391E-18  3.47055375E-19 -8.37865794E-19 -3.86450779E-02
  3.00404275E-18  4.33680869E-19  2.58961476E-20 -6.25188308E-20  2.41701014E-02
  1.08630952E-30  2.85311702E-30  8.40067778E-32 -1.34141200E-30  3.49818525E-29
  4.29262373E-30  4.81166369E-20  1.99305636E-20  1.63897654E-31  1.92888447E-19
  7.98970107E-20  6.35256085E-31  7.81044224E-21  3.23519110E-21 -5.28169682E-33
 -5.91077247E-19 -2.44832212E-19 -1.72932414E-29 -2.32962901E-19 -9.64963929E-20
 -3.69791053E-30 -7.83206369E-31 -2.57387291E-19 -1.06613307E-19  5.21265246E-18
 -9.18285717E-03  1.32955014E-30  1.22025980E-19  5.05448161E-20  3.00404275E-18
  9.40014753E-05  2.14367999E-30  2.73032585E-19  1.13093800E-19 -8.83427136E-19
  1.27777356E-02  2.24939028E-02  5.39277001E-02  2.02630464E-02 -6.46553353E-02
 -4.76375254E-02 -2.07544177E-02 -1.82652617E-20 -4.40962425E-20 -2.38635488E-03
 -1.04554784E-19 -2.52417577E-19 -1.36600736E-02  5.50254987E-20  1.32843305E-19
  7.18907671E-03  1.78800676E-19  4.31663018E-19  2.33602931E-02  1.07152457E-19
  2.58688915E-19  1.39994594E-02 -1.09512200E-01 -1.45182410E-18 -3.50501342E-18
 -6.93889390E-18  1.32209211E-31 -2.14084991E-02 -2.83816550E-19 -6.85193764E-19
  2.60208521E-18 -2.75507205E-30 -3.38583454E-03 -4.48866534E-20 -1.08365967E-19
  0.00000000E+00 -8.67009644E-31  7.53710096E-01  5.39277001E-02  1.29459162E-01
  4.66344308E-02 -1.51324321E-01 -1.03830980E-01 -4.73425901E-02 -4.80453190E-20
 -1.15991661E-19 -6.27711684E-03 -2.67948416E-19 -6.46884701E-19 -3.50074378E-02
  1.35946506E-19  3.28203900E-19  1.77613995E-02  3.89973358E-19  9.41478970E-19
  5.09499860E-02  2.41472380E-19  5.82965896E-19  3.15483459E-02 -2.61314667E-01
 -3.46429831E-18 -8.36355597E-18  0.00000000E+00  2.46316101E-30 -5.09260468E-02
 -6.75136302E-19 -1.62992322E-18 -1.73472348E-18 -4.26244052E-30 -7.14654098E-03
 -9.47430551E-20 -2.28729968E-19 -8.67361738E-19 -2.04056967E-30  1.30487351E+00
  2.27925606E+00  2.02630464E-02  4.66344308E-02  1.72390505E-02 -5.18538551E-02
 -5.01171984E-02 -2.13361633E-02 -6.16181904E-20 -1.48759471E-19 -8.05041132E-03
 -2.50348934E-19 -6.04395793E-19 -3.27080670E-02 -9.58551397E-21 -2.31414778E-20
 -1.25234658E-03  1.73287251E-19  4.18352433E-19  2.26399646E-02  1.02085237E-19
  2.46455563E-19  1.33374275E-02 -7.79217789E-02 -1.03302387E-18 -2.49394023E-18
 -6.93889390E-18 -7.53720374E-30 -1.37262454E-02 -1.81971450E-19 -4.39317941E-19
  0.00000000E+00 -7.14240386E-30 -2.73342599E-03 -3.62375491E-20 -8.74851824E-20
  1.08420217E-19  5.02998227E-31  4.37164331E-01  7.71062120E-01  2.69049242E-01
 -6.46553353E-02 -1.51324321E-01 -5.18538551E-02  1.67034589E-01  1.66380160E-01
  8.57731194E-02  1.51034216E-19  3.64628853E-19  1.97326075E-02  6.49410350E-19
  1.56781527E-18  8.48454069E-02 -6.56167396E-20 -1.58412823E-19 -8.57282144E-03
 -3.97885150E-19 -9.60579724E-19 -5.19836609E-02 -3.23786151E-19 -7.81688917E-19
 -4.23026330E-02  2.42302089E-01  3.21224495E-18  7.75504532E-18 -1.38777878E-17
  1.78636994E-29  3.16475209E-02  4.19557213E-19  1.01290071E-18  0.00000000E+00
  1.56467210E-29  3.27660413E-04  4.34385651E-21  1.04869973E-20  0.00000000E+00
 -4.52981948E-31 -1.74000356E-01 -4.01322199E-01 -1.88432410E-01  6.03254492E-01
 -4.76375254E-02 -1.03830980E-01 -5.01171984E-02  1.66380160E-01 -2.36799765E-01
 -1.46502416E-01  3.12046220E-20  7.53346217E-20  4.07688121E-03  3.53588366E-20
  8.53637828E-20  4.61962898E-03  1.74994219E-19  4.22473417E-19  2.28629798E-02
  8.08039980E-19  1.95078108E-18  1.05570355E-01  6.90689748E-19  1.66747256E-18
  9.02385567E-02 -1.94745328E-02 -2.58177591E-19 -6.23295842E-19  0.00000000E+00
  2.76489462E-29  9.43899697E-03  1.25134581E-19  3.02101602E-19 -8.67361738E-19
  4.78238257E-29 -4.65884221E-03 -6.17631586E-20 -1.49109455E-19  0.00000000E+00
 -3.39902104E-29  4.84199909E-02  1.08019789E-01  5.27932031E-02 -1.72109352E-01
  2.52445599E-01 -2.07544177E-02 -4.73425901E-02 -2.13361633E-02  8.57731194E-02
 -1.46502416E-01 -1.11118456E-01 -3.66668249E-20 -8.85215460E-20 -4.79051755E-03
 -1.67642186E-19 -4.04724039E-19 -2.19024373E-02  1.41384129E-20  3.41331482E-20
  1.84718244E-03  2.80228916E-19  6.76532448E-19  3.66118839E-02  4.47552022E-19
  1.08048616E-18  5.84726336E-02  3.62295819E-02  4.80302469E-19  1.15955273E-18
  3.46944695E-18 -3.53963754E-29  3.38999356E-02  4.49417903E-19  1.08499080E-18
  0.00000000E+00  7.63046739E-30  5.94266727E-03  7.87830720E-20  1.90199161E-19
  0.00000000E+00 -4.27228811E-30  2.25106740E-02  5.04502363E-02  2.54241272E-02
 -1.02459587E-01  1.39174445E-01  1.16611165E-01  1.82652617E-20  4.80453190E-20
  6.16181904E-20 -1.51034216E-19 -3.12046220E-20  3.66668249E-20  3.40176166E-04
  1.47793306E-31  2.80058194E-20  1.88944604E-03  6.58938875E-31  9.52101444E-20
 -9.75996184E-04 -5.25718690E-31  3.38248747E-20  4.43705854E-03  4.48893946E-30
  1.01946592E-19  2.66375889E-03  1.13766487E-30  2.00626803E-21 -5.97359286E-19
  2.77434980E-02 -1.90530263E-31  2.12349913E-19  5.12658039E-19 -2.64522915E-19
  1.05201767E-02 -1.79535994E-31  8.05218797E-20  1.94397014E-19  2.93773905E-20
 -5.10750197E-03 -9.97636083E-31 -3.90930372E-20 -9.43789405E-20  2.77410219E-20
  7.03378933E-20  7.31963902E-22  4.71788885E-20  6.66786760E-20 -7.17294149E-20
  1.21517942E-01  4.40962425E-20  1.15991661E-19  1.48759471E-19 -3.64628853E-19
 -7.53346217E-20  8.85215460E-20  1.47793306E-31  3.40176166E-04  6.76120290E-20
  6.58938875E-31  1.88944604E-03  2.29857622E-19 -5.25718690E-31 -9.75996184E-04
  8.16604712E-20  4.48893946E-30  4.43705854E-03  2.46120845E-19  1.13766487E-30
  2.66375889E-03  4.84355949E-21 -1.44215289E-18 -1.90530263E-31  2.77434980E-02
 -5.12658039E-19  2.12349913E-19 -6.38614809E-19 -1.79480397E-31  1.05201767E-02
 -1.94397014E-19  8.05218797E-20  7.09232946E-20 -9.97636083E-31 -5.10750197E-03
  9.43789405E-20 -3.90930372E-20  6.69727513E-20  1.69810696E-19  1.76711718E-21
  1.13899913E-19  1.60976564E-19 -1.73170126E-19 -1.66978126E-31  1.21517942E-01
  2.38635488E-03  6.27711684E-03  8.05041132E-03 -1.97326075E-02 -4.07688121E-03
  4.79051755E-03  2.80058194E-20  6.76120290E-20  3.99913408E-03  9.52101444E-20
  2.29857622E-19  1.43286433E-02  3.38248747E-20  8.16604712E-20  3.44322081E-03
  1.01946592E-19  2.46120845E-19  1.77563721E-02  2.00626803E-21  4.84355949E-21
  2.92587764E-03 -2.99917918E-02 -6.09956809E-19 -1.47256600E-18  3.46944695E-18
 -1.44523904E-31 -1.63384157E-02 -2.97123369E-19 -7.17319268E-19  0.00000000E+00
  1.06649968E-30 -5.00829935E-03 -2.73029414E-20 -6.59151313E-20  0.00000000E+00
  4.64705925E-31  3.62436215E-03  9.18963977E-03  9.56310215E-05  6.16391777E-03
  8.71156334E-03 -9.37144194E-03 -2.93728981E-20 -7.09124489E-20  1.17680375E-01
  1.04554784E-19  2.67948416E-19  2.50348934E-19 -6.49410350E-19 -3.53588366E-20
  1.67642186E-19  1.88944604E-03  6.58938875E-31  9.52101444E-20  9.80119947E-03
  2.79645028E-30  3.10451531E-19 -4.12882570E-03 -1.64101870E-30  1.40829549E-19
  1.50479796E-02  1.53256598E-29  3.72465193E-19  1.05242724E-02  4.15631330E-30
 -1.82767073E-21 -2.55731482E-18  1.17992933E-01 -9.76391152E-31  9.03122926E-19
  2.18033162E-18 -1.08477919E-18  4.46907655E-02 -5.63862833E-31  3.42065018E-19
  8.25818005E-19  1.28674151E-19 -2.09069397E-02 -3.51068828E-30 -1.60022605E-19
 -3.86328743E-19  1.21527449E-19  3.03747039E-19  1.17531552E-20  1.55769158E-19
  1.81883741E-19 -3.10102529E-19  4.31184147E-01 -7.37631169E-31 -1.27023864E-19
  1.53322732E+00  2.52417577E-19  6.46884701E-19  6.04395793E-19 -1.56781527E-18
 -8.53637828E-20  4.04724039E-19  6.58938875E-31  1.88944604E-03  2.29857622E-19
  2.79645028E-30  9.80119947E-03  7.49496297E-19 -1.64101870E-30 -4.12882570E-03
  3.39992608E-19  1.53256598E-29  1.50479796E-02  8.99210521E-19  4.15631330E-30
  1.05242724E-02 -4.41238745E-21 -6.17390411E-18 -9.78170250E-31  1.17992933E-01
 -2.18033162E-18  9.03122926E-19 -2.61888864E-18 -5.63640446E-31  4.46907655E-02
 -8.25818006E-19  3.42065018E-19  3.10646880E-19 -3.51079947E-30 -2.09069397E-02
  3.86328743E-19 -1.60022605E-19  2.93393216E-19  7.33310221E-19  2.83746268E-20
  3.76060014E-19  4.39106193E-19 -7.48653730E-19 -7.34549681E-31  4.31184147E-01
 -3.06662735E-19 -3.11384353E-30  1.53322732E+00  1.36600736E-02  3.50074378E-02
  3.27080670E-02 -8.48454069E-02 -4.61962898E-03  2.19024373E-02  9.52101444E-20
  2.29857622E-19  1.43286433E-02  3.10451531E-19  7.49496297E-19  5.03616656E-02
  1.40829549E-19  3.39992608E-19  1.42705429E-02  3.72465193E-19  8.99210521E-19
  6.37105253E-02 -1.82767073E-21 -4.41238745E-21  1.02854873E-02 -1.29743207E-01
 -2.62315334E-18 -6.33285237E-18  0.00000000E+00 -6.02669405E-31 -6.43196327E-02
 -1.19476264E-18 -2.88441217E-18  0.00000000E+00  4.25788159E-30 -1.94006150E-02
 -9.71750434E-20 -2.34601308E-19  0.00000000E+00  1.83787760E-30  1.58775509E-02
  3.96845247E-02  1.53554873E-03  2.03512272E-02  2.37630952E-02 -4.05148690E-02
 -1.27023864E-19 -3.06662735E-19  4.14588490E-01 -5.42788920E-19 -1.31040837E-18
  1.46231200E+00 -5.50254987E-20 -1.35946506E-19  9.58551397E-21  6.56167396E-20
 -1.74994219E-19 -1.41384129E-20 -9.75996184E-04 -5.25718690E-31  3.38248747E-20
 -4.12882570E-03 -1.64101870E-30  1.40829549E-19  4.43916580E-04 -1.70502578E-30
 -1.34873010E-20  8.45138876E-03  6.22147594E-30  1.17043227E-19  2.01294877E-03
  1.11346436E-30  1.73324739E-20  1.03301971E-19 -3.86383207E-03  9.99957250E-31
 -2.95739349E-20 -7.13977947E-20 -4.69782415E-20 -2.11380360E-03 -3.25032842E-32
 -1.61791425E-20 -3.90599054E-20 -1.85276381E-20 -9.56670740E-04 -1.17690799E-30
 -7.32239850E-21 -1.76778338E-20 -1.25950982E-20 -2.19965268E-20 -1.52953449E-20
  8.94555687E-20  1.91482225E-19 -2.02663774E-21  1.48080107E-01  5.28667770E-31
  4.08107247E-20  5.18084033E-01  1.68095166E-30  1.47410440E-19  1.97330546E-01
 -1.32843305E-19 -3.28203900E-19  2.31414778E-20  1.58412823E-19 -4.22473417E-19
 -3.41331482E-20 -5.25718690E-31 -9.75996184E-04  8.16604712E-20 -1.64101870E-30
$\endgroup$
3
  • 4
    $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future!!! Are you able to replace this image with a code block that has the numbers in text format? Images like this cannot be seen by people with some web browsers, or browsers with image blockers, or some phones, and they also can't be seen by people using audio screen readers (e.g. blind people), and the text in images is not searchable the way it is in a code block. $\endgroup$ Jan 16, 2023 at 17:41
  • 4
    $\begingroup$ @Dio, Did this file came from a Gaussian calculation? If yes, you can refer to this page for further information. They have also given a sample Fortran code that can read the cube file. $\endgroup$ Jan 16, 2023 at 17:43
  • $\begingroup$ Thanks @HemanthHaridas for converting your answer to a comment, and thanks Dio for converting the image to a code block: both so quickly! You guys are awesome! $\endgroup$ Jan 16, 2023 at 17:59

1 Answer 1

2
$\begingroup$

That is clearly an excerpt of a formatted checkpoint file from the Gaussian program, where the density matrix $$ P_{\mu \nu} = 2 \sum_{i\rm{ occ}} C_{\mu i} C_{\nu i}$$ which is symmetric $P_{\mu\nu} = P_{\nu \mu}$ is stored in triangular format, $P_{\mu\leq \nu}$. The density matrix itself is insufficient to evaluate the electron density, you also need information on the basis set: $$ n({\bf r}) = \sum_{\mu\nu} P_{\mu \nu} \chi_\mu({\bf r}) \chi_\nu({\bf r}) $$ Our recent open access review article may be helpful for more information on the information content of these quantities, see Molecules 25, 1218 (2020).

It is pretty simple to find some maxima, since there will be a maximum at every nucleus. Finding non-local maxima is a bit trickier, but it can be done as well, for instance by sampling space with density functional quadrature grids. My suggestion would be to use a program like PySCF that affords direct access to these quantities and more to formulate your algorithm.

$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .