natalie@/users/faculty/phy/natalie/www-home/s01phy345/programs:frozencore Enter atomic symbol ------->C enter atomic number ------->6 Calculation for atomic number = 6 enter maximum principle quantum numbers for s,p,d,f,g ------->2 2 0 0 0 ns np nd nf ng = 2 2 0 0 0 3 orbitals will be calculated Below are list the default occupations n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 2 1 6.0000000E+00 enter np l occ for all occupations for all revisions enter 0 0 0. to end ------->2 1 2 ------->0 0 0 Corrected occupations are: n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 2 1 2.0000000E+00 nuclear charge = 6 electronic charge = 6.00000000000000000 net charge = 0.000000000000000000E+00 Calculational parameters used: Number of mesh points: 20000 Integration range: 50.0000000000000000 Integration step: 0.250000000000000005E-02 Error tolerance: 0.100000000000000008E-14 1 1 0 2.00000000000000000 -25.0000000000000000 2 2 0 2.00000000000000000 -2.25000000000000000 3 2 1 2.00000000000000000 -0.250000000000000000 qcal electrons = 6.00000001322841481 6.00000000000000000 input exchange-correlation type -- 1 < itype < 15 Perdew-Wang correlation Density convergence parameter set to 0.360000000000000044E-13 ecoul = 24.3091174917837272 Perdew-Wang correlation etxc,eexc = 2.38139101193299352 -7.52232299900072920 v0, v0p = 15.2131002819660992 28.3799858019592151 z , l = 6 0 nodes at e=0 4 z , l = 6 1 nodes at e=0 3 results for loop = 0 n l occupancy energy 1 0 2.0000000E+00 -2.3080885E+01 2 0 2.0000000E+00 -2.4485951E+00 2 1 2.0000000E+00 -1.8701701E+00 qcal electrons = 5.99999999999996891 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 0 qcal electrons = 5.99999999999996447 6.00000000000000000 results for loop ,delta = 0 0.000000000000000000E+00 n l occupancy energy 1 0 2.0000000E+00 -2.3080885E+01 2 0 2.0000000E+00 -2.4485951E+00 2 1 2.0000000E+00 -1.8701701E+00 Total energies One-electron contribution: -54.7992998245663401 Coulomb contribution : 24.3091174917837272 Exch-correl contribution : 2.38139101193299352 Total : -76.7270263044170804 ecoul = 27.1341692390764280 etxc,eexc = 2.53004370106355525 -7.98931318793212597 v0, v0p = 16.3284876804716959 31.3014365501420109 z , l = 6 0 nodes at e=0 4 z , l = 6 1 nodes at e=0 2 results for loop = 1 n l occupancy energy 1 0 2.0000000E+00 -2.2123035E+01 2 0 2.0000000E+00 -2.0582828E+00 2 1 2.0000000E+00 -1.4540215E+00 qcal electrons = 5.99999999999997247 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 1 den= 1 163.040929002496341 qcal electrons = 6.00000000000002576 6.00000000000000000 results for loop ,delta = 1 163.040929002496341 n l occupancy energy 1 0 2.0000000E+00 -2.2123035E+01 2 0 2.0000000E+00 -2.0582828E+00 2 1 2.0000000E+00 -1.4540215E+00 Total energies One-electron contribution: -51.2706780615519122 Coulomb contribution : 27.1341692390764280 Exch-correl contribution : 2.53004370106355525 Total : -75.8748035995647854 ecoul = 36.2299211869859832 etxc,eexc = 3.03874574578330980 -9.58939904651599129 v0, v0p = 19.4235650717430417 38.1429380376368812 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 2 results for loop = 2 n l occupancy energy 1 0 2.0000000E+00 -1.9542978E+01 2 0 2.0000000E+00 -9.5078557E-01 2 1 2.0000000E+00 -3.5255677E-01 qcal electrons = 5.99999999999995026 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 2 den= 1 163.040929002496341 den= 2 32.4022959171748610 qcal electrons = 6.00000000000005951 6.00000000000000000 results for loop ,delta = 2 32.4022959171748610 n l occupancy energy 1 0 2.0000000E+00 -1.9542978E+01 2 0 2.0000000E+00 -9.5078557E-01 2 1 2.0000000E+00 -3.5255677E-01 Total energies One-electron contribution: -41.6926408070384369 Coulomb contribution : 36.2299211869859832 Exch-correl contribution : 3.03874574578330980 Total : -74.8838162482411036 ecoul = 33.0766464222626055 etxc,eexc = 2.86399673655798326 -9.04048281624140593 v0, v0p = 18.3940556281275072 36.9830090983525537 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 2 results for loop = 3 n l occupancy energy 1 0 2.0000000E+00 -2.0404287E+01 2 0 2.0000000E+00 -1.2820450E+00 2 1 2.0000000E+00 -6.6502619E-01 qcal electrons = 6.00000000000000178 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 3 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 qcal electrons = 6.00333330746282900 6.00000000000000000 results for loop ,delta = 3 3.41488670287608942 n l occupancy energy 1 0 2.0000000E+00 -2.0404287E+01 2 0 2.0000000E+00 -1.2820450E+00 2 1 2.0000000E+00 -6.6502619E-01 Total energies One-electron contribution: -44.7027163092686592 Coulomb contribution : 33.0766464222626055 Exch-correl contribution : 2.86399673655798326 Total : -74.9153659949732855 ecoul = 34.8677626806743248 etxc,eexc = 2.97524921027260447 -9.39391298458606627 v0, v0p = 18.9103217900926026 39.8353920256059837 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 4 n l occupancy energy 1 0 2.0000000E+00 -2.0014617E+01 2 0 2.0000000E+00 -1.0351197E+00 2 1 2.0000000E+00 -4.2994063E-01 qcal electrons = 5.99999999999996803 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 4 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 qcal electrons = 5.99999999999983302 6.00000000000000000 results for loop ,delta = 4 1.46905214010293861 n l occupancy energy 1 0 2.0000000E+00 -2.0014617E+01 2 0 2.0000000E+00 -1.0351197E+00 2 1 2.0000000E+00 -4.2994063E-01 Total energies One-electron contribution: -42.9593544492110411 Coulomb contribution : 34.8677626806743248 Exch-correl contribution : 2.97524921027260447 Total : -74.8518679196127579 ecoul = 35.3716000470164502 etxc,eexc = 3.00121641714484966 -9.47503119508537495 v0, v0p = 19.0852136392190488 39.7747758748188573 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 5 n l occupancy energy 1 0 2.0000000E+00 -1.9864551E+01 2 0 2.0000000E+00 -9.8861922E-01 2 1 2.0000000E+00 -3.8614286E-01 qcal electrons = 5.99999999999992184 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 5 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 qcal electrons = 6.00013227071476507 6.00000000000000000 results for loop ,delta = 5 0.164646504650069653E-03 n l occupancy energy 1 0 2.0000000E+00 -1.9864551E+01 2 0 2.0000000E+00 -9.8861922E-01 2 1 2.0000000E+00 -3.8614286E-01 Total energies One-electron contribution: -42.4786265158682426 Coulomb contribution : 35.3716000470164502 Exch-correl contribution : 3.00121641714484966 Total : -74.8490101457398538 ecoul = 35.2112422719172500 etxc,eexc = 2.99252420054475277 -9.44777044574121483 v0, v0p = 19.0349862877550038 39.7438096081283305 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 6 n l occupancy energy 1 0 2.0000000E+00 -1.9907781E+01 2 0 2.0000000E+00 -1.0054093E+00 2 1 2.0000000E+00 -4.0184302E-01 qcal electrons = 5.99999999999995026 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 6 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 qcal electrons = 6.00000000000002576 6.00000000000000000 results for loop ,delta = 6 0.218725352437745477E-02 n l occupancy energy 1 0 2.0000000E+00 -1.9907781E+01 2 0 2.0000000E+00 -1.0054093E+00 2 1 2.0000000E+00 -4.0184302E-01 Total energies One-electron contribution: -42.6300664287725866 Coulomb contribution : 35.2112422719172500 Exch-correl contribution : 2.99252420054475277 Total : -74.8487845001450864 ecoul = 35.2418924573341883 etxc,eexc = 2.99399559639824275 -9.45233191977757059 v0, v0p = 19.0455535568054692 39.7254128966510081 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 7 n l occupancy energy 1 0 2.0000000E+00 -1.9898224E+01 2 0 2.0000000E+00 -1.0028002E+00 2 1 2.0000000E+00 -3.9940251E-01 qcal electrons = 5.99999999999992628 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 7 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 den= 7 0.393999797516050209E-05 qcal electrons = 6.00000001343550515 6.00000000000000000 results for loop ,delta = 7 0.393999797516050209E-05 n l occupancy energy 1 0 2.0000000E+00 -1.9898224E+01 2 0 2.0000000E+00 -1.0028002E+00 2 1 2.0000000E+00 -3.9940251E-01 Total energies One-electron contribution: -42.6008529856000564 Coulomb contribution : 35.2418924573341883 Exch-correl contribution : 2.99399559639824275 Total : -74.8487498465360090 ecoul = 35.2511129931549618 etxc,eexc = 2.99449265498696704 -9.45389281443046592 v0, v0p = 19.0485201366495183 39.7237438232846216 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 8 n l occupancy energy 1 0 2.0000000E+00 -1.9895723E+01 2 0 2.0000000E+00 -1.0018398E+00 2 1 2.0000000E+00 -3.9850138E-01 qcal electrons = 5.99999999999997158 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 8 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 den= 7 0.393999797516050209E-05 den= 8 0.286816008664925136E-05 qcal electrons = 6.00000427088350108 6.00000000000000000 results for loop ,delta = 8 0.286816008664925136E-05 n l occupancy energy 1 0 2.0000000E+00 -1.9895723E+01 2 0 2.0000000E+00 -1.0018398E+00 2 1 2.0000000E+00 -3.9850138E-01 Total energies One-electron contribution: -42.5921279398721495 Coulomb contribution : 35.2511129931549618 Exch-correl contribution : 2.99449265498696704 Total : -74.8487482780401479 ecoul = 35.2530014489637864 etxc,eexc = 2.99459565560529883 -9.45421670889064991 v0, v0p = 19.0491419440967071 39.7238668530431838 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 9 n l occupancy energy 1 0 2.0000000E+00 -1.9895207E+01 2 0 2.0000000E+00 -1.0016455E+00 2 1 2.0000000E+00 -3.9831905E-01 qcal electrons = 5.99999999999991473 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 9 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 den= 7 0.393999797516050209E-05 den= 8 0.286816008664925136E-05 den= 9 0.151531668819149652E-07 qcal electrons = 5.99999999999990496 6.00000000000000000 results for loop ,delta = 9 0.151531668819149652E-07 n l occupancy energy 1 0 2.0000000E+00 -1.9895207E+01 2 0 2.0000000E+00 -1.0016455E+00 2 1 2.0000000E+00 -3.9831905E-01 Total energies One-electron contribution: -42.5903423986290477 Coulomb contribution : 35.2530014489637864 Exch-correl contribution : 2.99459565560529883 Total : -74.8487481919875393 ecoul = 35.2533535703893506 etxc,eexc = 2.99461297415219985 -9.45427102928742968 v0, v0p = 19.0492488694673590 39.7239147710172489 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 10 n l occupancy energy 1 0 2.0000000E+00 -1.9895107E+01 2 0 2.0000000E+00 -1.0016106E+00 2 1 2.0000000E+00 -3.9828640E-01 qcal electrons = 5.99999999999996625 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 10 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 den= 7 0.393999797516050209E-05 den= 8 0.286816008664925136E-05 den= 9 0.151531668819149652E-07 den= 10 0.153758837539787590E-08 qcal electrons = 6.00000000000045386 6.00000000000000000 results for loop ,delta = 10 0.153758837539787590E-08 n l occupancy energy 1 0 2.0000000E+00 -1.9895107E+01 2 0 2.0000000E+00 -1.0016106E+00 2 1 2.0000000E+00 -3.9828640E-01 Total energies One-electron contribution: -42.5900076102923819 Coulomb contribution : 35.2533535703893506 Exch-correl contribution : 2.99461297415219985 Total : -74.8487482065295353 ecoul = 35.2533294538445503 etxc,eexc = 2.99461157484877027 -9.45426647551039601 v0, v0p = 19.0492475026713421 39.7239289471530839 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 11 n l occupancy energy 1 0 2.0000000E+00 -1.9895110E+01 2 0 2.0000000E+00 -1.0016149E+00 2 1 2.0000000E+00 -3.9829044E-01 qcal electrons = 5.99999999999994227 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 11 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 den= 7 0.393999797516050209E-05 den= 8 0.286816008664925136E-05 den= 9 0.151531668819149652E-07 den= 10 0.153758837539787590E-08 den= 11 0.401649500838085179E-09 qcal electrons = 6.00000000000003109 6.00000000000000000 results for loop ,delta = 11 0.401649500838085179E-09 n l occupancy energy 1 0 2.0000000E+00 -1.9895110E+01 2 0 2.0000000E+00 -1.0016149E+00 2 1 2.0000000E+00 -3.9829044E-01 Total energies One-electron contribution: -42.5900303368304805 Coulomb contribution : 35.2533294538445503 Exch-correl contribution : 2.99461157484877027 Total : -74.8487482158262623 ecoul = 35.2533433136666616 etxc,eexc = 2.99461235982010310 -9.45426895620762764 v0, v0p = 19.0492514712503009 39.7239210706689079 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 12 n l occupancy energy 1 0 2.0000000E+00 -1.9895107E+01 2 0 2.0000000E+00 -1.0016132E+00 2 1 2.0000000E+00 -3.9828885E-01 qcal electrons = 5.99999999999996447 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 12 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 den= 7 0.393999797516050209E-05 den= 8 0.286816008664925136E-05 den= 9 0.151531668819149652E-07 den= 10 0.153758837539787590E-08 den= 11 0.401649500838085179E-09 den= 12 0.119927061361437152E-12 qcal electrons = 6.00000000000027001 6.00000000000000000 results for loop ,delta = 12 0.119927061361437152E-12 n l occupancy energy 1 0 2.0000000E+00 -1.9895107E+01 2 0 2.0000000E+00 -1.0016132E+00 2 1 2.0000000E+00 -3.9828885E-01 Total energies One-electron contribution: -42.5900172621837640 Coulomb contribution : 35.2533433136666616 Exch-correl contribution : 2.99461235982010310 Total : -74.8487482160303159 ecoul = 35.2533520220482401 etxc,eexc = 2.99461278546386023 -9.45427031686629959 v0, v0p = 19.0492533812841884 39.7239230692439520 z , l = 6 0 nodes at e=0 3 z , l = 6 1 nodes at e=0 1 results for loop = 13 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.0016121E+00 2 1 2.0000000E+00 -3.9828778E-01 qcal electrons = 5.99999999999993250 6.00000000000000000 entering convrg with miter= 200 entering convrg with loop 13 den= 1 163.040929002496341 den= 2 32.4022959171748610 den= 3 3.41488670287608942 den= 4 1.46905214010293861 den= 5 0.164646504650069653E-03 den= 6 0.218725352437745477E-02 den= 7 0.393999797516050209E-05 den= 8 0.286816008664925136E-05 den= 9 0.151531668819149652E-07 den= 10 0.153758837539787590E-08 den= 11 0.401649500838085179E-09 den= 12 0.119927061361437152E-12 den= 13 0.356604674128069855E-14 qcal electrons = 6.00000000000012168 6.00000000000000000 results for loop ,delta = 13 0.356604674128069855E-14 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.0016121E+00 2 1 2.0000000E+00 -3.9828778E-01 Total energies One-electron contribution: -42.5900089793539678 Coulomb contribution : 35.2533520220482401 Exch-correl contribution : 2.99461278546386023 Total : -74.8487482159383433 calculation converged in 13 iterations for nz = 6 delta(density) = 0.356604674128069855E-14 results for loop = 13 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.0016121E+00 2 1 2.0000000E+00 -3.9828778E-01 Total energies One-electron contribution: -42.5900089793539678 Coulomb contribution : 35.2533520220482401 Exch-correl contribution : 2.99461278546386023 Total : -74.8487482159383433 enter 0 if wish to recalculate atomic configuration ------->1 for the following state, enter "c" for core or "v" for valence 1 1 0 2.0000000E+00 -1.9895105E+01 ------->c for the following state, enter "c" for core or "v" for valence 2 2 0 2.0000000E+00 -1.0016121E+00 ------->v for the following state, enter "c" for core or "v" for valence 3 2 1 2.0000000E+00 -3.9828778E-01 ------->v core and valence kinetic energies 62.8534831327751391 11.5248295235256677 core and valence external potential energies -134.472531081137390 -40.5536110853622489 qcore,qvale,qtot,qchk= 2.00000000000001110 3.99999999999989964 5.99999999999991118 5.99999999999993250 ecoul = 13.8394409204613602 etxc,eexc = 2.01740801266997183 -6.29090136716957726 ecoul = 8.74435007620249038 etxc,eexc = 0.846388883220483557 -2.76041627339842810 ecoul = 35.2533515110076365 etxc,eexc = 2.99461275951247785 -9.45427023303815517 core , valence and interaction coulomb energies 13.8394409204613602 8.74435007620249038 12.6695605143437859 12.6695604344098118 12.6695605942783107 core , valence and interaction exc energies -6.29090136716957726 -2.76041627339842810 -9.45427023303815517 ec = -64.0705083950704761 ev = -23.0448477590325176 ecv = 12.2666079218736375 etotal = -74.8487482322293545 evale = -10.7782398371588819 enter 0 if you would like to run new frozen core calculation enter 1 if you would like to run new relaxed core calculation ------->0 for each old n l occ eig listed, enter new occ 2 2 0 2.0000000E+00 -1.0016121E+00 ------->2 3 2 1 2.0000000E+00 -3.9828778E-01 ------->1 new orbital listings completed 2 0 2.0000000E+00 2 1 1.0000000E+00 nuclear charge = 6 core charge = 2.00000000000001110 valence electronic charge = 3.00000000000000000 net charge = 0.999999999999988898 qcal electrons = 3.99999999999989964 3.00000000000000000 Density convergence parameter set to 0.360000000000000044E-13 ecoul = 28.2603082240834382 etxc,eexc = 2.70074159730539209 -8.50627569722627719 v0, v0p = 17.4005232905496037 39.5608680883312189 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 0 n l occupancy energy 2 0 2.0000000E+00 -2.0735374E+00 2 1 1.0000000E+00 -1.4568801E+00 qcal electrons = 2.99999999999997824 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 0 qcal electrons = 3.00000000000004441 3.00000000000000000 results for loop ,delta = 0 0.000000000000000000E+00 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -2.0735374E+00 2 1 1.0000000E+00 -1.4568801E+00 Total energies One-electron contribution: -45.3941641486265794 Coulomb contribution : 28.2603082240834382 Exch-correl contribution : 2.70074159730539209 Total : -70.9537307754046225 ecoul = 28.6630625316634422 etxc,eexc = 2.72466381610494102 -8.58147856764299810 v0, v0p = 17.5487892116694617 39.6229667212755459 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 1 n l occupancy energy 2 0 2.0000000E+00 -2.0239747E+00 2 1 1.0000000E+00 -1.4054341E+00 qcal electrons = 3.00000000000000622 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 1 den= 1 4.54264471895603350 qcal electrons = 2.99999999999985167 3.00000000000000000 results for loop ,delta = 1 4.54264471895603350 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -2.0239747E+00 2 1 1.0000000E+00 -1.4054341E+00 Total energies One-electron contribution: -45.2435927754319138 Coulomb contribution : 28.6630625316634422 Exch-correl contribution : 2.72466381610494102 Total : -71.1819914909904128 ecoul = 29.8155545255776957 etxc,eexc = 2.79478530012032911 -8.80211550456960268 v0, v0p = 17.9623450116814709 39.8004281501288943 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 2 n l occupancy energy 2 0 2.0000000E+00 -1.8845103E+00 2 1 1.0000000E+00 -1.2620194E+00 qcal electrons = 3.00000000000000844 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 2 den= 1 4.54264471895603350 den= 2 0.479058288989285611E-01 qcal electrons = 3.00000000000042855 3.00000000000000000 results for loop ,delta = 2 0.479058288989285611E-01 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8845103E+00 2 1 1.0000000E+00 -1.2620194E+00 Total energies One-electron contribution: -44.8212492138306970 Coulomb contribution : 29.8155545255776957 Exch-correl contribution : 2.79478530012032911 Total : -71.8420184392880685 ecoul = 29.7777973498085835 etxc,eexc = 2.79399227069210410 -8.79982658679448093 v0, v0p = 17.9476265104589707 39.8124420995118200 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 3 n l occupancy energy 2 0 2.0000000E+00 -1.8858472E+00 2 1 1.0000000E+00 -1.2636363E+00 qcal electrons = 2.99999999999999734 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 3 den= 1 4.54264471895603350 den= 2 0.479058288989285611E-01 den= 3 0.141297224228146829E-02 qcal electrons = 3.00000000759079377 3.00000000000000000 results for loop ,delta = 3 0.141297224228146829E-02 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8858472E+00 2 1 1.0000000E+00 -1.2636363E+00 Total energies One-electron contribution: -44.8255400782747273 Coulomb contribution : 29.7777973498085835 Exch-correl contribution : 2.79399227069210410 Total : -71.8093451573912063 ecoul = 29.8135411943364304 etxc,eexc = 2.79651721447221346 -8.80782118537055503 v0, v0p = 17.9599192715219935 39.8212943571859626 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 4 n l occupancy energy 2 0 2.0000000E+00 -1.8809443E+00 2 1 1.0000000E+00 -1.2586634E+00 qcal electrons = 2.99999999999998934 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 4 den= 1 4.54264471895603350 den= 2 0.479058288989285611E-01 den= 3 0.141297224228146829E-02 den= 4 0.962656445655776919E-06 qcal electrons = 2.99999999999952838 3.00000000000000000 results for loop ,delta = 4 0.962656445655776919E-06 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8809443E+00 2 1 1.0000000E+00 -1.2586634E+00 Total energies One-electron contribution: -44.8107611468084102 Coulomb contribution : 29.8135411943364304 Exch-correl contribution : 2.79651721447221346 Total : -71.8277851266726231 ecoul = 29.8156011763905475 etxc,eexc = 2.79661472550529666 -8.80813412144753372 v0, v0p = 17.9604663165418543 39.8210241802929659 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 5 n l occupancy energy 2 0 2.0000000E+00 -1.8806840E+00 2 1 1.0000000E+00 -1.2583966E+00 qcal electrons = 2.99999999999998801 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 5 den= 1 4.54264471895603350 den= 2 0.479058288989285611E-01 den= 3 0.141297224228146829E-02 den= 4 0.962656445655776919E-06 den= 5 0.137875345555164510E-05 qcal electrons = 2.99999999999998801 3.00000000000000000 results for loop ,delta = 5 0.137875345555164510E-05 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8806840E+00 2 1 1.0000000E+00 -1.2583966E+00 Total energies One-electron contribution: -44.8099739796150516 Coulomb contribution : 29.8156011763905475 Exch-correl contribution : 2.79661472550529666 Total : -71.8289604305003024 ecoul = 29.8137743998699634 etxc,eexc = 2.79650685909920194 -8.80779216392717501 v0, v0p = 17.9598796395648179 39.8208821081750983 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 6 n l occupancy energy 2 0 2.0000000E+00 -1.8809138E+00 2 1 1.0000000E+00 -1.2586314E+00 qcal electrons = 2.99999999999999911 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 6 den= 1 4.54264471895603350 den= 2 0.479058288989285611E-01 den= 3 0.141297224228146829E-02 den= 4 0.962656445655776919E-06 den= 5 0.137875345555164510E-05 den= 6 0.779910462041351696E-11 qcal electrons = 3.00000000003875433 3.00000000000000000 results for loop ,delta = 6 0.779910462041351696E-11 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8809138E+00 2 1 1.0000000E+00 -1.2586314E+00 Total energies One-electron contribution: -44.8106682499010986 Coulomb contribution : 29.8137743998699634 Exch-correl contribution : 2.79650685909920194 Total : -71.8279357906718587 ecoul = 29.8137334956381217 etxc,eexc = 2.79650437271063801 -8.80778424004749105 v0, v0p = 17.9598679183809971 39.8208804661598776 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 7 n l occupancy energy 2 0 2.0000000E+00 -1.8809195E+00 2 1 1.0000000E+00 -1.2586372E+00 qcal electrons = 2.99999999999996891 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 7 den= 1 4.54264471895603350 den= 2 0.479058288989285611E-01 den= 3 0.141297224228146829E-02 den= 4 0.962656445655776919E-06 den= 5 0.137875345555164510E-05 den= 6 0.779910462041351696E-11 den= 7 0.176937647614761275E-12 qcal electrons = 2.99999999999994094 3.00000000000000000 results for loop ,delta = 7 0.176937647614761275E-12 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8809195E+00 2 1 1.0000000E+00 -1.2586372E+00 Total energies One-electron contribution: -44.8106854612167282 Coulomb contribution : 29.8137334956381217 Exch-correl contribution : 2.79650437271063801 Total : -71.8279145841442102 ecoul = 29.8137357241708436 etxc,eexc = 2.79650450511974480 -8.80778466221623901 v0, v0p = 17.9598685690563933 39.8208805485914752 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 8 n l occupancy energy 2 0 2.0000000E+00 -1.8809192E+00 2 1 1.0000000E+00 -1.2586369E+00 qcal electrons = 2.99999999999999645 3.00000000000000000 entering convrg with miter= 200 entering convrg with loop 8 den= 1 4.54264471895603350 den= 2 0.479058288989285611E-01 den= 3 0.141297224228146829E-02 den= 4 0.962656445655776919E-06 den= 5 0.137875345555164510E-05 den= 6 0.779910462041351696E-11 den= 7 0.176937647614761275E-12 den= 8 0.163807552766795421E-14 qcal electrons = 3.00000000000015676 3.00000000000000000 results for loop ,delta = 8 0.163807552766795421E-14 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8809192E+00 2 1 1.0000000E+00 -1.2586369E+00 Total energies One-electron contribution: -44.8106845459657563 Coulomb contribution : 29.8137357241708436 Exch-correl contribution : 2.79650450511974480 Total : -71.8279157650168543 calculation converged in 8 iterations for nz = 6 delta(density) = 0.163807552766795421E-14 results for loop = 8 n l occupancy energy 1 0 2.0000000E+00 -1.9895105E+01 2 0 2.0000000E+00 -1.8809192E+00 2 1 1.0000000E+00 -1.2586369E+00 Total energies One-electron contribution: -44.8106845459657563 Coulomb contribution : 29.8137357241708436 Exch-correl contribution : 2.79650450511974480 Total : -71.8279157650168543 core and valence kinetic energies 62.8534831327751391 10.7355939271043610 core and valence external potential energies -134.472531081137390 -34.1635906689064157 qcore,qvale,qtot,qchk= 2.00000000000001110 2.99999999999999645 5.00000000000000711 4.99999999999999289 ecoul = 13.8394409204613602 etxc,eexc = 2.01740801266997183 -6.29090136716957726 ecoul = 5.52851519210524955 etxc,eexc = 0.652578411544195713 -2.12749849141356284 ecoul = 29.8137356435658702 etxc,eexc = 2.79650450080746626 -8.80778464852803289 core , valence and interaction coulomb energies 13.8394409204613602 5.52851519210524955 10.4457795309992605 10.4457794686758110 10.4457795933233033 core , valence and interaction exc energies -6.29090136716957726 -2.12749849141356284 -8.80778464852803289 ec = -64.0705083950704761 ev = -20.0269800411103667 ecv = 10.0563947410543673 etotal = -74.0410936951264773 evale = -9.97058530005599764 Just completed frozen core calculation enter 0 if you would like to run new frozen core calculation enter 1 if you would like to run new relaxed core calculation ------->1 for each old n l occ eig listed, enter new occ 2 2 0 2.0000000E+00 -1.8809192E+00 ------->2 3 2 1 1.0000000E+00 -1.2586369E+00 ------->1 new orbital listings completed nuclear charge = 6 electronic charge = 5.00000000000000000 net charge = 1.00000000000000000 qcal electrons = 4.99999999999999289 5.00000000000000000 Density convergence parameter set to 0.360000000000000044E-13 ecoul = 29.8137356435659555 etxc,eexc = 2.79650450080747248 -8.80778464852804532 v0, v0p = 17.9598685397911630 39.8208805194785285 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 0 n l occupancy energy 1 0 2.0000000E+00 -2.1001704E+01 2 0 2.0000000E+00 -1.8809192E+00 2 1 1.0000000E+00 -1.2586369E+00 qcal electrons = 4.99999999999999556 5.00000000000000000 entering convrg with miter= 200 entering convrg with loop 0 qcal electrons = 5.00000000000000711 5.00000000000000000 results for loop ,delta = 0 0.000000000000000000E+00 n l occupancy energy 1 0 2.0000000E+00 -2.1001704E+01 2 0 2.0000000E+00 -1.8809192E+00 2 1 1.0000000E+00 -1.2586369E+00 Total energies One-electron contribution: -47.0238837056703645 Coulomb contribution : 29.8137356435659555 Exch-correl contribution : 2.79650450080747248 Total : -74.0411148484288475 ecoul = 29.8152105288294891 etxc,eexc = 2.79667341034891193 -8.80829998092558952 v0, v0p = 17.9610933400464923 39.8219116122515118 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 1 n l occupancy energy 1 0 2.0000000E+00 -2.1001107E+01 2 0 2.0000000E+00 -1.8808810E+00 2 1 1.0000000E+00 -1.2586012E+00 qcal electrons = 4.99999999999994493 5.00000000000000000 entering convrg with miter= 200 entering convrg with loop 1 den= 1 0.449320270450993985E-04 qcal electrons = 4.99999999999999911 5.00000000000000000 results for loop ,delta = 1 0.449320270450993985E-04 n l occupancy energy 1 0 2.0000000E+00 -2.1001107E+01 2 0 2.0000000E+00 -1.8808810E+00 2 1 1.0000000E+00 -1.2586012E+00 Total energies One-electron contribution: -47.0225773544007595 Coulomb contribution : 29.8152105288294891 Exch-correl contribution : 2.79667341034891193 Total : -74.0411144728813326 ecoul = 29.8204306093756486 etxc,eexc = 2.79728476825056704 -8.81016416650929557 v0, v0p = 17.9655305210074268 39.8255925785694131 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 2 n l occupancy energy 1 0 2.0000000E+00 -2.0998971E+01 2 0 2.0000000E+00 -1.8807655E+00 2 1 1.0000000E+00 -1.2584952E+00 qcal electrons = 4.99999999999992983 5.00000000000000000 entering convrg with miter= 200 entering convrg with loop 2 den= 1 0.449320270450993985E-04 den= 2 0.213901288978146946E-05 qcal electrons = 5.00000000000003109 5.00000000000000000 results for loop ,delta = 2 0.213901288978146946E-05 n l occupancy energy 1 0 2.0000000E+00 -2.0998971E+01 2 0 2.0000000E+00 -1.8807655E+00 2 1 1.0000000E+00 -1.2584952E+00 Total energies One-electron contribution: -47.0179680952135541 Coulomb contribution : 29.8204306093756486 Exch-correl contribution : 2.79728476825056704 Total : -74.0411139363386326 ecoul = 29.8195828484252985 etxc,eexc = 2.79722395341580388 -8.80997591359189869 v0, v0p = 17.9650995426271827 39.8250611046390546 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 3 n l occupancy energy 1 0 2.0000000E+00 -2.0999253E+01 2 0 2.0000000E+00 -1.8808396E+00 2 1 1.0000000E+00 -1.2585702E+00 qcal electrons = 4.99999999999992184 5.00000000000000000 entering convrg with miter= 200 entering convrg with loop 3 den= 1 0.449320270450993985E-04 den= 2 0.213901288978146946E-05 den= 3 0.982496820001166995E-08 qcal electrons = 4.99999999999992539 5.00000000000000000 results for loop ,delta = 3 0.982496820001166995E-08 n l occupancy energy 1 0 2.0000000E+00 -2.0999253E+01 2 0 2.0000000E+00 -1.8808396E+00 2 1 1.0000000E+00 -1.2585702E+00 Total energies One-electron contribution: -47.0187550319726100 Coulomb contribution : 29.8195828484252985 Exch-correl contribution : 2.79722395341580388 Total : -74.0411139269821064 ecoul = 29.8195885413070592 etxc,eexc = 2.79722246095974336 -8.80997168460925018 v0, v0p = 17.9650786392239468 39.8249583592193090 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 4 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -1.8808359E+00 2 1 1.0000000E+00 -1.2585661E+00 qcal electrons = 4.99999999999996358 5.00000000000000000 entering convrg with miter= 200 entering convrg with loop 4 den= 1 0.449320270450993985E-04 den= 2 0.213901288978146946E-05 den= 3 0.982496820001166995E-08 den= 4 0.243193161886422860E-10 qcal electrons = 5.00000000000006661 5.00000000000000000 results for loop ,delta = 4 0.243193161886422860E-10 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -1.8808359E+00 2 1 1.0000000E+00 -1.2585661E+00 Total energies One-electron contribution: -47.0187478466002986 Coulomb contribution : 29.8195885413070592 Exch-correl contribution : 2.79722246095974336 Total : -74.0411139269476166 ecoul = 29.8195863204630598 etxc,eexc = 2.79722230525822324 -8.80997120129813815 v0, v0p = 17.9650776466604682 39.8249596296929340 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 5 n l occupancy energy 1 0 2.0000000E+00 -2.0999256E+01 2 0 2.0000000E+00 -1.8808360E+00 2 1 1.0000000E+00 -1.2585662E+00 qcal electrons = 4.99999999999996092 5.00000000000000000 entering convrg with miter= 200 entering convrg with loop 5 den= 1 0.449320270450993985E-04 den= 2 0.213901288978146946E-05 den= 3 0.982496820001166995E-08 den= 4 0.243193161886422860E-10 den= 5 0.583532984972954693E-12 qcal electrons = 5.00000000000009770 5.00000000000000000 results for loop ,delta = 5 0.583532984972954693E-12 n l occupancy energy 1 0 2.0000000E+00 -2.0999256E+01 2 0 2.0000000E+00 -1.8808360E+00 2 1 1.0000000E+00 -1.2585662E+00 Total energies One-electron contribution: -47.0187499119002510 Coulomb contribution : 29.8195863204630598 Exch-correl contribution : 2.79722230525822324 Total : -74.0411139271050871 ecoul = 29.8195874761174942 etxc,eexc = 2.79722241289692342 -8.80997153497877861 v0, v0p = 17.9650782832226774 39.8249605019943829 z , l = 6 0 nodes at e=0 7 z , l = 6 1 nodes at e=0 6 results for loop = 6 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -1.8808359E+00 2 1 1.0000000E+00 -1.2585661E+00 qcal electrons = 4.99999999999998579 5.00000000000000000 entering convrg with miter= 200 entering convrg with loop 6 den= 1 0.449320270450993985E-04 den= 2 0.213901288978146946E-05 den= 3 0.982496820001166995E-08 den= 4 0.243193161886422860E-10 den= 5 0.583532984972954693E-12 den= 6 0.230921389930920884E-16 qcal electrons = 4.99999999999956035 5.00000000000000000 results for loop ,delta = 6 0.230921389930920884E-16 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -1.8808359E+00 2 1 1.0000000E+00 -1.2585661E+00 Total energies One-electron contribution: -47.0187488637838769 Coulomb contribution : 29.8195874761174942 Exch-correl contribution : 2.79722241289692342 Total : -74.0411139270044458 calculation converged in 6 iterations for nz = 6 delta(density) = 0.230921389930920884E-16 results for loop = 6 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -1.8808359E+00 2 1 1.0000000E+00 -1.2585661E+00 Total energies One-electron contribution: -47.0187488637838769 Coulomb contribution : 29.8195874761174942 Exch-correl contribution : 2.79722241289692342 Total : -74.0411139270044458 core and valence kinetic energies 62.8885112558283979 10.7342948955572677 core and valence external potential energies -134.512000405899528 -34.1615356207368635 qcore,qvale,qtot,qchk= 1.99999999999999867 2.99999999999999645 4.99999999999999467 4.99999999999998401 ecoul = 13.8458045536579277 etxc,eexc = 2.01825344987601962 -6.29349002234996924 ecoul = 5.52820871959110605 etxc,eexc = 0.652545077926723227 -2.12739322533991793 ecoul = 29.8195874610415146 etxc,eexc = 2.79722241153212314 -8.80997153073905004 core , valence and interaction coulomb energies 13.8458045536579277 5.52820871959110605 10.4455741877924808 10.4455741254503600 10.4455742501350493 core , valence and interaction exc energies -6.29349002234996924 -2.12739322533991793 -8.80997153073905004 ec = -64.0711746187631661 ev = -20.0264252309284068 ecv = 10.0564859047433188 etotal = -74.0411139449482505 evale = -9.96993932618508616 Just completed relaxed core calculation enter 0 if you would like to run new frozen core calculation enter 1 if you would like to run new relaxed core calculation ------->0 for each old n l occ eig listed, enter new occ 2 2 0 2.0000000E+00 -1.8808359E+00 ------->2 3 2 1 1.0000000E+00 -1.2585661E+00 ------->0 new orbital listings completed 2 0 2.0000000E+00 2 1 0.0000000E+00 nuclear charge = 6 core charge = 1.99999999999999867 valence electronic charge = 2.00000000000000000 net charge = 2.00000000000000133 qcal electrons = 2.99999999999999645 2.00000000000000000 Density convergence parameter set to 0.360000000000000044E-13 ecoul = 23.2665023320042970 etxc,eexc = 2.49166534409545370 -7.82560877737695915 v0, v0p = 16.1298761252818572 39.5757820538047866 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 0 n l occupancy energy 2 0 2.0000000E+00 -3.0330931E+00 2 1 0.0000000E+00 -2.4282187E+00 qcal electrons = 1.99999999999998090 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 0 qcal electrons = 1.99999999999999711 2.00000000000000000 results for loop ,delta = 0 0.163807552766795421E-14 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -3.0330931E+00 2 1 0.0000000E+00 -2.4282187E+00 Total energies One-electron contribution: -48.0646970006723038 Coulomb contribution : 23.2665023320042970 Exch-correl contribution : 2.49166534409545370 Total : -68.8395339885811524 ecoul = 23.4100605502473407 etxc,eexc = 2.50342429119632204 -7.86226440449600172 v0, v0p = 16.2056610802705627 39.6546954250406003 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 1 n l occupancy energy 2 0 2.0000000E+00 -3.0155358E+00 2 1 0.0000000E+00 -2.4094350E+00 qcal electrons = 1.99999999999999112 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 1 den= 1 0.848090883800499573 qcal electrons = 2.00000000000001110 2.00000000000000000 results for loop ,delta = 1 0.848090883800499573 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -3.0155358E+00 2 1 0.0000000E+00 -2.4094350E+00 Total energies One-electron contribution: -48.0295824299665597 Coulomb contribution : 23.4100605502473407 Exch-correl contribution : 2.50342429119632204 Total : -68.9362186890175792 ecoul = 23.9425485333371384 etxc,eexc = 2.54829279518085361 -8.00222694510280341 v0, v0p = 16.4845500970008096 39.9448105672844918 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 2 n l occupancy energy 2 0 2.0000000E+00 -2.9500729E+00 2 1 0.0000000E+00 -2.3396328E+00 qcal electrons = 1.99999999999999289 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 2 den= 1 0.848090883800499573 den= 2 0.285225186951410447E-02 qcal electrons = 2.00000473263281409 2.00000000000000000 results for loop ,delta = 2 0.285225186951410447E-02 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -2.9500729E+00 2 1 0.0000000E+00 -2.3396328E+00 Total energies One-electron contribution: -47.8986567379571824 Coulomb contribution : 23.9425485333371384 Exch-correl contribution : 2.54829279518085361 Total : -69.2929124761134574 ecoul = 23.9318619077264003 etxc,eexc = 2.54845193522684266 -8.00271113366713038 v0, v0p = 16.4827577756446679 39.9539662092866621 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 3 n l occupancy energy 2 0 2.0000000E+00 -2.9510608E+00 2 1 0.0000000E+00 -2.3407544E+00 qcal electrons = 1.99999999999997202 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 3 den= 1 0.848090883800499573 den= 2 0.285225186951410447E-02 den= 3 0.487265397783232153E-03 qcal electrons = 1.99999999999997136 2.00000000000000000 results for loop ,delta = 3 0.487265397783232153E-03 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -2.9510608E+00 2 1 0.0000000E+00 -2.3407544E+00 Total energies One-electron contribution: -47.9006324716585681 Coulomb contribution : 23.9318619077264003 Exch-correl contribution : 2.54845193522684266 Total : -69.2840424441581320 ecoul = 23.9272594613961935 etxc,eexc = 2.54808725121347290 -8.00157298376211124 v0, v0p = 16.4804562090054709 39.9518848687937549 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 4 n l occupancy energy 2 0 2.0000000E+00 -2.9516141E+00 2 1 0.0000000E+00 -2.3413454E+00 qcal electrons = 1.99999999999999289 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 4 den= 1 0.848090883800499573 den= 2 0.285225186951410447E-02 den= 3 0.487265397783232153E-03 den= 4 0.103741570236756276E-06 qcal electrons = 2.00000000000011768 2.00000000000000000 results for loop ,delta = 4 0.103741570236756276E-06 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -2.9516141E+00 2 1 0.0000000E+00 -2.3413454E+00 Total energies One-electron contribution: -47.9017391385518039 Coulomb contribution : 23.9272594613961935 Exch-correl contribution : 2.54808725121347290 Total : -69.2809113487345201 ecoul = 23.9274063496472991 etxc,eexc = 2.54808738372131538 -8.00157573565337010 v0, v0p = 16.4804193037132549 39.9516384364259096 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 5 n l occupancy energy 2 0 2.0000000E+00 -2.9515763E+00 2 1 0.0000000E+00 -2.3413038E+00 qcal electrons = 1.99999999999997358 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 5 den= 1 0.848090883800499573 den= 2 0.285225186951410447E-02 den= 3 0.487265397783232153E-03 den= 4 0.103741570236756276E-06 den= 5 0.634453808235803904E-08 qcal electrons = 1.99999999999979017 2.00000000000000000 results for loop ,delta = 5 0.634453808235803904E-08 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -2.9515763E+00 2 1 0.0000000E+00 -2.3413038E+00 Total energies One-electron contribution: -47.9016634342041314 Coulomb contribution : 23.9274063496472991 Exch-correl contribution : 2.54808738372131538 Total : -69.2809824001301138 ecoul = 23.9274578557516548 etxc,eexc = 2.54809152447042253 -8.00158871558702955 v0, v0p = 16.4804437076292238 39.9516617672428964 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 6 n l occupancy energy 2 0 2.0000000E+00 -2.9515694E+00 2 1 0.0000000E+00 -2.3412964E+00 qcal electrons = 1.99999999999998801 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 6 den= 1 0.848090883800499573 den= 2 0.285225186951410447E-02 den= 3 0.487265397783232153E-03 den= 4 0.103741570236756276E-06 den= 5 0.634453808235803904E-08 den= 6 0.376643100083952680E-08 qcal electrons = 2.00000000000001732 2.00000000000000000 results for loop ,delta = 6 0.376643100083952680E-08 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -2.9515694E+00 2 1 0.0000000E+00 -2.3412964E+00 Total energies One-electron contribution: -47.9016495880094979 Coulomb contribution : 23.9274578557516548 Exch-correl contribution : 2.54809152447042253 Total : -69.2810159192907378 ecoul = 23.9274106853477022 etxc,eexc = 2.54808820960845139 -8.00157825286742153 v0, v0p = 16.4804253723557217 39.9516564884007508 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 7 n l occupancy energy 2 0 2.0000000E+00 -2.9515760E+00 2 1 0.0000000E+00 -2.3413036E+00 qcal electrons = 1.99999999999997957 2.00000000000000000 entering convrg with miter= 200 entering convrg with loop 7 den= 1 0.848090883800499573 den= 2 0.285225186951410447E-02 den= 3 0.487265397783232153E-03 den= 4 0.103741570236756276E-06 den= 5 0.634453808235803904E-08 den= 6 0.376643100083952680E-08 den= 7 0.203389383630545332E-15 qcal electrons = 1.99999999999994782 2.00000000000000000 results for loop ,delta = 7 0.203389383630545332E-15 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -2.9515760E+00 2 1 0.0000000E+00 -2.3413036E+00 Total energies One-electron contribution: -47.9016629527412192 Coulomb contribution : 23.9274106853477022 Exch-correl contribution : 2.54808820960845139 Total : -69.2809854284804629 calculation converged in 7 iterations for nz = 6 delta(density) = 0.203389383630545332E-15 results for loop = 7 n l occupancy energy 1 0 2.0000000E+00 -2.0999255E+01 2 0 2.0000000E+00 -2.9515760E+00 2 1 0.0000000E+00 -2.3413036E+00 Total energies One-electron contribution: -47.9016629527412192 Coulomb contribution : 23.9274106853477022 Exch-correl contribution : 2.54808820960845139 Total : -69.2809854284804629 core and valence kinetic energies 62.8534831327751391 8.88468394327646216 core and valence external potential energies -134.472531081137390 -25.4447707429319046 qcore,qvale,qtot,qchk= 2.00000000000001110 1.99999999999997957 3.99999999999999067 4.00000000000000622 ecoul = 13.8394409204613602 etxc,eexc = 2.01740801266997183 -6.29090136716957726 ecoul = 2.64738287024003061 etxc,eexc = 0.422239278621030445 -1.37767191448526716 ecoul = 23.9207049665757765 etxc,eexc = 2.54730287451637594 -7.99918077087441137 core , valence and interaction coulomb energies 13.8394409204613602 2.64738287024003061 7.43388117587438657 7.43388113766399528 7.43388121408496350 core , valence and interaction exc energies -6.29090136716957726 -1.37767191448526716 -7.99918077087441137 ec = -64.0705083950704761 ev = -15.2903758439006783 ecv = 7.10327368665481984 etotal = -72.2576105523163363 evale = -8.18710215724585666 Just completed frozen core calculation enter 0 if you would like to run new frozen core calculation enter 1 if you would like to run new relaxed core calculation ------->1 for each old n l occ eig listed, enter new occ 2 2 0 2.0000000E+00 -2.9515760E+00 ------->2 3 2 1 0.0000000E+00 -2.3413036E+00 ------->0 new orbital listings completed nuclear charge = 6 electronic charge = 4.00000000000000000 net charge = 2.00000000000000000 qcal electrons = 4.00000000000000622 4.00000000000000000 Density convergence parameter set to 0.360000000000000044E-13 ecoul = 23.9207049665757339 etxc,eexc = 2.54730287451637194 -7.99918077087439894 v0, v0p = 16.4748861477590651 39.9475247314552888 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 0 n l occupancy energy 1 0 2.0000000E+00 -2.2490466E+01 2 0 2.0000000E+00 -2.9517941E+00 2 1 0.0000000E+00 -2.3415330E+00 qcal electrons = 3.99999999999998357 4.00000000000000000 entering convrg with miter= 200 entering convrg with loop 0 qcal electrons = 3.99999999999998224 4.00000000000000000 results for loop ,delta = 0 0.230921389930920884E-16 n l occupancy energy 1 0 2.0000000E+00 -2.2490466E+01 2 0 2.0000000E+00 -2.9517941E+00 2 1 0.0000000E+00 -2.3415330E+00 Total energies One-electron contribution: -50.8845209070552968 Coulomb contribution : 23.9207049665757339 Exch-correl contribution : 2.54730287451637194 Total : -72.2579229991146548 ecoul = 23.9270835759975746 etxc,eexc = 2.54807008693974257 -8.00152162401402656 v0, v0p = 16.4803592067579352 39.9532831012272851 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 1 n l occupancy energy 1 0 2.0000000E+00 -2.2487863E+01 2 0 2.0000000E+00 -2.9515884E+00 2 1 0.0000000E+00 -2.3413242E+00 qcal electrons = 3.99999999999998579 4.00000000000000000 entering convrg with miter= 200 entering convrg with loop 1 den= 1 0.826908234051539222E-03 qcal electrons = 4.00000000000004086 4.00000000000000000 results for loop ,delta = 1 0.826908234051539222E-03 n l occupancy energy 1 0 2.0000000E+00 -2.2487863E+01 2 0 2.0000000E+00 -2.9515884E+00 2 1 0.0000000E+00 -2.3413242E+00 Total energies One-electron contribution: -50.8789023157378324 Coulomb contribution : 23.9270835759975746 Exch-correl contribution : 2.54807008693974257 Total : -72.2579158047956582 ecoul = 23.9498177760541928 etxc,eexc = 2.55082854538579307 -8.00993602599133503 v0, v0p = 16.5000138912734577 39.9737114676427865 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 2 n l occupancy energy 1 0 2.0000000E+00 -2.2478562E+01 2 0 2.0000000E+00 -2.9508962E+00 2 1 0.0000000E+00 -2.3406237E+00 qcal electrons = 3.99999999999992895 4.00000000000000000 entering convrg with miter= 200 entering convrg with loop 2 den= 1 0.826908234051539222E-03 den= 2 0.118248653325016469E-04 qcal electrons = 3.99999999999992539 4.00000000000000000 results for loop ,delta = 2 0.118248653325016469E-04 n l occupancy energy 1 0 2.0000000E+00 -2.2478562E+01 2 0 2.0000000E+00 -2.9508962E+00 2 1 0.0000000E+00 -2.3406237E+00 Total energies One-electron contribution: -50.8589159309155789 Coulomb contribution : 23.9498177760541928 Exch-correl contribution : 2.55082854538579307 Total : -72.2579051615839774 ecoul = 23.9477067402130643 etxc,eexc = 2.55066091062761124 -8.00941768338417504 v0, v0p = 16.4987640968214713 39.9715510864158574 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 3 n l occupancy energy 1 0 2.0000000E+00 -2.2479323E+01 2 0 2.0000000E+00 -2.9511070E+00 2 1 0.0000000E+00 -2.3408437E+00 qcal electrons = 3.99999999999993827 4.00000000000000000 entering convrg with miter= 200 entering convrg with loop 3 den= 1 0.826908234051539222E-03 den= 2 0.118248653325016469E-04 den= 3 0.821451594984324745E-08 qcal electrons = 4.00000000000035794 4.00000000000000000 results for loop ,delta = 3 0.821451594984324745E-08 n l occupancy energy 1 0 2.0000000E+00 -2.2479323E+01 2 0 2.0000000E+00 -2.9511070E+00 2 1 0.0000000E+00 -2.3408437E+00 Total energies One-electron contribution: -50.8608592863090720 Coulomb contribution : 23.9477067402130643 Exch-correl contribution : 2.55066091062761124 Total : -72.2579051158945163 ecoul = 23.9477618821315232 etxc,eexc = 2.55066408044084891 -8.00942781728961961 v0, v0p = 16.4987759995516150 39.9714760900321195 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 4 n l occupancy energy 1 0 2.0000000E+00 -2.2479304E+01 2 0 2.0000000E+00 -2.9510992E+00 2 1 0.0000000E+00 -2.3408349E+00 qcal electrons = 3.99999999999994182 4.00000000000000000 entering convrg with miter= 200 entering convrg with loop 4 den= 1 0.826908234051539222E-03 den= 2 0.118248653325016469E-04 den= 3 0.821451594984324745E-08 den= 4 0.141070298648935095E-08 qcal electrons = 3.99999999999993516 4.00000000000000000 results for loop ,delta = 4 0.141070298648935095E-08 n l occupancy energy 1 0 2.0000000E+00 -2.2479304E+01 2 0 2.0000000E+00 -2.9510992E+00 2 1 0.0000000E+00 -2.3408349E+00 Total energies One-electron contribution: -50.8608073142705877 Coulomb contribution : 23.9477618821315232 Exch-correl contribution : 2.55066408044084891 Total : -72.2579051159612646 ecoul = 23.9477353608154289 etxc,eexc = 2.55066165009515267 -8.00942031935411514 v0, v0p = 16.4987597876743379 39.9714673812080008 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 5 n l occupancy energy 1 0 2.0000000E+00 -2.2479314E+01 2 0 2.0000000E+00 -2.9511013E+00 2 1 0.0000000E+00 -2.3408371E+00 qcal electrons = 3.99999999999996936 4.00000000000000000 entering convrg with miter= 200 entering convrg with loop 5 den= 1 0.826908234051539222E-03 den= 2 0.118248653325016469E-04 den= 3 0.821451594984324745E-08 den= 4 0.141070298648935095E-08 den= 5 0.892368119088401273E-12 qcal electrons = 3.99999999999999112 4.00000000000000000 results for loop ,delta = 5 0.892368119088401273E-12 n l occupancy energy 1 0 2.0000000E+00 -2.2479314E+01 2 0 2.0000000E+00 -2.9511013E+00 2 1 0.0000000E+00 -2.3408371E+00 Total energies One-electron contribution: -50.8608314052192014 Coulomb contribution : 23.9477353608154289 Exch-correl contribution : 2.55066165009515267 Total : -72.2579051159394794 ecoul = 23.9477397655629041 etxc,eexc = 2.55066208332255728 -8.00942165637350101 v0, v0p = 16.4987626065377775 39.9714705382975097 z , l = 6 0 nodes at e=0 9 z , l = 6 1 nodes at e=0 8 results for loop = 6 n l occupancy energy 1 0 2.0000000E+00 -2.2479313E+01 2 0 2.0000000E+00 -2.9511009E+00 2 1 0.0000000E+00 -2.3408368E+00 qcal electrons = 3.99999999999999512 4.00000000000000000 entering convrg with miter= 200 entering convrg with loop 6 den= 1 0.826908234051539222E-03 den= 2 0.118248653325016469E-04 den= 3 0.821451594984324745E-08 den= 4 0.141070298648935095E-08 den= 5 0.892368119088401273E-12 den= 6 0.728217131575653419E-16 qcal electrons = 4.00000000000002309 4.00000000000000000 results for loop ,delta = 6 0.728217131575653419E-16 n l occupancy energy 1 0 2.0000000E+00 -2.2479313E+01 2 0 2.0000000E+00 -2.9511009E+00 2 1 0.0000000E+00 -2.3408368E+00 Total energies One-electron contribution: -50.8608274335783932 Coulomb contribution : 23.9477397655629041 Exch-correl contribution : 2.55066208332255728 Total : -72.2579051158187298 calculation converged in 6 iterations for nz = 6 delta(density) = 0.728217131575653419E-16 results for loop = 6 n l occupancy energy 1 0 2.0000000E+00 -2.2479313E+01 2 0 2.0000000E+00 -2.9511009E+00 2 1 0.0000000E+00 -2.3408368E+00 Total energies One-electron contribution: -50.8608274335783932 Coulomb contribution : 23.9477397655629041 Exch-correl contribution : 2.55066208332255728 Total : -72.2579051158187298 core and valence kinetic energies 63.0187891510586411 8.88167702306242646 core and valence external potential energies -134.656227989187585 -25.4404614189055707 qcore,qvale,qtot,qchk= 2.00000000000001510 2.00000000000000755 4.00000000000002309 3.99999999999999512 ecoul = 13.8666037280403689 etxc,eexc = 2.02106859464663380 -6.30209873051988012 ecoul = 2.64695682369701135 etxc,eexc = 0.422175968475645258 -1.37747175218373519 ecoul = 23.9477397482757688 etxc,eexc = 2.55066208151179552 -8.00942165080224733 core , valence and interaction coulomb energies 13.8666037280403689 2.64695682369701135 7.43417919653838943 7.43417915824219033 7.43417923483527154 core , valence and interaction exc energies -6.30209873051988012 -1.37747175218373519 -8.00942165080224733 ec = -64.0729338406084423 ev = -15.2892993243298694 ecv = 7.10432802843975786 etotal = -72.2579051364985645 evale = -8.18497129589011152 Just completed relaxed core calculation enter 0 if you would like to run new frozen core calculation enter 1 if you would like to run new relaxed core calculation ------->5 terminating frozencore calculation Summary of all results energy results for # configurations = 4 natalie@/users/faculty/phy/natalie/www-home/s01phy345/programs: