Hi<div>Gang Meng</div><div><br></div><div>I also have this problem. </div><div>The setting of N and O in &BS section may not proper. I can't understand why ALPHA NEL 1 and BETA NEL -1. Did you mean to add one ALPHA electron and delete a BETA electron? But atom O already has three ALPHA electrons.</div><div>I don't know MULTIPLICITY 2 is right or wrong. </div><div>My email is 10751...@qq.com. Welcome to email me.</div><div><img alt="2021-07-15 170224.png" data-iml="363966.1999999881" width="288px" height="207px" src="cid:5a55e64e-3e6e-4597-851d-300f47510830"><br></div><div><br></div><div>Best</div><div>Vaclav<br> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年7月14日星期三 UTC+8 下午4:57:54...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">OUTPUT information is here!<div><br><div>SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div> 1 NoMix/Diag. 0.50E-01 14.5 0.41225485 -3352.6344104829 -3.35E+03</div><div> 2 Kerker/Diag.0.50E-01 21.2 0.30538058 -3435.8414212657 -8.32E+01</div><div> 3 Kerker/Diag.0.50E-01 21.2 0.01290970 -3428.6027101744 7.24E+00</div><div> 4 Kerker/Diag.0.50E-01 21.2 0.22319652 -3421.4726023224 7.13E+00</div><div> 5 Kerker/Diag.0.50E-01 21.2 0.21600344 -3415.5112002147 5.96E+00</div><div> 6 Kerker/Diag.0.50E-01 21.2 0.00488970 -3410.1103017960 5.40E+00</div><div> 7 Kerker/Diag.0.50E-01 21.2 0.16350886 -3404.7484718719 5.36E+00</div><div> 8 Kerker/Diag.0.50E-01 21.2 0.28157076 -3399.5341278106 5.21E+00</div><div> 9 Kerker/Diag.0.50E-01 21.1 0.21693530 -3395.8077645433 3.73E+00</div><div> 10 Kerker/Diag.0.50E-01 21.2 0.08287870 -3391.3058501138 4.50E+00</div><div> 11 Kerker/Diag.0.50E-01 21.1 0.17269571 -3387.8977546644 3.41E+00</div><div> 12 Kerker/Diag.0.50E-01 21.1 0.20145337 -3384.2187909732 3.68E+00</div><div> 13 Kerker/Diag.0.50E-01 21.1 0.04669277 -3381.7367288651 2.48E+00</div><div> 14 Kerker/Diag.0.50E-01 21.1 0.15324846 -3379.1281323859 2.61E+00</div><div> 15 Kerker/Diag.0.50E-01 21.1 0.07757764 -3376.2894544867 2.84E+00</div><div> 16 Kerker/Diag.0.50E-01 21.2 0.17225224 -3373.8853467610 2.40E+00</div><div> 17 Kerker/Diag.0.50E-01 21.4 0.06298914 -3372.2841911532 1.60E+00</div><div> 18 Kerker/Diag.0.50E-01 21.2 0.29957319 -3370.5721306403 1.71E+00</div><div> 19 Kerker/Diag.0.50E-01 21.2 0.37426816 -3368.1566650900 2.42E+00</div><div> 20 Kerker/Diag.0.50E-01 21.2 0.25298615 -3367.5560968958 6.01E-01</div><div> 21 Kerker/Diag.0.50E-01 21.2 0.05883741 -3365.5193219467 2.04E+00</div><div> 22 Kerker/Diag.0.50E-01 21.2 0.17082434 -3364.1307735573 1.39E+00</div><div> 23 Kerker/Diag.0.50E-01 21.3 0.06698178 -3363.4136458048 7.17E-01</div><div> 24 Kerker/Diag.0.50E-01 21.1 0.16777899 -3362.5113892025 9.02E-01</div><div> 25 Kerker/Diag.0.50E-01 21.1 0.06961082 -3361.1265327395 1.38E+00</div><div> 26 Kerker/Diag.0.50E-01 21.2 0.03127226 -3360.4378516367 6.89E-01</div><div> 27 Kerker/Diag.0.50E-01 21.2 0.01402494 -3359.5674356564 8.70E-01</div><div> 28 Kerker/Diag.0.50E-01 21.1 0.00636646 -3358.8846478651 6.83E-01</div><div> 29 Kerker/Diag.0.50E-01 21.1 0.00290886 -3358.2138803043 6.71E-01</div><div> 30 Kerker/Diag.0.50E-01 21.2 0.00192105 -3357.6256653243 5.88E-01</div><div> 31 Kerker/Diag.0.50E-01 21.2 0.00174227 -3357.0799070880 5.46E-01</div><div> 32 Kerker/Diag.0.50E-01 21.2 0.00162816 -3356.5880058673 4.92E-01</div><div> 33 Kerker/Diag.0.50E-01 21.1 0.00150017 -3356.1379792841 4.50E-01</div><div> 34 Kerker/Diag.0.50E-01 21.1 0.00137921 -3355.7294172181 4.09E-01</div><div> 35 Kerker/Diag.0.50E-01 21.2 0.00126761 -3355.3572690346 3.72E-01</div><div> 36 Kerker/Diag.0.50E-01 21.2 0.00115893 -3355.0183291536 3.39E-01</div><div> 37 Kerker/Diag.0.50E-01 21.2 0.00106704 -3354.7100856779 3.08E-01</div><div> 38 Kerker/Diag.0.50E-01 21.2 0.00096413 -3354.4296986319 2.80E-01</div><div> 39 Kerker/Diag.0.50E-01 21.2 0.00088204 -3354.1742536408 2.55E-01</div><div> 40 Kerker/Diag.0.50E-01 21.2 0.00079683 -3353.9422713599 2.32E-01</div><div> 41 Kerker/Diag.0.50E-01 21.1 0.00071180 -3353.7308538191 2.11E-01</div><div> 42 Kerker/Diag.0.50E-01 21.2 0.00063464 -3353.5386594950 1.92E-01</div><div> 43 Kerker/Diag.0.50E-01 21.1 0.00056819 -3353.3639815745 1.75E-01</div><div> 44 Kerker/Diag.0.50E-01 21.2 0.00049698 -3353.2045351556 1.59E-01</div><div> 45 Kerker/Diag.0.50E-01 21.2 0.00042741 -3353.0601041368 1.44E-01</div><div> 46 Kerker/Diag.0.50E-01 21.2 0.00037370 -3352.9282970192 1.32E-01</div><div> 47 Kerker/Diag.0.50E-01 21.2 0.00031327 -3352.8087356405 1.20E-01</div><div> 48 Kerker/Diag.0.50E-01 21.2 0.00033719 -3352.7001665826 1.09E-01</div><div> 49 Kerker/Diag.0.50E-01 21.2 0.00021363 -3352.6011911049 9.90E-02</div><div> 50 Kerker/Diag.0.50E-01 21.2 0.00034065 -3352.5115527072 8.96E-02</div><div> 51 Kerker/Diag.0.50E-01 21.2 0.00028154 -3352.4298186269 8.17E-02</div><div> 52 Kerker/Diag.0.50E-01 21.2 0.00023615 -3352.3557385887 7.41E-02</div><div> 53 Kerker/Diag.0.50E-01 21.2 0.00037963 -3352.2885858556 6.72E-02</div><div> 54 Kerker/Diag.0.50E-01 21.2 0.00028429 -3352.2272297683 6.14E-02</div><div> 55 Kerker/Diag.0.50E-01 21.2 0.00026618 -3352.1717783542 5.55E-02</div><div> 56 Kerker/Diag.0.50E-01 21.2 0.00037203 -3352.1214896828 5.03E-02</div><div> 57 Kerker/Diag.0.50E-01 21.2 0.00030316 -3352.0755670168 4.59E-02</div><div> 58 Kerker/Diag.0.50E-01 21.2 0.00028103 -3352.0340942217 4.15E-02</div><div> 59 Kerker/Diag.0.50E-01 21.2 0.00038058 -3351.9965488014 3.75E-02</div><div> 60 Kerker/Diag.0.50E-01 21.2 0.00031533 -3351.9622605556 3.43E-02</div><div> 61 Kerker/Diag.0.50E-01 21.2 0.00027568 -3351.9313519367 3.09E-02</div><div> 62 Kerker/Diag.0.50E-01 21.1 0.00041358 -3351.9034740028 2.79E-02</div><div> 63 Kerker/Diag.0.50E-01 21.2 0.00033040 -3351.8778820082 2.56E-02</div><div> 64 Kerker/Diag.0.50E-01 21.2 0.00035931 -3351.8549322062 2.29E-02</div><div> 65 Kerker/Diag.0.50E-01 21.2 0.00040508 -3351.8342285098 2.07E-02</div><div> 66 Kerker/Diag.0.50E-01 21.2 0.00041178 -3351.8152241481 1.90E-02</div><div> 67 Kerker/Diag.0.50E-01 21.2 0.00043931 -3351.7982477979 1.70E-02</div><div> 68 Kerker/Diag.0.50E-01 21.2 0.00046206 -3351.7827924233 1.55E-02</div><div> 69 Kerker/Diag.0.50E-01 21.2 0.00047948 -3351.7690466430 1.37E-02</div><div> 70 Kerker/Diag.0.50E-01 21.2 0.00050446 -3351.7562246298 1.28E-02</div><div> 71 Kerker/Diag.0.50E-01 21.3 0.00051926 -3351.7449671070 1.13E-02</div><div> 72 Kerker/Diag.0.50E-01 21.4 0.00054349 -3351.7347742476 1.02E-02</div><div> 73 Kerker/Diag.0.50E-01 21.3 0.00056135 -3351.7253408496 9.43E-03</div><div> 74 Kerker/Diag.0.50E-01 21.3 0.00057708 -3351.7170347269 8.31E-03</div><div> 75 Kerker/Diag.0.50E-01 21.3 0.37675008 -3351.7090656746 7.97E-03</div><div> 76 Kerker/Diag.0.50E-01 21.2 0.68070153 -3350.8162646342 8.93E-01</div><div> 77 Kerker/Diag.0.50E-01 21.2 0.26396581 -3352.5372823528 -1.72E+00</div><div> 78 Kerker/Diag.0.50E-01 21.2 0.06196375 -3351.8112143382 7.26E-01</div><div> 79 Kerker/Diag.0.50E-01 21.2 0.02589635 -3351.6430731802 1.68E-01</div><div> 80 Kerker/Diag.0.50E-01 21.3 0.01238178 -3351.7069816350 -6.39E-02</div><div> 81 Kerker/Diag.0.50E-01 21.2 0.00471387 -3351.6707351349 3.62E-02</div><div> 82 Kerker/Diag.0.50E-01 21.2 0.00284521 -3351.6798707127 -9.14E-03</div><div> 83 Kerker/Diag.0.50E-01 21.2 0.00067985 -3351.6697586663 1.01E-02</div><div> 84 Kerker/Diag.0.50E-01 21.2 0.00084630 -3351.6689921943 7.66E-04</div><div> 85 Kerker/Diag.0.50E-01 21.2 0.00068819 -3351.6649026330 4.09E-03</div><div> 86 Kerker/Diag.0.50E-01 21.2 0.00069448 -3351.6626775428 2.23E-03</div><div> 87 Kerker/Diag.0.50E-01 21.2 0.00071212 -3351.6601751512 2.50E-03</div><div> 88 Kerker/Diag.0.50E-01 21.2 0.00071489 -3351.6583416901 1.83E-03</div><div> 89 Kerker/Diag.0.50E-01 21.2 0.00072626 -3351.6563706748 1.97E-03</div><div> 90 Kerker/Diag.0.50E-01 21.2 0.00073303 -3351.6548775195 1.49E-03</div><div> 91 Kerker/Diag.0.50E-01 21.2 0.00074416 -3351.6534771356 1.40E-03</div><div> 92 Kerker/Diag.0.50E-01 21.2 0.00074733 -3351.6522970835 1.18E-03</div><div> 93 Kerker/Diag.0.50E-01 21.2 0.00074833 -3351.6514164774 8.81E-04</div><div> 94 Kerker/Diag.0.50E-01 21.3 0.00075969 -3351.6502960166 1.12E-03</div><div> 95 Kerker/Diag.0.50E-01 21.2 0.00076207 -3351.6495772716 7.19E-04</div><div> 96 Kerker/Diag.0.50E-01 21.2 0.00076478 -3351.6488342580 7.43E-04</div><div> 97 Kerker/Diag.0.50E-01 21.2 0.00076859 -3351.6482176505 6.17E-04</div><div> 98 Kerker/Diag.0.50E-01 21.2 0.00077201 -3351.6478189869 3.99E-04</div><div> 99 Kerker/Diag.0.50E-01 21.2 0.00077718 -3351.6471788230 6.40E-04</div><div> 100 Kerker/Diag.0.50E-01 21.2 0.00076611 -3351.6468214062 3.57E-04</div><div> 101 Kerker/Diag.0.50E-01 21.2 0.00076961 -3351.6464263237 3.95E-04</div><div> 102 Kerker/Diag.0.50E-01 21.3 0.00076580 -3351.6461439815 2.82E-04</div><div> 103 Kerker/Diag.0.50E-01 21.2 0.00076393 -3351.6459790493 1.65E-04</div><div> 104 Kerker/Diag.0.50E-01 21.4 0.00076488 -3351.6455835016 3.96E-04</div><div> 105 Kerker/Diag.0.50E-01 21.2 0.00076289 -3351.6454050100 1.78E-04</div><div> 106 Kerker/Diag.0.50E-01 21.2 0.30616579 -3351.6446785703 7.26E-04</div><div> 107 Kerker/Diag.0.50E-01 21.2 0.60322471 -3350.9206544147 7.24E-01</div><div> 108 Kerker/Diag.0.50E-01 21.2 0.29866186 -3352.4532289840 -1.53E+00</div><div> 109 Kerker/Diag.0.50E-01 21.2 0.00800869 -3351.6476937732 8.06E-01</div><div> 110 Kerker/Diag.0.50E-01 21.2 0.00383821 -3351.6276998756 2.00E-02</div><div> 111 Kerker/Diag.0.50E-01 21.2 0.00152736 -3351.6387821837 -1.11E-02</div><div> 112 Kerker/Diag.0.50E-01 21.2 0.00078055 -3351.6357495504 3.03E-03</div><div> 113 Kerker/Diag.0.50E-01 21.2 0.00075457 -3351.6383727392 -2.62E-03</div><div> 114 Kerker/Diag.0.50E-01 21.2 0.00074636 -3351.6384099009 -3.72E-05</div><div> 115 Kerker/Diag.0.50E-01 21.2 0.00073000 -3351.6393329433 -9.23E-04</div><div> 116 Kerker/Diag.0.50E-01 21.2 0.00072599 -3351.6396807305 -3.48E-04</div><div> 117 Kerker/Diag.0.50E-01 21.2 0.00074855 -3351.6401301248 -4.49E-04</div><div> 118 Kerker/Diag.0.50E-01 21.2 0.00072327 -3351.6404141697 -2.84E-04</div><div> 119 Kerker/Diag.0.50E-01 21.2 0.00069885 -3351.6406673507 -2.53E-04</div><div> 120 Kerker/Diag.0.50E-01 21.2 0.00069281 -3351.6408407710 -1.73E-04</div><div> 121 Kerker/Diag.0.50E-01 21.3 0.00068065 -3351.6409765999 -1.36E-04</div><div> 122 Kerker/Diag.0.50E-01 21.3 0.00067013 -3351.6410692008 -9.26E-05</div><div> 123 Kerker/Diag.0.50E-01 21.3 0.00066661 -3351.6411293997 -6.02E-05</div><div> 124 Kerker/Diag.0.50E-01 21.4 0.00065488 -3351.6412753550 -1.46E-04</div><div> 125 Kerker/Diag.0.50E-01 21.3 0.00064919 -3351.6411375925 1.38E-04</div><div> 126 Kerker/Diag.0.50E-01 21.3 0.00064517 -3351.6411891506 -5.16E-05</div><div> 127 Kerker/Diag.0.50E-01 21.2 0.00063392 -3351.6411352500 5.39E-05</div><div> 128 Kerker/Diag.0.50E-01 21.2 0.00062504 -3351.6411064403 2.88E-05</div><div> 129 Kerker/Diag.0.50E-01 21.2 0.00061642 -3351.6410470539 5.94E-05</div><div> 130 Kerker/Diag.0.50E-01 21.2 0.00060773 -3351.6409680773 7.90E-05</div><div> 131 Kerker/Diag.0.50E-01 21.2 0.00059969 -3351.6408737665 9.43E-05</div><div> 132 Kerker/Diag.0.50E-01 21.2 0.00058806 -3351.6408678375 5.93E-06</div><div> 133 Kerker/Diag.0.50E-01 21.2 0.00058159 -3351.6406074486 2.60E-04</div><div> 134 Kerker/Diag.0.50E-01 21.2 0.00057408 -3351.6405478202 5.96E-05</div><div> 135 Kerker/Diag.0.50E-01 21.3 0.00056400 -3351.6403870760 1.61E-04</div><div> 136 Kerker/Diag.0.50E-01 21.2 0.00056068 -3351.6402578106 1.29E-04</div><div> 137 Kerker/Diag.0.50E-01 21.2 0.00055010 -3351.6401133306 1.44E-04</div><div> 138 Kerker/Diag.0.50E-01 21.2 0.25783181 -3351.6396526407 4.61E-04</div><div> 139 Kerker/Diag.0.50E-01 21.2 0.53456465 -3351.0231174967 6.17E-01</div><div> 140 Kerker/Diag.0.50E-01 21.2 0.31570198 -3352.3851653418 -1.36E+00</div><div> 141 Kerker/Diag.0.50E-01 21.2 0.04778203 -3351.5432559696 8.42E-01</div><div> 142 Kerker/Diag.0.50E-01 21.2 0.02091750 -3351.6706018283 -1.27E-01</div><div> 143 Kerker/Diag.0.50E-01 21.2 0.00944344 -3351.6158597894 5.47E-02</div><div> 144 Kerker/Diag.0.50E-01 21.2 0.00407927 -3351.6412724073 -2.54E-02</div><div> 145 Kerker/Diag.0.50E-01 21.2 0.00191425 -3351.6309616554 1.03E-02</div><div> 146 Kerker/Diag.0.50E-01 21.2 0.00081730 -3351.6362612504 -5.30E-03</div><div> 147 Kerker/Diag.0.50E-01 21.2 0.00049805 -3351.6344676525 1.79E-03</div><div> 148 Kerker/Diag.0.50E-01 21.2 0.00047573 -3351.6356751694 -1.21E-03</div><div> 149 Kerker/Diag.0.50E-01 21.2 0.00047084 -3351.6354403034 2.35E-04</div><div> 150 Kerker/Diag.0.50E-01 21.2 0.00045664 -3351.6357376504 -2.97E-04</div><div> 151 Kerker/Diag.0.50E-01 21.2 0.00044816 -3351.6357187290 1.89E-05</div><div> 152 Kerker/Diag.0.50E-01 21.2 0.00044090 -3351.6357708789 -5.21E-05</div><div> 153 Kerker/Diag.0.50E-01 21.2 0.00043470 -3351.6357436333 2.72E-05</div><div> 154 Kerker/Diag.0.50E-01 21.2 0.00042350 -3351.6358141989 -7.06E-05</div><div> 155 Kerker/Diag.0.50E-01 21.2 0.00042034 -3351.6355849395 2.29E-04</div><div> 156 Kerker/Diag.0.50E-01 21.2 0.00041144 -3351.6355684093 1.65E-05</div><div> 157 Kerker/Diag.0.50E-01 21.2 0.22761515 -3351.6351972981 3.71E-04</div><div> 158 Kerker/Diag.0.50E-01 21.2 0.48655576 -3351.0881458146 5.47E-01</div><div> 159 Kerker/Diag.0.50E-01 21.2 0.31304975 -3352.3287134755 -1.24E+00</div><div> 160 Kerker/Diag.0.50E-01 21.2 0.07096435 -3351.4974232182 8.31E-01</div><div> 161 Kerker/Diag.0.50E-01 21.2 0.03108037 -3351.6861749899 -1.89E-01</div><div> 162 Kerker/Diag.0.50E-01 21.2 0.01392176 -3351.6043666332 8.18E-02</div><div> 163 Kerker/Diag.0.50E-01 21.2 0.00606432 -3351.6415236731 -3.72E-02</div><div> 164 Kerker/Diag.0.50E-01 21.2 0.00280988 -3351.6258111364 1.57E-02</div><div> 165 Kerker/Diag.0.50E-01 21.2 0.00119884 -3351.6333811795 -7.57E-03</div><div> 166 Kerker/Diag.0.50E-01 21.2 0.00059979 -3351.6304683502 2.91E-03</div><div> 167 Kerker/Diag.0.50E-01 21.2 0.00034588 -3351.6320735722 -1.61E-03</div><div> 168 Kerker/Diag.0.50E-01 21.2 0.00034585 -3351.6315753960 4.98E-04</div><div> 169 Kerker/Diag.0.50E-01 21.2 0.00033813 -3351.6319288577 -3.53E-04</div><div> 170 Kerker/Diag.0.50E-01 21.2 0.00033252 -3351.6318407443 8.81E-05</div><div> 171 Kerker/Diag.0.50E-01 21.2 0.00032446 -3351.6318914406 -5.07E-05</div><div> 172 Kerker/Diag.0.50E-01 21.2 0.00031710 -3351.6318382336 5.32E-05</div><div> 173 Kerker/Diag.0.50E-01 21.2 0.00031086 -3351.6317879944 5.02E-05</div><div> 174 Kerker/Diag.0.50E-01 21.2 0.00030556 -3351.6317035317 8.45E-05</div><div> 175 Kerker/Diag.0.50E-01 21.2 0.00029874 -3351.6316097684 9.38E-05</div><div> 176 Kerker/Diag.0.50E-01 21.3 0.19837818 -3351.6313110114 2.99E-04</div><div> 177 Kerker/Diag.0.50E-01 21.2 0.43616314 -3351.1525902248 4.79E-01</div><div> 178 Kerker/Diag.0.50E-01 21.2 0.30095468 -3352.2649160486 -1.11E+00</div><div> 179 Kerker/Diag.0.50E-01 21.2 0.08525199 -3351.4680904147 7.97E-01</div><div> 180 Kerker/Diag.0.50E-01 21.2 0.03730933 -3351.6946585741 -2.27E-01</div><div> 181 Kerker/Diag.0.50E-01 21.2 0.01664859 -3351.5962887881 9.84E-02</div><div> 182 Kerker/Diag.0.50E-01 21.2 0.00729260 -3351.6405941131 -4.43E-02</div><div> 183 Kerker/Diag.0.50E-01 21.2 0.00335426 -3351.6215491775 1.90E-02</div><div> 184 Kerker/Diag.0.50E-01 21.2 0.00143689 -3351.6304716017 -8.92E-03</div><div> 185 Kerker/Diag.0.50E-01 21.2 0.00071381 -3351.6268533536 3.62E-03</div><div> 186 Kerker/Diag.0.50E-01 21.2 0.00030096 -3351.6287033296 -1.85E-03</div><div> 187 Kerker/Diag.0.50E-01 21.2 0.00025211 -3351.6280417348 6.62E-04</div><div> 188 Kerker/Diag.0.50E-01 21.2 0.00024793 -3351.6284258700 -3.84E-04</div><div> 189 Kerker/Diag.0.50E-01 21.2 0.00024295 -3351.6282935375 1.32E-04</div><div> 190 Kerker/Diag.0.50E-01 21.2 0.00023769 -3351.6283448068 -5.13E-05</div><div> 191 Kerker/Diag.0.50E-01 21.2 0.00023336 -3351.6282800440 6.48E-05</div><div> 192 Kerker/Diag.0.50E-01 21.3 0.00022899 -3351.6283291476 -4.91E-05</div><div> 193 Kerker/Diag.0.50E-01 21.2 0.00022341 -3351.6281178918 2.11E-04</div><div> 194 Kerker/Diag.0.50E-01 21.2 0.00021942 -3351.6280973138 2.06E-05</div><div> 195 Kerker/Diag.0.50E-01 21.2 0.00021968 -3351.6279704246 1.27E-04</div><div> 196 Kerker/Diag.0.50E-01 21.2 0.16988376 -3351.6277324438 2.38E-04</div><div> 197 Kerker/Diag.0.50E-01 21.2 0.38322298 -3351.2163529478 4.11E-01</div><div> 198 Kerker/Diag.0.50E-01 21.3 0.28015122 -3352.1938048789 -9.77E-01</div><div> 199 Kerker/Diag.0.50E-01 21.3 0.09160498 -3351.4535717035 7.40E-01</div><div> 200 Kerker/Diag.0.50E-01 21.2 0.04004213 -3351.6969345266 -2.43E-01</div><div><br></div><div> Leaving inner SCF loop after reaching 200 steps.</div><div><br></div><div><br></div><div> Electronic density on regular grids: -1110.9999999994 0.0000000006</div><div> Core density on regular grids: 1110.9999999981 -0.0000000019</div><div> Total charge density on r-space grids: -0.0000000013</div><div> Total charge density g-space grids: -0.0000000013</div><div><br></div><div> Overlap energy of the core charge distribution: 0.00000021173715</div><div> Self energy of the core charge distribution: -5851.71069111183988</div><div> Core Hamiltonian energy: 1863.53930811107648</div><div> Hartree energy: 1166.71604746013873</div><div> Exchange-correlation energy: -530.19062390991780</div><div> Electronic entropic energy: -0.05083429737060</div><div> Fermi energy: -0.02676349573542</div><div><br></div><div> Total energy: -3351.69693452656929</div><div><br></div><div> *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***</div><div><br></div><div><br></div><div> Integrated absolute spin density : 1.1289183200</div><div> WARNING: S**2 computation does not yet treat fractional occupied orbitals</div></div></blockquote></div>