22-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 (6D, 7F) 6-31G(d) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.28978299999983 AuxInfo=1/0/N:10,11,13,39,42,45,12,1,34,2;24,25,27,26;17,18,19,20;35,38,41,44,37,40,36,43,33,32;49;4;7/E:(4,5,6);;(3,4);(2,3,4)(5,6);;;/CRV:2.3,3.1,4.1,5-1,6.1,8.3,9.4,10.2;2.3,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;;/rA:49nO3H2HO3HHO3HHCC3OO1HHHCC3OO1HHHCC3O1OHHHHP4P4P4COOOO1O1O1OOO1O1HHHMg6/rB:s1;s1;;s4;s4;;s7;s7;;s10;s2s11;s11;s10;s10;s10;;s17;s18;s18;s17;s17;s17;;s24;s25;s25;s24;s24;s24;s27;;;s1;;s32s35;s32;s33;s34;s32;s33;s34;s32s33;s33;s34;s35;s35;s35;s4s7s19s37s38s42;/rC:.7473,1.9525,-2.3744;.108,2.928,-2.5054;1.5131,1.9592,-2.971;-.595,-3.5463,.3945;.1361,-3.3412,1.0284;-.091,-3.8047,-.4264;-2.3643,-.939,-.5724;-2.4194,-.1291,-1.1212;-2.5274,-.6533,.3531;.5928,5.3575,-1.5092;-.6162,5.0375,-2.389;-.7135,3.8027,-2.8268;-1.4342,5.9108,-2.6826;.2938,5.5886,-.4863;1.0826,6.2521,-1.9122;1.2962,4.5272,-1.4304;1.8328,-2.5705,-3.5093;.9939,-2.8263,-2.2448;.3485,-1.8381,-1.7767;.9788,-4.0013,-1.7876;2.6557,-1.8724,-3.3552;1.1918,-2.1257,-4.281;2.2413,-3.5114,-3.8908;-2.5562,-.3635,-4.1622;-2.4266,1.0223,-3.5742;-2.7551,1.2614,-2.4191;-1.9042,1.9425,-4.3838;-2.4183,-.4664,-5.2383;-3.5299,-.7725,-3.8779;-1.7976,-.9838,-3.6659;-1.6768,2.7513,-3.8328;-1.0442,-.4949,3.2969;1.8244,-1.4768,2.7765;1.4819,1.4566,-.7276;-1.2422,-3.0994,3.6657;-1.4806,-1.7998,4.2114;-1.4827,-.8241,1.8544;1.2278,-1.9704,1.4062;1.6805,2.7939,-.0471;-1.6497,.7037,3.9659;1.9378,-2.6085,3.7853;.299,.6296,-.1923;.5547,-.4388,3.3864;2.9908,-.5226,2.6404;2.6983,.7319,-1.2635;-1.1862,-3.7854,4.5107;-.287,-3.1541,3.147;-2.0568,-3.3976,2.9956;-.2833,-1.2734,.2167;/R:/0/N:17,10,35,18,11,49,20,13,4,7,41,44,39,45,40,36,19,12,38,42,37,43,1,33,34,32,2;24,25,27,26/E:(9,10)(11,12)(13,14);/CRV:4.3,5.3,6.6,7.1,8.1,9.3,10.3,11.1,12.1,13.1,14.1,15.1,23.3,24.4,25.4,26.4,27.2;2.3,4.1 g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-3869386.inp" -scrdir="/tmp/" oldchk=../TS_ASP-ASH/clust_luca_ASP-ASH_WAT2.chk chk=clust_luca_ASP-ASH_WAT2.chk nproc=16 mem=18GB #p b3lyp/6-31g(d) nosymm int=superfinegrid geom=checkpoint guess=read 1/10=5,18=10,26=6,29=2,38=1,40=2,42=15,44=3,172=1/1,23 2/12=2,15=1,29=1,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2103,71=2,72=1,74=-5,75=-7,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1,90=-1/1,2,3,16 1/18=10,26=6,42=15,44=3/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=1,6=6,7=1,11=2,14=-2,25=1,30=1,70=2105,71=2,72=1,74=-5,75=-7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1,90=-1/1,2,3,16 1/18=10,26=6,42=15,44=3/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Reac Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 1 1 16 1 1 16 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 1 24 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 23.9850450 0 1 1 0 1 1 0 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 12.9400000 12.9400000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 10.8000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 3.99D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 1.173638 0.000000 0.970768 1.769042 0.000000 6.301228 7.128806 6.788339 0.000000 6.322660 7.196607 6.781304 0.989126 0.000000 6.135440 7.049224 6.501683 0.997272 1.543612 0.000000 4.614115 4.980166 5.402502 3.296017 3.819105 3.660855 0.000000 3.991436 4.201126 4.821524 4.159672 4.633439 4.406143 0.979817 0.000000 4.995338 5.286016 5.848138 3.479311 3.843883 4.058964 0.982222 1.568430 0.000000 3.516610 2.670188 3.812122 9.182222 9.072834 9.251349 7.019092 6.271097 7.023801 0.000000 3.372872 2.233354 3.787871 9.023815 9.080013 9.072608 6.486411 5.617142 6.599740 1.529012 0.000000 2.400443 1.242360 2.894324 8.024905 8.162131 8.001452 5.503720 4.612840 5.766979 2.420702 1.313674 0.000000 4.530105 3.362561 4.938052 9.980406 10.091385 10.064065 7.227467 6.315720 7.314158 2.406528 1.232091 2.232480 0.000000 4.122098 3.345141 4.564311 9.220167 9.058705 9.401380 7.048497 6.360503 6.901041 1.090536 2.179913 3.111594 2.813081 0.000000 4.337389 3.514490 4.442489 10.205125 10.078463 10.233576 8.086278 7.321856 8.114711 1.096634 2.142069 3.172093 2.654095 1.759484 0.000000 2.796658 2.263790 3.002496 8.490444 8.324831 8.506069 6.634301 5.965056 6.681167 1.091124 2.199195 2.552231 3.307186 1.738622 1.803703 0.000000 4.787841 5.849408 4.572747 4.699526 4.905394 3.837806 5.376110 5.453780 6.132270 8.269875 8.070496 6.896889 9.126217 8.836115 8.997337 7.415260 0.000000 4.786932 5.827917 4.868089 3.163705 3.422710 2.332658 4.199616 4.493081 4.885800 8.226622 8.028201 6.870094 9.078749 8.625140 9.084989 7.404623 1.538804 0.000000 3.858119 4.827471 4.147574 2.919302 3.189534 2.425765 3.101342 3.318358 3.769747 7.204757 6.969863 5.835212 8.002725 7.538166 8.124628 6.444758 2.396044 1.269719 0.000000 5.987144 7.020591 6.100325 2.728628 3.012572 1.742472 4.693758 5.194777 5.299590 9.370936 9.198103 8.052771 10.240744 9.701988 10.254743 8.541854 2.395971 1.260925 2.253186 0.000000 4.385692 5.500656 4.016830 5.237328 5.265173 4.456121 5.815206 5.812644 6.488712 7.741833 7.706211 6.621086 8.818070 8.335260 8.400369 6.819704 1.090070 2.214639 2.795750 3.130768 0.000000 4.523756 5.465076 4.301829 5.202983 5.548114 4.395813 5.273332 5.197229 6.121724 8.002500 7.626214 6.394614 8.604383 8.643855 8.706973 7.238606 1.097392 2.162400 2.658042 3.127369 1.750514 0.000000 5.863934 6.923579 5.594997 5.139045 5.353459 4.186701 6.232262 6.390023 6.994314 9.329920 9.138023 7.959868 10.185585 9.909253 10.029182 8.459640 1.094452 2.175922 3.294226 2.501501 1.773367 1.781520 0.000000 4.412874 4.547202 4.834549 5.894115 6.561863 5.645888 3.640735 3.053139 4.524726 7.048706 6.006524 4.747215 6.543264 7.553935 7.878441 6.798709 4.955826 4.727054 4.037629 5.600819 5.485660 4.143297 5.744455 0.000000 3.518282 3.346341 4.094176 6.322796 6.840448 6.218059 3.586270 2.709823 4.271016 5.672228 4.561080 3.350160 5.067181 6.147023 6.513608 5.544250 5.572651 5.317783 4.371964 6.326591 5.852990 4.847906 6.514888 1.510996 0.000000 3.570245 3.313981 4.359927 5.974625 6.436459 6.060838 2.899028 1.931497 3.376786 5.367892 4.339891 3.285211 4.840527 5.635218 6.316027 5.296773 6.076208 5.549291 4.433045 6.483598 6.322544 5.524235 7.064665 2.391335 1.224515 0.000000 3.326953 2.923833 3.697870 7.394154 7.834074 7.209724 4.800132 3.898919 5.437344 5.114704 3.900891 2.702272 4.343022 5.771953 5.796774 5.064168 5.924303 5.976304 5.115166 7.098008 6.033693 5.113368 6.868316 2.406621 1.332289 2.246788 0.000000 4.906533 5.037154 5.145839 6.673701 7.352582 6.301985 4.690048 4.130874 5.595557 7.542565 6.454352 5.191034 6.940335 8.160851 8.273923 7.296113 5.048573 5.115927 4.638851 5.995262 5.591825 4.086845 5.727048 1.089700 2.232842 3.323659 2.607182 0.000000 5.289709 5.367680 5.806584 5.878924 6.641559 5.738809 3.508982 3.040879 4.349820 7.757843 6.668006 5.474425 7.105378 8.160076 8.630438 7.574178 5.668085 5.229733 4.537932 5.926533 6.304407 4.928312 6.388161 1.093729 2.128619 2.620173 3.204675 1.783223 0.000000 4.094713 4.503385 4.483857 4.949662 5.597550 4.622156 3.145264 2.755444 4.098044 7.111798 6.267547 4.978988 6.973820 7.594738 7.983114 6.703739 3.965055 3.634080 2.984029 4.510185 4.551757 3.258653 4.769892 1.098482 2.104445 2.740862 3.015025 1.767886 1.757991 0.000000 2.939625 2.231317 3.397846 7.661620 8.002296 7.556486 4.972011 4.025048 5.462277 4.164350 2.904437 1.745054 3.371001 4.809568 4.853690 4.214703 6.383067 6.384700 5.421464 7.538801 6.354398 5.675852 7.387605 3.253312 1.902221 2.319748 1.004757 3.588763 3.981630 3.740851 0.000000 6.431420 6.834493 7.200670 4.235183 3.826340 5.072105 4.112334 4.641585 3.300136 7.747894 7.944791 7.488582 8.771462 7.287751 8.785252 7.283274 7.675216 6.348258 5.430077 6.499207 7.735533 8.067460 8.459168 7.611973 7.171115 6.219633 8.103931 8.645114 7.598294 7.020451 7.859412 0.000000 6.281126 7.088504 6.703578 3.976248 3.063094 4.398522 5.389837 5.917633 5.048753 8.160461 8.664575 8.106314 9.746621 7.931479 9.070351 7.350163 6.380248 5.265493 4.800138 5.283897 6.200526 7.115499 6.983376 8.281073 8.040437 7.447424 8.767286 9.124631 8.570146 7.407220 8.591788 3.076378 0.000000 1.870162 2.685720 2.299277 5.531840 5.283311 5.499664 4.533871 4.229552 4.657689 4.076645 4.470444 3.838113 5.671455 4.306195 4.955836 3.155464 4.906916 4.569827 3.638715 5.582576 4.400539 5.054053 5.938308 5.604962 4.854666 4.566324 5.006986 6.265424 6.325477 5.034300 4.614749 5.136748 4.582686 0.000000 8.121798 8.731295 8.787971 3.364460 2.985615 4.309050 4.887592 5.755267 4.313805 10.083048 10.161726 9.490651 11.023664 9.750886 11.134179 9.517302 7.824060 6.325327 5.808771 5.956944 8.123658 8.367990 8.331053 8.395782 8.414766 7.637426 9.521264 9.359339 8.219205 7.650920 9.520917 2.637953 3.581615 6.890527 0.000000 7.900414 8.366061 8.641770 4.289953 3.888664 5.240223 4.940335 5.666492 4.158953 9.394261 9.542568 9.028469 10.343184 8.933335 10.435618 8.920259 8.436922 6.990032 6.261417 6.847184 8.623773 8.908956 9.079052 8.563768 8.335171 7.413388 9.384136 9.589257 8.407902 7.925779 9.244463 1.652115 3.617548 6.616218 1.429594 0.000000 5.528624 5.967973 6.325091 3.213963 3.104590 4.002826 2.584579 3.196067 1.837046 7.337223 7.288065 6.626730 8.120684 7.053897 8.416753 6.866485 6.543012 5.190967 4.191270 5.423809 6.735437 6.818387 7.355092 6.129041 5.811244 4.922532 6.837227 7.163093 6.087211 5.531586 6.720567 1.543150 3.494724 4.545015 2.918141 2.550933 0.000000 5.469244 6.367742 5.889240 2.613341 1.792680 2.909020 4.228709 4.804133 4.116492 7.912099 8.180061 7.417263 9.269115 7.848031 8.868071 7.090056 4.988736 3.757291 3.304778 3.792984 4.971884 5.689404 5.608938 6.921563 6.864031 6.398464 7.657959 7.726873 7.210605 5.987654 7.627445 3.303651 1.574017 4.044940 3.532913 3.903113 2.976825 0.000000 2.644800 2.921233 3.045319 6.750668 6.417322 6.842862 5.529103 5.148468 5.454379 3.145312 3.973963 3.804697 5.134353 3.150538 3.974318 2.250588 6.386415 6.073598 5.120709 7.049604 5.802556 6.509005 7.405790 6.697242 5.696205 5.258265 5.690511 7.374136 7.385319 6.282040 5.060071 5.424329 5.121826 1.513609 7.553782 7.016440 5.168380 5.001580 0.000000 6.892357 7.065013 7.726611 5.650642 5.308425 6.484388 4.879053 5.211954 3.957796 7.527552 7.761080 7.524714 8.447600 6.889182 8.532436 7.239963 8.872747 7.617271 6.590252 7.883449 8.875376 9.170105 9.728054 8.247870 7.586711 6.503897 8.444927 9.310031 8.200016 7.817509 8.063046 1.500256 4.270660 5.692322 3.836650 2.521151 2.611598 4.688593 5.618168 0.000000 7.756358 8.577441 8.166501 4.334947 3.373921 4.825453 6.347027 7.014653 5.961608 9.659096 10.154032 9.583973 11.215189 9.388308 10.568961 8.861821 7.295365 6.107417 5.835673 5.823761 7.214145 8.115053 7.734977 9.402061 9.294735 8.688657 10.109713 10.246366 9.591222 8.491879 9.991358 3.687580 1.520206 6.090832 3.219933 3.538562 4.314107 2.563455 6.628685 4.886020 0.000000 2.590921 3.266451 3.311120 4.310614 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8.145942 8.202270 7.532925 9.251819 9.059427 8.092420 7.307507 9.278081 2.767897 2.719961 6.296408 1.088340 2.095832 2.918268 2.588639 7.034217 4.171872 2.378137 5.073279 2.851028 4.231671 6.576976 1.751563 0.000000 8.057474 8.782926 8.703544 2.987425 2.946478 3.967519 4.342636 5.263460 3.832094 10.196280 10.133443 9.375161 10.935805 9.919573 11.267312 9.649657 7.623960 6.090706 5.566321 5.698802 8.053941 8.069775 8.119576 7.790286 7.931115 7.190143 9.123369 8.747433 7.500974 7.090424 9.220027 3.088065 4.334791 7.082334 1.096138 2.088948 2.869234 3.914489 7.846707 4.233621 4.147577 5.645454 3.964234 5.818264 7.592786 1.790022 1.792839 0.000000 4.236382 5.184987 4.803516 2.302907 2.260052 2.619698 2.254704 2.755997 2.327568 6.907675 6.863400 5.959593 7.848181 6.922010 7.932042 6.207525 4.476891 3.179777 2.169042 3.615190 4.664250 4.809531 5.316259 5.016903 4.928984 4.424592 5.859522 5.913227 5.247122 4.176212 5.908324 3.266854 3.322757 3.393292 4.018681 4.204572 2.081294 2.048245 4.522931 4.453313 4.412619 2.026877 3.382741 4.142519 3.882837 5.056127 3.481482 3.921615 0.000000 0.1538103 0.0820676 0.0734743 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 49 MxSgA2= 49. 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 3.99D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 494 495 495 495 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2932.51447027272 -2932.51549587143 -0.001025598709 -2932.51560046600 -0.000104594571 -2932.51584127329 -0.000240807282 -2932.51584904259 -0.000007769300 -2932.51585032903 -0.000001286443 -2932.51585035483 -0.000000025805 -2932.51585036032 -0.000000005483 -2932.51585036062 -0.000000000298 -2932.51585036066 -0.000000000045 -2932.51585036 10 2.912695149434e+03 -1.591804578701e+04 5.644565609580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 267.590 -10.648 318.865 -8.459 0.499 284.048 -4.26794801e+00 -4.01286463e-01 -7.63321668e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 1 1 8 1 1 8 1 1 6 6 8 8 1 1 1 6 6 8 8 1 1 1 6 6 8 8 1 1 1 1 15 15 15 6 8 8 8 8 8 8 8 8 8 8 1 1 1 12 0.000086558 -0.000802580 -0.001617786 0.000627491 -0.000673227 0.000307955 -0.000077747 0.000164417 -0.000085961 -0.000005093 0.000025643 -0.000005035 -0.000001256 -0.000006666 0.000001787 -0.000002356 -0.000003252 0.000000940 0.000095047 0.000047989 -0.000013995 -0.000039511 -0.000009468 -0.000017117 -0.000018437 0.000003269 -0.000006538 -0.000000000 -0.000000000 -0.000000000 -0.000458838 -0.000749897 -0.000615253 -0.000426195 0.001067273 -0.000160983 -0.000049983 0.000742643 0.000224800 -0.000000000 -0.000000000 -0.000000000 -0.000013558 0.000019437 0.000008498 0.000039274 0.000030005 -0.000024891 -0.000000000 -0.000000000 -0.000000000 0.000014973 0.000008310 0.000006490 0.000065840 0.000095336 0.000052435 -0.000018875 0.000043095 -0.000000820 -0.000000000 -0.000000000 -0.000000000 -0.000000361 -0.000001318 -0.000000362 0.000000311 0.000000047 0.000001485 -0.000000000 -0.000000000 -0.000000000 0.000056101 0.000157675 -0.000027140 0.000000794 -0.000144181 0.000102877 0.000191485 0.000283864 0.000366648 -0.000000000 -0.000000000 -0.000000000 -0.000001653 0.000003137 -0.000000914 -0.000001124 -0.000000590 0.000000041 0.000090165 0.000053318 0.000069806 -0.000020192 -0.000001853 0.000033042 -0.000009266 0.000027214 0.000036440 0.001131790 -0.000892281 0.003212784 -0.000000000 -0.000000000 -0.000000000 0.000008578 0.000009811 -0.000019725 0.000077630 0.000043865 -0.000046900 0.000000835 0.000095333 -0.000057165 -0.000064994 0.000008838 -0.000250618 0.000012268 0.000000769 -0.000011478 0.000001911 0.000001309 -0.000032591 -0.000009342 0.000171208 -0.000352064 0.000019692 0.000006792 -0.000031861 -0.000007606 0.000022414 -0.000044364 -0.000503699 0.000253442 -0.000643471 -0.000000000 -0.000000000 -0.000000000 0.000000105 -0.000001191 0.000000473 -0.000000117 0.000000334 0.000000299 -0.000000000 -0.000000000 -0.000000000 0.003212784 0.000378882 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) Closed 1 1 1 -2932.51585174588 -2932.51585269322 -0.000000947346 -2932.51585276468 -0.000000071461 -2932.51585298486 -0.000000220181 -2932.51585299321 -0.000000008341 -2932.51585299401 -0.000000000809 -2932.51585299405 -0.000000000038 -2932.51585299 7 2.912694156439e+03 -1.591800264235e+04 5.644546596049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51471197714 -2932.51569127544 -0.000979298303 -2932.51579920314 -0.000107927691 -2932.51602079479 -0.000221591657 -2932.51602942440 -0.000008629609 -2932.51603065335 -0.000001228954 -2932.51603068626 -0.000000032909 -2932.51603069070 -0.000000004435 -2932.51603069111 -0.000000000411 -2932.51603069113 -0.000000000018 -2932.51603069 10 2.912713524707e+03 -1.591779124452e+04 5.644316027047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51600864845 -2932.51603459251 -0.000025944062 -2932.51604472418 -0.000010131675 -2932.51605043595 -0.000005711769 -2932.51605085595 -0.000000419999 -2932.51605088371 -0.000000027760 -2932.51605088546 -0.000000001747 -2932.51605088550 -0.000000000038 -2932.51605089 8 2.912707551441e+03 -1.591769306951e+04 5.644289200310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51543810353 -2932.51606035920 -0.000622255673 -2932.51609401772 -0.000033658514 -2932.51622738971 -0.000133371992 -2932.51623216885 -0.000004779138 -2932.51623291829 -0.000000749445 -2932.51623293720 -0.000000018905 -2932.51623293988 -0.000000002684 -2932.51623294003 -0.000000000153 -2932.51623294014 -0.000000000109 -2932.51623294 10 2.912724004670e+03 -1.591730180790e+04 5.643996938694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51619892882 -2932.51623336528 -0.000034436463 -2932.51624395439 -0.000010589105 -2932.51625121737 -0.000007262984 -2932.51625171492 -0.000000497553 -2932.51625175755 -0.000000042633 -2932.51625175986 -0.000000002308 -2932.51625175993 -0.000000000069 -2932.51625176 8 2.912715806870e+03 -1.591722085308e+04 5.643983631025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51612299986 -2932.51639220958 -0.000269209714 -2932.51638049588 0.000011713696 -2932.51643384113 -0.000053345252 -2932.51643477475 -0.000000933616 -2932.51643504268 -0.000000267933 -2932.51643504666 -0.000000003975 -2932.51643504799 -0.000000001331 -2932.51643504817 -0.000000000184 -2932.51643505 9 2.912719066148e+03 -1.591665153565e+04 5.643647057977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51645546544 -2932.51659007454 -0.000134609100 -2932.51657952079 0.000010553743 -2932.51659988353 -0.000020362732 -2932.51660003107 -0.000000147539 -2932.51660011473 -0.000000083664 -2932.51660011520 -0.000000000470 -2932.51660011602 -0.000000000819 -2932.51660011610 -0.000000000085 -2932.51660012 9 2.912715659672e+03 -1.591605732854e+04 5.643323242402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51659590479 -2932.51672752176 -0.000131616969 -2932.51671890547 0.000008616285 -2932.51674269873 -0.000023793255 -2932.51674300697 -0.000000308247 -2932.51674311746 -0.000000110485 -2932.51674311888 -0.000000001421 -2932.51674311958 -0.000000000703 -2932.51674311958 -0.000000000003 -2932.51674312 9 2.912716807885e+03 -1.591551265350e+04 5.643017332605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51678933429 -2932.51686490665 -0.000075572362 -2932.51686154531 0.000003361341 -2932.51686751937 -0.000005974066 -2932.51686754659 -0.000000027213 -2932.51686757252 -0.000000025937 -2932.51686757284 -0.000000000315 -2932.51686757305 -0.000000000212 -2932.51686757309 -0.000000000037 -2932.51686757 9 2.912709100764e+03 -1.591500055911e+04 5.642752613437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51686006977 -2932.51686564691 -0.000005577138 -2932.51686743645 -0.000001789544 -2932.51686840328 -0.000000966828 -2932.51686849676 -0.000000093483 -2932.51686850102 -0.000000004255 -2932.51686850156 -0.000000000546 -2932.51686850158 -0.000000000018 -2932.51686850 8 2.912714601640e+03 -1.591501477488e+04 5.642747622171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51689280257 -2932.51697126408 -0.000078461508 -2932.51696530400 0.000005960077 -2932.51697700663 -0.000011702626 -2932.51697709932 -0.000000092695 -2932.51697715031 -0.000000050989 -2932.51697715053 -0.000000000216 -2932.51697715107 -0.000000000538 -2932.51697715110 -0.000000000036 -2932.51697715 9 2.912713128189e+03 -1.591457383769e+04 5.642507641410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51702592509 -2932.51707067953 -0.000044754441 -2932.51706876644 0.000001913088 -2932.51707221926 -0.000003452813 -2932.51707223445 -0.000000015193 -2932.51707225278 -0.000000018325 -2932.51707225291 -0.000000000134 -2932.51707225308 -0.000000000168 -2932.51707225 8 2.912706678961e+03 -1.591420199366e+04 5.642317535339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51702418147 -2932.51712666535 -0.000102483888 -2932.51712459405 0.000002071307 -2932.51714350366 -0.000018909617 -2932.51714405853 -0.000000554865 -2932.51714415948 -0.000000100948 -2932.51714416177 -0.000000002296 -2932.51714416232 -0.000000000551 -2932.51714416227 0.000000000049 -2932.51714416 9 2.912714002882e+03 -1.591377751676e+04 5.642071571997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51712743622 -2932.51714361324 -0.000016177014 -2932.51714848905 -0.000004875810 -2932.51715148050 -0.000002991455 -2932.51715173085 -0.000000250348 -2932.51715175143 -0.000000020576 -2932.51715175280 -0.000000001372 -2932.51715175282 -0.000000000020 -2932.51715175 8 2.912704066232e+03 -1.591378610439e+04 5.642097860315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51714162424 -2932.51714825273 -0.000006628485 -2932.51714998320 -0.000001730468 -2932.51715120606 -0.000001222860 -2932.51715130215 -0.000000096094 -2932.51715131057 -0.000000008420 -2932.51715131112 -0.000000000554 -2932.51715131109 0.000000000035 -2932.51715131 8 2.912710411549e+03 -1.591377163106e+04 5.642076704006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51714525189 -2932.51715026232 -0.000005010434 -2932.51715161387 -0.000001351552 -2932.51715253242 -0.000000918547 -2932.51715260583 -0.000000073411 -2932.51715261211 -0.000000006283 -2932.51715261255 -0.000000000432 -2932.51715261255 -0.000000000006 -2932.51715261 8 2.912705045802e+03 -1.591377971076e+04 5.642092756714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51717503958 -2932.51721789247 -0.000042852896 -2932.51721503019 0.000002862284 -2932.51721998531 -0.000004955123 -2932.51722001089 -0.000000025579 -2932.51722003016 -0.000000019270 -2932.51722003018 -0.000000000019 -2932.51722003050 -0.000000000322 -2932.51722003 8 2.912701925478e+03 -1.591343437949e+04 5.641911518470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51721657526 -2932.51721993299 -0.000003357731 -2932.51722069695 -0.000000763957 -2932.51722132791 -0.000000630957 -2932.51722137196 -0.000000044057 -2932.51722137646 -0.000000004500 -2932.51722137673 -0.000000000267 -2932.51722137668 0.000000000050 -2932.51722138 8 2.912706783360e+03 -1.591342503744e+04 5.641896861791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51724649507 -2932.51727862516 -0.000032130090 -2932.51727758633 0.000001038831 -2932.51727948729 -0.000001900958 -2932.51727951707 -0.000000029783 -2932.51727952706 -0.000000009988 -2932.51727952716 -0.000000000101 -2932.51727952728 -0.000000000117 -2932.51727953 8 2.912701819557e+03 -1.591319524738e+04 5.641781525505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51726339080 -2932.51732075243 -0.000057361628 -2932.51731763781 0.000003114617 -2932.51732679258 -0.000009154765 -2932.51732694941 -0.000000156829 -2932.51732699851 -0.000000049106 -2932.51732699929 -0.000000000780 -2932.51732699970 -0.000000000406 -2932.51732699956 0.000000000139 -2932.51732700 9 2.912705626020e+03 -1.591289677657e+04 5.641613558481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51732208149 -2932.51732712699 -0.000005045502 -2932.51732811166 -0.000000984672 -2932.51732905883 -0.000000947170 -2932.51732912100 -0.000000062173 -2932.51732912796 -0.000000006954 -2932.51732912834 -0.000000000385 -2932.51732912833 0.000000000010 -2932.51732913 8 2.912700422602e+03 -1.591293614061e+04 5.641644819110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51733999362 -2932.51737068068 -0.000030687061 -2932.51736933596 0.000001344723 -2932.51737172534 -0.000002389379 -2932.51737173938 -0.000000014044 -2932.51737175024 -0.000000010862 -2932.51737175037 -0.000000000130 -2932.51737175064 -0.000000000271 -2932.51737175 8 2.912698636572e+03 -1.591272984281e+04 5.641537801949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51737464553 -2932.51740795602 -0.000033310488 -2932.51740608961 0.000001866415 -2932.51740994390 -0.000003854292 -2932.51740998458 -0.000000040683 -2932.51741000648 -0.000000021895 -2932.51741000668 -0.000000000206 -2932.51741000685 -0.000000000168 -2932.51741001 8 2.912699846596e+03 -1.591256239753e+04 5.641446133058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.46817302277 -2932.50893046302 -0.040757440249 -2932.50760101710 0.001329445923 -2932.51566389580 -0.008062878706 -2932.51579321596 -0.000129320158 -2932.51583757044 -0.000044354477 -2932.51583838368 -0.000000813246 -2932.51583862542 -0.000000241733 -2932.51583863668 -0.000000011268 -2932.51583863875 -0.000000002070 -2932.51583863898 -0.000000000221 -2932.51583864 11 2.912689671872e+03 -1.591844563739e+04 5.644992638771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51583364779 -2932.51583927541 -0.000005627628 -2932.51584140333 -0.000002127917 -2932.51584282952 -0.000001426189 -2932.51584289089 -0.000000061368 -2932.51584289987 -0.000000008979 -2932.51584290020 -0.000000000335 -2932.51584290007 0.000000000127 -2932.51584290 8 2.912688039899e+03 -1.591839868354e+04 5.644961789081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51480499095 -2932.51568486516 -0.000879874201 -2932.51576797711 -0.000083111955 -2932.51597450940 -0.000206532292 -2932.51597982587 -0.000005316466 -2932.51598093252 -0.000001106647 -2932.51598094774 -0.000000015223 -2932.51598095241 -0.000000004668 -2932.51598095293 -0.000000000518 -2932.51598095291 0.000000000013 -2932.51598095 10 2.912700898751e+03 -1.591857602146e+04 5.645139914970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51594097818 -2932.51597955417 -0.000038575994 -2932.51599413569 -0.000014581521 -2932.51600398200 -0.000009846311 -2932.51600439873 -0.000000416727 -2932.51600445678 -0.000000058049 -2932.51600445784 -0.000000001057 -2932.51600445801 -0.000000000177 -2932.51600446 8 2.912695025929e+03 -1.591847512871e+04 5.645071194814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51545809021 -2932.51601022576 -0.000552135550 -2932.51602358983 -0.000013364069 -2932.51614603893 -0.000122449100 -2932.51614864689 -0.000002607963 -2932.51614927454 -0.000000627652 -2932.51614928163 -0.000000007093 -2932.51614928430 -0.000000002662 -2932.51614928454 -0.000000000248 -2932.51614928459 -0.000000000049 -2932.51614928 10 2.912706766204e+03 -1.591845193952e+04 5.645121812433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51612585091 -2932.51614770710 -0.000021856199 -2932.51615425563 -0.000006548524 -2932.51615972684 -0.000005471210 -2932.51615993635 -0.000000209515 -2932.51615996705 -0.000000030695 -2932.51615996772 -0.000000000669 -2932.51615996775 -0.000000000033 -2932.51615997 8 2.912701277173e+03 -1.591834870412e+04 5.645057272367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51595039179 -2932.51623723959 -0.000286847800 -2932.51622449852 0.000012741062 -2932.51627819702 -0.000053698494 -2932.51627884724 -0.000000650220 -2932.51627911227 -0.000000265032 -2932.51627911445 -0.000000002186 -2932.51627911556 -0.000000001109 -2932.51627911565 -0.000000000082 -2932.51627912 9 2.912705076725e+03 -1.591786527054e+04 5.644852784241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51621870009 -2932.51635608496 -0.000137384872 -2932.51634887838 0.000007206581 -2932.51636462699 -0.000015748616 -2932.51636474354 -0.000000116551 -2932.51636482563 -0.000000082086 -2932.51636482616 -0.000000000533 -2932.51636482642 -0.000000000261 -2932.51636482646 -0.000000000042 -2932.51636483 9 2.912700533609e+03 -1.591669333977e+04 5.644285237671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51630939913 -2932.51641417089 -0.000104771757 -2932.51640804537 0.000006125517 -2932.51642544587 -0.000017400494 -2932.51642560366 -0.000000157789 -2932.51642568416 -0.000000080508 -2932.51642568466 -0.000000000494 -2932.51642568502 -0.000000000358 -2932.51642568514 -0.000000000128 -2932.51642569 9 2.912698487975e+03 -1.591524215817e+04 5.643575844632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51639701710 -2932.51646198544 -0.000064968343 -2932.51645923325 0.000002752187 -2932.51646415656 -0.000004923305 -2932.51646418531 -0.000000028748 -2932.51646420360 -0.000000018298 -2932.51646420401 -0.000000000410 -2932.51646420415 -0.000000000136 -2932.51646420 8 2.912685769781e+03 -1.591359090778e+04 5.642747709266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51642563549 -2932.51645583215 -0.000030196667 -2932.51645934060 -0.000003508445 -2932.51646656187 -0.000007221271 -2932.51646677436 -0.000000212490 -2932.51646681308 -0.000000038720 -2932.51646681360 -0.000000000518 -2932.51646681372 -0.000000000120 -2932.51646681 8 2.912694954717e+03 -1.591373905040e+04 5.642833447104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643007579 -2932.51645641782 -0.000026342032 -2932.51646007909 -0.000003661272 -2932.51646645873 -0.000006379635 -2932.51646665143 -0.000000192705 -2932.51646668480 -0.000000033365 -2932.51646668542 -0.000000000620 -2932.51646668538 0.000000000038 -2932.51646669 8 2.912687350406e+03 -1.591359719183e+04 5.642750195800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643128101 -2932.51645704976 -0.000025768751 -2932.51646072637 -0.000003676610 -2932.51646692072 -0.000006194347 -2932.51646711058 -0.000000189863 -2932.51646714374 -0.000000033156 -2932.51646714402 -0.000000000283 -2932.51646714417 -0.000000000145 -2932.51646714 8 2.912694870385e+03 -1.591372974624e+04 5.642828681587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643116736 -2932.51645679949 -0.000025632128 -2932.51646035055 -0.000003551065 -2932.51646655117 -0.000006200617 -2932.51646673874 -0.000000187569 -2932.51646677122 -0.000000032481 -2932.51646677173 -0.000000000509 -2932.51646677177 -0.000000000038 -2932.51646677 8 2.912687349035e+03 -1.591359683810e+04 5.642750069071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643165012 -2932.51645721345 -0.000025563335 -2932.51646083391 -0.000003620458 -2932.51646697662 -0.000006142712 -2932.51646716450 -0.000000187882 -2932.51646719735 -0.000000032843 -2932.51646719782 -0.000000000470 -2932.51646719792 -0.000000000105 -2932.51646720 8 2.912694858640e+03 -1.591372899461e+04 5.642828291213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643130566 -2932.51645685878 -0.000025553122 -2932.51646038753 -0.000003528756 -2932.51646656735 -0.000006179818 -2932.51646675408 -0.000000186728 -2932.51646678649 -0.000000032411 -2932.51646678689 -0.000000000395 -2932.51646678707 -0.000000000187 -2932.51646679 8 2.912687345903e+03 -1.591359672283e+04 5.642750028461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643172389 -2932.51645724795 -0.000025524063 -2932.51646085508 -0.000003607134 -2932.51646698808 -0.000006132993 -2932.51646717570 -0.000000187621 -2932.51646720853 -0.000000032832 -2932.51646720890 -0.000000000370 -2932.51646720899 -0.000000000089 -2932.51646721 8 2.912694856491e+03 -1.591372880672e+04 5.642828194977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643132997 -2932.51645686951 -0.000025539549 -2932.51646039366 -0.000003524148 -2932.51646656973 -0.000006176064 -2932.51646675620 -0.000000186470 -2932.51646678866 -0.000000032468 -2932.51646678912 -0.000000000457 -2932.51646678931 -0.000000000190 -2932.51646679 8 2.912687344693e+03 -1.591359670477e+04 5.642750023167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643173599 -2932.51645725416 -0.000025518172 -2932.51646085869 -0.000003604528 -2932.51646699027 -0.000006131586 -2932.51646717774 -0.000000187465 -2932.51646721048 -0.000000032738 -2932.51646721086 -0.000000000383 -2932.51646721105 -0.000000000187 -2932.51646721 8 2.912694856142e+03 -1.591372877213e+04 5.642828177337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643133387 -2932.51645687125 -0.000025537376 -2932.51646039453 -0.000003523288 -2932.51646657004 -0.000006175502 -2932.51646675664 -0.000000186605 -2932.51646678894 -0.000000032303 -2932.51646678937 -0.000000000423 -2932.51646678960 -0.000000000232 -2932.51646679 8 2.912687344419e+03 -1.591359670192e+04 5.642750022461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643173789 -2932.51645725520 -0.000025517315 -2932.51646085925 -0.000003604053 -2932.51646699054 -0.000006131280 -2932.51646717808 -0.000000187549 -2932.51646721089 -0.000000032809 -2932.51646721132 -0.000000000428 -2932.51646721143 -0.000000000106 -2932.51646721 8 2.912694856090e+03 -1.591372876613e+04 5.642828174298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643133442 -2932.51645687160 -0.000025537174 -2932.51646039472 -0.000003523124 -2932.51646657011 -0.000006175388 -2932.51646675675 -0.000000186646 -2932.51646678899 -0.000000032238 -2932.51646678945 -0.000000000458 -2932.51646678952 -0.000000000071 -2932.51646679 8 2.912687344363e+03 -1.591359670154e+04 5.642750022397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643173812 -2932.51645725539 -0.000025517272 -2932.51646085932 -0.000003603931 -2932.51646699066 -0.000006131339 -2932.51646717815 -0.000000187489 -2932.51646721093 -0.000000032787 -2932.51646721135 -0.000000000415 -2932.51646721145 -0.000000000101 -2932.51646721 8 2.912694856086e+03 -1.591372876540e+04 5.642828173936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643133432 -2932.51645687157 -0.000025537249 -2932.51646039466 -0.000003523090 -2932.51646657002 -0.000006175357 -2932.51646675668 -0.000000186666 -2932.51646678900 -0.000000032316 -2932.51646678944 -0.000000000436 -2932.51646678967 -0.000000000236 -2932.51646679 8 2.912687344348e+03 -1.591359670144e+04 5.642750022363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643173816 -2932.51645725541 -0.000025517253 -2932.51646085933 -0.000003603919 -2932.51646699065 -0.000006131322 -2932.51646717807 -0.000000187424 -2932.51646721090 -0.000000032828 -2932.51646721132 -0.000000000422 -2932.51646721145 -0.000000000124 -2932.51646721 8 2.912694856082e+03 -1.591372876501e+04 5.642828173733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643133438 -2932.51645687152 -0.000025537140 -2932.51646039467 -0.000003523157 -2932.51646657005 -0.000006175375 -2932.51646675665 -0.000000186598 -2932.51646678894 -0.000000032290 -2932.51646678943 -0.000000000494 -2932.51646678961 -0.000000000180 -2932.51646679 8 2.912687344350e+03 -1.591359670144e+04 5.642750022366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643173817 -2932.51645725531 -0.000025517141 -2932.51646085932 -0.000003604005 -2932.51646699071 -0.000006131388 -2932.51646717804 -0.000000187331 -2932.51646721087 -0.000000032833 -2932.51646721137 -0.000000000500 -2932.51646721145 -0.000000000075 -2932.51646721 8 2.912694856083e+03 -1.591372876509e+04 5.642828173776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643133443 -2932.51645687153 -0.000025537103 -2932.51646039463 -0.000003523101 -2932.51646657007 -0.000006175440 -2932.51646675668 -0.000000186607 -2932.51646678902 -0.000000032343 -2932.51646678941 -0.000000000389 -2932.51646678962 -0.000000000207 -2932.51646679 8 2.912687344348e+03 -1.591359670143e+04 5.642750022361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.51643173815 -2932.51645725535 -0.000025517203 -2932.51646085938 -0.000003604028 -2932.51646699067 -0.000006131295 -2932.51646717809 -0.000000187417 -2932.51646721094 -0.000000032848 -2932.51646721134 -0.000000000400 -2932.51646721143 -0.000000000092 -2932.51646721 8 2.912694856083e+03 -1.591372876509e+04 5.642828173775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2415919104 LenX= 2415397578 LenY= 2415143058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) -19.05769 -19.05297 -19.04224 -19.04143 -19.03076 -19.01207 -19.01066 -19.00467 -18.99373 -18.99195 -18.97981 -18.95946 -18.95786 -18.95413 -18.94248 -18.94201 -18.92489 -18.92415 -10.24127 -10.20235 -10.17686 -10.11295 -10.10910 -10.07962 -10.07905 -6.52331 -6.49322 -6.48136 -4.68807 -4.68699 -4.68520 -4.65982 -4.65527 -4.65438 -4.64747 -4.64408 -4.64271 -2.92203 -1.66753 -1.66675 -1.66634 -1.01326 -0.95705 -0.92466 -0.92410 -0.92339 -0.91627 -0.89924 -0.87312 -0.86840 -0.86742 -0.83850 -0.83553 -0.83338 -0.80692 -0.79282 -0.77639 -0.76556 -0.76184 -0.74778 -0.66769 -0.62644 -0.61651 -0.57254 -0.52435 -0.47956 -0.45194 -0.43029 -0.41437 -0.41191 -0.40817 -0.39953 -0.39300 -0.38830 -0.38721 -0.37855 -0.35261 -0.34429 -0.34077 -0.33707 -0.33595 -0.33353 -0.33104 -0.32608 -0.32400 -0.32260 -0.31055 -0.30595 -0.30504 -0.29743 -0.29194 -0.28803 -0.28076 -0.27316 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0.74845 0.75222 0.76525 0.77668 0.78532 0.79843 0.80124 0.80766 0.81736 0.83541 0.84104 0.84503 0.85021 0.86083 0.86558 0.88389 0.89970 0.91358 0.91953 0.92413 0.94166 0.94733 0.94984 0.95504 0.95931 0.96301 0.96669 0.97565 0.97832 0.98524 0.98874 0.99078 0.99470 0.99954 1.00406 1.01451 1.01900 1.02780 1.03573 1.04141 1.05261 1.05618 1.05866 1.06689 1.07692 1.08768 1.09302 1.10467 1.11014 1.11303 1.12183 1.12548 1.13001 1.13529 1.13824 1.14980 1.15241 1.15736 1.16584 1.16872 1.18134 1.18877 1.19324 1.19585 1.20234 1.20546 1.20686 1.20984 1.21918 1.22614 1.23274 1.23452 1.24806 1.25788 1.26194 1.26672 1.28056 1.28075 1.28582 1.30024 1.30693 1.31538 1.32223 1.32843 1.33952 1.34228 1.35265 1.35735 1.36811 1.38085 1.38312 1.38963 1.39428 1.40327 1.41287 1.41954 1.43616 1.44714 1.46543 1.47200 1.48243 1.48647 1.49731 1.50778 1.51384 1.51903 1.52374 1.54232 1.54482 1.55225 1.55720 1.58123 1.59727 1.60253 1.61378 1.63145 1.64866 1.65805 1.66796 1.67491 1.69112 1.69676 1.71288 1.71516 1.72183 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3.06543 3.07447 3.11094 3.15155 3.20202 3.23509 3.65629 3.67408 3.69194 3.86919 3.94872 3.97486 3.99658 4.00711 4.01570 4.03023 4.04985 4.09553 4.12288 4.12647 4.15262 4.18263 4.21333 4.23434 4.23975 4.27160 4.29923 4.36126 4.37063 4.37870 4.45626 4.50907 4.54047 4.57513 4.57748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O H H O H H O H H C C O O H H H C C O O H H H C C O O H H H H P P P C O O O O O O O O O O H H H Mg -0.802514 0.501255 0.411553 -0.860122 0.455718 0.437283 -0.842007 0.461639 0.458131 -0.557602 0.576880 -0.660959 -0.572869 0.167099 0.131208 0.204797 -0.524641 0.603288 -0.560365 -0.622968 0.171547 0.141257 0.123631 -0.548055 0.598199 -0.502687 -0.605184 0.159680 0.177382 0.234382 0.437565 1.203977 1.137513 1.140110 -0.220852 -0.567928 -0.736631 -0.762800 -0.701181 -0.674776 -0.752312 -0.687231 -0.685586 -0.715290 -0.729015 0.110488 0.189525 0.134722 0.524743 -4.00000 -4.86045985e+00 5.02515044e-01 -8.08264260e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.8480 -1.0200 -19.4017 22.2519 -287.6331 -350.5172 -342.6965 33.0018 -25.5449 48.1543 39.3158 -23.5682 -15.7476 33.0018 -25.5449 48.1543 -125.5056 -212.6842 -357.5933 54.9619 -7.4973 -103.5912 -7.2793 9.3924 165.7165 -27.1642 -3910.5236 -11224.1460 -10828.6751 403.9294 -592.6110 1155.1470 2654.6669 -581.4842 2290.9165 -2302.5408 -2570.8358 -3724.3289 768.5796 -602.2486 627.7070