Gaussian 16 17-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 (5D, 7F) 6-311+G(d,p) 434.02009999999984 2 1 AuxInfo=1/0/N:23,15,21,12,28,33,1,27,2,30,32,29,3,18,10,4,19,8,34,39,11,20,5,9/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:39nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHC3C3CC3HC3C3BrHHHHBr/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s23;s27;s18s27;s28;s28;s29;s30s32;s30;s33;s11;s29;s21;s32;/rC:-4.1,-2.6925,.9977;-2.7633,-2.652,.625;-2.4343,-1.2922,.551;-3.5512,-.5386,.8603;-4.5518,-1.4128,1.1375;-5.4951,-1.1513,1.4035;-4.7562,-3.5323,1.1689;-3.5461,.8872,.7532;-4.4332,1.6708,.9548;-1.1345,-.7709,.2208;-.1856,-1.6708,.1291;-.3502,-3.0906,.5576;.4356,-3.6587,.0633;-.1662,-3.1064,1.6362;-1.7323,-3.6681,.2424;-1.8198,-3.899,-.8232;-1.8432,-4.6046,.7897;-.9929,.6597,.0565;-2.1855,1.438,.2044;-2.2974,2.6971,-.1037;-1.386,3.488,-.9385;-1.9958,4.2253,-1.4598;-.6922,2.5838,-1.9436;.0018,3.2003,-2.5248;-1.4078,2.1614,-2.6554;-3.2034,3.1051,.1506;.1264,1.4815,-1.3239;.8812,.631,-2.178;.3635,1.4426,.1204;2.0172,.0382,-1.6953;.6344,.578,-3.2317;1.581,.7271,.5788;2.403,.1172,-.3015;3.1357,-.9202,-2.8307;3.3322,-.3398,.0187;.7625,-1.3768,-.0618;.2123,2.3593,.6854;-.6813,4.0378,-.3116;1.9162,.7582,2.4102; g16 Output=A4_NoSulfurBridge_2Br_TS2_IRC_R.log nprocshared=32 mem=64GB #p irc=(calcfc,maxpoints=500,reverse,lqa,nogradstop) 6-311+g(d,p) nosy 1/10=4,18=10,22=2,26=3,38=1,42=500,44=3,45=2,108=-1,172=1/1,23 2/12=2,15=1,17=6,18=5,29=1,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3 4//1 5/5=4,38=5/2 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=1,20=2,30=2,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=10,22=2,26=3,42=500,44=3,45=2,108=-1/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=4,38=5/2 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=1,20=2,30=2,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=10,22=2,26=3,42=500,44=3,45=2,108=-1/23(-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 Title Card Required 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 12 12 12 12 14 1 1 12 16 12 14 12 1 1 12 1 1 12 12 14 12 1 12 1 1 1 12 12 12 12 1 12 12 79 1 1 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 78.9183361 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 2 1 1 0 0 0 2 0 1 1 0 1 1 0 0 2 0 1 0 1 1 1 0 0 0 0 1 0 0 3 1 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) 0.10000e-02 0.10000e-05 F 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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= 670 RedAO= T EigKep= 1.42D-06 NBF= 670 NBsUse= 664 1.00D-06 EigRej= 9.35D-07 NBFU= 664 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 0 434.02009999999984 AuxInfo=1/0/N:23,15,21,12,28,33,1,27,2,30,32,29,3,18,10,4,19,8,34,39,11,20,5,9/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:39nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHC3C3CC3HC3C3BrHHHHBr/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s23;s27;s18s27;s28;s28;s29;s30s32;s30;s33;s11;s29;s21;s32;/rC:-4.1,-2.6925,.9977;-2.7633,-2.652,.625;-2.4343,-1.2922,.551;-3.5512,-.5386,.8603;-4.5518,-1.4128,1.1375;-5.4951,-1.1513,1.4035;-4.7562,-3.5323,1.1689;-3.5461,.8872,.7533;-4.4332,1.6708,.9548;-1.1346,-.7709,.2208;-.1856,-1.6708,.1291;-.3502,-3.0906,.5577;.4356,-3.6587,.0633;-.1662,-3.1064,1.6362;-1.7323,-3.6681,.2425;-1.8198,-3.899,-.8232;-1.8432,-4.6046,.7897;-.9929,.6597,.0565;-2.1855,1.438,.2044;-2.2974,2.6971,-.1036;-1.386,3.488,-.9385;-1.9958,4.2253,-1.4598;-.6922,2.5838,-1.9436;.0018,3.2003,-2.5247;-1.4078,2.1614,-2.6554;-3.2034,3.1051,.1506;.1264,1.4815,-1.3239;.8812,.631,-2.178;.3635,1.4426,.1204;2.0172,.0382,-1.6953;.6344,.578,-3.2317;1.581,.7271,.5788;2.403,.1172,-.3015;3.1357,-.9202,-2.8307;3.3322,-.3398,.0187;.7625,-1.3768,-.0618;.2123,2.3593,.6854;-.6813,4.0378,-.3116;1.9162,.7582,2.4102; 0.000000 1.388293 0.000000 2.221515 1.401049 0.000000 2.226900 2.267731 1.382419 0.000000 1.364278 2.235439 2.200599 1.357286 0.000000 2.118094 3.212657 3.180471 2.109282 1.014363 0.000000 1.079430 2.245503 3.285008 3.241791 2.129565 2.504089 0.000000 3.630537 3.627054 2.454970 1.429878 2.539532 2.894265 4.601005 0.000000 4.376230 4.645919 3.596986 2.380887 3.091325 3.048465 5.217554 1.200678 0.000000 3.618045 2.520921 1.438776 2.510617 3.595870 4.534093 4.651962 2.974620 4.169151 0.000000 4.137773 2.802395 2.319034 3.625452 4.488601 5.484986 5.043495 4.269198 5.467221 1.311030 0.000000 3.796483 2.453555 2.752781 4.104966 4.561243 5.562976 4.470043 5.106401 6.284918 2.471839 1.492217 0.000000 4.730623 3.400297 3.751597 5.124923 5.574284 6.577008 5.309731 6.082390 7.273522 3.290860 2.083742 1.088405 0.000000 4.006731 2.823799 3.100535 4.319008 4.727635 5.681027 4.633294 5.305888 6.441560 2.897561 2.081512 1.094241 1.772371 0.000000 2.669866 1.497192 2.496537 3.671972 3.719808 4.673429 3.165523 4.929632 6.025450 2.958300 2.528704 1.530679 2.175349 2.170390 0.000000 3.157659 2.131295 3.010199 4.138101 4.182063 5.100603 3.567284 5.326637 6.404230 3.368177 2.922746 2.172523 2.435253 3.067755 1.093906 0.000000 2.965276 2.164793 3.373216 4.410726 4.200639 5.063501 3.127172 5.749910 6.790930 3.939982 3.433857 2.138909 2.572051 2.402754 1.090383 1.760704 0.000000 4.666679 3.798111 2.476342 2.937270 4.257992 5.036327 5.742261 2.656390 3.696675 1.446971 2.467453 3.837906 4.548561 4.166885 4.394460 4.715887 5.382767 0.000000 4.621251 4.152038 2.763342 2.490522 3.820685 4.369891 5.678304 1.567157 2.381104 2.446200 3.697284 4.899154 5.732930 5.174883 5.126296 5.447326 6.080563 1.431762 0.000000 5.788813 5.418639 4.044989 3.601595 4.849179 5.225593 6.816964 2.359945 2.595235 3.672135 4.857241 6.142252 6.920539 6.422653 6.399598 6.652414 7.370212 2.424565 1.301077 0.000000 7.022361 6.483973 5.115449 4.913043 6.192792 6.625163 8.067504 3.780534 4.021501 4.421011 5.403156 6.825690 7.442930 7.183574 7.261137 7.400621 8.287736 3.023853 2.479504 1.467383 0.000000 7.636919 7.227235 5.888786 5.522424 6.713238 7.025014 8.643509 4.294627 4.277460 5.341118 6.369067 7.765341 8.389770 8.166171 8.079097 8.151052 9.113210 4.002240 3.251825 2.065270 1.089554 0.000000 6.935660 6.188776 4.927551 5.077926 6.353174 6.944160 7.975607 4.277405 4.819697 4.016714 4.759647 6.210655 6.653412 6.743157 6.704189 6.674785 7.776170 2.791526 2.855979 2.444389 1.519613 2.151250 0.000000 7.997362 7.198398 5.964658 6.169472 7.445060 8.036374 9.033832 5.355699 5.840898 4.959813 5.550312 7.014368 7.343850 7.557576 7.605218 7.524194 8.677952 3.755875 3.916404 3.376590 2.127173 2.484940 1.095220 0.000000 6.644826 5.980633 4.823059 4.923898 6.086589 6.644889 7.632561 4.220779 4.735772 4.116505 4.892173 6.247115 6.683050 6.907223 6.518121 6.344700 7.605124 3.127536 3.050685 2.754968 2.169795 2.456544 1.094102 1.755937 0.000000 5.927365 5.793411 4.481983 3.728491 4.817042 4.993825 6.892280 2.323736 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3.776144 3.331834 4.524336 4.388679 5.074886 5.616900 5.566308 6.529392 3.537686 4.819817 5.312170 4.904658 5.804399 3.725928 3.840445 4.142519 6.329937 2.407506 1.369256 2.829056 0.000000 7.141371 6.070598 5.217594 5.959128 7.067612 7.876979 8.082033 5.783826 6.663517 4.107152 4.126115 5.365426 5.370850 6.157331 5.974990 5.645129 7.012147 3.669730 4.527533 4.782399 4.220081 4.833247 2.728059 2.788656 2.647663 5.705739 2.171187 1.083553 3.472370 2.136345 0.000000 6.644051 5.503998 4.494545 5.293508 6.519443 7.367497 7.658397 5.132580 6.099400 3.121919 3.012148 4.278486 4.562140 4.343633 5.514433 5.910324 6.340116 2.627181 3.851204 4.403270 4.327549 5.402419 3.870033 4.271131 4.631427 5.359943 2.511019 2.845820 1.484682 2.415861 3.929148 0.000000 7.202192 5.934453 5.110023 6.101870 7.265084 8.179021 8.169143 6.090779 7.122229 3.684525 3.175375 4.313746 4.273257 4.554926 5.632471 5.850937 6.443300 3.457513 4.801533 5.365578 5.111244 6.129220 4.284963 4.496034 4.923600 6.369021 2.844209 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0.82560 0.83359 0.84504 0.85112 0.85918 0.87064 0.87503 0.87722 0.89977 0.90281 0.91111 0.92117 0.92727 0.93347 0.94058 0.94747 0.96107 0.96289 0.96812 0.97365 0.98821 1.00185 1.00959 1.01762 1.03155 1.03623 1.04745 1.06057 1.06594 1.07854 1.08566 1.09439 1.10200 1.12720 1.15337 1.15864 1.17516 1.18795 1.20191 1.21550 1.22268 1.23056 1.24600 1.26563 1.27369 1.28892 1.30341 1.30766 1.31762 1.33322 1.33911 1.34119 1.34565 1.35134 1.35898 1.36212 1.37140 1.38369 1.38726 1.39962 1.40926 1.41168 1.41696 1.41719 1.42803 1.43347 1.45325 1.45573 1.46783 1.47012 1.48274 1.48489 1.49410 1.50380 1.50615 1.51140 1.52102 1.52543 1.53609 1.54854 1.55728 1.56720 1.57073 1.57323 1.59280 1.59500 1.60150 1.61151 1.62020 1.62598 1.62740 1.63832 1.65735 1.66784 1.67993 1.68233 1.69890 1.71075 1.71643 1.71961 1.72434 1.74614 1.75404 1.76413 1.77821 1.78035 1.78986 1.80374 1.80567 1.80961 1.81629 1.82721 1.83870 1.84164 1.85711 1.86068 1.86736 1.87995 1.88473 1.88829 1.90851 1.91926 1.92770 1.93376 1.94996 1.96029 1.96868 1.97699 1.98401 1.99897 2.00613 2.01809 2.03466 2.04569 2.06167 2.07904 2.08062 2.10794 2.12325 2.13274 2.14545 2.15613 2.17682 2.18265 2.19136 2.21216 2.22445 2.22801 2.25012 2.25673 2.26504 2.27174 2.27619 2.29290 2.31397 2.32033 2.33327 2.33459 2.34972 2.35078 2.36542 2.39837 2.41845 2.43022 2.44454 2.46532 2.47808 2.48799 2.49099 2.49380 2.51372 2.52691 2.53388 2.53609 2.55143 2.55538 2.57262 2.58860 2.60067 2.60582 2.61702 2.62491 2.62941 2.64883 2.65245 2.65481 2.67229 2.67410 2.68235 2.70857 2.71299 2.71786 2.73005 2.73474 2.73723 2.75584 2.77077 2.77943 2.78689 2.80028 2.80702 2.82134 2.83214 2.84032 2.85668 2.87464 2.89794 2.90827 2.91859 2.95103 2.95991 2.97866 2.99813 3.01448 3.04569 3.07018 3.07638 3.11614 3.13216 3.13739 3.15440 3.16878 3.18632 3.21777 3.25493 3.27756 3.31612 3.31827 3.38725 3.40492 3.42185 3.45396 3.48510 3.49625 3.51983 3.54875 3.55771 3.56984 3.57809 3.59475 3.59982 3.65770 3.72345 3.77897 3.78637 3.80613 3.82496 3.84874 3.89417 3.91185 3.95004 4.01384 4.02571 4.06090 4.08557 4.11293 4.11709 4.13424 4.16190 4.17199 4.19620 4.21240 4.30787 4.32458 4.46953 4.47422 4.48330 4.51048 4.59868 4.63537 4.71971 4.80614 4.88658 4.93677 4.95494 5.15623 5.63666 6.70319 6.72359 7.44598 7.46310 7.54298 7.55843 7.62427 7.63028 23.39230 23.46794 23.60122 23.61668 23.67981 23.68480 23.70202 23.72295 23.74979 23.75187 23.77185 23.79217 23.82489 23.86068 23.92672 23.93206 23.97884 23.98645 35.44920 35.49308 35.50942 48.21156 48.23017 49.91457 290.58962 290.60764 290.69005 290.70839 290.80485 290.809461020 .789801020 .81551 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 C C C C N H H C O C N C H H C H H C C N C H C H H H C C C C H C C Br H H H H Br -0.184739 0.726564 1.097326 -0.432125 -0.102046 0.398460 0.207417 -0.978878 -0.182964 -0.026790 0.111519 -0.299031 0.238930 0.256360 -0.658843 0.264609 0.252532 -0.017213 0.438604 -0.156025 -0.275832 0.261845 -0.347587 0.286969 0.270897 0.392818 -0.702807 -0.112188 -0.855041 0.455909 0.224397 0.876018 -0.824683 0.145394 0.254715 0.306845 0.246926 0.254851 0.186890 2.00000 -8.6334 -0.1565 -2.0060 8.8648 -84.6056 -86.2991 -132.8626 8.9952 -12.9108 -15.6594 16.6501 14.9567 -31.6069 8.9952 -12.9108 -15.6594 -4.4673 5.2548 6.7919 -49.6859 -100.9992 51.8127 90.5106 15.0032 -1.7693 55.8984 -4289.0307 -2331.7222 -2108.6284 337.8819 218.0847 -92.7689 -90.6009 606.7688 99.8981 -1108.5520 -1160.8767 -841.3725 -99.7025 175.9143 -65.1679 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 0 434.02009999999984 AuxInfo=1/0/N:23,15,21,12,28,33,1,27,2,30,32,29,3,18,10,4,19,8,34,39,11,20,5,9/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:39nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHC3C3CC3HC3C3BrHHHHBr/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s23;s27;s18s27;s28;s28;s29;s30s32;s30;s33;s11;s29;s21;s32;/rC:-4.3598,-2.3449,1.9029;-3.0731,-2.4876,1.4004;-2.6433,-1.1894,1.0989;-3.6531,-.2954,1.3866;-4.6882,-1.0205,1.8864;-5.5745,-.6343,2.1908;-5.0596,-3.0831,2.2635;-3.5557,1.0852,1.0064;-4.3717,1.9594,1.1306;-1.3708,-.8375,.5216;-.5365,-1.8546,.3786;-.7313,-3.164,1.0632;-.0833,-3.8816,.5637;-.3827,-3.0371,2.0926;-2.1864,-3.6446,1.0548;-2.4562,-4.0305,.0674;-2.2761,-4.4689,1.7633;-1.1356,.5226,.183;-2.2149,1.4133,.2731;-2.2412,2.6315,-.2271;-1.4033,3.2135,-1.2873;-2.0561,3.8776,-1.8536;-.8274,2.1677,-2.2451;-.4896,2.673,-3.152;-1.6209,1.4746,-2.5539;-3.0728,3.162,.041;.3064,1.3727,-1.6677;1.3468,.9258,-2.4242;.2354,1.1077,-.2014;2.4204,.2482,-1.7963;1.39,1.1118,-3.4911;1.4273,.4199,.3794;2.4715,.0143,-.3943;3.8368,-.3084,-2.8196;3.3494,-.4486,.04;.3668,-1.7078,-.051;.2577,2.1011,.2844;-.6179,3.8386,-.8528;1.489,.2174,2.224; 0.000000 1.388784 0.000000 2.219993 1.400371 0.000000 2.228609 2.267715 1.379042 0.000000 1.364564 2.235402 2.197770 1.359040 0.000000 2.117651 3.211945 3.176830 2.110265 1.013608 0.000000 1.079094 2.246252 3.283401 3.243175 2.129343 2.503379 0.000000 3.635376 3.626675 2.452427 1.435243 2.547743 2.904308 4.606091 0.000000 4.373025 4.640530 3.592020 2.380244 3.090494 3.049222 5.213686 1.202286 0.000000 3.621424 2.528399 1.440920 2.500198 3.591789 4.527497 4.656558 2.950431 4.147062 0.000000 4.145140 2.806962 2.323795 3.627773 4.495069 5.491330 5.051750 4.260483 5.460795 1.323296 0.000000 3.813478 2.460727 2.748908 4.107450 4.574852 5.579229 4.492348 5.102566 6.285392 2.472911 1.490399 0.000000 4.737525 3.403261 3.753434 5.126600 5.580350 6.583762 5.318882 6.076349 7.268301 3.305472 2.085264 1.088237 0.000000 4.041378 2.831790 3.084157 4.325668 4.758798 5.721695 4.680196 5.314206 6.465434 2.877992 2.088012 1.094242 1.772110 0.000000 2.670660 1.498104 2.497808 3.671361 3.719704 4.672440 3.167213 4.924241 6.015459 2.971467 2.526612 1.532419 2.172682 2.167771 0.000000 3.135993 2.130296 3.028401 4.138152 4.165395 5.076124 3.535254 5.316088 6.377946 3.402938 2.918380 2.172014 2.428856 3.063940 1.093995 0.000000 2.978695 2.166162 3.366232 4.410920 4.210005 5.076021 3.149318 5.749563 6.790704 3.943150 3.431944 2.139907 2.567620 2.396512 1.090577 1.760913 0.000000 4.645024 3.781116 2.458168 2.907825 4.231228 5.007293 5.720681 2.617441 3.665264 1.421161 2.459300 3.811750 4.544109 4.109116 4.385180 4.742162 5.358414 0.000000 4.623988 4.150195 2.763900 2.495571 3.826664 4.376874 5.680743 1.563024 2.384370 2.416621 3.675203 4.876191 5.715215 5.145236 5.118042 5.453037 6.068290 1.402230 0.000000 5.812985 5.435648 4.064367 3.628264 4.877727 5.255729 6.841252 2.374989 2.614221 3.654049 4.837165 6.126453 6.906697 6.400674 6.405976 6.672024 7.374189 2.416227 1.317211 0.000000 7.057995 6.520337 5.159151 4.952159 6.228186 6.655974 8.100835 3.797856 4.028738 4.436635 5.404835 6.830059 7.450423 7.178838 7.289250 7.444469 8.311875 3.078087 2.516838 1.471340 0.000000 7.624804 7.220647 5.893665 5.519266 6.701219 7.006605 8.626750 4.269120 4.236352 5.323782 6.336360 7.736077 8.362975 8.135445 8.065922 8.147870 9.099071 4.031249 3.258940 2.057241 1.089911 0.000000 7.074442 6.324891 5.074370 5.219224 6.491480 7.075504 8.112240 4.380321 4.899035 4.120795 4.811151 6.275454 6.710922 6.789954 6.820510 6.813088 7.887326 2.949101 2.972471 2.507227 1.530621 2.141648 0.000000 8.106172 7.350503 6.133973 6.278324 7.526955 8.083260 9.129257 5.404971 5.824113 5.157037 5.741606 7.203939 7.545409 7.753854 7.777431 7.692104 8.851981 4.020428 4.036666 3.409493 2.145710 2.364497 1.091725 0.000000 6.477163 5.783083 4.635126 4.773875 5.945574 6.526119 7.470168 4.070676 4.623573 3.855737 4.567132 5.949051 6.385268 6.593799 6.288792 6.154254 7.375094 2.938096 2.889373 2.671545 2.162310 2.540499 1.097845 1.753167 0.000000 5.953972 5.810859 4.498657 3.755127 4.848603 5.029157 6.920106 2.340625 2.078691 4.373020 5.631409 6.822484 7.669557 7.062199 6.938570 7.218950 7.863289 3.277060 1.961591 1.022116 2.134022 2.265998 3.355012 4.135999 3.418829 0.000000 6.952955 5.977918 4.787329 5.271514 6.580632 7.314416 8.006307 4.706270 5.482631 3.534234 3.913160 5.395931 5.721675 5.836167 6.228900 6.311618 7.250136 2.495459 3.182036 3.185973 2.540969 3.448295 1.500348 2.127803 2.123672 4.188075 0.000000 7.873202 6.768591 5.727709 6.404107 7.667481 8.463820 8.893054 5.985692 6.812197 4.378616 4.374098 5.762526 5.838045 6.252760 6.743559 6.725734 7.730638 3.622520 4.494309 4.539894 3.753574 4.540794 2.510347 2.637230 3.020800 5.532645 1.361765 0.000000 6.120884 5.141777 3.905659 4.428455 5.755876 6.520141 7.188521 3.978905 4.870826 2.624193 3.115640 4.558660 5.057612 4.777437 5.479755 5.806735 6.423846 1.539453 2.514476 2.908002 2.880798 3.956414 2.535748 3.417862 3.019034 3.901665 1.491757 2.491786 0.000000 8.147396 6.919636 6.007449 6.878503 8.105767 8.977395 9.139393 6.653471 7.591232 4.574346 4.230238 5.454637 5.375186 5.811565 6.671235 6.749934 7.548417 4.079001 5.208221 5.465614 4.865429 5.763217 3.799222 4.023110 4.290630 6.483835 2.397873 1.416260 2.838387 0.000000 8.608443 7.536670 6.529224 7.155791 8.390989 9.156264 9.607742 6.684914 7.434791 5.246314 5.242647 6.597269 6.598867 7.178699 7.488625 7.341595 8.496635 4.497280 5.220713 5.113647 4.132421 4.712465 2.754035 2.466882 3.174195 6.049416 2.137090 1.083920 3.486471 2.163278 0.000000 6.592119 5.454241 4.435863 5.228454 6.461013 7.308714 7.609160 5.066126 6.046671 3.070905 3.004883 4.239262 4.562652 4.261669 5.480397 5.914769 6.287279 2.572472 3.776715 4.326332 4.312114 5.392229 3.876419 4.606696 4.359777 5.280551 2.520881 2.849970 1.493633 2.397781 3.932056 0.000000 7.583593 6.342147 5.462585 6.385847 7.585108 8.475957 8.565901 6.279796 7.275848 4.040799 3.624653 4.741744 4.756288 4.862360 6.097853 6.391869 6.877068 3.688258 4.936099 5.393301 5.103566 6.128134 4.352659 4.841660 4.852191 6.390344 2.855598 2.493192 2.496567 1.422292 3.458952 1.361447 0.000000 9.676477 8.384690 7.623763 8.590155 9.763611 10.666863 10.615127 8.439682 9.387510 6.209883 5.634222 6.640615 6.291312 7.027066 7.900637 7.860667 8.699416 5.867799 7.010818 7.232281 6.496906 7.292583 5.311858 5.264665 5.747645 8.244257 4.076301 2.807016 4.672246 1.833871 2.907641 4.070557 2.801779 0.000000 8.154677 6.874289 6.130434 7.132474 8.266723 9.181285 9.088151 7.139064 8.161030 4.760622 4.146231 5.007230 4.882858 4.984182 6.472176 6.821687 7.125893 4.591190 5.872147 6.388531 6.144959 7.177824 5.432545 5.888210 5.927076 7.367522 3.936122 3.459951 3.489565 2.172706 4.329291 2.136328 1.083307 2.904212 0.000000 5.154157 3.814122 3.263736 4.496876 5.457017 6.440303 6.057547 4.930000 6.107195 2.026053 1.010981 2.137261 2.303383 2.631340 3.390141 3.657652 4.230876 2.699427 4.063452 5.065851 5.374131 6.349528 4.610844 5.435153 4.510316 5.962747 3.479456 3.678048 2.822576 3.330030 4.564126 2.415939 2.741027 4.654446 3.238742 0.000000 6.611225 5.778867 4.461631 4.717257 6.064048 6.717972 7.685397 4.011888 4.708217 3.367994 4.035683 5.413510 5.998844 5.484581 6.291277 6.708862 7.195237 2.107910 2.566500 2.605311 2.542954 3.616757 2.753274 3.562935 3.460851 3.503834 2.084196 3.147059 1.106050 3.526995 4.063964 2.050222 3.117099 5.315083 4.014858 3.825191 0.000000 7.735167 7.150249 5.761255 5.596221 6.905231 7.337487 8.794867 4.434959 4.642922 4.931715 5.825426 7.260944 7.867245 7.483749 7.880257 8.133252 8.866133 3.512428 3.114558 2.117505 1.093794 1.752662 2.185078 2.581002 3.080342 2.698723 2.756720 3.848897 2.934361 4.797110 4.292839 4.169997 4.937612 6.396081 5.909021 5.689955 2.253657 0.000000 6.393564 5.367275 4.507874 5.235081 6.309059 7.114747 7.333372 5.261616 6.211077 3.491347 3.435267 4.208492 4.693616 3.756643 5.458071 6.185498 6.029033 3.338782 4.353736 5.074508 5.447132 6.526242 5.398394 6.232680 5.837816 5.852030 4.228337 4.704003 2.871715 4.126917 5.785560 1.856737 2.803975 5.588060 2.945251 3.184561 2.970924 5.197979 0.000000 0.2591913 0.1095386 0.0987012 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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= 670 RedAO= T EigKep= 1.12D-06 NBF= 670 NBsUse= 664 1.00D-06 EigRej= 8.72D-07 NBFU= 664 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 685 680 680 681 685 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -6081.55636489540 -6081.77281592163 -0.216451026234 -6081.86242691361 -0.089610991974 -6081.97486241521 -0.112435501604 -6082.01558573629 -0.040723321083 -6082.01642555039 -0.000839814100 -6082.01652598339 -0.000100432997 -6082.01653426038 -0.000008276988 -6082.01653605501 -0.000001794631 -6082.01653639238 -0.000000337373 -6082.01653645134 -0.000000058955 -6082.01653645960 -0.000000008258 -6082.01653646107 -0.000000001477 -6082.01653646146 -0.000000000391 -6082.01653646154 -0.000000000080 -6082.01653646154 0.000000000004 -6082.01653646158 -0.000000000036 -6082.01653646 17 6.072280820651e+03 -2.057768970607e+04 5.344689852558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12043 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Raff kept on since 79.50% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 6.09D-14 1.00D-09 XBig12= 2.43D-01 1.19D-01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.09D-14 1.00D-09 XBig12= 2.17D-02 3.07D-02. 114 vectors produced by pass 2 Test12= 6.09D-14 1.00D-09 XBig12= 5.51D-04 5.21D-03. 114 vectors produced by pass 3 Test12= 6.09D-14 1.00D-09 XBig12= 4.93D-06 2.74D-04. 114 vectors produced by pass 4 Test12= 6.09D-14 1.00D-09 XBig12= 3.59D-08 1.57D-05. 114 vectors produced by pass 5 Test12= 6.09D-14 1.00D-09 XBig12= 1.77D-10 1.15D-06. 110 vectors produced by pass 6 Test12= 6.09D-14 1.00D-09 XBig12= 7.51D-13 5.96D-08. 35 vectors produced by pass 7 Test12= 6.09D-14 1.00D-09 XBig12= 2.95D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 829 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 392.791 -55.242 386.297 -52.047 6.771 309.314 -3.39664428e+00 -6.15627443e-02 -7.89232044e-01 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 6 6 6 6 7 1 1 6 8 6 7 6 1 1 6 1 1 6 6 7 6 1 6 1 1 1 6 6 6 6 1 6 6 35 1 1 1 1 35 0.000000196 -0.000001370 -0.000001371 -0.000001940 -0.000001039 -0.000002939 0.000003499 0.000002099 0.000010395 -0.000000154 -0.000001532 -0.000003185 -0.000002712 -0.000001117 -0.000012816 0.000001339 -0.000001589 0.000002787 -0.000000810 -0.000001062 -0.000005318 0.000004320 -0.000000895 -0.000002112 0.000000371 0.000000480 0.000004168 -0.000007042 0.000004053 0.000014316 -0.000004384 -0.000011383 0.000004874 -0.000003034 -0.000000466 -0.000005438 0.000000480 -0.000000703 -0.000000992 -0.000001368 0.000000571 -0.000001614 0.000000167 -0.000001276 0.000000003 -0.000000129 0.000001554 -0.000003333 0.000000532 -0.000001583 -0.000004919 0.000001021 -0.000018423 -0.000020903 0.000003425 -0.000010314 0.000010153 -0.000003753 0.000005763 0.000003624 -0.000004688 0.000001929 -0.000003090 -0.000000477 0.000002705 0.000006809 0.000010300 0.000009269 -0.000005684 0.000002492 0.000006313 0.000010361 0.000003562 0.000003726 -0.000002802 -0.000004003 -0.000005257 -0.000009259 -0.000029443 -0.000016154 -0.000017800 -0.000005473 0.000014766 -0.000001033 0.000035558 0.000013309 0.000032830 0.000015376 0.000017735 -0.000000122 -0.000000490 0.000000563 0.000000616 -0.000000205 0.000001048 -0.000006227 -0.000006101 -0.000006822 0.000001704 0.000000051 0.000000848 0.000000393 0.000000749 0.000001068 0.000000093 -0.000008719 -0.000004327 -0.000003896 -0.000005093 0.000000188 0.000004537 0.000004151 -0.000005521 0.000002156 0.000002430 0.000002845 0.000005035 0.000035558 0.000008152 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -6082.01470672842 -6082.01648839257 -0.001781664154 -6082.01655304812 -0.000064655547 -6082.01657573655 -0.000022688428 -6082.01658221719 -0.000006480639 -6082.01658347289 -0.000001255697 -6082.01658367876 -0.000000205877 -6082.01658374312 -0.000000064356 -6082.01658374745 -0.000000004336 -6082.01658374811 -0.000000000651 -6082.01658374826 -0.000000000149 -6082.01658374821 0.000000000047 -6082.01658374816 0.000000000051 -6082.01658374830 -0.000000000140 -6082.01658375 14 6.072287744378e+03 -2.057632934145e+04 5.343994308418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01506559026 -6082.01662854375 -0.001562953488 -6082.01668685482 -0.000058311076 -6082.01670667903 -0.000019824205 -6082.01671260327 -0.000005924245 -6082.01671382126 -0.000001217984 -6082.01671402056 -0.000000199299 -6082.01671408220 -0.000000061640 -6082.01671408646 -0.000000004260 -6082.01671408714 -0.000000000686 -6082.01671408720 -0.000000000058 -6082.01671408722 -0.000000000020 -6082.01671408725 -0.000000000031 -6082.01671408729 -0.000000000038 -6082.01671409 14 6.072293135190e+03 -2.057493963403e+04 5.343286282724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01542038551 -6082.01682906341 -0.001408677897 -6082.01688278529 -0.000053721884 -6082.01690013690 -0.000017351609 -6082.01690560270 -0.000005465801 -6082.01690680235 -0.000001199653 -6082.01690699638 -0.000000194032 -6082.01690705598 -0.000000059594 -6082.01690706029 -0.000000004315 -6082.01690706101 -0.000000000717 -6082.01690706100 0.000000000011 -6082.01690706101 -0.000000000007 -6082.01690706108 -0.000000000073 -6082.01690706107 0.000000000011 -6082.01690706 14 6.072297652275e+03 -2.057357815909e+04 5.342594029322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01574220321 -6082.01707160745 -0.001329404238 -6082.01712299548 -0.000051388033 -6082.01713931341 -0.000016317932 -6082.01714453972 -0.000005226311 -6082.01714577287 -0.000001233149 -6082.01714597186 -0.000000198990 -6082.01714603204 -0.000000060176 -6082.01714603653 -0.000000004493 -6082.01714603722 -0.000000000688 -6082.01714603735 -0.000000000135 -6082.01714603733 0.000000000025 -6082.01714603734 -0.000000000007 -6082.01714603741 -0.000000000073 -6082.01714604 14 6.072301969725e+03 -2.057224606204e+04 5.341917189800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01609890114 -6082.01734731966 -0.001248418517 -6082.01739547798 -0.000048158319 -6082.01741084494 -0.000015366963 -6082.01741569435 -0.000004849417 -6082.01741693285 -0.000001238495 -6082.01741713095 -0.000000198102 -6082.01741719017 -0.000000059219 -6082.01741719497 -0.000000004798 -6082.01741719562 -0.000000000646 -6082.01741719570 -0.000000000089 -6082.01741719574 -0.000000000036 -6082.01741719581 -0.000000000069 -6082.01741719571 0.000000000098 -6082.01741720 14 6.072305350150e+03 -2.057092752838e+04 5.341248770258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01645080595 -6082.01764079349 -0.001189987541 -6082.01768593044 -0.000045136947 -6082.01770075066 -0.000014820218 -6082.01770519702 -0.000004446360 -6082.01770643234 -0.000001235323 -6082.01770662817 -0.000000195827 -6082.01770668616 -0.000000057993 -6082.01770669117 -0.000000005013 -6082.01770669193 -0.000000000757 -6082.01770669213 -0.000000000198 -6082.01770669201 0.000000000118 -6082.01770669201 0.000000000000 -6082.01770669205 -0.000000000040 -6082.01770669 14 6.072308230975e+03 -2.056962910684e+04 5.340591692769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01681366139 -6082.01794074537 -0.001127083979 -6082.01798182586 -0.000041080491 -6082.01799570977 -0.000013883917 -6082.01799957100 -0.000003861227 -6082.01800072289 -0.000001151891 -6082.01800090217 -0.000000179276 -6082.01800095601 -0.000000053842 -6082.01800096097 -0.000000004962 -6082.01800096173 -0.000000000760 -6082.01800096184 -0.000000000106 -6082.01800096187 -0.000000000036 -6082.01800096182 0.000000000051 -6082.01800096185 -0.000000000029 -6082.01800096 14 6.072309691285e+03 -2.056834470204e+04 5.339943971321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01714428927 -6082.01831005327 -0.001165763999 -6082.01834825263 -0.000038199367 -6082.01836153177 -0.000013279141 -6082.01836489848 -0.000003366704 -6082.01836597449 -0.000001076016 -6082.01836613961 -0.000000165113 -6082.01836618989 -0.000000050281 -6082.01836619477 -0.000000004882 -6082.01836619563 -0.000000000866 -6082.01836619568 -0.000000000047 -6082.01836619570 -0.000000000015 -6082.01836619572 -0.000000000025 -6082.01836619576 -0.000000000035 -6082.01836619565 0.000000000111 -6082.01836620 15 6.072309149975e+03 -2.056709313183e+04 5.339315475627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01742740524 -6082.01858402340 -0.001156618167 -6082.01861978770 -0.000035764297 -6082.01863334231 -0.000013554611 -6082.01863615438 -0.000002812068 -6082.01863711924 -0.000000964865 -6082.01863725769 -0.000000138449 -6082.01863730293 -0.000000045242 -6082.01863730796 -0.000000005028 -6082.01863730882 -0.000000000855 -6082.01863730884 -0.000000000025 -6082.01863730887 -0.000000000024 -6082.01863730896 -0.000000000096 -6082.01863730894 0.000000000025 -6082.01863730900 -0.000000000064 -6082.01863731 15 6.072307874849e+03 -2.056584651731e+04 5.338691223906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01770083885 -6082.01883366931 -0.001132830461 -6082.01886820754 -0.000034538225 -6082.01888227488 -0.000014067340 -6082.01888491564 -0.000002640758 -6082.01888588627 -0.000000970631 -6082.01888602868 -0.000000142412 -6082.01888607477 -0.000000046090 -6082.01888607987 -0.000000005104 -6082.01888608068 -0.000000000808 -6082.01888608067 0.000000000013 -6082.01888608081 -0.000000000144 -6082.01888608075 0.000000000065 -6082.01888608081 -0.000000000060 -6082.01888608078 0.000000000029 -6082.01888608 15 6.072309381436e+03 -2.056468414254e+04 5.338106788464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01793008521 -6082.01905663899 -0.001126553776 -6082.01908948557 -0.000032846587 -6082.01909617313 -0.000006687553 -6082.01909802236 -0.000001849230 -6082.01909853054 -0.000000508184 -6082.01909858400 -0.000000053464 -6082.01909860163 -0.000000017630 -6082.01909860437 -0.000000002738 -6082.01909860487 -0.000000000500 -6082.01909860490 -0.000000000027 -6082.01909860489 0.000000000009 -6082.01909860497 -0.000000000076 -6082.01909860499 -0.000000000022 -6082.01909860 14 6.072302102912e+03 -2.056355954883e+04 5.337551399913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01780815138 -6082.01919058263 -0.001382431248 -6082.01923155194 -0.000040969309 -6082.01925579447 -0.000024242532 -6082.01925941252 -0.000003618052 -6082.01926083902 -0.000001426499 -6082.01926108538 -0.000000246357 -6082.01926115629 -0.000000070915 -6082.01926116343 -0.000000007138 -6082.01926116451 -0.000000001080 -6082.01926116464 -0.000000000133 -6082.01926116467 -0.000000000027 -6082.01926116467 0.000000000004 -6082.01926116463 0.000000000040 -6082.01926116469 -0.000000000058 -6082.01926116 15 6.072313640732e+03 -2.056257083899e+04 5.337042955578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01768028860 -6082.01925778809 -0.001577499488 -6082.01930139805 -0.000043609962 -6082.01931145218 -0.000010054135 -6082.01931385946 -0.000002407280 -6082.01931424199 -0.000000382526 -6082.01931429154 -0.000000049551 -6082.01931430194 -0.000000010397 -6082.01931430476 -0.000000002823 -6082.01931430528 -0.000000000520 -6082.01931430537 -0.000000000095 -6082.01931430537 0.000000000004 -6082.01931430540 -0.000000000025 -6082.01931430542 -0.000000000020 -6082.01931430541 0.000000000002 -6082.01931431 15 6.072286299072e+03 -2.056145626994e+04 5.336514813098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01829363739 -6082.01948566260 -0.001192025205 -6082.01951995930 -0.000034296703 -6082.01954426471 -0.000024305415 -6082.01954708888 -0.000002824165 -6082.01954804105 -0.000000952168 -6082.01954825353 -0.000000212480 -6082.01954831192 -0.000000058390 -6082.01954831790 -0.000000005981 -6082.01954831868 -0.000000000786 -6082.01954831876 -0.000000000076 -6082.01954831884 -0.000000000084 -6082.01954831880 0.000000000042 -6082.01954831870 0.000000000100 -6082.01954831873 -0.000000000025 -6082.01954832 15 6.072309020145e+03 -2.056101220829e+04 5.336267822775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01893539070 -6082.01967188360 -0.000736492902 -6082.01968925848 -0.000017374872 -6082.01969338482 -0.000004126347 -6082.01969444326 -0.000001058435 -6082.01969465976 -0.000000216502 -6082.01969467807 -0.000000018306 -6082.01969468327 -0.000000005206 -6082.01969468415 -0.000000000879 -6082.01969468430 -0.000000000155 -6082.01969468442 -0.000000000120 -6082.01969468443 -0.000000000007 -6082.01969468444 -0.000000000007 -6082.01969468437 0.000000000069 -6082.01969468438 -0.000000000007 -6082.01969468 15 6.072301263244e+03 -2.056007460585e+04 5.335809670755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01893857836 -6082.01977552449 -0.000836946132 -6082.01980029136 -0.000024766869 -6082.01981045300 -0.000010161635 -6082.01981204054 -0.000001587541 -6082.01981261605 -0.000000575510 -6082.01981270658 -0.000000090531 -6082.01981273804 -0.000000031458 -6082.01981274157 -0.000000003534 -6082.01981274222 -0.000000000649 -6082.01981274238 -0.000000000156 -6082.01981274228 0.000000000095 -6082.01981274230 -0.000000000018 -6082.01981274235 -0.000000000051 -6082.01981274 14 6.072305660724e+03 -2.055957612448e+04 5.335556201085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01935169736 -6082.01991000875 -0.000558311393 -6082.01992267683 -0.000012668075 -6082.01992563730 -0.000002960471 -6082.01992626689 -0.000000629592 -6082.01992638059 -0.000000113698 -6082.01992639277 -0.000000012184 -6082.01992639551 -0.000000002741 -6082.01992639588 -0.000000000362 -6082.01992639607 -0.000000000193 -6082.01992639603 0.000000000035 -6082.01992639597 0.000000000065 -6082.01992639602 -0.000000000049 -6082.01992639604 -0.000000000018 -6082.01992640 14 6.072299596151e+03 -2.055863459404e+04 5.335093984534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01951405032 -6082.01999693732 -0.000482887001 -6082.02001089703 -0.000013959718 -6082.02001849871 -0.000007601680 -6082.02001958385 -0.000001085136 -6082.02001993833 -0.000000354485 -6082.02001999216 -0.000000053826 -6082.02002001124 -0.000000019076 -6082.02002001370 -0.000000002459 -6082.02002001414 -0.000000000444 -6082.02002001418 -0.000000000044 -6082.02002001415 0.000000000036 -6082.02002001414 0.000000000002 -6082.02002001414 0.000000000009 -6082.02002001 14 6.072305244849e+03 -2.055835864420e+04 5.334951828754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.01971066019 -6082.02011798397 -0.000407323780 -6082.02012692904 -0.000008945070 -6082.02012909289 -0.000002163859 -6082.02012955047 -0.000000457574 -6082.02012961182 -0.000000061347 -6082.02012961827 -0.000000006459 -6082.02012961986 -0.000000001590 -6082.02012962008 -0.000000000213 -6082.02012962028 -0.000000000206 -6082.02012962023 0.000000000053 -6082.02012962032 -0.000000000085 -6082.02012962027 0.000000000045 -6082.02012962020 0.000000000073 -6082.02012962 14 6.072300765900e+03 -2.055765758659e+04 5.334607902438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02000271686 -6082.02021890869 -0.000216191822 -6082.02022293694 -0.000004028256 -6082.02022769827 -0.000004761330 -6082.02022808754 -0.000000389264 -6082.02022819887 -0.000000111333 -6082.02022821727 -0.000000018405 -6082.02022822293 -0.000000005657 -6082.02022822403 -0.000000001102 -6082.02022822432 -0.000000000289 -6082.02022822431 0.000000000016 -6082.02022822423 0.000000000073 -6082.02022822423 0.000000000004 -6082.02022822413 0.000000000095 -6082.02022822 14 6.072305535026e+03 -2.055742797251e+04 5.334490932354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02001503031 -6082.02031685028 -0.000301819964 -6082.02032365382 -0.000006803537 -6082.02032527702 -0.000001623204 -6082.02032565845 -0.000000381435 -6082.02032572054 -0.000000062082 -6082.02032572562 -0.000000005080 -6082.02032572763 -0.000000002014 -6082.02032572807 -0.000000000444 -6082.02032572816 -0.000000000084 -6082.02032572812 0.000000000036 -6082.02032572813 -0.000000000011 -6082.02032572814 -0.000000000004 -6082.02032572814 0.000000000000 -6082.02032573 14 6.072301156680e+03 -2.055683322188e+04 5.334199379362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02023498716 -6082.02041413752 -0.000179150360 -6082.02041696167 -0.000002824141 -6082.02042084979 -0.000003888121 -6082.02042109333 -0.000000243546 -6082.02042116555 -0.000000072214 -6082.02042117391 -0.000000008362 -6082.02042117579 -0.000000001883 -6082.02042117641 -0.000000000615 -6082.02042117647 -0.000000000067 -6082.02042117656 -0.000000000085 -6082.02042117656 -0.000000000004 -6082.02042117655 0.000000000007 -6082.02042117655 0.000000000002 -6082.02042118 14 6.072303917653e+03 -2.055660426055e+04 5.334084656929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02025845907 -6082.02050693447 -0.000248475399 -6082.02051263107 -0.000005696607 -6082.02051417595 -0.000001544877 -6082.02051451676 -0.000000340813 -6082.02051457972 -0.000000062952 -6082.02051458480 -0.000000005086 -6082.02051458709 -0.000000002285 -6082.02051458757 -0.000000000480 -6082.02051458761 -0.000000000047 -6082.02051458763 -0.000000000018 -6082.02051458766 -0.000000000029 -6082.02051458762 0.000000000040 -6082.02051458765 -0.000000000033 -6082.02051459 14 6.072303266022e+03 -2.055612834199e+04 5.333849295301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02040769527 -6082.02059647141 -0.000188776139 -6082.02059980176 -0.000003330344 -6082.02060361257 -0.000003810817 -6082.02060387129 -0.000000258720 -6082.02060395494 -0.000000083644 -6082.02060396171 -0.000000006770 -6082.02060396348 -0.000000001772 -6082.02060396386 -0.000000000384 -6082.02060396400 -0.000000000135 -6082.02060396399 0.000000000013 -6082.02060396407 -0.000000000089 -6082.02060396404 0.000000000035 -6082.02060396405 -0.000000000005 -6082.02060396413 -0.000000000087 -6082.02060396 15 6.072301203793e+03 -2.055582120809e+04 5.333698825027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02042531700 -6082.02067644456 -0.000251127554 -6082.02068240432 -0.000005959759 -6082.02068474072 -0.000002336408 -6082.02068498232 -0.000000241595 -6082.02068507785 -0.000000095530 -6082.02068508196 -0.000000004111 -6082.02068508313 -0.000000001173 -6082.02068508325 -0.000000000116 -6082.02068508360 -0.000000000349 -6082.02068508344 0.000000000162 -6082.02068508344 -0.000000000007 -6082.02068508346 -0.000000000011 -6082.02068508342 0.000000000036 -6082.02068508 14 6.072308112149e+03 -2.055528643844e+04 5.333429826071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02049515429 -6082.02075110802 -0.000255953732 -6082.02075712591 -0.000006017886 -6082.02076417668 -0.000007050769 -6082.02076460932 -0.000000432641 -6082.02076477839 -0.000000169075 -6082.02076479240 -0.000000014006 -6082.02076479744 -0.000000005039 -6082.02076479890 -0.000000001459 -6082.02076479910 -0.000000000207 -6082.02076479911 -0.000000000002 -6082.02076479926 -0.000000000149 -6082.02076479914 0.000000000115 -6082.02076479913 0.000000000015 -6082.02076480 14 6.072299981297e+03 -2.055474806298e+04 5.333167917709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02061299806 -6082.02085138293 -0.000238384864 -6082.02085647735 -0.000005094424 -6082.02085928090 -0.000002803547 -6082.02085958253 -0.000000301634 -6082.02085968795 -0.000000105423 -6082.02085969108 -0.000000003123 -6082.02085969176 -0.000000000686 -6082.02085969181 -0.000000000044 -6082.02085969176 0.000000000045 -6082.02085969186 -0.000000000098 -6082.02085969183 0.000000000024 -6082.02085969184 -0.000000000007 -6082.02085969186 -0.000000000015 -6082.02085969 14 6.072303153902e+03 -2.055426701348e+04 5.332927741610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02069782367 -6082.02093856985 -0.000240746174 -6082.02094295923 -0.000004389383 -6082.02094785119 -0.000004891954 -6082.02094821745 -0.000000366264 -6082.02094831748 -0.000000100030 -6082.02094833133 -0.000000013846 -6082.02094833632 -0.000000004999 -6082.02094833757 -0.000000001241 -6082.02094833768 -0.000000000115 -6082.02094833772 -0.000000000038 -6082.02094833762 0.000000000102 -6082.02094833777 -0.000000000155 -6082.02094833766 0.000000000111 -6082.02094834 14 6.072306414051e+03 -2.055402920294e+04 5.332807472334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02074584588 -6082.02095208804 -0.000206242163 -6082.02095614473 -0.000004056692 -6082.02095778639 -0.000001641660 -6082.02095816292 -0.000000376527 -6082.02095821803 -0.000000055108 -6082.02095822074 -0.000000002710 -6082.02095822143 -0.000000000688 -6082.02095822171 -0.000000000282 -6082.02095822165 0.000000000056 -6082.02095822167 -0.000000000018 -6082.02095822162 0.000000000051 -6082.02095822166 -0.000000000044 -6082.02095822170 -0.000000000040 -6082.02095822 14 6.072304270294e+03 -2.055347354462e+04 5.332533237343e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02088665519 -6082.02103846986 -0.000151814675 -6082.02104203329 -0.000003563431 -6082.02104425876 -0.000002225470 -6082.02104453783 -0.000000279068 -6082.02104460657 -0.000000068736 -6082.02104461524 -0.000000008675 -6082.02104461819 -0.000000002950 -6082.02104461884 -0.000000000651 -6082.02104461895 -0.000000000107 -6082.02104461905 -0.000000000098 -6082.02104461900 0.000000000044 -6082.02104461897 0.000000000035 -6082.02104461900 -0.000000000029 -6082.02104462 14 6.072307370900e+03 -2.055323483784e+04 5.332413179048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02099018495 -6082.02112436312 -0.000134178170 -6082.02112756495 -0.000003201827 -6082.02112898615 -0.000001421206 -6082.02112922695 -0.000000240801 -6082.02112925913 -0.000000032171 -6082.02112926177 -0.000000002648 -6082.02112926236 -0.000000000582 -6082.02112926250 -0.000000000149 -6082.02112926252 -0.000000000013 -6082.02112926263 -0.000000000115 -6082.02112926257 0.000000000058 -6082.02112926256 0.000000000015 -6082.02112926256 0.000000000004 -6082.02112926 14 6.072305261059e+03 -2.055281310187e+04 5.332205937733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02105388039 -6082.02120737036 -0.000153489969 -6082.02121096506 -0.000003594701 -6082.02121290634 -0.000001941275 -6082.02121317993 -0.000000273594 -6082.02121324297 -0.000000063044 -6082.02121324991 -0.000000006934 -6082.02121325221 -0.000000002305 -6082.02121325262 -0.000000000406 -6082.02121325289 -0.000000000273 -6082.02121325279 0.000000000102 -6082.02121325287 -0.000000000076 -6082.02121325292 -0.000000000051 -6082.02121325284 0.000000000073 -6082.02121325 14 6.072307207518e+03 -2.055245053983e+04 5.332025372290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02115073043 -6082.02129077203 -0.000140041604 -6082.02129400188 -0.000003229852 -6082.02129565848 -0.000001656594 -6082.02129590129 -0.000000242810 -6082.02129593608 -0.000000034790 -6082.02129593941 -0.000000003331 -6082.02129594016 -0.000000000755 -6082.02129594031 -0.000000000151 -6082.02129594040 -0.000000000089 -6082.02129594039 0.000000000009 -6082.02129594041 -0.000000000016 -6082.02129594045 -0.000000000040 -6082.02129594035 0.000000000100 -6082.02129594 14 6.072305674004e+03 -2.055203128383e+04 5.331818870078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02121485938 -6082.02137193840 -0.000157079019 -6082.02137561841 -0.000003680008 -6082.02137744203 -0.000001823622 -6082.02137772116 -0.000000279126 -6082.02137778010 -0.000000058943 -6082.02137778585 -0.000000005750 -6082.02137778784 -0.000000001994 -6082.02137778831 -0.000000000467 -6082.02137778836 -0.000000000044 -6082.02137778837 -0.000000000018 -6082.02137778838 -0.000000000004 -6082.02137778838 0.000000000002 -6082.02137778844 -0.000000000064 -6082.02137779 14 6.072307259966e+03 -2.055162715565e+04 5.331618007619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02130664880 -6082.02145308633 -0.000146437527 -6082.02145637017 -0.000003283842 -6082.02145822421 -0.000001854040 -6082.02145847592 -0.000000251710 -6082.02145851382 -0.000000037899 -6082.02145851779 -0.000000003973 -6082.02145851874 -0.000000000950 -6082.02145851899 -0.000000000251 -6082.02145851908 -0.000000000084 -6082.02145851899 0.000000000087 -6082.02145851910 -0.000000000109 -6082.02145851905 0.000000000047 -6082.02145851908 -0.000000000033 -6082.02145852 14 6.072306137801e+03 -2.055120596085e+04 5.331410099262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02137319439 -6082.02153244458 -0.000159250190 -6082.02153615782 -0.000003713234 -6082.02153794254 -0.000001784720 -6082.02153822707 -0.000000284539 -6082.02153828228 -0.000000055208 -6082.02153828734 -0.000000005055 -6082.02153828903 -0.000000001690 -6082.02153828941 -0.000000000380 -6082.02153828946 -0.000000000053 -6082.02153828952 -0.000000000058 -6082.02153828956 -0.000000000040 -6082.02153828948 0.000000000078 -6082.02153828950 -0.000000000016 -6082.02153829 14 6.072307273940e+03 -2.055078636563e+04 5.331201986140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02145946963 -6082.02161136233 -0.000151892695 -6082.02161468345 -0.000003321122 -6082.02161671978 -0.000002036326 -6082.02161697868 -0.000000258899 -6082.02161701960 -0.000000040925 -6082.02161702409 -0.000000004486 -6082.02161702531 -0.000000001219 -6082.02161702561 -0.000000000309 -6082.02161702554 0.000000000073 -6082.02161702565 -0.000000000106 -6082.02161702558 0.000000000071 -6082.02161702561 -0.000000000038 -6082.02161702567 -0.000000000055 -6082.02161703 14 6.072306629375e+03 -2.055036821396e+04 5.330995111923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02152897878 -6082.02168888686 -0.000159908088 -6082.02169257026 -0.000003683392 -6082.02169437639 -0.000001806133 -6082.02169466376 -0.000000287371 -6082.02169471584 -0.000000052081 -6082.02169472034 -0.000000004497 -6082.02169472182 -0.000000001481 -6082.02169472215 -0.000000000329 -6082.02169472213 0.000000000022 -6082.02169472220 -0.000000000078 -6082.02169472223 -0.000000000029 -6082.02169472217 0.000000000065 -6082.02169472 13 6.072307242399e+03 -2.054994405808e+04 5.330785254014e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02160779904 -6082.02176551487 -0.000157715831 -6082.02176890108 -0.000003386211 -6082.02177108973 -0.000002188650 -6082.02177135778 -0.000000268055 -6082.02177140234 -0.000000044556 -6082.02177140750 -0.000000005157 -6082.02177140893 -0.000000001437 -6082.02177140920 -0.000000000266 -6082.02177140921 -0.000000000005 -6082.02177140921 -0.000000000005 -6082.02177140921 -0.000000000004 -6082.02177140933 -0.000000000120 -6082.02177140932 0.000000000011 -6082.02177141 14 6.072307061464e+03 -2.054952810970e+04 5.330579006147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02168203293 -6082.02184120772 -0.000159174788 -6082.02184479708 -0.000003589363 -6082.02184667818 -0.000001881093 -6082.02184696448 -0.000000286302 -6082.02184701339 -0.000000048909 -6082.02184701753 -0.000000004147 -6082.02184701878 -0.000000001244 -6082.02184701891 -0.000000000129 -6082.02184701901 -0.000000000106 -6082.02184701907 -0.000000000056 -6082.02184701912 -0.000000000051 -6082.02184701911 0.000000000007 -6082.02184702 13 6.072307194855e+03 -2.054910397486e+04 5.330369688502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02175007567 -6082.02191542756 -0.000165351888 -6082.02191896850 -0.000003540943 -6082.02192124485 -0.000002276354 -6082.02192152896 -0.000000284106 -6082.02192157862 -0.000000049662 -6082.02192158451 -0.000000005892 -6082.02192158610 -0.000000001588 -6082.02192158661 -0.000000000506 -6082.02192158664 -0.000000000029 -6082.02192158666 -0.000000000020 -6082.02192158665 0.000000000002 -6082.02192158665 0.000000000007 -6082.02192158666 -0.000000000016 -6082.02192159 14 6.072307382406e+03 -2.054868701807e+04 5.330162503001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02183254711 -6082.02198931477 -0.000156767663 -6082.02199272418 -0.000003409405 -6082.02199474470 -0.000002020526 -6082.02199502256 -0.000000277851 -6082.02199506774 -0.000000045187 -6082.02199507131 -0.000000003569 -6082.02199507217 -0.000000000855 -6082.02199507239 -0.000000000222 -6082.02199507250 -0.000000000109 -6082.02199507252 -0.000000000022 -6082.02199507244 0.000000000075 -6082.02199507247 -0.000000000024 -6082.02199507 13 6.072307186233e+03 -2.054826733602e+04 5.329955884643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02188333951 -6082.02206082359 -0.000177484086 -6082.02206472660 -0.000003903009 -6082.02206698157 -0.000002254965 -6082.02206729669 -0.000000315125 -6082.02206735548 -0.000000058782 -6082.02206736197 -0.000000006494 -6082.02206736431 -0.000000002336 -6082.02206736478 -0.000000000477 -6082.02206736487 -0.000000000084 -6082.02206736491 -0.000000000040 -6082.02206736496 -0.000000000051 -6082.02206736499 -0.000000000029 -6082.02206736494 0.000000000044 -6082.02206736 14 6.072307532453e+03 -2.054784479946e+04 5.329745546757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02197924895 -6082.02213282752 -0.000153578567 -6082.02213595252 -0.000003124998 -6082.02213825530 -0.000002302779 -6082.02213851233 -0.000000257030 -6082.02213855278 -0.000000040451 -6082.02213855606 -0.000000003280 -6082.02213855681 -0.000000000751 -6082.02213855700 -0.000000000189 -6082.02213855690 0.000000000100 -6082.02213855690 -0.000000000005 -6082.02213855701 -0.000000000102 -6082.02213855698 0.000000000029 -6082.02213856 13 6.072307287128e+03 -2.054743514017e+04 5.329544318356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02199949684 -6082.02220074665 -0.000201249815 -6082.02220547424 -0.000004727590 -6082.02220762988 -0.000002155641 -6082.02220800057 -0.000000370685 -6082.02220808030 -0.000000079737 -6082.02220808825 -0.000000007949 -6082.02220809173 -0.000000003476 -6082.02220809244 -0.000000000708 -6082.02220809250 -0.000000000062 -6082.02220809251 -0.000000000015 -6082.02220809257 -0.000000000055 -6082.02220809255 0.000000000022 -6082.02220809258 -0.000000000031 -6082.02220809 14 6.072307426456e+03 -2.054699798039e+04 5.329326430997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02211267040 -6082.02227042493 -0.000157754534 -6082.02227331360 -0.000002888668 -6082.02227623309 -0.000002919491 -6082.02227646629 -0.000000233204 -6082.02227650661 -0.000000040320 -6082.02227651025 -0.000000003642 -6082.02227651095 -0.000000000695 -6082.02227651116 -0.000000000211 -6082.02227651116 0.000000000000 -6082.02227651124 -0.000000000080 -6082.02227651117 0.000000000064 -6082.02227651119 -0.000000000020 -6082.02227651119 0.000000000002 -6082.02227651 14 6.072307525090e+03 -2.054660078863e+04 5.329131637820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02209836242 -6082.02233400913 -0.000235646712 -6082.02233997449 -0.000005965365 -6082.02234220666 -0.000002232164 -6082.02234262191 -0.000000415248 -6082.02234273848 -0.000000116572 -6082.02234274926 -0.000000010783 -6082.02234275403 -0.000000004769 -6082.02234275500 -0.000000000973 -6082.02234275516 -0.000000000156 -6082.02234275513 0.000000000033 -6082.02234275513 -0.000000000005 -6082.02234275517 -0.000000000038 -6082.02234275521 -0.000000000035 -6082.02234276 14 6.072307188721e+03 -2.054614030219e+04 5.328902115787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02222566826 -6082.02240200552 -0.000176337260 -6082.02240512425 -0.000003118736 -6082.02240848460 -0.000003360345 -6082.02240872540 -0.000000240800 -6082.02240877030 -0.000000044900 -6082.02240877507 -0.000000004773 -6082.02240877594 -0.000000000871 -6082.02240877609 -0.000000000149 -6082.02240877610 -0.000000000013 -6082.02240877616 -0.000000000055 -6082.02240877615 0.000000000005 -6082.02240877624 -0.000000000087 -6082.02240877621 0.000000000027 -6082.02240878 14 6.072307578683e+03 -2.054575259340e+04 5.328711849532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02224226076 -6082.02246438314 -0.000222122373 -6082.02247001532 -0.000005632182 -6082.02247250345 -0.000002488128 -6082.02247289919 -0.000000395743 -6082.02247301975 -0.000000120557 -6082.02247303105 -0.000000011305 -6082.02247303579 -0.000000004740 -6082.02247303662 -0.000000000829 -6082.02247303684 -0.000000000215 -6082.02247303687 -0.000000000036 -6082.02247303682 0.000000000058 -6082.02247303693 -0.000000000115 -6082.02247303681 0.000000000116 -6082.02247304 14 6.072307731762e+03 -2.054530340035e+04 5.328487981630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02232424445 -6082.02252916209 -0.000204917642 -6082.02253339267 -0.000004230580 -6082.02253587986 -0.000002487184 -6082.02253617153 -0.000000291675 -6082.02253621399 -0.000000042459 -6082.02253621806 -0.000000004071 -6082.02253621889 -0.000000000829 -6082.02253621915 -0.000000000255 -6082.02253621919 -0.000000000045 -6082.02253621921 -0.000000000015 -6082.02253621919 0.000000000020 -6082.02253621928 -0.000000000095 -6082.02253621932 -0.000000000042 -6082.02253622 14 6.072306676611e+03 -2.054492580524e+04 5.328303146279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02240357542 -6082.02258955626 -0.000185980844 -6082.02259328396 -0.000003727697 -6082.02259736735 -0.000004083395 -6082.02259775711 -0.000000389764 -6082.02259785628 -0.000000099162 -6082.02259786716 -0.000000010885 -6082.02259787097 -0.000000003805 -6082.02259787179 -0.000000000822 -6082.02259787197 -0.000000000178 -6082.02259787199 -0.000000000022 -6082.02259787202 -0.000000000029 -6082.02259787196 0.000000000062 -6082.02259787203 -0.000000000073 -6082.02259787 14 6.072309208852e+03 -2.054450099553e+04 5.328090337834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02239308920 -6082.02264860553 -0.000255516337 -6082.02265416819 -0.000005562657 -6082.02265673260 -0.000002564409 -6082.02265708903 -0.000000356431 -6082.02265714622 -0.000000057194 -6082.02265715079 -0.000000004564 -6082.02265715195 -0.000000001164 -6082.02265715217 -0.000000000222 -6082.02265715220 -0.000000000025 -6082.02265715225 -0.000000000047 -6082.02265715222 0.000000000029 -6082.02265715227 -0.000000000051 -6082.02265715230 -0.000000000033 -6082.02265715 14 6.072304983858e+03 -2.054409859117e+04 5.327895136847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02254256189 -6082.02271110971 -0.000168547822 -6082.02271312740 -0.000002017683 -6082.02271896444 -0.000005837048 -6082.02271930127 -0.000000336822 -6082.02271938616 -0.000000084898 -6082.02271939662 -0.000000010452 -6082.02271939930 -0.000000002685 -6082.02271940006 -0.000000000760 -6082.02271940020 -0.000000000135 -6082.02271940026 -0.000000000060 -6082.02271940028 -0.000000000024 -6082.02271940025 0.000000000033 -6082.02271940023 0.000000000016 -6082.02271940 14 6.072309721896e+03 -2.054370439920e+04 5.327695980743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02257068952 -6082.02277232237 -0.000201632849 -6082.02277657133 -0.000004248968 -6082.02277891751 -0.000002346176 -6082.02277921248 -0.000000294969 -6082.02277925547 -0.000000042994 -6082.02277925984 -0.000000004366 -6082.02277926098 -0.000000001137 -6082.02277926131 -0.000000000335 -6082.02277926135 -0.000000000042 -6082.02277926139 -0.000000000038 -6082.02277926134 0.000000000049 -6082.02277926132 0.000000000020 -6082.02277926137 -0.000000000047 -6082.02277926 14 6.072306760892e+03 -2.054336284324e+04 5.327530136047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02265380149 -6082.02283122245 -0.000177420961 -6082.02283365186 -0.000002429408 -6082.02283830561 -0.000004653752 -6082.02283862119 -0.000000315578 -6082.02283869093 -0.000000069738 -6082.02283869929 -0.000000008360 -6082.02283870160 -0.000000002310 -6082.02283870215 -0.000000000549 -6082.02283870229 -0.000000000140 -6082.02283870233 -0.000000000042 -6082.02283870235 -0.000000000020 -6082.02283870226 0.000000000085 -6082.02283870237 -0.000000000106 -6082.02283870 14 6.072306707379e+03 -2.054298733554e+04 5.327344113868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02272098987 -6082.02288801088 -0.000167021017 -6082.02289175267 -0.000003741792 -6082.02289395526 -0.000002202582 -6082.02289419937 -0.000000244116 -6082.02289423610 -0.000000036729 -6082.02289423963 -0.000000003527 -6082.02289424020 -0.000000000577 -6082.02289424047 -0.000000000262 -6082.02289424053 -0.000000000065 -6082.02289424056 -0.000000000033 -6082.02289424048 0.000000000082 -6082.02289424049 -0.000000000009 -6082.02289424045 0.000000000040 -6082.02289424 14 6.072311146282e+03 -2.054272803388e+04 5.327213331073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02265756746 -6082.02293544668 -0.000277879213 -6082.02293981791 -0.000004371230 -6082.02294595516 -0.000006137256 -6082.02294641342 -0.000000458254 -6082.02294651866 -0.000000105239 -6082.02294653023 -0.000000011572 -6082.02294653368 -0.000000003449 -6082.02294653439 -0.000000000713 -6082.02294653460 -0.000000000207 -6082.02294653468 -0.000000000076 -6082.02294653462 0.000000000058 -6082.02294653461 0.000000000004 -6082.02294653457 0.000000000040 -6082.02294653 14 6.072300639543e+03 -2.054214260952e+04 5.326931481374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02282801699 -6082.02299732293 -0.000169305937 -6082.02300112854 -0.000003805613 -6082.02300355781 -0.000002429264 -6082.02300375181 -0.000000193999 -6082.02300378817 -0.000000036367 -6082.02300379053 -0.000000002354 -6082.02300379101 -0.000000000482 -6082.02300379109 -0.000000000084 -6082.02300379118 -0.000000000091 -6082.02300379113 0.000000000055 -6082.02300379110 0.000000000033 -6082.02300379116 -0.000000000065 -6082.02300379 13 6.072311951238e+03 -2.054186329898e+04 5.326784465167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02284550194 -6082.02305071000 -0.000205208053 -6082.02305455574 -0.000003845744 -6082.02305830842 -0.000003752675 -6082.02305861774 -0.000000309319 -6082.02305868920 -0.000000071466 -6082.02305869694 -0.000000007742 -6082.02305869922 -0.000000002277 -6082.02305869978 -0.000000000555 -6082.02305869978 -0.000000000002 -6082.02305869988 -0.000000000106 -6082.02305869983 0.000000000053 -6082.02305869988 -0.000000000053 -6082.02305869984 0.000000000044 -6082.02305870 14 6.072305682245e+03 -2.054146450997e+04 5.326593196014e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02293167500 -6082.02310795159 -0.000176276590 -6082.02311200749 -0.000004055895 -6082.02311357117 -0.000001563687 -6082.02311384541 -0.000000274240 -6082.02311389379 -0.000000048380 -6082.02311389790 -0.000000004104 -6082.02311389891 -0.000000001013 -6082.02311389919 -0.000000000282 -6082.02311389924 -0.000000000053 -6082.02311389928 -0.000000000035 -6082.02311389929 -0.000000000007 -6082.02311389923 0.000000000055 -6082.02311389928 -0.000000000047 -6082.02311390 14 6.072307873473e+03 -2.054109559512e+04 5.326407917351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02299307325 -6082.02315995320 -0.000166879958 -6082.02316348330 -0.000003530095 -6082.02316598268 -0.000002499382 -6082.02316623144 -0.000000248761 -6082.02316627857 -0.000000047128 -6082.02316628314 -0.000000004566 -6082.02316628451 -0.000000001370 -6082.02316628473 -0.000000000222 -6082.02316628489 -0.000000000164 -6082.02316628483 0.000000000064 -6082.02316628490 -0.000000000067 -6082.02316628489 0.000000000004 -6082.02316628497 -0.000000000080 -6082.02316628 14 6.072308266004e+03 -2.054089411664e+04 5.326310102945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02302115166 -6082.02321175190 -0.000190600249 -6082.02321621561 -0.000004463704 -6082.02321783930 -0.000001623692 -6082.02321817882 -0.000000339522 -6082.02321823306 -0.000000054242 -6082.02321823776 -0.000000004695 -6082.02321823932 -0.000000001563 -6082.02321823969 -0.000000000373 -6082.02321823980 -0.000000000106 -6082.02321823972 0.000000000080 -6082.02321823977 -0.000000000055 -6082.02321823972 0.000000000058 -6082.02321823972 -0.000000000004 -6082.02321824 14 6.072306569062e+03 -2.054047387097e+04 5.326102346513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02309331464 -6082.02326235783 -0.000169043195 -6082.02326579327 -0.000003435433 -6082.02326823787 -0.000002444598 -6082.02326848419 -0.000000246329 -6082.02326852724 -0.000000043050 -6082.02326853144 -0.000000004191 -6082.02326853243 -0.000000000999 -6082.02326853264 -0.000000000206 -6082.02326853258 0.000000000062 -6082.02326853262 -0.000000000044 -6082.02326853266 -0.000000000036 -6082.02326853260 0.000000000058 -6082.02326853263 -0.000000000033 -6082.02326853 14 6.072308064245e+03 -2.054019667603e+04 5.325966016385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02312357771 -6082.02331065624 -0.000187078535 -6082.02331531768 -0.000004661437 -6082.02331701716 -0.000001699478 -6082.02331732252 -0.000000305365 -6082.02331738860 -0.000000066077 -6082.02331739376 -0.000000005164 -6082.02331739568 -0.000000001923 -6082.02331739613 -0.000000000447 -6082.02331739625 -0.000000000120 -6082.02331739628 -0.000000000029 -6082.02331739630 -0.000000000024 -6082.02331739630 0.000000000002 -6082.02331739620 0.000000000102 -6082.02331740 14 6.072307030934e+03 -2.053983818424e+04 5.325788544727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02315145800 -6082.02335753188 -0.000206073881 -6082.02336147728 -0.000003945395 -6082.02336408504 -0.000002607761 -6082.02336436727 -0.000000282229 -6082.02336441460 -0.000000047325 -6082.02336441898 -0.000000004380 -6082.02336442002 -0.000000001048 -6082.02336442017 -0.000000000147 -6082.02336442020 -0.000000000029 -6082.02336442028 -0.000000000078 -6082.02336442017 0.000000000109 -6082.02336442023 -0.000000000065 -6082.02336442026 -0.000000000031 -6082.02336442 14 6.072306964253e+03 -2.053938596308e+04 5.325566188743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02322352880 -6082.02340127048 -0.000177741686 -6082.02340597652 -0.000004706042 -6082.02340834721 -0.000002370689 -6082.02340862376 -0.000000276543 -6082.02340869734 -0.000000073580 -6082.02340870324 -0.000000005899 -6082.02340870521 -0.000000001972 -6082.02340870561 -0.000000000398 -6082.02340870580 -0.000000000196 -6082.02340870581 -0.000000000007 -6082.02340870582 -0.000000000011 -6082.02340870585 -0.000000000029 -6082.02340870588 -0.000000000027 -6082.02340871 14 6.072307668677e+03 -2.053915109116e+04 5.325449135196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02314953540 -6082.02344455021 -0.000295014810 -6082.02345027401 -0.000005723801 -6082.02345282407 -0.000002550059 -6082.02345320048 -0.000000376411 -6082.02345326266 -0.000000062182 -6082.02345326841 -0.000000005746 -6082.02345327010 -0.000000001693 -6082.02345327023 -0.000000000124 -6082.02345327046 -0.000000000235 -6082.02345327039 0.000000000069 -6082.02345327045 -0.000000000055 -6082.02345327040 0.000000000047 -6082.02345327038 0.000000000022 -6082.02345327 14 6.072306645112e+03 -2.053849710831e+04 5.325126408633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02332217335 -6082.02348699429 -0.000164820938 -6082.02349074689 -0.000003752602 -6082.02349445016 -0.000003703270 -6082.02349476067 -0.000000310503 -6082.02349483030 -0.000000069636 -6082.02349483681 -0.000000006503 -6082.02349483825 -0.000000001446 -6082.02349483865 -0.000000000402 -6082.02349483861 0.000000000040 -6082.02349483862 -0.000000000009 -6082.02349483864 -0.000000000015 -6082.02349483868 -0.000000000040 -6082.02349483862 0.000000000062 -6082.02349484 14 6.072307850089e+03 -2.053837423315e+04 5.325065474350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02317583976 -6082.02352818468 -0.000352344914 -6082.02353530463 -0.000007119950 -6082.02353766653 -0.000002361900 -6082.02353810415 -0.000000437623 -6082.02353816406 -0.000000059910 -6082.02353817146 -0.000000007401 -6082.02353817411 -0.000000002650 -6082.02353817463 -0.000000000518 -6082.02353817461 0.000000000018 -6082.02353817469 -0.000000000075 -6082.02353817473 -0.000000000045 -6082.02353817474 -0.000000000005 -6082.02353817465 0.000000000087 -6082.02353817 14 6.072306893534e+03 -2.053775425050e+04 5.324758869624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02343006269 -6082.02357295798 -0.000142895286 -6082.02357478291 -0.000001824937 -6082.02357996558 -0.000005182670 -6082.02358021319 -0.000000247608 -6082.02358027621 -0.000000063019 -6082.02358028300 -0.000000006792 -6082.02358028402 -0.000000001015 -6082.02358028422 -0.000000000204 -6082.02358028436 -0.000000000138 -6082.02358028426 0.000000000102 -6082.02358028429 -0.000000000031 -6082.02358028434 -0.000000000049 -6082.02358028433 0.000000000004 -6082.02358028 14 6.072310107466e+03 -2.053765498158e+04 5.324708189467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02321236182 -6082.02360192337 -0.000389561548 -6082.02360951084 -0.000007587465 -6082.02361368811 -0.000004177269 -6082.02361417740 -0.000000489294 -6082.02361426235 -0.000000084949 -6082.02361427034 -0.000000007989 -6082.02361427322 -0.000000002883 -6082.02361427372 -0.000000000502 -6082.02361427376 -0.000000000040 -6082.02361427380 -0.000000000038 -6082.02361427382 -0.000000000020 -6082.02361427378 0.000000000042 -6082.02361427380 -0.000000000022 -6082.02361427 14 6.072303335506e+03 -2.053723184845e+04 5.324504518360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02351635598 -6082.02365046067 -0.000134104692 -6082.02365206617 -0.000001605500 -6082.02365740800 -0.000005341832 -6082.02365766839 -0.000000260387 -6082.02365772983 -0.000000061440 -6082.02365773815 -0.000000008320 -6082.02365773937 -0.000000001226 -6082.02365773974 -0.000000000367 -6082.02365773972 0.000000000018 -6082.02365773976 -0.000000000040 -6082.02365773978 -0.000000000022 -6082.02365773980 -0.000000000018 -6082.02365773978 0.000000000025 -6082.02365774 14 6.072312084997e+03 -2.053686074180e+04 5.324313905357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02340941045 -6082.02368204927 -0.000272638819 -6082.02368788250 -0.000005833230 -6082.02369073098 -0.000002848479 -6082.02369108575 -0.000000354774 -6082.02369114521 -0.000000059457 -6082.02369114983 -0.000000004628 -6082.02369115139 -0.000000001557 -6082.02369115164 -0.000000000247 -6082.02369115177 -0.000000000127 -6082.02369115174 0.000000000022 -6082.02369115174 0.000000000007 -6082.02369115181 -0.000000000076 -6082.02369115177 0.000000000042 -6082.02369115 14 6.072304483791e+03 -2.053660142020e+04 5.324192729119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02351901439 -6082.02371798137 -0.000198966980 -6082.02372162164 -0.000003640267 -6082.02372616492 -0.000004543283 -6082.02372657354 -0.000000408623 -6082.02372665370 -0.000000080154 -6082.02372666416 -0.000000010463 -6082.02372666671 -0.000000002554 -6082.02372666736 -0.000000000651 -6082.02372666744 -0.000000000080 -6082.02372666745 -0.000000000011 -6082.02372666744 0.000000000018 -6082.02372666753 -0.000000000093 -6082.02372666745 0.000000000078 -6082.02372667 14 6.072307010401e+03 -2.053612751659e+04 5.323955456964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02352845608 -6082.02375595839 -0.000227502302 -6082.02376104729 -0.000005088901 -6082.02376276231 -0.000001715021 -6082.02376306697 -0.000000304664 -6082.02376311102 -0.000000044050 -6082.02376311497 -0.000000003942 -6082.02376311605 -0.000000001084 -6082.02376311641 -0.000000000360 -6082.02376311645 -0.000000000044 -6082.02376311647 -0.000000000018 -6082.02376311646 0.000000000015 -6082.02376311645 0.000000000004 -6082.02376311652 -0.000000000065 -6082.02376312 14 6.072307911487e+03 -2.053569279310e+04 5.323740889008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02355615597 -6082.02378671746 -0.000230561494 -6082.02379196664 -0.000005249178 -6082.02379519168 -0.000003225043 -6082.02379550891 -0.000000317224 -6082.02379561167 -0.000000102764 -6082.02379562169 -0.000000010024 -6082.02379562509 -0.000000003391 -6082.02379562585 -0.000000000764 -6082.02379562604 -0.000000000193 -6082.02379562602 0.000000000020 -6082.02379562606 -0.000000000035 -6082.02379562597 0.000000000084 -6082.02379562598 -0.000000000007 -6082.02379563 14 6.072309055123e+03 -2.053562528946e+04 5.323706374450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02349705883 -6082.02381164106 -0.000314582227 -6082.02381747066 -0.000005829606 -6082.02382135021 -0.000003879550 -6082.02382170947 -0.000000359256 -6082.02382180016 -0.000000090691 -6082.02382180572 -0.000000005559 -6082.02382180752 -0.000000001804 -6082.02382180783 -0.000000000309 -6082.02382180800 -0.000000000171 -6082.02382180795 0.000000000053 -6082.02382180795 -0.000000000004 -6082.02382180798 -0.000000000024 -6082.02382180789 0.000000000085 -6082.02382181 14 6.072305904763e+03 -2.053497337032e+04 5.323387297396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02346997259 -6082.02382040259 -0.000350430000 -6082.02382745920 -0.000007056606 -6082.02383606408 -0.000008604879 -6082.02383647911 -0.000000415032 -6082.02383670688 -0.000000227776 -6082.02383672353 -0.000000016646 -6082.02383672958 -0.000000006050 -6082.02383673077 -0.000000001193 -6082.02383673107 -0.000000000298 -6082.02383673098 0.000000000089 -6082.02383673104 -0.000000000056 -6082.02383673102 0.000000000015 -6082.02383673100 0.000000000020 -6082.02383673 14 6.072302299765e+03 -2.053439685939e+04 5.323102189616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02338458720 -6082.02384089916 -0.000456311962 -6082.02385002381 -0.000009124649 -6082.02385712495 -0.000007101142 -6082.02385747875 -0.000000353792 -6082.02385762326 -0.000000144511 -6082.02385763107 -0.000000007809 -6082.02385763296 -0.000000001890 -6082.02385763332 -0.000000000369 -6082.02385763346 -0.000000000131 -6082.02385763341 0.000000000042 -6082.02385763340 0.000000000015 -6082.02385763344 -0.000000000038 -6082.02385763344 -0.000000000007 -6082.02385763 14 6.072308459959e+03 -2.053414892219e+04 5.322978072821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02362349768 -6082.02389035320 -0.000266855519 -6082.02389412786 -0.000003774658 -6082.02390351784 -0.000009389983 -6082.02390392542 -0.000000407574 -6082.02390406834 -0.000000142922 -6082.02390408087 -0.000000012526 -6082.02390408479 -0.000000003927 -6082.02390408598 -0.000000001188 -6082.02390408608 -0.000000000096 -6082.02390408614 -0.000000000060 -6082.02390408607 0.000000000064 -6082.02390408605 0.000000000024 -6082.02390408617 -0.000000000116 -6082.02390408606 0.000000000102 -6082.02390409 15 6.072310023189e+03 -2.053375506822e+04 5.322779644542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02371643691 -6082.02393486993 -0.000218433017 -6082.02394007629 -0.000005206362 -6082.02394304263 -0.000002966339 -6082.02394331193 -0.000000269294 -6082.02394339603 -0.000000084106 -6082.02394340109 -0.000000005055 -6082.02394340216 -0.000000001070 -6082.02394340250 -0.000000000344 -6082.02394340251 -0.000000000013 -6082.02394340247 0.000000000042 -6082.02394340253 -0.000000000056 -6082.02394340256 -0.000000000035 -6082.02394340259 -0.000000000027 -6082.02394340 14 6.072315570268e+03 -2.053416806725e+04 5.322983657780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02382391024 -6082.02397473215 -0.000150821914 -6082.02397792411 -0.000003191963 -6082.02398129188 -0.000003367768 -6082.02398153600 -0.000000244117 -6082.02398159563 -0.000000059636 -6082.02398160085 -0.000000005217 -6082.02398160247 -0.000000001623 -6082.02398160288 -0.000000000407 -6082.02398160289 -0.000000000007 -6082.02398160295 -0.000000000065 -6082.02398160295 0.000000000004 -6082.02398160287 0.000000000080 -6082.02398160 13 6.072310254586e+03 -2.053443486882e+04 5.323120738667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02377937151 -6082.02400148624 -0.000222114728 -6082.02400514049 -0.000003654257 -6082.02400974632 -0.000004605823 -6082.02401009059 -0.000000344275 -6082.02401014999 -0.000000059401 -6082.02401015689 -0.000000006898 -6082.02401015804 -0.000000001153 -6082.02401015838 -0.000000000342 -6082.02401015841 -0.000000000025 -6082.02401015849 -0.000000000076 -6082.02401015843 0.000000000053 -6082.02401015848 -0.000000000042 -6082.02401015844 0.000000000036 -6082.02401016 14 6.072304988398e+03 -2.053411829376e+04 5.322968825519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02386937666 -6082.02403492596 -0.000165549300 -6082.02403739403 -0.000002468079 -6082.02404194962 -0.000004555586 -6082.02404216655 -0.000000216931 -6082.02404222370 -0.000000057151 -6082.02404223066 -0.000000006961 -6082.02404223238 -0.000000001717 -6082.02404223295 -0.000000000571 -6082.02404223296 -0.000000000007 -6082.02404223294 0.000000000018 -6082.02404223300 -0.000000000058 -6082.02404223305 -0.000000000055 -6082.02404223302 0.000000000033 -6082.02404223 14 6.072308506292e+03 -2.053357791052e+04 5.322698553639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02388444069 -6082.02405688331 -0.000172442617 -6082.02406095050 -0.000004067191 -6082.02406414242 -0.000003191913 -6082.02406444522 -0.000000302800 -6082.02406449237 -0.000000047159 -6082.02406449580 -0.000000003422 -6082.02406449668 -0.000000000882 -6082.02406449675 -0.000000000069 -6082.02406449688 -0.000000000129 -6082.02406449691 -0.000000000038 -6082.02406449683 0.000000000084 -6082.02406449681 0.000000000022 -6082.02406449687 -0.000000000065 -6082.02406450 14 6.072307518506e+03 -2.053350093907e+04 5.322663509776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02380751954 -6082.02408051982 -0.000273000283 -6082.02408468279 -0.000004162970 -6082.02409099435 -0.000006311553 -6082.02409135594 -0.000000361595 -6082.02409144333 -0.000000087390 -6082.02409145350 -0.000000010166 -6082.02409145542 -0.000000001921 -6082.02409145582 -0.000000000404 -6082.02409145586 -0.000000000040 -6082.02409145592 -0.000000000058 -6082.02409145595 -0.000000000033 -6082.02409145596 -0.000000000011 -6082.02409145595 0.000000000015 -6082.02409146 14 6.072305777632e+03 -2.053265403629e+04 5.322243362325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02388016446 -6082.02410769677 -0.000227532310 -6082.02411127464 -0.000003577868 -6082.02411620232 -0.000004927680 -6082.02411651614 -0.000000313825 -6082.02411657315 -0.000000057011 -6082.02411657831 -0.000000005155 -6082.02411657924 -0.000000000935 -6082.02411657945 -0.000000000206 -6082.02411657945 -0.000000000002 -6082.02411657937 0.000000000076 -6082.02411657940 -0.000000000025 -6082.02411657944 -0.000000000040 -6082.02411657939 0.000000000044 -6082.02411658 14 6.072304082262e+03 -2.053215105629e+04 5.321996568307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02391560526 -6082.02413236005 -0.000216754792 -6082.02413696755 -0.000004607495 -6082.02414098951 -0.000004021966 -6082.02414127119 -0.000000281678 -6082.02414134888 -0.000000077691 -6082.02414135562 -0.000000006732 -6082.02414135814 -0.000000002527 -6082.02414135886 -0.000000000720 -6082.02414135905 -0.000000000184 -6082.02414135905 -0.000000000005 -6082.02414135902 0.000000000027 -6082.02414135898 0.000000000045 -6082.02414135901 -0.000000000027 -6082.02414136 14 6.072309378283e+03 -2.053203748453e+04 5.321937117810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02400497199 -6082.02415883117 -0.000153859186 -6082.02416204683 -0.000003215655 -6082.02416412626 -0.000002079430 -6082.02416439367 -0.000000267410 -6082.02416443190 -0.000000038233 -6082.02416443498 -0.000000003078 -6082.02416443565 -0.000000000668 -6082.02416443575 -0.000000000102 -6082.02416443578 -0.000000000033 -6082.02416443571 0.000000000065 -6082.02416443565 0.000000000062 -6082.02416443571 -0.000000000058 -6082.02416443571 0.000000000002 -6082.02416444 14 6.072305819599e+03 -2.053167042726e+04 5.321758943409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02379939277 -6082.02416546303 -0.000366070266 -6082.02417405955 -0.000008596517 -6082.02417765403 -0.000003594478 -6082.02417819073 -0.000000536704 -6082.02417833434 -0.000000143604 -6082.02417834432 -0.000000009984 -6082.02417834783 -0.000000003509 -6082.02417834868 -0.000000000855 -6082.02417834879 -0.000000000102 -6082.02417834885 -0.000000000062 -6082.02417834881 0.000000000035 -6082.02417834884 -0.000000000024 -6082.02417834880 0.000000000040 -6082.02417835 14 6.072308821275e+03 -2.053131961427e+04 5.321583322512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02391674583 -6082.02418538369 -0.000268637859 -6082.02418914129 -0.000003757606 -6082.02419556372 -0.000006422430 -6082.02419588806 -0.000000324340 -6082.02419597321 -0.000000085143 -6082.02419598051 -0.000000007301 -6082.02419598170 -0.000000001190 -6082.02419598181 -0.000000000115 -6082.02419598192 -0.000000000104 -6082.02419598205 -0.000000000131 -6082.02419598204 0.000000000004 -6082.02419598192 0.000000000122 -6082.02419598197 -0.000000000049 -6082.02419598 14 6.072300358585e+03 -2.053044742032e+04 5.321156065188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02388046002 -6082.02419953113 -0.000319071112 -6082.02420694782 -0.000007416693 -6082.02421036293 -0.000003415109 -6082.02421071097 -0.000000348038 -6082.02421080359 -0.000000092621 -6082.02421081182 -0.000000008231 -6082.02421081414 -0.000000002319 -6082.02421081467 -0.000000000529 -6082.02421081490 -0.000000000229 -6082.02421081488 0.000000000025 -6082.02421081489 -0.000000000015 -6082.02421081488 0.000000000005 -6082.02421081483 0.000000000056 -6082.02421081 14 6.072308587973e+03 -2.053067575844e+04 5.321266253268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02389465487 -6082.02421489633 -0.000320241454 -6082.02422075878 -0.000005862457 -6082.02422753975 -0.000006780969 -6082.02422790369 -0.000000363934 -6082.02422800140 -0.000000097712 -6082.02422800940 -0.000000008000 -6082.02422801182 -0.000000002421 -6082.02422801246 -0.000000000640 -6082.02422801259 -0.000000000126 -6082.02422801269 -0.000000000106 -6082.02422801266 0.000000000036 -6082.02422801265 0.000000000004 -6082.02422801266 -0.000000000007 -6082.02422801 14 6.072305758498e+03 -2.053025874161e+04 5.321060684044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02385910183 -6082.02420330630 -0.000344204469 -6082.02421338769 -0.000010081392 -6082.02421693251 -0.000003544814 -6082.02421726917 -0.000000336662 -6082.02421734113 -0.000000071957 -6082.02421734866 -0.000000007531 -6082.02421735041 -0.000000001755 -6082.02421735090 -0.000000000487 -6082.02421735095 -0.000000000045 -6082.02421735102 -0.000000000078 -6082.02421735096 0.000000000065 -6082.02421735101 -0.000000000055 -6082.02421735 13 6.072308627548e+03 -2.053055639872e+04 5.321209451407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02388304664 -6082.02425344633 -0.000370399690 -6082.02426409208 -0.000010645743 -6082.02426693331 -0.000002841234 -6082.02426761376 -0.000000680453 -6082.02426769169 -0.000000077926 -6082.02426769974 -0.000000008054 -6082.02426770113 -0.000000001382 -6082.02426770154 -0.000000000411 -6082.02426770166 -0.000000000120 -6082.02426770171 -0.000000000055 -6082.02426770162 0.000000000087 -6082.02426770157 0.000000000051 -6082.02426770169 -0.000000000118 -6082.02426770 14 6.072314430090e+03 -2.053002304593e+04 5.320939372320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02379511810 -6082.02425038737 -0.000455269266 -6082.02425826844 -0.000007881066 -6082.02426736160 -0.000009093164 -6082.02426800146 -0.000000639859 -6082.02426810183 -0.000000100372 -6082.02426811053 -0.000000008702 -6082.02426811174 -0.000000001211 -6082.02426811187 -0.000000000129 -6082.02426811183 0.000000000047 -6082.02426811190 -0.000000000078 -6082.02426811187 0.000000000038 -6082.02426811192 -0.000000000055 -6082.02426811 13 6.072297443683e+03 -2.052988062873e+04 5.320881615073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02402016882 -6082.02428104734 -0.000260878522 -6082.02428701949 -0.000005972151 -6082.02429020695 -0.000003187455 -6082.02429058141 -0.000000374464 -6082.02429067155 -0.000000090133 -6082.02429067619 -0.000000004640 -6082.02429067764 -0.000000001450 -6082.02429067796 -0.000000000324 -6082.02429067805 -0.000000000095 -6082.02429067794 0.000000000109 -6082.02429067805 -0.000000000102 -6082.02429067800 0.000000000047 -6082.02429067809 -0.000000000095 -6082.02429068 14 6.072307150265e+03 -2.052975194493e+04 5.320811681146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02390283237 -6082.02426703349 -0.000364201116 -6082.02427911668 -0.000012083192 -6082.02428102518 -0.000001908504 -6082.02428161789 -0.000000592705 -6082.02428168963 -0.000000071745 -6082.02428169538 -0.000000005748 -6082.02428169695 -0.000000001564 -6082.02428169745 -0.000000000506 -6082.02428169759 -0.000000000135 -6082.02428169758 0.000000000009 -6082.02428169755 0.000000000022 -6082.02428169760 -0.000000000042 -6082.02428169753 0.000000000064 -6082.02428170 14 6.072309778908e+03 -2.052994951180e+04 5.320907927937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02397561157 -6082.02430413892 -0.000328527345 -6082.02431372149 -0.000009582571 -6082.02431634563 -0.000002624147 -6082.02431691983 -0.000000574197 -6082.02431699770 -0.000000077867 -6082.02431700266 -0.000000004966 -6082.02431700365 -0.000000000984 -6082.02431700399 -0.000000000337 -6082.02431700389 0.000000000096 -6082.02431700396 -0.000000000071 -6082.02431700392 0.000000000036 -6082.02431700403 -0.000000000109 -6082.02431700393 0.000000000098 -6082.02431700 14 6.072311213919e+03 -2.052926273697e+04 5.320567111208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02405618583 -6082.02431879693 -0.000262611098 -6082.02432366651 -0.000004869584 -6082.02432772536 -0.000004058842 -6082.02432812146 -0.000000396101 -6082.02432818092 -0.000000059468 -6082.02432818640 -0.000000005475 -6082.02432818749 -0.000000001091 -6082.02432818768 -0.000000000193 -6082.02432818770 -0.000000000018 -6082.02432818775 -0.000000000047 -6082.02432818779 -0.000000000040 -6082.02432818774 0.000000000051 -6082.02432819 13 6.072305529501e+03 -2.052906967215e+04 5.320475679924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02410901485 -6082.02432838642 -0.000219371574 -6082.02433340553 -0.000005019103 -6082.02433608837 -0.000002682846 -6082.02433633014 -0.000000241769 -6082.02433639818 -0.000000068036 -6082.02433640329 -0.000000005113 -6082.02433640451 -0.000000001217 -6082.02433640481 -0.000000000306 -6082.02433640498 -0.000000000171 -6082.02433640491 0.000000000071 -6082.02433640493 -0.000000000018 -6082.02433640493 -0.000000000004 -6082.02433640493 0.000000000002 -6082.02433640 14 6.072305478739e+03 -2.052882679471e+04 5.320358377293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02405014673 -6082.02432765293 -0.000277506198 -6082.02433436954 -0.000006716606 -6082.02433765189 -0.000003282355 -6082.02433799203 -0.000000340138 -6082.02433805124 -0.000000059208 -6082.02433805560 -0.000000004360 -6082.02433805710 -0.000000001497 -6082.02433805742 -0.000000000320 -6082.02433805749 -0.000000000073 -6082.02433805756 -0.000000000069 -6082.02433805753 0.000000000027 -6082.02433805754 -0.000000000009 -6082.02433805749 0.000000000051 -6082.02433806 14 6.072314836164e+03 -2.052830167245e+04 5.320088364813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02403517645 -6082.02433007689 -0.000294900434 -6082.02433474800 -0.000004671110 -6082.02434228882 -0.000007540824 -6082.02434272018 -0.000000431355 -6082.02434284421 -0.000000124033 -6082.02434285618 -0.000000011976 -6082.02434285847 -0.000000002290 -6082.02434285912 -0.000000000644 -6082.02434285934 -0.000000000220 -6082.02434285939 -0.000000000055 -6082.02434285944 -0.000000000044 -6082.02434285936 0.000000000073 -6082.02434285935 0.000000000016 -6082.02434286 14 6.072300832031e+03 -2.052767988101e+04 5.319794218670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02388883226 -6082.02432128600 -0.000432453737 -6082.02433379627 -0.000012510271 -6082.02433812043 -0.000004324167 -6082.02433863089 -0.000000510452 -6082.02433873742 -0.000000106531 -6082.02433874353 -0.000000006112 -6082.02433874537 -0.000000001846 -6082.02433874583 -0.000000000455 -6082.02433874591 -0.000000000085 -6082.02433874597 -0.000000000060 -6082.02433874597 0.000000000005 -6082.02433874597 -0.000000000004 -6082.02433875 13 6.072307657305e+03 -2.052670636758e+04 5.319303117844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02378433148 -6082.02428355977 -0.000499228290 -6082.02428906198 -0.000005502210 -6082.02430401611 -0.000014954132 -6082.02430737746 -0.000003361349 -6082.02430752006 -0.000000142598 -6082.02430753390 -0.000000013839 -6082.02430753705 -0.000000003154 -6082.02430753774 -0.000000000691 -6082.02430753780 -0.000000000062 -6082.02430753792 -0.000000000113 -6082.02430753794 -0.000000000029 -6082.02430753796 -0.000000000011 -6082.02430753790 0.000000000058 -6082.02430754 14 6.072303149158e+03 -2.052710531055e+04 5.319507432464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02392579589 -6082.02435273195 -0.000426936054 -6082.02436486546 -0.000012133518 -6082.02437086053 -0.000005995062 -6082.02437172222 -0.000000861695 -6082.02437180059 -0.000000078366 -6082.02437180836 -0.000000007774 -6082.02437180959 -0.000000001228 -6082.02437180988 -0.000000000293 -6082.02437180996 -0.000000000080 -6082.02437180992 0.000000000040 -6082.02437180993 -0.000000000007 -6082.02437180994 -0.000000000013 -6082.02437181 13 6.072305058021e+03 -2.052751751825e+04 5.319709348660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02415562227 -6082.02437287390 -0.000217251638 -6082.02437689473 -0.000004020825 -6082.02438060005 -0.000003705321 -6082.02438099218 -0.000000392127 -6082.02438105964 -0.000000067466 -6082.02438106491 -0.000000005264 -6082.02438106668 -0.000000001768 -6082.02438106710 -0.000000000422 -6082.02438106705 0.000000000044 -6082.02438106706 -0.000000000004 -6082.02438106714 -0.000000000080 -6082.02438106717 -0.000000000033 -6082.02438107 13 6.072310323719e+03 -2.052770515192e+04 5.319800833159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02408720546 -6082.02437133382 -0.000284128364 -6082.02437694865 -0.000005614827 -6082.02438101809 -0.000004069439 -6082.02438149620 -0.000000478110 -6082.02438156904 -0.000000072847 -6082.02438157310 -0.000000004055 -6082.02438157391 -0.000000000813 -6082.02438157407 -0.000000000160 -6082.02438157396 0.000000000107 -6082.02438157395 0.000000000016 -6082.02438157398 -0.000000000029 -6082.02438157403 -0.000000000049 -6082.02438157 13 6.072304737694e+03 -2.052686214348e+04 5.319384936572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02415050330 -6082.02437664397 -0.000226140673 -6082.02437957486 -0.000002930887 -6082.02438575593 -0.000006181064 -6082.02438609856 -0.000000342634 -6082.02438619823 -0.000000099666 -6082.02438620623 -0.000000008005 -6082.02438620832 -0.000000002088 -6082.02438620889 -0.000000000571 -6082.02438620885 0.000000000036 -6082.02438620880 0.000000000055 -6082.02438620899 -0.000000000189 -6082.02438620896 0.000000000033 -6082.02438620891 0.000000000051 -6082.02438621 14 6.072309357413e+03 -2.052704666955e+04 5.319476620271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02411317834 -6082.02437786776 -0.000264689419 -6082.02438247248 -0.000004604723 -6082.02438840766 -0.000005935175 -6082.02438883226 -0.000000424605 -6082.02438893803 -0.000000105769 -6082.02438894505 -0.000000007019 -6082.02438894661 -0.000000001559 -6082.02438894710 -0.000000000489 -6082.02438894718 -0.000000000084 -6082.02438894722 -0.000000000040 -6082.02438894720 0.000000000025 -6082.02438894725 -0.000000000055 -6082.02438894729 -0.000000000036 -6082.02438895 14 6.072302785598e+03 -2.052612253486e+04 5.319022975507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02366035648 -6082.02432728410 -0.000666927615 -6082.02433667253 -0.000009388430 -6082.02435172288 -0.000015050347 -6082.02435690739 -0.000005184511 -6082.02435717276 -0.000000265369 -6082.02435719109 -0.000000018335 -6082.02435719702 -0.000000005926 -6082.02435719826 -0.000000001241 -6082.02435719852 -0.000000000264 -6082.02435719864 -0.000000000120 -6082.02435719864 0.000000000000 -6082.02435719857 0.000000000075 -6082.02435719858 -0.000000000009 -6082.02435719861 -0.000000000036 -6082.02435720 15 6.072308482865e+03 -2.052665119779e+04 5.319279834713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02390628055 -6082.02438055271 -0.000474272161 -6082.02439364282 -0.000013090110 -6082.02439933951 -0.000005696689 -6082.02440030751 -0.000000968004 -6082.02440041488 -0.000000107364 -6082.02440042086 -0.000000005983 -6082.02440042233 -0.000000001472 -6082.02440042261 -0.000000000280 -6082.02440042269 -0.000000000075 -6082.02440042267 0.000000000016 -6082.02440042272 -0.000000000051 -6082.02440042266 0.000000000064 -6082.02440042271 -0.000000000053 -6082.02440042 14 6.072307630980e+03 -2.052608260249e+04 5.318999251128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02423882791 -6082.02439926513 -0.000160437217 -6082.02440285339 -0.000003588255 -6082.02440469443 -0.000001841045 -6082.02440498032 -0.000000285892 -6082.02440502460 -0.000000044281 -6082.02440502799 -0.000000003387 -6082.02440502872 -0.000000000728 -6082.02440502889 -0.000000000173 -6082.02440502898 -0.000000000093 -6082.02440502888 0.000000000109 -6082.02440502898 -0.000000000106 -6082.02440502896 0.000000000022 -6082.02440503 13 6.072307728817e+03 -2.052629338534e+04 5.319105216508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02404511103 -6082.02438554292 -0.000340431892 -6082.02438999514 -0.000004452218 -6082.02439772204 -0.000007726898 -6082.02439822921 -0.000000507169 -6082.02439834521 -0.000000116008 -6082.02439835652 -0.000000011310 -6082.02439835925 -0.000000002725 -6082.02439835985 -0.000000000600 -6082.02439835993 -0.000000000085 -6082.02439835995 -0.000000000011 -6082.02439836001 -0.000000000064 -6082.02439836001 0.000000000002 -6082.02439836003 -0.000000000022 -6082.02439836 14 6.072305521679e+03 -2.052607657512e+04 5.319000161838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02424005174 -6082.02439289177 -0.000152840028 -6082.02439437896 -0.000001487188 -6082.02440048452 -0.000006105560 -6082.02440078513 -0.000000300613 -6082.02440086553 -0.000000080392 -6082.02440087025 -0.000000004722 -6082.02440087119 -0.000000000939 -6082.02440087143 -0.000000000240 -6082.02440087147 -0.000000000049 -6082.02440087152 -0.000000000042 -6082.02440087153 -0.000000000009 -6082.02440087150 0.000000000027 -6082.02440087 13 6.072308481710e+03 -2.052491959975e+04 5.318423824578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02390079798 -6082.02436405703 -0.000463259043 -6082.02436680247 -0.000002745441 -6082.02438290210 -0.000016099631 -6082.02438469468 -0.000001792585 -6082.02438490779 -0.000000213109 -6082.02438492286 -0.000000015065 -6082.02438492659 -0.000000003731 -6082.02438492748 -0.000000000893 -6082.02438492770 -0.000000000218 -6082.02438492774 -0.000000000042 -6082.02438492778 -0.000000000036 -6082.02438492773 0.000000000049 -6082.02438492776 -0.000000000027 -6082.02438493 14 6.072305589928e+03 -2.052434709639e+04 5.318141174534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02391870420 -6082.02435638794 -0.000437683733 -6082.02436038792 -0.000003999987 -6082.02437398319 -0.000013595267 -6082.02437624899 -0.000002265802 -6082.02437644280 -0.000000193802 -6082.02437645201 -0.000000009210 -6082.02437645411 -0.000000002105 -6082.02437645472 -0.000000000608 -6082.02437645485 -0.000000000135 -6082.02437645482 0.000000000033 -6082.02437645488 -0.000000000062 -6082.02437645489 -0.000000000005 -6082.02437645498 -0.000000000093 -6082.02437645 14 6.072302935078e+03 -2.052360294827e+04 5.317776378145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02379519163 -6082.02434377024 -0.000548578604 -6082.02435231986 -0.000008549619 -6082.02436453585 -0.000012215993 -6082.02436800855 -0.000003472702 -6082.02436819363 -0.000000185077 -6082.02436821042 -0.000000016787 -6082.02436821495 -0.000000004537 -6082.02436821629 -0.000000001339 -6082.02436821633 -0.000000000033 -6082.02436821644 -0.000000000111 -6082.02436821641 0.000000000024 -6082.02436821647 -0.000000000062 -6082.02436821645 0.000000000025 -6082.02436821641 0.000000000044 -6082.02436822 15 6.072306218599e+03 -2.052473747388e+04 5.318334241093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02367082463 -6082.02432146936 -0.000650644737 -6082.02433513206 -0.000013662697 -6082.02434612736 -0.000010995300 -6082.02434727650 -0.000001149139 -6082.02434751552 -0.000000239019 -6082.02434753153 -0.000000016009 -6082.02434753390 -0.000000002374 -6082.02434753437 -0.000000000473 -6082.02434753447 -0.000000000095 -6082.02434753450 -0.000000000033 -6082.02434753449 0.000000000009 -6082.02434753458 -0.000000000093 -6082.02434753447 0.000000000116 -6082.02434753 14 6.072306257268e+03 -2.052551577012e+04 5.318724967348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02375031028 -6082.02432972661 -0.000579416326 -6082.02434355551 -0.000013828902 -6082.02435291507 -0.000009359555 -6082.02435372006 -0.000000804997 -6082.02435394779 -0.000000227728 -6082.02435396164 -0.000000013852 -6082.02435396446 -0.000000002818 -6082.02435396525 -0.000000000791 -6082.02435396537 -0.000000000120 -6082.02435396548 -0.000000000102 -6082.02435396539 0.000000000087 -6082.02435396547 -0.000000000078 -6082.02435396534 0.000000000126 -6082.02435397 14 6.072307059556e+03 -2.052585723756e+04 5.318891651269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02371464467 -6082.02434730606 -0.000632661386 -6082.02436192642 -0.000014620366 -6082.02437510464 -0.000013178214 -6082.02437595676 -0.000000852124 -6082.02437615601 -0.000000199245 -6082.02437617094 -0.000000014938 -6082.02437617524 -0.000000004300 -6082.02437617662 -0.000000001379 -6082.02437617683 -0.000000000207 -6082.02437617695 -0.000000000124 -6082.02437617692 0.000000000033 -6082.02437617692 -0.000000000002 -6082.02437617692 0.000000000002 -6082.02437617690 0.000000000018 -6082.02437618 15 6.072308132594e+03 -2.052554718456e+04 5.318738903608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02351487492 -6082.02432110356 -0.000806228642 -6082.02434191007 -0.000020806512 -6082.02435307999 -0.000011169917 -6082.02435456497 -0.000001484981 -6082.02435486123 -0.000000296262 -6082.02435487674 -0.000000015505 -6082.02435488063 -0.000000003889 -6082.02435488133 -0.000000000698 -6082.02435488152 -0.000000000193 -6082.02435488149 0.000000000033 -6082.02435488155 -0.000000000060 -6082.02435488153 0.000000000013 -6082.02435488155 -0.000000000015 -6082.02435488 14 6.072306862228e+03 -2.052485001649e+04 5.318392594174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02375873945 -6082.02433395934 -0.000575219889 -6082.02434799456 -0.000014035220 -6082.02435494354 -0.000006948972 -6082.02435571313 -0.000000769598 -6082.02435590221 -0.000000189073 -6082.02435591251 -0.000000010303 -6082.02435591546 -0.000000002949 -6082.02435591618 -0.000000000720 -6082.02435591618 0.000000000002 -6082.02435591625 -0.000000000069 -6082.02435591624 0.000000000011 -6082.02435591628 -0.000000000044 -6082.02435591628 -0.000000000004 -6082.02435592 14 6.072298277644e+03 -2.052476373483e+04 5.318357263128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02380492398 -6082.02434858171 -0.000543657730 -6082.02436336643 -0.000014784713 -6082.02436821386 -0.000004847436 -6082.02436864841 -0.000000434546 -6082.02436876763 -0.000000119220 -6082.02436877748 -0.000000009853 -6082.02436877948 -0.000000001999 -6082.02436878010 -0.000000000618 -6082.02436878026 -0.000000000160 -6082.02436878036 -0.000000000098 -6082.02436878030 0.000000000058 -6082.02436878032 -0.000000000025 -6082.02436878031 0.000000000011 -6082.02436878 14 6.072308064126e+03 -2.052518224692e+04 5.318557564944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02343928640 -6082.02431214045 -0.000872854054 -6082.02433685409 -0.000024713632 -6082.02434616636 -0.000009312276 -6082.02434777402 -0.000001607656 -6082.02434807161 -0.000000297590 -6082.02434808619 -0.000000014577 -6082.02434809035 -0.000000004169 -6082.02434809158 -0.000000001228 -6082.02434809168 -0.000000000096 -6082.02434809174 -0.000000000058 -6082.02434809179 -0.000000000055 -6082.02434809180 -0.000000000011 -6082.02434809176 0.000000000040 -6082.02434809 14 6.072298551673e+03 -2.052598838955e+04 5.318964525180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02383317554 -6082.02436700513 -0.000533829589 -6082.02437954201 -0.000012536882 -6082.02438696326 -0.000007421248 -6082.02438772854 -0.000000765285 -6082.02438791601 -0.000000187469 -6082.02438792965 -0.000000013642 -6082.02438793288 -0.000000003223 -6082.02438793371 -0.000000000837 -6082.02438793394 -0.000000000229 -6082.02438793393 0.000000000013 -6082.02438793394 -0.000000000011 -6082.02438793391 0.000000000031 -6082.02438793389 0.000000000025 -6082.02438793 14 6.072307133860e+03 -2.052615718431e+04 5.319040847824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02358844558 -6082.02435084440 -0.000762398819 -6082.02437307393 -0.000022229529 -6082.02437704263 -0.000003968704 -6082.02437795021 -0.000000907577 -6082.02437813642 -0.000000186206 -6082.02437814923 -0.000000012817 -6082.02437815184 -0.000000002607 -6082.02437815263 -0.000000000788 -6082.02437815277 -0.000000000142 -6082.02437815283 -0.000000000058 -6082.02437815278 0.000000000047 -6082.02437815274 0.000000000044 -6082.02437815275 -0.000000000015 -6082.02437815 14 6.072307094269e+03 -2.052607136280e+04 5.319002154792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02367703357 -6082.02435114674 -0.000674113171 -6082.02436699288 -0.000015846146 -6082.02437482508 -0.000007832201 -6082.02437569133 -0.000000866250 -6082.02437589296 -0.000000201630 -6082.02437590621 -0.000000013244 -6082.02437591000 -0.000000003794 -6082.02437591091 -0.000000000909 -6082.02437591115 -0.000000000236 -6082.02437591121 -0.000000000065 -6082.02437591119 0.000000000024 -6082.02437591121 -0.000000000020 -6082.02437591120 0.000000000011 -6082.02437591116 0.000000000036 -6082.02437591 15 6.072302115581e+03 -2.052504815970e+04 5.318494325488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02396415060 -6082.02438007009 -0.000415919487 -6082.02438999969 -0.000009929601 -6082.02439626489 -0.000006265202 -6082.02439680143 -0.000000536542 -6082.02439692084 -0.000000119409 -6082.02439693088 -0.000000010041 -6082.02439693359 -0.000000002710 -6082.02439693419 -0.000000000602 -6082.02439693444 -0.000000000247 -6082.02439693435 0.000000000095 -6082.02439693446 -0.000000000115 -6082.02439693446 0.000000000002 -6082.02439693444 0.000000000020 -6082.02439693 14 6.072308818740e+03 -2.052561391515e+04 5.318772568306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02348859749 -6082.02431946473 -0.000830867239 -6082.02434121434 -0.000021749616 -6082.02435292143 -0.000011707090 -6082.02435449146 -0.000001570028 -6082.02435473577 -0.000000244308 -6082.02435474938 -0.000000013610 -6082.02435475246 -0.000000003081 -6082.02435475319 -0.000000000728 -6082.02435475337 -0.000000000178 -6082.02435475335 0.000000000022 -6082.02435475341 -0.000000000065 -6082.02435475333 0.000000000076 -6082.02435475334 -0.000000000005 -6082.02435475 14 6.072299664759e+03 -2.052611815076e+04 5.319027956241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02389019654 -6082.02437946398 -0.000489267431 -6082.02439023060 -0.000010766626 -6082.02439783802 -0.000007607421 -6082.02439847536 -0.000000637334 -6082.02439870624 -0.000000230884 -6082.02439871466 -0.000000008422 -6082.02439871632 -0.000000001659 -6082.02439871657 -0.000000000244 -6082.02439871659 -0.000000000029 -6082.02439871653 0.000000000060 -6082.02439871657 -0.000000000035 -6082.02439871650 0.000000000065 -6082.02439872 13 6.072311677287e+03 -2.052605375115e+04 5.318988660598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02357292656 -6082.02431908700 -0.000746160431 -6082.02433878153 -0.000019694537 -6082.02434933299 -0.000010551463 -6082.02435045441 -0.000001121414 -6082.02435065094 -0.000000196535 -6082.02435067004 -0.000000019092 -6082.02435067334 -0.000000003300 -6082.02435067431 -0.000000000977 -6082.02435067459 -0.000000000278 -6082.02435067456 0.000000000033 -6082.02435067469 -0.000000000135 -6082.02435067470 -0.000000000011 -6082.02435067 13 6.072300840871e+03 -2.052547623706e+04 5.318708812248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02377462031 -6082.02436745872 -0.000592838416 -6082.02437572268 -0.000008263956 -6082.02438472544 -0.000009002764 -6082.02438908600 -0.000004360554 -6082.02438928130 -0.000000195305 -6082.02438929333 -0.000000012022 -6082.02438929613 -0.000000002807 -6082.02438929678 -0.000000000651 -6082.02438929698 -0.000000000193 -6082.02438929705 -0.000000000069 -6082.02438929698 0.000000000065 -6082.02438929705 -0.000000000071 -6082.02438929702 0.000000000031 -6082.02438930 14 6.072306222752e+03 -2.052493970506e+04 5.318440137148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02367042535 -6082.02436664494 -0.000696219598 -6082.02438312288 -0.000016477934 -6082.02439158236 -0.000008459478 -6082.02439272790 -0.000001145545 -6082.02439297984 -0.000000251943 -6082.02439299138 -0.000000011540 -6082.02439299396 -0.000000002576 -6082.02439299448 -0.000000000517 -6082.02439299464 -0.000000000162 -6082.02439299471 -0.000000000075 -6082.02439299474 -0.000000000025 -6082.02439299480 -0.000000000058 -6082.02439299473 0.000000000067 -6082.02439299 14 6.072307253014e+03 -2.052522858828e+04 5.318579438818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02367358008 -6082.02435597249 -0.000682392410 -6082.02437278839 -0.000016815900 -6082.02438172891 -0.000008940517 -6082.02438251223 -0.000000783317 -6082.02438264904 -0.000000136812 -6082.02438266085 -0.000000011814 -6082.02438266336 -0.000000002507 -6082.02438266394 -0.000000000582 -6082.02438266405 -0.000000000113 -6082.02438266402 0.000000000038 -6082.02438266398 0.000000000038 -6082.02438266407 -0.000000000087 -6082.02438266403 0.000000000036 -6082.02438266 14 6.072305396406e+03 -2.052590437197e+04 5.318921155974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02393834665 -6082.02438934818 -0.000451001524 -6082.02440072340 -0.000011375225 -6082.02440640321 -0.000005679813 -6082.02440700453 -0.000000601314 -6082.02440713196 -0.000000127431 -6082.02440714468 -0.000000012726 -6082.02440714732 -0.000000002634 -6082.02440714787 -0.000000000549 -6082.02440714802 -0.000000000147 -6082.02440714802 0.000000000000 -6082.02440714808 -0.000000000067 -6082.02440714797 0.000000000109 -6082.02440715 13 6.072309923600e+03 -2.052543537349e+04 5.318680548307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02357809160 -6082.02434446673 -0.000766375138 -6082.02436296475 -0.000018498020 -6082.02437374191 -0.000010777159 -6082.02437510069 -0.000001358780 -6082.02437529708 -0.000000196382 -6082.02437530935 -0.000000012276 -6082.02437531233 -0.000000002976 -6082.02437531287 -0.000000000538 -6082.02437531304 -0.000000000173 -6082.02437531312 -0.000000000082 -6082.02437531314 -0.000000000020 -6082.02437531321 -0.000000000071 -6082.02437531319 0.000000000018 -6082.02437531 14 6.072302833430e+03 -2.052452684881e+04 5.318239057506e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02393985387 -6082.02439581404 -0.000455960173 -6082.02440732936 -0.000011515320 -6082.02441117472 -0.000003845362 -6082.02441183803 -0.000000663304 -6082.02441196553 -0.000000127508 -6082.02441197404 -0.000000008502 -6082.02441197620 -0.000000002161 -6082.02441197659 -0.000000000393 -6082.02441197666 -0.000000000065 -6082.02441197665 0.000000000004 -6082.02441197672 -0.000000000069 -6082.02441197669 0.000000000033 -6082.02441198 13 6.072306445021e+03 -2.052532714498e+04 5.318630171306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02356287655 -6082.02434286934 -0.000779992788 -6082.02436238715 -0.000019517811 -6082.02437198967 -0.000009602516 -6082.02437314916 -0.000001159489 -6082.02437336665 -0.000000217487 -6082.02437338476 -0.000000018112 -6082.02437338837 -0.000000003616 -6082.02437338933 -0.000000000955 -6082.02437338951 -0.000000000186 -6082.02437338960 -0.000000000082 -6082.02437338963 -0.000000000035 -6082.02437338958 0.000000000045 -6082.02437339 13 6.072306968271e+03 -2.052595495175e+04 5.318945471406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02399341775 -6082.02439688475 -0.000403467000 -6082.02440734125 -0.000010456504 -6082.02441305249 -0.000005711237 -6082.02441366673 -0.000000614244 -6082.02441381954 -0.000000152810 -6082.02441383094 -0.000000011396 -6082.02441383360 -0.000000002661 -6082.02441383434 -0.000000000742 -6082.02441383444 -0.000000000100 -6082.02441383448 -0.000000000035 -6082.02441383439 0.000000000091 -6082.02441383450 -0.000000000116 -6082.02441383443 0.000000000073 -6082.02441383 14 6.072308265630e+03 -2.052486390685e+04 5.318398722166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02380961445 -6082.02437113839 -0.000561523942 -6082.02438630966 -0.000015171267 -6082.02439146176 -0.000005152109 -6082.02439236430 -0.000000902535 -6082.02439249490 -0.000000130602 -6082.02439250283 -0.000000007925 -6082.02439250467 -0.000000001841 -6082.02439250498 -0.000000000313 -6082.02439250506 -0.000000000084 -6082.02439250507 -0.000000000007 -6082.02439250507 -0.000000000002 -6082.02439250502 0.000000000053 -6082.02439250505 -0.000000000031 -6082.02439251 14 6.072301018050e+03 -2.052509740120e+04 5.318521557430e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02414264388 -6082.02440310263 -0.000260458746 -6082.02441011810 -0.000007015475 -6082.02441315355 -0.000003035448 -6082.02441355590 -0.000000402351 -6082.02441362415 -0.000000068250 -6082.02441362987 -0.000000005717 -6082.02441363156 -0.000000001688 -6082.02441363193 -0.000000000378 -6082.02441363203 -0.000000000098 -6082.02441363203 0.000000000000 -6082.02441363203 0.000000000007 -6082.02441363195 0.000000000073 -6082.02441363 13 6.072306276744e+03 -2.052566869482e+04 5.318801400347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02395290800 -6082.02438557551 -0.000432667512 -6082.02439620368 -0.000010628168 -6082.02439995698 -0.000003753305 -6082.02440051946 -0.000000562479 -6082.02440063278 -0.000000113319 -6082.02440063970 -0.000000006914 -6082.02440064111 -0.000000001413 -6082.02440064142 -0.000000000313 -6082.02440064154 -0.000000000120 -6082.02440064155 -0.000000000013 -6082.02440064148 0.000000000071 -6082.02440064147 0.000000000011 -6082.02440064 13 6.072309926467e+03 -2.052500143124e+04 5.318467138516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02404225498 -6082.02438717987 -0.000344924898 -6082.02439474334 -0.000007563467 -6082.02440018186 -0.000005438518 -6082.02440061060 -0.000000428741 -6082.02440072018 -0.000000109576 -6082.02440072776 -0.000000007580 -6082.02440072959 -0.000000001834 -6082.02440072982 -0.000000000229 -6082.02440072991 -0.000000000091 -6082.02440072993 -0.000000000016 -6082.02440073000 -0.000000000075 -6082.02440072991 0.000000000089 -6082.02440073 13 6.072306574049e+03 -2.052401840972e+04 5.317979406100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02408929935 -6082.02438764240 -0.000298343048 -6082.02439425448 -0.000006612088 -6082.02439862548 -0.000004370992 -6082.02439904353 -0.000000418058 -6082.02439913115 -0.000000087617 -6082.02439913914 -0.000000007989 -6082.02439914120 -0.000000002065 -6082.02439914176 -0.000000000558 -6082.02439914199 -0.000000000226 -6082.02439914197 0.000000000015 -6082.02439914189 0.000000000084 -6082.02439914195 -0.000000000055 -6082.02439914 13 6.072305353598e+03 -2.052362116025e+04 5.317780664413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02386727740 -6082.02437463281 -0.000507355413 -6082.02438683556 -0.000012202745 -6082.02439179551 -0.000004959951 -6082.02439250653 -0.000000711025 -6082.02439266672 -0.000000160191 -6082.02439267466 -0.000000007933 -6082.02439267643 -0.000000001774 -6082.02439267676 -0.000000000327 -6082.02439267683 -0.000000000071 -6082.02439267675 0.000000000078 -6082.02439267684 -0.000000000087 -6082.02439267688 -0.000000000040 -6082.02439268 13 6.072305382711e+03 -2.052394379020e+04 5.317940599797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02388892160 -6082.02438786180 -0.000498940193 -6082.02440065843 -0.000012796630 -6082.02440482597 -0.000004167541 -6082.02440559013 -0.000000764163 -6082.02440577472 -0.000000184593 -6082.02440578366 -0.000000008939 -6082.02440578598 -0.000000002321 -6082.02440578641 -0.000000000426 -6082.02440578656 -0.000000000149 -6082.02440578661 -0.000000000055 -6082.02440578663 -0.000000000018 -6082.02440578660 0.000000000035 -6082.02440579 13 6.072301369129e+03 -2.052474705418e+04 5.318344457977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02380600015 -6082.02437828308 -0.000572282936 -6082.02439123946 -0.000012956374 -6082.02439824277 -0.000007003317 -6082.02439923867 -0.000000995897 -6082.02439938463 -0.000000145956 -6082.02439939763 -0.000000013006 -6082.02439940106 -0.000000003431 -6082.02439940210 -0.000000001039 -6082.02439940232 -0.000000000224 -6082.02439940227 0.000000000051 -6082.02439940236 -0.000000000082 -6082.02439940230 0.000000000060 -6082.02439940232 -0.000000000022 -6082.02439940 14 6.072309782872e+03 -2.052537016216e+04 5.318648666004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02407030629 -6082.02439704813 -0.000326741834 -6082.02440463913 -0.000007591003 -6082.02440854375 -0.000003904617 -6082.02440917340 -0.000000629656 -6082.02440927015 -0.000000096747 -6082.02440927593 -0.000000005781 -6082.02440927734 -0.000000001410 -6082.02440927774 -0.000000000400 -6082.02440927779 -0.000000000055 -6082.02440927777 0.000000000020 -6082.02440927784 -0.000000000065 -6082.02440927787 -0.000000000029 -6082.02440928 13 6.072305334098e+03 -2.052507201882e+04 5.318504840543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02381846285 -6082.02437689750 -0.000558434645 -6082.02439186388 -0.000014966379 -6082.02439577821 -0.000003914334 -6082.02439681014 -0.000001031929 -6082.02439699029 -0.000000180155 -6082.02439699950 -0.000000009204 -6082.02439700210 -0.000000002599 -6082.02439700273 -0.000000000629 -6082.02439700300 -0.000000000271 -6082.02439700290 0.000000000098 -6082.02439700306 -0.000000000156 -6082.02439700297 0.000000000087 -6082.02439700 13 6.072307284782e+03 -2.052465955247e+04 5.318296470951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02397515554 -6082.02439482765 -0.000419672107 -6082.02440415732 -0.000009329673 -6082.02440852258 -0.000004365256 -6082.02440912062 -0.000000598038 -6082.02440921190 -0.000000091282 -6082.02440921887 -0.000000006967 -6082.02440922080 -0.000000001937 -6082.02440922113 -0.000000000327 -6082.02440922133 -0.000000000195 -6082.02440922111 0.000000000216 -6082.02440922123 -0.000000000124 -6082.02440922120 0.000000000036 -6082.02440922 13 6.072305980136e+03 -2.052473027150e+04 5.318333631917e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02376564217 -6082.02438247747 -0.000616835296 -6082.02439808782 -0.000015610349 -6082.02440298868 -0.000004900861 -6082.02440397281 -0.000000984130 -6082.02440413540 -0.000000162594 -6082.02440414790 -0.000000012502 -6082.02440415153 -0.000000003623 -6082.02440415229 -0.000000000768 -6082.02440415252 -0.000000000222 -6082.02440415253 -0.000000000016 -6082.02440415256 -0.000000000027 -6082.02440415252 0.000000000040 -6082.02440415253 -0.000000000011 -6082.02440415 14 6.072306279961e+03 -2.052517331889e+04 5.318552411422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02411194486 -6082.02439586099 -0.000283916126 -6082.02440264271 -0.000006781720 -6082.02440579712 -0.000003154411 -6082.02440618832 -0.000000391199 -6082.02440628256 -0.000000094244 -6082.02440628797 -0.000000005410 -6082.02440628953 -0.000000001555 -6082.02440628984 -0.000000000306 -6082.02440628977 0.000000000069 -6082.02440628970 0.000000000062 -6082.02440628988 -0.000000000178 -6082.02440628981 0.000000000075 -6082.02440629 13 6.072304914301e+03 -2.052529293627e+04 5.318616237217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02387236920 -6082.02438506009 -0.000512690887 -6082.02439766489 -0.000012604798 -6082.02440229136 -0.000004626476 -6082.02440300178 -0.000000710412 -6082.02440310334 -0.000000101563 -6082.02440310992 -0.000000006577 -6082.02440311211 -0.000000002190 -6082.02440311248 -0.000000000378 -6082.02440311262 -0.000000000131 -6082.02440311262 0.000000000000 -6082.02440311268 -0.000000000069 -6082.02440311260 0.000000000089 -6082.02440311 13 6.072308537494e+03 -2.052527504588e+04 5.318603383862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02395996912 -6082.02438836646 -0.000428397338 -6082.02439906999 -0.000010703525 -6082.02440252876 -0.000003458779 -6082.02440307937 -0.000000550608 -6082.02440318039 -0.000000101021 -6082.02440318894 -0.000000008551 -6082.02440319152 -0.000000002572 -6082.02440319219 -0.000000000675 -6082.02440319239 -0.000000000195 -6082.02440319238 0.000000000011 -6082.02440319243 -0.000000000051 -6082.02440319232 0.000000000102 -6082.02440319235 -0.000000000025 -6082.02440319 14 6.072305191054e+03 -2.052461919132e+04 5.318280468995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02403846924 -6082.02438479228 -0.000346323046 -6082.02439352249 -0.000008730203 -6082.02439771315 -0.000004190661 -6082.02439815918 -0.000000446034 -6082.02439825526 -0.000000096083 -6082.02439826140 -0.000000006137 -6082.02439826314 -0.000000001737 -6082.02439826348 -0.000000000344 -6082.02439826349 -0.000000000004 -6082.02439826350 -0.000000000009 -6082.02439826352 -0.000000000027 -6082.02439826356 -0.000000000036 -6082.02439826354 0.000000000015 -6082.02439826 14 6.072308122087e+03 -2.052444507619e+04 5.318188078926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02380879079 -6082.02437922027 -0.000570429480 -6082.02439277888 -0.000013558605 -6082.02439873387 -0.000005954993 -6082.02439955730 -0.000000823426 -6082.02439971895 -0.000000161657 -6082.02439973023 -0.000000011278 -6082.02439973350 -0.000000003272 -6082.02439973399 -0.000000000491 -6082.02439973414 -0.000000000142 -6082.02439973412 0.000000000018 -6082.02439973412 0.000000000000 -6082.02439973408 0.000000000035 -6082.02439973 13 6.072303624489e+03 -2.052448370862e+04 5.318213064822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02383171964 -6082.02437130543 -0.000539585782 -6082.02438462988 -0.000013324454 -6082.02439000425 -0.000005374368 -6082.02439087559 -0.000000871340 -6082.02439101367 -0.000000138078 -6082.02439102399 -0.000000010325 -6082.02439102648 -0.000000002494 -6082.02439102708 -0.000000000593 -6082.02439102720 -0.000000000120 -6082.02439102721 -0.000000000016 -6082.02439102721 0.000000000002 -6082.02439102724 -0.000000000029 -6082.02439102727 -0.000000000027 -6082.02439103 14 6.072307325372e+03 -2.052442476001e+04 5.318179150803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02405037492 -6082.02438089760 -0.000330522682 -6082.02438842454 -0.000007526938 -6082.02439503642 -0.000006611877 -6082.02439557827 -0.000000541859 -6082.02439574433 -0.000000166056 -6082.02439575646 -0.000000012127 -6082.02439576017 -0.000000003713 -6082.02439576104 -0.000000000866 -6082.02439576119 -0.000000000153 -6082.02439576122 -0.000000000033 -6082.02439576130 -0.000000000080 -6082.02439576125 0.000000000051 -6082.02439576122 0.000000000029 -6082.02439576 14 6.072303982276e+03 -2.052507148971e+04 5.318507230067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02376745590 -6082.02437231654 -0.000604860643 -6082.02438650468 -0.000014188136 -6082.02439335343 -0.000006848746 -6082.02439444960 -0.000001096178 -6082.02439463047 -0.000000180869 -6082.02439464315 -0.000000012678 -6082.02439464649 -0.000000003340 -6082.02439464731 -0.000000000822 -6082.02439464752 -0.000000000207 -6082.02439464749 0.000000000029 -6082.02439464752 -0.000000000029 -6082.02439464755 -0.000000000025 -6082.02439464751 0.000000000036 -6082.02439465 14 6.072305143367e+03 -2.052571726781e+04 5.318825625731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02371814444 -6082.02436389608 -0.000645751639 -6082.02437656450 -0.000012668421 -6082.02438835467 -0.000011790167 -6082.02438949430 -0.000001139633 -6082.02438970719 -0.000000212885 -6082.02438972134 -0.000000014148 -6082.02438972522 -0.000000003882 -6082.02438972610 -0.000000000884 -6082.02438972622 -0.000000000113 -6082.02438972627 -0.000000000056 -6082.02438972637 -0.000000000100 -6082.02438972615 0.000000000218 -6082.02438972634 -0.000000000182 -6082.02438973 14 6.072308637409e+03 -2.052611974584e+04 5.319024739692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02398729381 -6082.02438691911 -0.000399625300 -6082.02439588518 -0.000008966068 -6082.02440328953 -0.000007404346 -6082.02440403770 -0.000000748176 -6082.02440423803 -0.000000200327 -6082.02440425519 -0.000000017164 -6082.02440426061 -0.000000005411 -6082.02440426186 -0.000000001257 -6082.02440426206 -0.000000000198 -6082.02440426214 -0.000000000082 -6082.02440426223 -0.000000000087 -6082.02440426211 0.000000000118 -6082.02440426217 -0.000000000055 -6082.02440426 14 6.072306385700e+03 -2.052543605658e+04 5.318683479002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02362272286 -6082.02435315084 -0.000730427981 -6082.02437255943 -0.000019408588 -6082.02437896075 -0.000006401318 -6082.02438055412 -0.000001593377 -6082.02438070477 -0.000000150645 -6082.02438071868 -0.000000013915 -6082.02438072271 -0.000000004027 -6082.02438072347 -0.000000000755 -6082.02438072360 -0.000000000133 -6082.02438072363 -0.000000000033 -6082.02438072364 -0.000000000007 -6082.02438072374 -0.000000000102 -6082.02438072369 0.000000000051 -6082.02438072 14 6.072309387386e+03 -2.052443164398e+04 5.318185233756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02386523932 -6082.02438993351 -0.000524694193 -6082.02440200230 -0.000012068789 -6082.02440587921 -0.000003876912 -6082.02440686612 -0.000000986905 -6082.02440697225 -0.000000106131 -6082.02440698042 -0.000000008167 -6082.02440698332 -0.000000002901 -6082.02440698395 -0.000000000637 -6082.02440698402 -0.000000000064 -6082.02440698398 0.000000000035 -6082.02440698403 -0.000000000045 -6082.02440698398 0.000000000051 -6082.02440698404 -0.000000000065 -6082.02440698 14 6.072304742032e+03 -2.052483922714e+04 5.318388620225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02356945184 -6082.02434924226 -0.000779790418 -6082.02436876571 -0.000019523457 -6082.02437904040 -0.000010274687 -6082.02438073296 -0.000001692561 -6082.02438097558 -0.000000242617 -6082.02438099731 -0.000000021730 -6082.02438100256 -0.000000005253 -6082.02438100390 -0.000000001339 -6082.02438100415 -0.000000000249 -6082.02438100428 -0.000000000127 -6082.02438100432 -0.000000000049 -6082.02438100422 0.000000000109 -6082.02438100418 0.000000000040 -6082.02438100 14 6.072309308634e+03 -2.052541537214e+04 5.318674449324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02390295655 -6082.02439062664 -0.000487670088 -6082.02440383385 -0.000013207215 -6082.02440878542 -0.000004951564 -6082.02440969361 -0.000000908189 -6082.02440982880 -0.000000135198 -6082.02440984384 -0.000000015032 -6082.02440984710 -0.000000003261 -6082.02440984780 -0.000000000698 -6082.02440984790 -0.000000000100 -6082.02440984788 0.000000000011 -6082.02440984791 -0.000000000024 -6082.02440984794 -0.000000000035 -6082.02440984788 0.000000000064 -6082.02440985 14 6.072307725363e+03 -2.052550007645e+04 5.318714961021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02350294398 -6082.02433808460 -0.000835140621 -6082.02436234383 -0.000024259227 -6082.02436753095 -0.000005187123 -6082.02436940413 -0.000001873184 -6082.02436954382 -0.000000139684 -6082.02436955462 -0.000000010801 -6082.02436955746 -0.000000002838 -6082.02436955828 -0.000000000822 -6082.02436955839 -0.000000000115 -6082.02436955853 -0.000000000140 -6082.02436955853 0.000000000007 -6082.02436955836 0.000000000167 -6082.02436956 13 6.072304732144e+03 -2.052481228857e+04 5.318378973334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02384501353 -6082.02439551051 -0.000550496989 -6082.02441140908 -0.000015898568 -6082.02441396339 -0.000002554312 -6082.02441515300 -0.000001189605 -6082.02441525256 -0.000000099557 -6082.02441525873 -0.000000006177 -6082.02441526013 -0.000000001401 -6082.02441526048 -0.000000000349 -6082.02441526061 -0.000000000131 -6082.02441526055 0.000000000060 -6082.02441526059 -0.000000000040 -6082.02441526050 0.000000000096 -6082.02441526 13 6.072307552357e+03 -2.052502279284e+04 5.318478485461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02378573083 -6082.02438107555 -0.000595344722 -6082.02439515523 -0.000014079680 -6082.02439988244 -0.000004727208 -6082.02440103168 -0.000001149241 -6082.02440113944 -0.000000107759 -6082.02440114767 -0.000000008231 -6082.02440114898 -0.000000001315 -6082.02440114923 -0.000000000249 -6082.02440114923 0.000000000000 -6082.02440114935 -0.000000000120 -6082.02440114930 0.000000000055 -6082.02440114925 0.000000000045 -6082.02440115 13 6.072306117473e+03 -2.052537012926e+04 5.318652595742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02407211121 -6082.02440417344 -0.000332062235 -6082.02441221482 -0.000008041379 -6082.02441497419 -0.000002759365 -6082.02441563202 -0.000000657827 -6082.02441568937 -0.000000057356 -6082.02441569362 -0.000000004246 -6082.02441569446 -0.000000000840 -6082.02441569453 -0.000000000075 -6082.02441569453 -0.000000000002 -6082.02441569458 -0.000000000047 -6082.02441569462 -0.000000000036 -6082.02441569455 0.000000000065 -6082.02441569 13 6.072306634119e+03 -2.052502420652e+04 5.318479719498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02391489625 -6082.02439367015 -0.000478773902 -6082.02440505438 -0.000011384229 -6082.02440996677 -0.000004912390 -6082.02441064597 -0.000000679198 -6082.02441073016 -0.000000084194 -6082.02441073610 -0.000000005934 -6082.02441073792 -0.000000001819 -6082.02441073814 -0.000000000222 -6082.02441073824 -0.000000000106 -6082.02441073822 0.000000000020 -6082.02441073820 0.000000000025 -6082.02441073816 0.000000000042 -6082.02441074 13 6.072303855521e+03 -2.052573107548e+04 5.318834896085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 -6082.02412336754 -6082.02440587966 -0.000282512117 -6082.02441268202 -0.000006802366 -6082.02441560322 -0.000002921201 -6082.02441601054 -0.000000407315 -6082.02441606455 -0.000000054017 -6082.02441606829 -0.000000003734 -6082.02441606939 -0.000000001104 -6082.02441606954 -0.000000000149 -6082.02441606956 -0.000000000018 -6082.02441606957 -0.000000000011 -6082.02441606948 0.000000000091 -6082.02441606955 -0.000000000065 -6082.02441607 13 6.072305556413e+03 -2.052513054775e+04 5.318533469062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8588932086 LenY= 8588444184 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 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 373.181 -64.869 384.538 -63.688 -22.769 326.087 PT924288.100S 2025-08-18T01:18:15.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 32 33 34 39 C C C C N C O C N C C C C N C C C C C C C C Br Br 0.022678 0.726564 1.097326 -0.432125 0.296413 -0.978878 -0.182964 -0.026790 0.418365 0.196259 -0.141702 -0.017213 0.438604 0.236793 0.240864 0.210279 -0.702807 0.112209 -0.608115 0.455909 0.876018 -0.569968 0.145394 0.186890 2.00000 -57.42629 -57.42543 -57.42381 -57.42124 -57.42075 -19.87133 -15.06014 -15.05817 -15.05088 -10.92626 -10.91361 -10.89346 -10.89224 -10.88566 -10.87556 -10.86480 -10.84469 -10.84469 -10.83549 -10.82966 -10.82335 -10.82090 -10.81733 -10.81588 -10.79085 -10.78628 -10.77738 -9.28837 -9.28345 -7.11645 -7.11185 -7.10707 -7.10411 -7.10142 -7.09973 -3.14831 -3.14545 -3.14351 -3.14276 -3.14015 -3.13860 -3.13449 -3.13431 -3.12938 -3.12932 -1.43436 -1.35584 -1.34542 -1.33721 -1.28662 -1.21851 -1.20267 -1.19167 -1.15705 -1.13355 -1.12288 -1.11011 -1.09398 -1.06853 -1.04580 -1.01584 -0.98390 -0.97126 -0.95682 -0.94821 -0.93431 -0.89444 -0.88496 -0.87701 -0.86715 -0.84817 -0.83652 -0.82723 -0.80969 -0.80452 -0.79885 -0.79122 -0.78258 -0.77337 -0.76525 -0.76020 -0.75584 -0.74438 -0.73636 -0.73238 -0.72263 -0.71893 -0.71336 -0.70633 -0.70456 -0.69263 -0.68561 -0.67817 -0.66314 -0.66080 -0.65123 -0.64151 -0.61185 -0.60566 -0.60057 -0.59261 -0.57843 -0.55694 -0.53333 -0.51171 -0.36846 -0.32362 -0.26816 -0.23026 -0.21911 -0.20906 -0.20147 -0.19475 -0.19362 -0.18660 -0.17940 -0.17336 -0.16449 -0.16254 -0.16028 -0.15653 -0.15348 -0.14803 -0.14009 -0.13938 -0.13667 -0.13369 -0.13041 -0.12661 -0.12563 -0.11991 -0.11366 -0.10737 -0.10606 -0.10232 -0.10072 -0.09719 -0.09700 -0.09418 -0.09334 -0.08822 -0.08328 -0.07793 -0.07748 -0.07295 -0.06828 -0.06732 -0.06420 -0.06285 -0.06073 -0.05814 -0.05752 -0.05215 -0.04874 -0.04630 -0.04356 -0.03937 -0.03723 -0.03153 -0.02923 -0.02839 -0.02551 -0.02489 -0.02264 -0.01908 -0.01606 -0.01399 -0.01172 -0.00875 -0.00757 -0.00201 -0.00169 0.00108 0.00356 0.00537 0.00711 0.01278 0.01594 0.01684 0.02013 0.02223 0.02367 0.02632 0.02918 0.03257 0.03487 0.03787 0.04246 0.04524 0.04702 0.04923 0.05220 0.05402 0.05594 0.05908 0.06002 0.06161 0.06748 0.06840 0.07309 0.07469 0.07751 0.08020 0.08059 0.08449 0.08722 0.08987 0.09253 0.09692 0.10151 0.10424 0.10735 0.10935 0.11277 0.11344 0.12066 0.12465 0.12655 0.12805 0.13022 0.13632 0.14041 0.14723 0.15408 0.15845 0.16311 0.16641 0.17252 0.17987 0.18086 0.18316 0.19040 0.20501 0.20704 0.21043 0.21875 0.22057 0.23572 0.24005 0.24361 0.25215 0.25742 0.26026 0.26802 0.26913 0.27181 0.28449 0.29566 0.30146 0.30492 0.30806 0.31716 0.32656 0.33130 0.33615 0.34397 0.34604 0.35107 0.35379 0.36067 0.36926 0.37541 0.38255 0.38956 0.39342 0.39642 0.40002 0.40402 0.40712 0.41758 0.42117 0.42823 0.43554 0.44084 0.44602 0.44951 0.45166 0.45307 0.46013 0.46465 0.46619 0.47340 0.47455 0.47817 0.48147 0.48658 0.48885 0.49441 0.50258 0.50342 0.50900 0.51549 0.52423 0.52910 0.53382 0.53987 0.54181 0.54485 0.55191 0.55660 0.56147 0.56467 0.56810 0.56873 0.57864 0.58327 0.58931 0.59134 0.60388 0.60526 0.60895 0.61319 0.61619 0.62337 0.63030 0.63488 0.64351 0.64949 0.65062 0.66185 0.66739 0.67456 0.67968 0.69101 0.69318 0.70664 0.70867 0.71899 0.72119 0.72666 0.73474 0.73817 0.74124 0.74983 0.75624 0.76973 0.77600 0.77932 0.79603 0.80280 0.80778 0.81074 0.82347 0.83897 0.84407 0.84754 0.85622 0.86607 0.87859 0.88120 0.88579 0.89028 0.90881 0.92011 0.93253 0.93589 0.93893 0.95255 0.96893 0.97266 0.98155 0.99505 0.99745 1.00976 1.02212 1.02963 1.04097 1.04549 1.05478 1.05935 1.07034 1.08116 1.09908 1.10473 1.11559 1.13209 1.13902 1.14724 1.16807 1.19618 1.21201 1.22370 1.22895 1.23848 1.25824 1.26069 1.27354 1.27633 1.28411 1.29975 1.30787 1.32342 1.33011 1.33946 1.34758 1.35322 1.36332 1.37138 1.37316 1.38255 1.38763 1.39622 1.40180 1.41364 1.41861 1.42779 1.43558 1.43865 1.44997 1.46037 1.46734 1.47795 1.48237 1.48665 1.49243 1.50218 1.51018 1.51797 1.52197 1.53979 1.54430 1.55094 1.55712 1.56991 1.57025 1.58336 1.59556 1.60591 1.60982 1.61767 1.63341 1.64189 1.65486 1.66495 1.67164 1.67783 1.68531 1.68640 1.69777 1.70435 1.71104 1.71818 1.73302 1.74625 1.75858 1.76586 1.77150 1.78406 1.78550 1.80209 1.80755 1.81808 1.81992 1.82582 1.83604 1.84130 1.85379 1.85764 1.86399 1.87504 1.89519 1.90151 1.90567 1.91755 1.92717 1.93509 1.94201 1.96543 1.97489 1.98265 1.99202 2.00013 2.00746 2.01811 2.03644 2.06462 2.07394 2.08741 2.10293 2.11245 2.11887 2.12836 2.14436 2.16680 2.17246 2.19657 2.20663 2.21918 2.22925 2.24664 2.25769 2.28024 2.28142 2.28995 2.29611 2.30405 2.32115 2.32437 2.33349 2.34347 2.35623 2.36064 2.37668 2.40088 2.42074 2.42859 2.45194 2.47004 2.47729 2.49123 2.49944 2.50370 2.51740 2.52164 2.53776 2.54820 2.55862 2.56632 2.57516 2.58358 2.59451 2.61042 2.62185 2.63026 2.63288 2.64282 2.65027 2.65845 2.66939 2.67677 2.68515 2.71436 2.71540 2.72400 2.72643 2.73363 2.74843 2.75809 2.77055 2.77475 2.78823 2.80542 2.80853 2.81451 2.82059 2.84313 2.86473 2.87330 2.90773 2.92005 2.92445 2.92599 2.95284 2.97390 2.98447 3.03939 3.06567 3.07807 3.10707 3.11559 3.13476 3.14848 3.17026 3.17531 3.20229 3.24833 3.27008 3.27905 3.33252 3.34298 3.39821 3.41498 3.43766 3.44854 3.48080 3.50961 3.53376 3.55325 3.56856 3.57043 3.57254 3.59641 3.65380 3.67238 3.74508 3.76397 3.81266 3.82964 3.84195 3.85319 3.89032 3.92474 3.95117 4.02648 4.02912 4.05747 4.08411 4.09228 4.12200 4.12773 4.15026 4.15189 4.19131 4.22636 4.28309 4.31798 4.44410 4.47232 4.49518 4.52292 4.61212 4.62772 4.73964 4.83887 4.88910 4.95115 4.97336 5.17214 5.65096 6.67668 6.73818 7.39551 7.46861 7.52299 7.55281 7.58280 7.63893 23.34288 23.47441 23.59656 23.62875 23.66212 23.69046 23.69797 23.71750 23.74264 23.78145 23.78794 23.80081 23.84074 23.89859 23.91372 23.94554 23.97790 24.00110 35.46780 35.50725 35.52270 48.18232 48.23993 49.93300 290.53561 290.61383 290.66833 290.70354 290.76080 290.817581020 .760571020 .83221 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 C C C C N H H C O C N C H H C H H C C N C H C H H H C C C C H C C Br H H H H Br -0.136148 1.272281 1.038404 -0.697784 -0.097822 0.391106 0.201716 -0.928085 -0.197498 -0.324799 -0.119316 -0.224142 0.223628 0.245941 -0.834659 0.257958 0.248470 -0.406103 0.348236 -0.147614 -0.367825 0.253871 -0.589815 0.251142 0.283816 0.378489 0.071730 -0.446604 -0.865664 0.753288 0.228945 1.190627 -0.768071 0.157631 0.255060 0.336779 0.311197 0.241421 0.210212 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 32 33 34 39 C C C C N C O C N C C C C N C C C C C C C C Br Br 0.065568 1.272281 1.038404 -0.697784 0.293284 -0.928085 -0.197498 -0.324799 0.217463 0.245427 -0.328231 -0.406103 0.348236 0.230875 0.127468 -0.054856 0.071730 -0.217659 -0.554467 0.753288 1.190627 -0.513011 0.157631 0.210212 2.00000 -1.82722577e+00 -2.44628265e-01 -9.88254674e-01 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'] -4.6443 -0.6218 -2.5119 5.3166 -74.6262 -100.8499 -118.0732 9.9113 -30.0764 -24.9969 23.2236 -3.0002 -20.2234 9.9113 -30.0764 -24.9969 70.8497 -18.5115 -61.5529 -19.7876 -91.5843 39.1196 85.8701 6.8852 -5.4004 67.4841 -4742.0764 -2197.8493 -2450.0789 228.5004 276.6087 -107.8540 223.9405 954.9356 377.4211 -1295.7271 -1077.6403 -812.7494 -65.1466 325.0521 -12.6125