Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 (5D, 7F) def2SVP 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.431,.5223,-.0105;-1.4204,.9111,.0717;-1.589,-.5753,-.1831;-.1396,-.8953,.188;.7163,1.1674,.8233;.5536,.9122,-1.0243;-1.7704,1.6299,-.6794;-1.6456,1.242,1.0937;-2.3695,-1.0878,.4012;-1.7804,-.7779,-1.2482;-.0408,-1.1823,1.2465;.3579,-1.6731,-.4116;2.3816,.0246,-.0642;2.4974,-.6099,-.9508;2.5645,-.512,.8742;2.9352,.9674,-.1357; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944679.1.pod_smp.q/Gau-16156.inp" -scrdir="/work/2944679.1.pod_smp.q/" nproc=8 mem=16GB #p irc=(calcfc,maxpoints=30,maxcycle=200,stepsize=3) uwb97xd def2svp 1/6=200,10=4,18=10,26=3,38=1,39=3,42=30,44=3,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/6=200,10=4,18=10,26=3,39=3,42=30,44=3/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/6=200,18=10,26=3,39=3,42=30,44=3/23(-8) 2/29=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 12 12 12 12 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 1 1 1 -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 /u/local/apps/gaussian/16_sse4/l101.exe) Maximum points per path 30 Step size 0.030 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 200 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. -0.91919 -0.79249 -0.74156 -0.72064 -0.63506 -0.56962 -0.54672 -0.50200 -0.48655 -0.46810 -0.45774 -0.44560 -0.41141 -0.40056 -0.36669 -0.23569 0.12655 0.15629 0.16092 0.17590 0.19686 0.21573 0.21973 0.22738 0.23370 0.24496 0.25336 0.27067 0.28756 0.31441 0.38191 0.47968 0.50786 0.51996 0.52719 0.55258 0.56350 0.58356 0.61029 0.65322 0.69088 0.71635 0.72522 0.73007 0.74862 0.75187 0.75981 0.76703 0.77477 0.78199 0.78601 0.78943 0.79687 0.80240 0.83869 0.84795 0.87609 0.98566 1.04038 1.06245 1.18609 1.22354 1.29699 1.30076 1.33177 1.39502 1.42906 1.43944 1.46777 1.58594 1.60451 1.66080 1.74599 1.77019 1.78774 1.80301 1.83446 1.84471 1.84610 1.85911 1.87490 1.89263 1.90003 1.93115 1.95498 1.96499 1.99207 2.01308 2.03326 2.10171 2.11737 2.11852 2.14513 2.19385 2.21363 2.26565 2.30493 2.33821 2.36493 2.42379 2.45786 2.47948 2.51115 2.52431 2.54124 2.60774 2.67948 2.77019 2.79148 2.84941 2.90487 2.92403 2.96276 2.98126 3.00022 3.01540 3.03116 3.10637 3.13234 3.22061 -10.31331 -10.29489 -10.28902 -10.28792 -10.28232 -0.91282 -0.77900 -0.72838 -0.70909 -0.62927 -0.56593 -0.53953 -0.49665 -0.47869 -0.46346 -0.45127 -0.43525 -0.40611 -0.39804 -0.33088 0.01897 0.12890 0.15796 0.16629 0.17800 0.21801 0.21976 0.22563 0.23082 0.23440 0.24898 0.25750 0.27348 0.28981 0.31791 0.38475 0.48147 0.51089 0.52332 0.53060 0.56455 0.58474 0.59665 0.61404 0.66038 0.69275 0.72098 0.72809 0.73615 0.75500 0.75621 0.76259 0.77078 0.77724 0.78771 0.79233 0.79649 0.80134 0.80619 0.84244 0.85745 0.88064 0.99154 1.04196 1.07251 1.18492 1.23124 1.30127 1.31118 1.34475 1.40026 1.43332 1.43975 1.46864 1.59353 1.60450 1.66626 1.74884 1.77350 1.79221 1.80693 1.83727 1.84627 1.85176 1.86447 1.87674 1.89500 1.90615 1.93644 1.95752 1.96816 1.99452 2.01525 2.03970 2.11211 2.13137 2.13547 2.15838 2.20028 2.21643 2.27343 2.30931 2.33846 2.37433 2.42614 2.46629 2.48771 2.51742 2.54083 2.55491 2.61195 2.68329 2.77249 2.79568 2.86263 2.90980 2.93156 2.96625 2.98477 3.01456 3.02714 3.03734 3.10995 3.13429 3.22414 -0.1914 0.0037 0.0377 0.1951 -36.7051 -34.3202 -32.7754 0.5011 0.0181 -0.0276 -2.1049 0.2801 1.8248 0.5011 0.0181 -0.0276 -4.9827 0.2959 0.1488 0.9890 0.3424 0.4149 -0.3746 0.1106 -0.2586 0.5881 -571.8775 -171.4896 -71.8976 7.8084 -0.2004 1.5507 0.0096 0.5496 0.0296 -115.8674 -99.3711 -38.0021 -1.2834 0.0718 -1.2439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.7302,.4237,-.0203;-1.5471,.9266,.0765;-1.5497,-.546,-.1825;-.0971,-.8741,.1866;.5905,1.1556,.7863;.487,.9112,-.9762;-1.7459,1.6614,-.7044;-1.6115,1.2753,1.11;-2.2984,-1.0923,.4152;-1.7461,-.7643,-1.2436;-.0156,-1.183,1.2421;.3384,-1.6866,-.4172;2.2933,.0571,-.0606;2.5161,-.5889,-.9255;2.5854,-.4912,.8501;2.929,.9533,-.1342; 0.000000 2.334125 0.000000 2.482787 1.495102 0.000000 1.552941 2.314494 1.534202 0.000000 1.098105 2.263974 2.900721 2.225369 0.000000 1.100275 2.290454 2.627086 2.209287 1.782440 0.000000 2.851436 1.090552 2.276722 3.152973 2.817186 2.371213 0.000000 2.736069 1.092657 2.234136 2.786738 2.228832 2.981386 1.859823 0.000000 3.414707 2.180591 1.102882 2.223824 3.679199 3.702560 3.023561 2.561306 0.000000 3.006587 2.154304 1.100985 2.185542 3.642255 2.804560 2.484926 3.117263 1.778844 0.000000 2.175141 2.855585 2.188290 1.102718 2.458492 3.091806 3.856606 2.933913 2.429645 3.057516 0.000000 2.182821 3.259978 2.218314 1.102066 3.096875 2.661468 3.954250 3.861037 2.828201 2.424550 1.769817 0.000000 1.606092 3.940009 3.891932 2.577318 2.196318 2.197878 4.393587 4.254639 4.757249 4.288460 2.926726 2.643793 0.000000 2.243770 4.450898 4.133371 2.854371 3.111575 2.523928 4.824704 4.965461 5.023022 4.277677 3.385383 2.491201 1.102256 0.000000 2.244305 4.436965 4.262442 2.789806 2.587715 3.115434 5.080449 4.560993 4.939863 4.818736 2.719811 2.843330 1.102466 1.779643 0.000000 2.264569 4.481151 4.723183 3.549601 2.521334 2.583420 4.762486 4.718885 5.640202 5.102648 3.889490 3.709507 1.101174 1.781771 1.781434 0.000000 10.3680302 2.9201608 2.4878246 Grimme-D2 -0.0085844924 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 0 forward 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.431,.5223,-.0105;-1.4204,.9111,.0717;-1.589,-.5753,-.1831;-.1396,-.8953,.188;.7163,1.1674,.8233;.5536,.9122,-1.0243;-1.7704,1.6299,-.6794;-1.6456,1.242,1.0937;-2.3695,-1.0878,.4012;-1.7804,-.7779,-1.2482;-.0408,-1.1823,1.2465;.3579,-1.6731,-.4116;2.3816,.0246,-.0642;2.4974,-.6099,-.9508;2.5645,-.512,.8742;2.9352,.9674,-.1357; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.431,.5223,-.0105;-1.4203,.9111,.0717;-1.589,-.5753,-.1831;-.1396,-.8953,.188;.7163,1.1674,.8233;.5536,.9122,-1.0243;-1.7704,1.6299,-.6794;-1.6456,1.242,1.0937;-2.3695,-1.0878,.4013;-1.7804,-.7779,-1.2482;-.0407,-1.1823,1.2465;.3579,-1.6731,-.4115;2.3816,.0246,-.0642;2.4974,-.6099,-.9508;2.5645,-.512,.8742;2.9353,.9674,-.1357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085905754 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4499,.5265,-.0103;-1.3878,.9118,.0714;-1.561,-.5748,-.1832;-.1113,-.8947,.1878;.752,1.1655,.8225;.5877,.9107,-1.0245;-1.7423,1.6301,-.6787;-1.6179,1.2423,1.0928;-2.342,-1.0869,.4007;-1.7523,-.7771,-1.2484;-.0125,-1.1814,1.2464;.387,-1.6722,-.4114;2.4138,.0245,-.0645;2.5247,-.6091,-.9518;2.5917,-.5112,.875;2.9631,.9695,-.1359; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085964231 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4405,.5297,-.01;-1.3835,.9115,.0713;-1.5611,-.5754,-.1833;-.1112,-.8952,.1878;.7593,1.1623,.8216;.5934,.908,-1.0243;-1.7422,1.6293,-.6779;-1.6183,1.2415,1.092;-2.3425,-1.087,.4004;-1.7524,-.7773,-1.2485;-.0125,-1.1816,1.2465;.388,-1.6724,-.4112;2.418,.0234,-.0646;2.5239,-.6095,-.9526;2.5907,-.5115,.8758;2.9628,.9706,-.136; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086020197 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4311,.5328,-.0096;-1.3793,.9111,.0711;-1.5612,-.5759,-.1833;-.1111,-.8957,.1878;.7663,1.159,.8205;.599,.9051,-1.0238;-1.742,1.6284,-.677;-1.6186,1.2408,1.0913;-2.3431,-1.0871,.4001;-1.7525,-.7776,-1.2486;-.0124,-1.1819,1.2465;.3889,-1.6725,-.411;2.4222,.0223,-.0648;2.523,-.6098,-.9534;2.5898,-.5118,.8767;2.9624,.9717,-.1361; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086073793 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,.5359,-.0093;-1.375,.9108,.071;-1.5614,-.5764,-.1833;-.1109,-.8962,.1878;.7731,1.1555,.8193;.6043,.9022,-1.0233;-1.7418,1.6276,-.6762;-1.6189,1.24,1.0905;-2.3436,-1.0872,.3999;-1.7526,-.7779,-1.2487;-.0124,-1.1822,1.2466;.3899,-1.6725,-.4108;2.4264,.0211,-.0649;2.5222,-.6102,-.9542;2.5888,-.512,.8775;2.9621,.9727,-.1361; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086125138 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4124,.5391,-.0089;-1.3708,.9105,.0708;-1.5615,-.5769,-.1834;-.1108,-.8966,.1878;.7795,1.152,.8178;.6094,.8992,-1.0225;-1.7415,1.6267,-.6753;-1.6191,1.2392,1.0897;-2.3441,-1.0872,.3996;-1.7527,-.7782,-1.2488;-.0123,-1.1824,1.2467;.3909,-1.6724,-.4107;2.4308,.02,-.065;2.5214,-.6105,-.955;2.5878,-.5123,.8784;2.9617,.9738,-.1362; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086174373 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.403,.5422,-.0085;-1.3666,.9102,.0707;-1.5617,-.5774,-.1834;-.1107,-.897,.1878;.7857,1.1483,.8163;.6143,.8962,-1.0216;-1.741,1.6259,-.6745;-1.6192,1.2384,1.0889;-2.3446,-1.0873,.3994;-1.7529,-.7785,-1.2489;-.0123,-1.1827,1.2467;.392,-1.6723,-.4106;2.4352,.0188,-.0652;2.5206,-.6109,-.9558;2.5869,-.5126,.8793;2.9615,.9749,-.1363; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086221658 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3936,.5453,-.0081;-1.3625,.9098,.0705;-1.5618,-.578,-.1835;-.1105,-.8974,.1879;.7914,1.1447,.8146;.6188,.8931,-1.0206;-1.7405,1.6251,-.6737;-1.6192,1.2376,1.0881;-2.3452,-1.0872,.3993;-1.753,-.7788,-1.249;-.0123,-1.183,1.2468;.393,-1.672,-.4105;2.4396,.0176,-.0653;2.5199,-.6113,-.9566;2.586,-.5129,.8801;2.9612,.976,-.1363; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086267173 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3842,.5484,-.0078;-1.3583,.9095,.0704;-1.562,-.5785,-.1835;-.1104,-.8978,.1879;.7968,1.141,.8128;.623,.89,-1.0194;-1.7398,1.6243,-.6728;-1.6191,1.2368,1.0873;-2.3457,-1.0871,.3991;-1.7531,-.7791,-1.2491;-.0122,-1.1833,1.2469;.3941,-1.6717,-.4105;2.4441,.0164,-.0654;2.5192,-.6116,-.9575;2.5851,-.5132,.8809;2.961,.9771,-.1364; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086311113 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3748,.5515,-.0074;-1.3542,.9092,.0702;-1.5622,-.579,-.1836;-.1102,-.8982,.188;.8018,1.1373,.8109;.6268,.8869,-1.0181;-1.7389,1.6235,-.672;-1.6189,1.236,1.0865;-2.3463,-1.087,.399;-1.7533,-.7794,-1.2492;-.0122,-1.1837,1.2469;.3952,-1.6712,-.4106;2.4488,.0152,-.0656;2.5185,-.612,-.9583;2.5843,-.5136,.8818;2.9608,.9781,-.1365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086353681 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3654,.5546,-.007;-1.3501,.9088,.0701;-1.5624,-.5795,-.1836;-.1101,-.8985,.188;.8064,1.1337,.809;.6303,.8837,-1.0167;-1.738,1.6228,-.6712;-1.6187,1.2351,1.0857;-2.3469,-1.0868,.3989;-1.7534,-.7797,-1.2493;-.0121,-1.184,1.247;.3964,-1.6707,-.4107;2.4534,.014,-.0657;2.5179,-.6124,-.9591;2.5834,-.5139,.8826;2.9607,.9792,-.1366; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086395089 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.356,.5577,-.0066;-1.3461,.9085,.0699;-1.5626,-.5801,-.1837;-.1099,-.8988,.1881;.8105,1.1301,.8069;.6334,.8806,-1.0152;-1.7369,1.6221,-.6704;-1.6183,1.2343,1.0849;-2.3475,-1.0865,.3988;-1.7536,-.78,-1.2494;-.0121,-1.1844,1.2471;.3976,-1.67,-.4108;2.4582,.0127,-.0659;2.5173,-.6128,-.9599;2.5827,-.5143,.8834;2.9607,.9802,-.1366; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086435553 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3466,.5608,-.0062;-1.3421,.9081,.0697;-1.5628,-.5806,-.1838;-.1098,-.8991,.1881;.8141,1.1266,.8047;.636,.8775,-1.0137;-1.7357,1.6214,-.6696;-1.6179,1.2334,1.0841;-2.3481,-1.0862,.3988;-1.7538,-.7803,-1.2495;-.0121,-1.1848,1.2471;.3989,-1.6692,-.4111;2.4631,.0115,-.066;2.5168,-.6132,-.9607;2.5819,-.5146,.8843;2.9607,.9812,-.1367; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086475287 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3373,.5639,-.0058;-1.3381,.9078,.0696;-1.5631,-.5812,-.1839;-.1097,-.8993,.1882;.8173,1.1232,.8025;.6382,.8745,-1.012;-1.7343,1.6208,-.6688;-1.6173,1.2325,1.0833;-2.3488,-1.0859,.3988;-1.754,-.7807,-1.2496;-.012,-1.1852,1.2472;.4002,-1.6683,-.4114;2.4681,.0102,-.0662;2.5163,-.6136,-.9615;2.5813,-.515,.8851;2.9609,.9822,-.1368; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086514501 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3279,.5669,-.0053;-1.3342,.9074,.0694;-1.5634,-.5817,-.184;-.1097,-.8996,.1883;.8199,1.1199,.8003;.6399,.8715,-1.0103;-1.7328,1.6202,-.668;-1.6167,1.2316,1.0825;-2.3495,-1.0855,.3988;-1.7543,-.7811,-1.2498;-.012,-1.1857,1.2472;.4015,-1.6672,-.4117;2.4732,.0088,-.0664;2.5159,-.6141,-.9624;2.5806,-.5154,.8858;2.9611,.9831,-.1369; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086553383 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3186,.57,-.0049;-1.3304,.9071,.0692;-1.5637,-.5823,-.1841;-.1096,-.8998,.1884;.8222,1.1168,.798;.6412,.8685,-1.0086;-1.7311,1.6197,-.6672;-1.616,1.2306,1.0818;-2.3503,-1.085,.3988;-1.7546,-.7815,-1.2499;-.0119,-1.1862,1.2472;.4029,-1.666,-.4122;2.4785,.0075,-.0665;2.5155,-.6145,-.9632;2.58,-.5158,.8866;2.9613,.9841,-.1369; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086592090 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3094,.573,-.0045;-1.3267,.9067,.0691;-1.564,-.5829,-.1842;-.1096,-.8999,.1885;.8239,1.1139,.7957;.642,.8657,-1.0068;-1.7294,1.6193,-.6664;-1.6152,1.2297,1.0811;-2.3511,-1.0845,.3989;-1.7549,-.7819,-1.25;-.0118,-1.1867,1.2472;.4043,-1.6646,-.4126;2.4839,.0061,-.0667;2.5152,-.6149,-.964;2.5795,-.5162,.8874;2.9617,.985,-.137; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086630722 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3001,.5759,-.004;-1.3231,.9063,.0689;-1.5644,-.5835,-.1843;-.1096,-.9001,.1887;.8251,1.1112,.7934;.6423,.8629,-1.0051;-1.7275,1.619,-.6657;-1.6144,1.2288,1.0803;-2.352,-1.0839,.3989;-1.7552,-.7823,-1.2502;-.0118,-1.1872,1.2473;.4058,-1.6631,-.4132;2.4896,.0047,-.0669;2.515,-.6153,-.9648;2.579,-.5166,.8881;2.9622,.9859,-.1371; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086669282 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.291,.5789,-.0036;-1.3196,.906,.0688;-1.5648,-.5841,-.1844;-.1096,-.9002,.1888;.8258,1.1088,.791;.642,.8602,-1.0033;-1.7256,1.6187,-.6649;-1.6135,1.2278,1.0797;-2.3529,-1.0834,.399;-1.7556,-.7828,-1.2503;-.0117,-1.1878,1.2473;.4074,-1.6614,-.4139;2.4954,.0032,-.0671;2.5148,-.6158,-.9657;2.5785,-.517,.8889;2.9628,.9867,-.1372; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086707650 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2819,.5818,-.0031;-1.3163,.9056,.0686;-1.5653,-.5847,-.1846;-.1096,-.9002,.189;.8259,1.1067,.7887;.6413,.8576,-1.0016;-1.7235,1.6185,-.6642;-1.6127,1.2268,1.079;-2.3539,-1.0827,.3992;-1.756,-.7834,-1.2504;-.0116,-1.1885,1.2472;.409,-1.6595,-.4146;2.5015,.0017,-.0673;2.5148,-.6162,-.9665;2.5782,-.5175,.8896;2.9636,.9876,-.1372; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086745586 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.273,.5846,-.0027;-1.3133,.9053,.0684;-1.5659,-.5853,-.1847;-.1097,-.9002,.1892;.8256,1.1049,.7864;.64,.8552,-1;-1.7215,1.6185,-.6635;-1.6118,1.2258,1.0784;-2.3549,-1.0821,.3993;-1.7565,-.7839,-1.2506;-.0116,-1.1891,1.2472;.4106,-1.6574,-.4154;2.5079,.0001,-.0675;2.5148,-.6167,-.9674;2.5779,-.5179,.8904;2.9645,.9884,-.1373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086782756 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2642,.5874,-.0022;-1.3106,.905,.0683;-1.5665,-.586,-.1849;-.1099,-.9001,.1894;.8248,1.1035,.7841;.6382,.853,-.9984;-1.7194,1.6186,-.6628;-1.6111,1.2248,1.0779;-2.3561,-1.0814,.3994;-1.7571,-.7845,-1.2508;-.0115,-1.1898,1.2472;.4123,-1.6551,-.4163;2.5146,-.0016,-.0677;2.515,-.6171,-.9682;2.5778,-.5184,.8911;2.9655,.9891,-.1373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086818724 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2556,.5902,-.0017;-1.3082,.9047,.0682;-1.5672,-.5866,-.1851;-.1101,-.9,.1896;.8235,1.1025,.7819;.6358,.8509,-.997;-1.7175,1.6188,-.6621;-1.6104,1.2238,1.0774;-2.3573,-1.0807,.3996;-1.7577,-.7852,-1.2509;-.0114,-1.1906,1.2471;.414,-1.6525,-.4173;2.5216,-.0033,-.0679;2.5153,-.6176,-.9691;2.5778,-.5189,.8918;2.9668,.9899,-.1374; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086852891 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2473,.5928,-.0012;-1.3062,.9045,.068;-1.5679,-.5873,-.1853;-.1104,-.8998,.1898;.8218,1.102,.7797;.6329,.849,-.9957;-1.7156,1.6191,-.6614;-1.61,1.2228,1.077;-2.3585,-1.0801,.3998;-1.7584,-.786,-1.2511;-.0114,-1.1914,1.247;.4158,-1.6498,-.4183;2.529,-.0051,-.0682;2.5158,-.6181,-.97;2.5779,-.5195,.8924;2.9683,.9906,-.1375; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086884402 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2393,.5954,-.0007;-1.3047,.9042,.0679;-1.5688,-.588,-.1855;-.1107,-.8995,.1901;.8197,1.1019,.7776;.6295,.8474,-.9945;-1.714,1.6196,-.6608;-1.6098,1.2217,1.0767;-2.3599,-1.0795,.3999;-1.7592,-.7868,-1.2513;-.0113,-1.1922,1.2469;.4175,-1.6468,-.4194;2.5369,-.007,-.0684;2.5165,-.6186,-.9709;2.5782,-.52,.8931;2.9701,.9912,-.1375; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086912070 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2316,.5979,-.0002;-1.3038,.9041,.0678;-1.5698,-.5887,-.1857;-.1111,-.8991,.1904;.8174,1.1023,.7756;.6257,.8459,-.9935;-1.7128,1.6202,-.6602;-1.61,1.2207,1.0765;-2.3613,-1.079,.4001;-1.7601,-.7877,-1.2515;-.0113,-1.1931,1.2468;.4192,-1.6437,-.4206;2.5452,-.0089,-.0687;2.5174,-.619,-.9719;2.5787,-.5206,.8937;2.9721,.9918,-.1375; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086934748 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2245,.6002,.0003;-1.3035,.9039,.0678;-1.571,-.5894,-.1859;-.1116,-.8986,.1906;.8148,1.1032,.7736;.6217,.8447,-.9927;-1.7119,1.621,-.6596;-1.6106,1.2197,1.0764;-2.3628,-1.0786,.4002;-1.7611,-.7886,-1.2517;-.0113,-1.1939,1.2467;.4208,-1.6404,-.4218;2.5539,-.011,-.069;2.5186,-.6195,-.9728;2.5794,-.5212,.8942;2.9746,.9923,-.1376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086951722 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2179,.6024,.0008;-1.3038,.9038,.0677;-1.5722,-.59,-.1862;-.1122,-.898,.1909;.8122,1.1045,.7718;.6174,.8438,-.9921;-1.7117,1.6217,-.659;-1.6117,1.2187,1.0763;-2.3642,-1.0784,.4003;-1.7622,-.7897,-1.2519;-.0114,-1.1947,1.2465;.4223,-1.6369,-.423;2.563,-.0131,-.0693;2.5202,-.62,-.9737;2.5804,-.5219,.8948;2.9773,.9927,-.1376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086962448 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2118,.6044,.0013;-1.3048,.9037,.0677;-1.5735,-.5907,-.1865;-.1129,-.8972,.1913;.8094,1.1061,.7701;.6131,.8431,-.9917;-1.7121,1.6225,-.6584;-1.6133,1.2177,1.0764;-2.3657,-1.0784,.4003;-1.7634,-.7907,-1.2521;-.0115,-1.1954,1.2464;.4236,-1.6335,-.4242;2.5724,-.0153,-.0696;2.5221,-.6205,-.9747;2.5817,-.5225,.8952;2.9802,.993,-.1376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086966444 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2064,.6064,.0018;-1.3064,.9037,.0677;-1.575,-.5914,-.1867;-.1136,-.8964,.1916;.8068,1.108,.7685;.6089,.8426,-.9914;-1.7131,1.6232,-.6578;-1.6155,1.2167,1.0765;-2.3672,-1.0786,.4004;-1.7646,-.7918,-1.2523;-.0117,-1.1961,1.2462;.4247,-1.63,-.4254;2.582,-.0175,-.0699;2.5242,-.6209,-.9756;2.5832,-.5232,.8956;2.9835,.9933,-.1376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0086963107 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2014,.6082,.0022;-1.3085,.9037,.0678;-1.5765,-.592,-.1869;-.1145,-.8955,.1918;.8043,1.11,.7671;.6048,.8423,-.9912;-1.7147,1.6239,-.6573;-1.6181,1.2158,1.0766;-2.3687,-1.0791,.4003;-1.7659,-.7929,-1.2525;-.0121,-1.1966,1.246;.4257,-1.6266,-.4264;2.5918,-.0198,-.0703;2.5266,-.6214,-.9765;2.585,-.5239,.8959;2.9871,.9934,-.1376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085781692 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4686,.5202,-.011;-1.3965,.9124,.0717;-1.5607,-.5737,-.1832;-.1115,-.8937,.1878;.7369,1.1715,.8238;.5759,.9158,-1.0244;-1.7422,1.6319,-.6804;-1.617,1.2438,1.0942;-2.3408,-1.0865,.4015;-1.7521,-.7766,-1.2483;-.0126,-1.181,1.2462;.3851,-1.6718,-.412;2.4056,.0267,-.0643;2.5263,-.6085,-.9501;2.5936,-.5106,.8732;2.9638,.9674,-.1358; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085716369 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4779,.5171,-.0114;-1.4009,.9128,.0718;-1.5606,-.5731,-.1832;-.1116,-.8931,.1878;.7292,1.1742,.8243;.5699,.9182,-1.0242;-1.742,1.6328,-.6812;-1.6164,1.2446,1.095;-2.3402,-1.0863,.4019;-1.752,-.7763,-1.2482;-.0127,-1.1808,1.2461;.3841,-1.6716,-.4123;2.4016,.0278,-.0642;2.5271,-.6081,-.9493;2.5945,-.5104,.8723;2.964,.9663,-.1357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085648768 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4872,.5139,-.0117;-1.4054,.9131,.072;-1.5605,-.5725,-.1832;-.1116,-.8926,.1878;.7213,1.1767,.8245;.5638,.9204,-1.0237;-1.7419,1.6337,-.682;-1.6159,1.2453,1.0957;-2.3395,-1.0861,.4023;-1.7519,-.776,-1.2481;-.0128,-1.1807,1.246;.3831,-1.6714,-.4127;2.3976,.0289,-.064;2.5279,-.6077,-.9485;2.5953,-.5101,.8714;2.9643,.9653,-.1357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085579247 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.4965,.5108,-.012;-1.4099,.9134,.0721;-1.5603,-.5719,-.1832;-.1116,-.892,.1878;.7135,1.179,.8245;.5578,.9225,-1.023;-1.7417,1.6346,-.6828;-1.6153,1.2461,1.0964;-2.3388,-1.0859,.4027;-1.7518,-.7757,-1.248;-.0129,-1.1805,1.2459;.382,-1.6711,-.413;2.3936,.0299,-.0639;2.5285,-.6073,-.9477;2.5961,-.5098,.8705;2.9644,.9642,-.1356; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085508059 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5059,.5076,-.0124;-1.4144,.9138,.0723;-1.5602,-.5713,-.1832;-.1116,-.8913,.1878;.7056,1.181,.8244;.5519,.9244,-1.0222;-1.7416,1.6355,-.6837;-1.6147,1.2468,1.0971;-2.338,-1.0857,.4032;-1.7517,-.7755,-1.2479;-.0129,-1.1804,1.2459;.381,-1.6709,-.4134;2.3897,.031,-.0638;2.5292,-.6069,-.9468;2.5969,-.5094,.8696;2.9645,.9632,-.1355; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085435488 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5152,.5044,-.0127;-1.419,.9141,.0724;-1.56,-.5706,-.1832;-.1115,-.8907,.1879;.6979,1.1828,.8241;.546,.9261,-1.0212;-1.7414,1.6364,-.6845;-1.6142,1.2476,1.0978;-2.3373,-1.0855,.4036;-1.7516,-.7752,-1.2478;-.013,-1.1803,1.2458;.3799,-1.6707,-.4137;2.3857,.0321,-.0637;2.5297,-.6065,-.946;2.5975,-.5091,.8687;2.9645,.9623,-.1355; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085361841 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5245,.5012,-.013;-1.4236,.9145,.0725;-1.5598,-.5699,-.1831;-.1114,-.8901,.1879;.6902,1.1844,.8236;.5403,.9277,-1.0201;-1.7413,1.6373,-.6853;-1.6137,1.2484,1.0984;-2.3364,-1.0854,.4041;-1.7515,-.7749,-1.2477;-.0131,-1.1803,1.2457;.3788,-1.6706,-.4141;2.3818,.0331,-.0636;2.5302,-.606,-.9451;2.5981,-.5087,.8678;2.9644,.9613,-.1354; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085287428 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5338,.498,-.0133;-1.4283,.9148,.0727;-1.5597,-.5692,-.1831;-.1113,-.8894,.1879;.6826,1.1857,.8229;.5347,.9291,-1.0188;-1.7412,1.6383,-.6862;-1.6131,1.2492,1.0991;-2.3355,-1.0852,.4046;-1.7514,-.7747,-1.2476;-.0132,-1.1802,1.2456;.3777,-1.6705,-.4144;2.3779,.0342,-.0635;2.5306,-.6055,-.9443;2.5986,-.5082,.8669;2.9642,.9604,-.1353; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085212562 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5431,.4948,-.0136;-1.433,.9152,.0728;-1.5595,-.5685,-.1831;-.1112,-.8888,.1879;.6752,1.1868,.8221;.5293,.9303,-1.0174;-1.7412,1.6392,-.687;-1.6127,1.2501,1.0998;-2.3346,-1.0851,.4051;-1.7513,-.7744,-1.2474;-.0133,-1.1802,1.2455;.3765,-1.6704,-.4147;2.374,.0352,-.0634;2.5309,-.605,-.9434;2.599,-.5078,.866;2.9639,.9595,-.1352; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085137583 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5524,.4916,-.014;-1.4378,.9156,.073;-1.5593,-.5677,-.1831;-.111,-.8881,.1879;.668,1.1876,.8212;.5241,.9313,-1.0158;-1.7411,1.6402,-.6878;-1.6122,1.2509,1.1004;-2.3336,-1.0851,.4055;-1.7511,-.7741,-1.2473;-.0135,-1.1802,1.2454;.3753,-1.6704,-.415;2.3701,.0363,-.0632;2.5311,-.6044,-.9425;2.5992,-.5073,.865;2.9634,.9587,-.1352; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0085062871 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5616,.4884,-.0143;-1.4426,.916,.0731;-1.559,-.567,-.1831;-.1107,-.8874,.1879;.6609,1.1881,.8201;.5192,.9321,-1.0142;-1.7411,1.6411,-.6886;-1.6118,1.2518,1.1011;-2.3326,-1.0851,.406;-1.751,-.7738,-1.2472;-.0136,-1.1802,1.2453;.374,-1.6705,-.4153;2.3662,.0373,-.0631;2.5312,-.6039,-.9416;2.5994,-.5068,.8641;2.9629,.9578,-.1351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084988827 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5709,.4852,-.0146;-1.4475,.9164,.0733;-1.5588,-.5662,-.1831;-.1105,-.8867,.1879;.6541,1.1884,.8189;.5144,.9327,-1.0124;-1.7411,1.6421,-.6895;-1.6114,1.2527,1.1017;-2.3315,-1.0851,.4065;-1.7509,-.7735,-1.2471;-.0137,-1.1802,1.2451;.3727,-1.6706,-.4156;2.3623,.0384,-.063;2.5312,-.6032,-.9407;2.5995,-.5062,.8632;2.9622,.9571,-.135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084915833 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5801,.4819,-.0149;-1.4524,.9168,.0734;-1.5585,-.5653,-.1831;-.1102,-.886,.1878;.6476,1.1884,.8175;.51,.9331,-1.0105;-1.7412,1.6431,-.6903;-1.611,1.2536,1.1023;-2.3303,-1.0851,.407;-1.7508,-.7732,-1.2469;-.0138,-1.1802,1.245;.3713,-1.6708,-.4159;2.3583,.0395,-.0629;2.5311,-.6026,-.9399;2.5994,-.5057,.8623;2.9614,.9563,-.135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084844226 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5894,.4786,-.0152;-1.4573,.9173,.0736;-1.5583,-.5645,-.1831;-.1098,-.8853,.1878;.6414,1.1882,.8161;.5058,.9333,-1.0086;-1.7412,1.6441,-.6911;-1.6107,1.2546,1.1029;-2.3291,-1.0852,.4075;-1.7506,-.7729,-1.2468;-.014,-1.1803,1.2449;.3699,-1.6711,-.4161;2.3544,.0406,-.0628;2.5309,-.6019,-.939;2.5993,-.505,.8614;2.9605,.9556,-.1349; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084774313 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5986,.4754,-.0155;-1.4623,.9177,.0737;-1.558,-.5636,-.1831;-.1094,-.8846,.1878;.6354,1.1877,.8145;.502,.9333,-1.0065;-1.7414,1.6451,-.6919;-1.6104,1.2555,1.1035;-2.3278,-1.0853,.408;-1.7505,-.7726,-1.2467;-.0141,-1.1804,1.2448;.3684,-1.6714,-.4164;2.3505,.0416,-.0627;2.5306,-.6012,-.9381;2.599,-.5044,.8606;2.9595,.955,-.1348; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084706391 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6078,.4721,-.0158;-1.4674,.9182,.0739;-1.5576,-.5627,-.1831;-.109,-.8839,.1878;.6298,1.187,.8129;.4984,.9331,-1.0044;-1.7415,1.6461,-.6927;-1.6102,1.2565,1.1041;-2.3265,-1.0855,.4085;-1.7503,-.7723,-1.2465;-.0142,-1.1805,1.2446;.3669,-1.6718,-.4166;2.3465,.0427,-.0625;2.5302,-.6005,-.9372;2.5987,-.5037,.8597;2.9584,.9544,-.1347; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084640762 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6169,.4688,-.0161;-1.4725,.9186,.074;-1.5573,-.5617,-.1831;-.1085,-.8832,.1878;.6245,1.186,.8112;.4952,.9327,-1.0023;-1.7417,1.6471,-.6936;-1.61,1.2576,1.1047;-2.325,-1.0857,.409;-1.7502,-.7719,-1.2463;-.0144,-1.1806,1.2445;.3653,-1.6723,-.4167;2.3426,.0438,-.0624;2.5297,-.5998,-.9363;2.5982,-.503,.8588;2.9571,.9539,-.1347; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084577732 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.626,.4654,-.0164;-1.4776,.9191,.0742;-1.5569,-.5608,-.183;-.108,-.8825,.1877;.6196,1.1848,.8094;.4923,.9321,-1.0001;-1.7419,1.6482,-.6944;-1.6098,1.2587,1.1052;-2.3236,-1.0859,.4095;-1.75,-.7715,-1.2462;-.0145,-1.1808,1.2443;.3636,-1.6729,-.4169;2.3386,.0449,-.0623;2.529,-.599,-.9354;2.5976,-.5022,.858;2.9557,.9534,-.1346; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084517599 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6351,.4621,-.0168;-1.4829,.9196,.0743;-1.5565,-.5598,-.183;-.1074,-.8818,.1877;.615,1.1834,.8076;.4898,.9313,-.9979;-1.7421,1.6492,-.6952;-1.6097,1.2598,1.1057;-2.322,-1.0862,.41;-1.7498,-.7711,-1.246;-.0147,-1.1809,1.2442;.3619,-1.6736,-.417;2.3346,.046,-.0622;2.5283,-.5982,-.9345;2.5969,-.5015,.8572;2.9541,.953,-.1345; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084460638 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6442,.4587,-.0171;-1.4882,.9201,.0745;-1.5561,-.5587,-.183;-.1068,-.8811,.1876;.6108,1.1818,.8057;.4876,.9304,-.9957;-1.7423,1.6503,-.696;-1.6096,1.2609,1.1062;-2.3203,-1.0865,.4105;-1.7496,-.7707,-1.2458;-.0148,-1.1811,1.244;.3601,-1.6743,-.4172;2.3307,.0471,-.062;2.5275,-.5974,-.9337;2.5962,-.5007,.8564;2.9525,.9526,-.1345; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084407104 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6531,.4554,-.0174;-1.4935,.9206,.0747;-1.5556,-.5576,-.183;-.1061,-.8804,.1876;.6069,1.1799,.8037;.4858,.9292,-.9936;-1.7426,1.6513,-.6968;-1.6096,1.2621,1.1067;-2.3186,-1.0869,.411;-1.7494,-.7702,-1.2456;-.015,-1.1813,1.2438;.3582,-1.6752,-.4172;2.3267,.0482,-.0619;2.5266,-.5965,-.9328;2.5953,-.4998,.8556;2.9507,.9523,-.1344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084357224 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6621,.452,-.0177;-1.499,.9212,.0748;-1.5552,-.5565,-.1829;-.1054,-.8797,.1875;.6035,1.1779,.8018;.4844,.9279,-.9914;-1.7429,1.6524,-.6976;-1.6095,1.2633,1.1071;-2.3168,-1.0873,.4115;-1.7491,-.7698,-1.2454;-.0151,-1.1815,1.2437;.3563,-1.6761,-.4173;2.3228,.0493,-.0618;2.5256,-.5957,-.9319;2.5944,-.499,.8549;2.9488,.9521,-.1344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084311207 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6709,.4485,-.018;-1.5045,.9218,.075;-1.5546,-.5554,-.1829;-.1046,-.879,.1874;.6004,1.1757,.7998;.4833,.9264,-.9892;-1.7432,1.6535,-.6984;-1.6096,1.2646,1.1076;-2.3149,-1.0878,.412;-1.7489,-.7692,-1.2452;-.0152,-1.1817,1.2435;.3543,-1.6771,-.4174;2.3189,.0503,-.0616;2.5245,-.5948,-.9311;2.5934,-.4981,.8541;2.9467,.9519,-.1343; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084269256 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6797,.4451,-.0183;-1.5102,.9224,.0752;-1.5541,-.5542,-.1829;-.1037,-.8783,.1873;.5978,1.1733,.7978;.4827,.9247,-.9871;-1.7435,1.6546,-.6992;-1.6097,1.266,1.108;-2.3129,-1.0883,.4125;-1.7486,-.7687,-1.245;-.0153,-1.1819,1.2433;.3522,-1.6782,-.4174;2.315,.0514,-.0615;2.5234,-.5939,-.9302;2.5924,-.4972,.8534;2.9445,.9519,-.1343; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084231555 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.6884,.4416,-.0186;-1.5159,.923,.0754;-1.5535,-.553,-.1828;-.1028,-.8775,.1873;.5955,1.1707,.7959;.4824,.9228,-.9851;-1.7439,1.6557,-.7001;-1.6098,1.2673,1.1084;-2.3108,-1.0888,.4129;-1.7483,-.7681,-1.2448;-.0154,-1.1821,1.2431;.3501,-1.6794,-.4174;2.3111,.0524,-.0614;2.5222,-.5931,-.9294;2.5912,-.4962,.8528;2.9422,.9519,-.1342; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084198258 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.697,.4381,-.019;-1.5218,.9236,.0756;-1.5528,-.5517,-.1828;-.1018,-.8768,.1872;.5937,1.168,.7939;.4825,.9208,-.9831;-1.7442,1.6568,-.7009;-1.61,1.2688,1.1087;-2.3085,-1.0894,.4134;-1.7479,-.7674,-1.2446;-.0155,-1.1823,1.2429;.3479,-1.6807,-.4174;2.3074,.0534,-.0612;2.521,-.5922,-.9286;2.5901,-.4953,.8521;2.9398,.952,-.1342; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084169476 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.7055,.4345,-.0193;-1.5279,.9243,.0758;-1.5521,-.5503,-.1827;-.1008,-.8761,.187;.5923,1.1651,.792;.4831,.9186,-.9812;-1.7446,1.658,-.7018;-1.6103,1.2703,1.1091;-2.3062,-1.0901,.4139;-1.7475,-.7667,-1.2443;-.0156,-1.1825,1.2427;.3456,-1.682,-.4174;2.3037,.0544,-.0611;2.5198,-.5913,-.9278;2.5889,-.4943,.8516;2.9373,.9521,-.1342; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084145253 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.7139,.431,-.0196;-1.5341,.925,.076;-1.5514,-.5489,-.1826;-.0996,-.8755,.1869;.5913,1.162,.79;.484,.9163,-.9795;-1.745,1.6591,-.7026;-1.6106,1.2719,1.1094;-2.3037,-1.0908,.4144;-1.7471,-.766,-1.2441;-.0156,-1.1826,1.2425;.3433,-1.6835,-.4174;2.3001,.0554,-.0609;2.5185,-.5905,-.927;2.5877,-.4933,.851;2.9346,.9524,-.1342; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084125554 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.7221,.4274,-.0199;-1.5405,.9258,.0762;-1.5505,-.5475,-.1826;-.0984,-.8748,.1868;.5907,1.1589,.7882;.4853,.9138,-.9778;-1.7454,1.6603,-.7035;-1.611,1.2736,1.1097;-2.3011,-1.0915,.4148;-1.7466,-.7652,-1.2438;-.0156,-1.1828,1.2423;.3408,-1.685,-.4173;2.2966,.0563,-.0608;2.5173,-.5897,-.9262;2.5866,-.4923,.8505;2.9319,.9528,-.1342; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0084110311 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. 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.7302,.4237,-.0203;-1.5471,.9266,.0765;-1.5497,-.546,-.1825;-.0971,-.8741,.1866;.5905,1.1556,.7863;.487,.9112,-.9762;-1.7459,1.6614,-.7044;-1.6115,1.2753,1.11;-2.2984,-1.0923,.4152;-1.7461,-.7643,-1.2436;-.0156,-1.183,1.2421;.3384,-1.6866,-.4172;2.2933,.0571,-.0606;2.5161,-.5889,-.9255;2.5854,-.4912,.8501;2.929,.9533,-.1342; 1 open 1 0 1 -196.752775694438 -196.769413695469 -0.016638001031 -196.786104345253 -0.016690649784 -196.788137260432 -0.002032915179 -196.788355644353 -0.000218383921 -196.788464600427 -0.000108956075 -196.788475891922 -0.000011291494 -196.788477424979 -0.000001533057 -196.788436104821 0.000041320157 -196.788436347159 -0.000000242338 -196.788436432325 -0.000000085166 -196.788436471437 -0.000000039112 -196.788436490900 -0.000000019463 -196.788436492511 -0.000000001611 -196.788436492572 -0.000000000061 -196.788436492588 -0.000000000016 -196.788436492588 0.000000000000 -196.788436493 17 0.7811 1.942449922151e+02 -8.181465645636e+02 2.448862689022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7811 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 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. 4734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=131674224. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 8.40D-15 1.96D-09 XBig12= 2.54D-01 2.96D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.40D-15 1.96D-09 XBig12= 1.42D-02 3.73D-02. 45 vectors produced by pass 2 Test12= 8.40D-15 1.96D-09 XBig12= 5.51D-04 5.01D-03. 45 vectors produced by pass 3 Test12= 8.40D-15 1.96D-09 XBig12= 1.57D-05 8.93D-04. 45 vectors produced by pass 4 Test12= 8.40D-15 1.96D-09 XBig12= 1.98D-07 8.52D-05. 45 vectors produced by pass 5 Test12= 8.40D-15 1.96D-09 XBig12= 1.60D-09 5.33D-06. 45 vectors produced by pass 6 Test12= 8.40D-15 1.96D-09 XBig12= 1.18D-11 4.62D-07. 15 vectors produced by pass 7 Test12= 8.40D-15 1.96D-09 XBig12= 6.63D-14 3.63D-08. 1 vectors produced by pass 8 Test12= 8.40D-15 1.96D-09 XBig12= 4.27D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 331 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 86.891 -7.419 57.324 -1.201 0.272 55.854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H H H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.03850 0.28676 -0.03060 0.09402 0.02411 0.01809 -0.00524 -0.00592 0.00257 0.00055 -0.00093 -0.00077 0.34669 -0.00570 -0.00596 -0.00751 43.27946 322.36836 -34.40243 105.69192 107.76969 80.87064 -23.42556 -26.47591 11.48181 2.45791 -4.14531 -3.45461 389.75127 -25.46540 -26.64777 -33.57581 15.44319 115.02905 -12.27564 37.71351 38.45490 28.85666 -8.35882 -9.44726 4.09699 0.87704 -1.47915 -1.23269 139.07295 -9.08669 -9.50859 -11.98068 14.43647 107.53051 -11.47542 35.25503 35.94810 26.97554 -7.81393 -8.83141 3.82992 0.81987 -1.38273 -1.15233 130.00703 -8.49434 -8.88874 -11.19968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.140903 0.569413 -0.001483 -0.009006 0.008867 0.010687 0.003329 -0.000717 -0.000695 -0.001397 -0.000533 0.001227 0.583641 -0.006169 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0.0413 0.2947 0.9547 0.9978 0.0379 -0.0548 -0.2883 -0.2849 0.5732 -38.687 -38.236 76.923 -13.805 -13.644 27.448 -12.905 -12.754 25.659 2 C 13 0.7027 -0.4344 0.5634 -0.48 0.2951 0.8262 0.5252 0.851 0.0011 -0.0075 -0.0034 0.0109 -1.007 -0.453 1.46 -0.359 -0.162 0.521 -0.336 -0.151 0.487 3 C 13 -0.0081 0.3381 0.9411 0.9897 0.1373 -0.0409 -0.143 0.931 -0.3358 -0.0292 -0.01 0.0392 -3.914 -1.343 5.257 -1.397 -0.479 1.876 -1.306 -0.448 1.754 4 C 13 0.3567 0.8204 0.4468 0.0245 -0.4864 0.8734 0.9339 -0.3006 -0.1936 -0.0084 -0.003 0.0114 -4.477 -1.602 6.078 -1.597 -0.571 2.169 -1.493 -0.534 2.028 5 H 1 -0.2261 -0.5636 0.7945 0.1075 0.7962 0.5954 0.9682 -0.22 0.1195 -0.0092 -0.0027 0.0119 -4.929 -1.441 6.37 -1.759 -0.514 2.273 -1.644 -0.481 2.125 6 H 1 0.0184 0.7324 0.6807 0.901 0.283 -0.3288 0.4334 -0.6193 0.6547 -0.0367 -0.0057 0.0425 -19.606 -3.046 22.652 -6.996 -1.087 8.083 -6.54 -1.016 7.556 7 H 1 -0.0399 0.9526 -0.3016 0.9383 0.1396 0.3165 -0.3436 0.2704 0.8993 -0.0366 -0.0065 0.0431 -19.516 -3.484 23.0 -6.964 -1.243 8.207 -6.51 -1.162 7.672 8 H 1 0.1882 0.0134 0.982 0.8837 -0.4387 -0.1633 0.4286 0.8985 -0.0944 -0.0051 -0.0024 0.0075 -2.707 -1.293 4.0 -0.966 -0.461 1.427 -0.903 -0.431 1.334 9 H 1 -0.043 -0.5383 0.8417 0.9493 -0.2846 -0.1335 0.3114 0.7933 0.5232 -0.0061 -0.0025 0.0085 -3.249 -1.311 4.56 -1.159 -0.468 1.627 -1.084 -0.437 1.521 10 H 1 0.2028 0.6841 0.7006 0.973 -0.2211 -0.0657 -0.11 -0.695 0.7105 -0.0059 -4.0E-4 0.0063 -3.17 -0.206 3.376 -1.131 -0.074 1.205 -1.058 -0.069 1.126 11 H 1 0.047 -0.2698 0.9618 0.947 -0.2944 -0.1289 0.3179 0.9168 0.2416 -0.0074 6.0E-4 0.0068 -3.965 0.33 3.634 -1.415 0.118 1.297 -1.322 0.11 1.212 12 H 1 0.0593 0.1352 0.989 0.2702 0.9516 -0.1463 0.961 -0.2759 -0.0199 -0.3312 -0.328 0.6592 -44.443 -44.015 88.458 -15.858 -15.706 31.564 -14.825 -14.682 29.506 13 C 13 0.2045 0.8114 -0.5475 0.9572 -0.0486 0.2855 -0.205 0.5824 0.7866 -0.0429 -0.0071 0.0499 -22.863 -3.772 26.635 -8.158 -1.346 9.504 -7.626 -1.258 8.884 14 H 1 0.239 0.8649 0.4414 0.9337 -0.0799 -0.349 0.2666 -0.4955 0.8267 -0.0428 -0.0071 0.0498 -22.82 -3.764 26.585 -8.143 -1.343 9.486 -7.612 -1.256 8.868 15 H 1 -7.52912489e-02 1.45985352e-03 1.48449358e-02 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 6 6 6 6 1 1 1 1 1 1 1 1 6 1 1 1 0.000007282 -0.000003559 -0.000002021 0.000003389 0.000003985 0.000004934 0.000000457 0.000000327 -0.000004024 -0.000002005 0.000002311 0.000003490 -0.000001287 -0.000003213 -0.000001309 -0.000000912 0.000001413 0.000003389 0.000004203 0.000003115 0.000002276 0.000004035 0.000001119 0.000002536 -0.000000791 0.000003307 0.000002007 -0.000002387 0.000003676 -0.000000298 -0.000000990 -0.000002688 -0.000000885 -0.000002794 0.000000737 -0.000003409 -0.000008644 -0.000000355 -0.000000847 -0.000001071 -0.000002241 -0.000001735 0.000000227 -0.000004169 -0.000003209 0.000001287 -0.000003765 -0.000000895 0.000008644 0.000003017 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -196.788382021064 -196.788562799966 -0.000180778902 -196.788620760243 -0.000057960278 -196.788639894751 -0.000019134508 -196.788656745616 -0.000016850864 -196.788657708731 -0.000000963115 -196.788617955038 0.000039753692 -196.788618037216 -0.000000082178 -196.788618041792 -0.000000004576 -196.788618042959 -0.000000001167 -196.788618043314 -0.000000000355 -196.788618043386 -0.000000000072 -196.788618043409 -0.000000000023 -196.788618043418 -0.000000000009 -196.788618043420 -0.000000000002 -196.788618043422 -0.000000000002 -196.788618043 16 0.7796 1.942493999470e+02 -8.181876386696e+02 2.449060837389e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7796 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.788919022245 -196.789095818136 -0.000176795890 -196.789150876409 -0.000055058273 -196.789168773107 -0.000017896699 -196.789184161630 -0.000015388523 -196.789185081158 -0.000000919527 -196.789147614533 0.000037466624 -196.789147694905 -0.000000080372 -196.789147699936 -0.000000005031 -196.789147700919 -0.000000000984 -196.789147701326 -0.000000000406 -196.789147701400 -0.000000000074 -196.789147701408 -0.000000000009 -196.789147701415 -0.000000000006 -196.789147701415 0.000000000000 -196.789147701 15 0.7776 1.942546236300e+02 -8.182357218802e+02 2.449289321979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.789777992633 -196.789949304440 -0.000171311807 -196.790000366650 -0.000051062210 -196.790016558822 -0.000016192172 -196.790030052801 -0.000013493979 -196.790030911860 -0.000000859059 -196.789996631639 0.000034280221 -196.789996727055 -0.000000095416 -196.789996733847 -0.000000006792 -196.789996735020 -0.000000001173 -196.789996735512 -0.000000000492 -196.789996735619 -0.000000000107 -196.789996735634 -0.000000000016 -196.789996735639 -0.000000000005 -196.789996735639 0.000000000000 -196.789996736 15 0.7752 1.942607867770e+02 -8.182914122335e+02 2.449549561248e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7752 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.790923201103 -196.791087635254 -0.000164434151 -196.791133992679 -0.000046357425 -196.791148200932 -0.000014208253 -196.791159632821 -0.000011431889 -196.791160420302 -0.000000787481 -196.791130129623 0.000030290679 -196.791130243830 -0.000000114207 -196.791130251729 -0.000000007900 -196.791130253062 -0.000000001332 -196.791130253695 -0.000000000633 -196.791130253853 -0.000000000157 -196.791130253878 -0.000000000025 -196.791130253885 -0.000000000007 -196.791130253885 0.000000000000 -196.791130253886 -0.000000000001 -196.791130254 16 0.7726 1.942673429735e+02 -8.183516309000e+02 2.449828983239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7726 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.792315430723 -196.792472205709 -0.000156774986 -196.792513643325 -0.000041437616 -196.792525858292 -0.000012214967 -196.792535315488 -0.000009457196 -196.792536020080 -0.000000704592 -196.792510492750 0.000025527330 -196.792510621215 -0.000000128464 -196.792510629370 -0.000000008156 -196.792510630756 -0.000000001385 -196.792510631484 -0.000000000729 -196.792510631662 -0.000000000178 -196.792510631696 -0.000000000033 -196.792510631703 -0.000000000007 -196.792510631705 -0.000000000002 -196.792510632 15 0.7700 1.942741995972e+02 -8.184160501933e+02 2.450126019515e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7700 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.793916131360 -196.794065089262 -0.000148957902 -196.794101795885 -0.000036706623 -196.794112188073 -0.000010392188 -196.794119904294 -0.000007716221 -196.794120520800 -0.000000616505 -196.794099726114 0.000020794685 -196.794099855895 -0.000000129781 -196.794099863498 -0.000000007602 -196.794099864740 -0.000000001242 -196.794099865373 -0.000000000633 -196.794099865525 -0.000000000151 -196.794099865548 -0.000000000024 -196.794099865556 -0.000000000008 -196.794099865559 -0.000000000003 -196.794099866 15 0.7675 1.942812826291e+02 -8.184843283149e+02 2.450439031966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7675 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.795687450865 -196.795828682679 -0.000141231814 -196.795860954538 -0.000032271859 -196.795869736230 -0.000008781692 -196.795875948468 -0.000006212238 -196.795876472472 -0.000000524004 -196.795860485752 0.000015986721 -196.795860599579 -0.000000113828 -196.795860605890 -0.000000006311 -196.795860606852 -0.000000000962 -196.795860607322 -0.000000000470 -196.795860607416 -0.000000000094 -196.795860607432 -0.000000000017 -196.795860607435 -0.000000000003 -196.795860607436 -0.000000000001 -196.795860607 15 0.7652 1.942885193538e+02 -8.185561220675e+02 2.450766447379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.797593680150 -196.797727303491 -0.000133623341 -196.797755503264 -0.000028199772 -196.797762907037 -0.000007403773 -196.797767862298 -0.000004955261 -196.797768300919 -0.000000438621 -196.797756260180 0.000012040739 -196.797756357532 -0.000000097351 -196.797756362734 -0.000000005203 -196.797756363788 -0.000000001054 -196.797756364166 -0.000000000377 -196.797756364231 -0.000000000065 -196.797756364239 -0.000000000009 -196.797756364241 -0.000000000002 -196.797756364 14 0.7633 1.942958376779e+02 -8.186311117915e+02 2.451106946984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7633 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.799600089396 -196.799726307920 -0.000126218524 -196.799750836480 -0.000024528561 -196.799757068719 -0.000006232238 -196.799760989965 -0.000003921246 -196.799751900537 0.000009089428 -196.799752036664 -0.000000136127 -196.799752054042 -0.000000017378 -196.799752065159 -0.000000011117 -196.799752067659 -0.000000002500 -196.799752068320 -0.000000000661 -196.799752068433 -0.000000000113 -196.799752068450 -0.000000000017 -196.799752068450 -0.000000000000 -196.799752068451 -0.000000000000 -196.799752068 15 0.7616 1.943031900410e+02 -8.187090159954e+02 2.451459415276e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7616 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.801674695705 -196.801793847517 -0.000119151812 -196.801815142445 -0.000021294928 -196.801820402978 -0.000005260533 -196.801823485150 -0.000003082173 -196.801815036369 0.000008448782 -196.801815222705 -0.000000186336 -196.801815236177 -0.000000013472 -196.801815244583 -0.000000008407 -196.801815246017 -0.000000001434 -196.801815246441 -0.000000000424 -196.801815246531 -0.000000000091 -196.801815246549 -0.000000000018 -196.801815246550 -0.000000000001 -196.801815247 14 0.7602 1.943105612165e+02 -8.187895620363e+02 2.451822736322e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7602 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.803789091508 -196.803901566665 -0.000112475157 -196.803920055300 -0.000018488635 -196.803924515515 -0.000004460215 -196.803926929958 -0.000002414443 -196.803916998030 0.000009931928 -196.803917241137 -0.000000243107 -196.803917254621 -0.000000013484 -196.803917260454 -0.000000005833 -196.803917261450 -0.000000000996 -196.803917261702 -0.000000000251 -196.803917261761 -0.000000000060 -196.803917261774 -0.000000000013 -196.803917261774 -0.000000000001 -196.803917262 14 0.7591 1.943179728405e+02 -8.188724376799e+02 2.452195447787e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.805918637546 -196.806024954071 -0.000106316525 -196.806041045527 -0.000016091456 -196.806044852483 -0.000003806956 -196.806046739176 -0.000001886694 -196.806033765431 0.000012973746 -196.806033998420 -0.000000232990 -196.806034011187 -0.000000012766 -196.806034015607 -0.000000004420 -196.806034016486 -0.000000000879 -196.806034016686 -0.000000000201 -196.806034016731 -0.000000000045 -196.806034016741 -0.000000000010 -196.806034016744 -0.000000000003 -196.806034017 14 0.7582 1.943254638478e+02 -8.189571755999e+02 2.452575192328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7582 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.808041787502 -196.808142462682 -0.000100675179 -196.808156492857 -0.000014030175 -196.808159772808 -0.000003279951 -196.808161240429 -0.000001467621 -196.808145139162 0.000016101267 -196.808145306769 -0.000000167608 -196.808145317010 -0.000000010240 -196.808145321133 -0.000000004123 -196.808145322071 -0.000000000938 -196.808145322296 -0.000000000225 -196.808145322338 -0.000000000042 -196.808145322343 -0.000000000005 -196.808145322343 -0.000000000001 -196.808145322 14 0.7574 1.943330654648e+02 -8.190430828063e+02 2.452958429697e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7574 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.810139328909 -196.810234850702 -0.000095521794 -196.810247125244 -0.000012274542 -196.810249991123 -0.000002865879 -196.810251133622 -0.000001142500 -196.810232943043 0.000018190579 -196.810233077838 -0.000000134794 -196.810233087321 -0.000000009483 -196.810233091913 -0.000000004593 -196.810233093068 -0.000000001154 -196.810233093297 -0.000000000229 -196.810233093331 -0.000000000034 -196.810233093334 -0.000000000003 -196.810233093 13 0.7567 1.943407799211e+02 -8.191292617322e+02 2.453340727432e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.812194190675 -196.812285052342 -0.000090861667 -196.812295884733 -0.000010832391 -196.812298436570 -0.000002551837 -196.812299337100 -0.000000900530 -196.812280074572 0.000019262528 -196.812280214250 -0.000000139677 -196.812280224698 -0.000000010448 -196.812280229668 -0.000000004971 -196.812280230912 -0.000000001244 -196.812280231117 -0.000000000204 -196.812280231140 -0.000000000023 -196.812280231146 -0.000000000006 -196.812280231 13 0.7562 1.943486042902e+02 -8.192146523962e+02 2.453716860395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7562 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.814191294423 -196.814277822523 -0.000086528099 -196.814287443180 -0.000009620657 -196.814289746669 -0.000002303490 -196.814290462269 -0.000000715599 -196.814270897446 0.000019564823 -196.814271050922 -0.000000153476 -196.814271063093 -0.000000012171 -196.814271068194 -0.000000005101 -196.814271069442 -0.000000001248 -196.814271069635 -0.000000000193 -196.814271069658 -0.000000000023 -196.814271069662 -0.000000000004 -196.814271070 13 0.7558 1.943565495199e+02 -8.192980248806e+02 2.454080823711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.816116719851 -196.816199031358 -0.000082311507 -196.816207612324 -0.000008580966 -196.816209709760 -0.000002097435 -196.816210282875 -0.000000573115 -196.816191593740 0.000018689135 -196.816191761335 -0.000000167595 -196.816191775264 -0.000000013929 -196.816191780499 -0.000000005235 -196.816191781785 -0.000000001286 -196.816191781984 -0.000000000199 -196.816191782007 -0.000000000024 -196.816191782010 -0.000000000003 -196.816191782 13 0.7555 1.943646296868e+02 -8.193778754306e+02 2.454425145220e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.817958474588 -196.818036591890 -0.000078117303 -196.818044281674 -0.000007689783 -196.818046206885 -0.000001925212 -196.818046668957 -0.000000462072 -196.818029553426 0.000017115530 -196.818029709571 -0.000000156144 -196.818029722267 -0.000000012696 -196.818029726961 -0.000000004695 -196.818029728094 -0.000000001133 -196.818029728280 -0.000000000186 -196.818029728298 -0.000000000019 -196.818029728301 -0.000000000003 -196.818029728 13 0.7552 1.943728210848e+02 -8.194523672582e+02 2.454740829021e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.819707042848 -196.819780936811 -0.000073893963 -196.819787863591 -0.000006926780 -196.819789641113 -0.000001777522 -196.819790018313 -0.000000377200 -196.819773569248 0.000016449066 -196.819773702656 -0.000000133409 -196.819773713055 -0.000000010398 -196.819773716836 -0.000000003782 -196.819773717746 -0.000000000909 -196.819773717908 -0.000000000162 -196.819773717921 -0.000000000014 -196.819773717923 -0.000000000001 -196.819773718 13 0.7551 1.943810679306e+02 -8.195192860469e+02 2.455017240403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.821354678789 -196.821424283380 -0.000069604590 -196.821430548140 -0.000006264761 -196.821432193423 -0.000001645283 -196.821432511382 -0.000000317960 -196.821415872992 0.000016638390 -196.821416017870 -0.000000144878 -196.821416030316 -0.000000012446 -196.821416034080 -0.000000003764 -196.821416035168 -0.000000001088 -196.821416035336 -0.000000000169 -196.821416035349 -0.000000000013 -196.821416035351 -0.000000000001 -196.821416035 13 0.7549 1.943893072708e+02 -8.195758537199e+02 2.455241026254e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.822895451518 -196.822960510378 -0.000065058860 -196.822966172263 -0.000005661885 -196.822967688515 -0.000001516252 -196.822967960484 -0.000000271969 -196.822952688530 0.000015271954 -196.822952852434 -0.000000163903 -196.822952868029 -0.000000015595 -196.822952871884 -0.000000003856 -196.822952873185 -0.000000001301 -196.822952873363 -0.000000000178 -196.822952873380 -0.000000000017 -196.822952873380 -0.000000000001 -196.822952873 13 0.7548 1.943974412308e+02 -8.196185908370e+02 2.455395447806e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.824327758318 -196.824388005331 -0.000060247013 -196.824393141975 -0.000005136644 -196.824394536882 -0.000001394907 -196.824382248085 0.000012288798 -196.824382448864 -0.000000200779 -196.824382476545 -0.000000027681 -196.824382483122 -0.000000006578 -196.824382485567 -0.000000002444 -196.824382485808 -0.000000000242 -196.824382485822 -0.000000000013 -196.824382485826 -0.000000000004 -196.824382486 12 0.7547 1.944053090405e+02 -8.196433986159e+02 2.455461054139e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.825654965500 -196.825710392044 -0.000055426544 -196.825715152774 -0.000004760730 -196.825716446483 -0.000001293709 -196.825704370259 0.000012076224 -196.825704560729 -0.000000190471 -196.825704581453 -0.000000020724 -196.825704586347 -0.000000004893 -196.825704588231 -0.000000001885 -196.825704588406 -0.000000000175 -196.825704588415 -0.000000000009 -196.825704588415 0.000000000000 -196.825704588 12 0.7546 1.944126965772e+02 -8.196456545548e+02 2.455416125712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.826881751694 -196.826932360151 -0.000050608456 -196.826936778352 -0.000004418201 -196.826937959827 -0.000001181475 -196.826921155128 0.000016804699 -196.826921325500 -0.000000170372 -196.826921337793 -0.000000012293 -196.826921340840 -0.000000003047 -196.826921341752 -0.000000000911 -196.826921341876 -0.000000000124 -196.826921341886 -0.000000000010 -196.826921341888 -0.000000000001 -196.826921342 12 0.7546 1.944193411304e+02 -8.196205222422e+02 2.455238044357e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.828010708049 -196.828056089177 -0.000045381129 -196.828060102436 -0.000004013259 -196.828061147033 -0.000001044597 -196.828038486604 0.000022660429 -196.828038613335 -0.000000126731 -196.828038620690 -0.000000007356 -196.828038622637 -0.000000001947 -196.828038623124 -0.000000000487 -196.828038623214 -0.000000000090 -196.828038623222 -0.000000000008 -196.828038623223 -0.000000000002 -196.828038623 12 0.7545 1.944250046288e+02 -8.195636060383e+02 2.454906340765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.829047692401 -196.829087548041 -0.000039855641 -196.829091116545 -0.000003568504 -196.829092004416 -0.000000887871 -196.829066574350 0.000025430066 -196.829066681948 -0.000000107598 -196.829066689826 -0.000000007878 -196.829066691811 -0.000000001985 -196.829066692442 -0.000000000631 -196.829066692539 -0.000000000097 -196.829066692547 -0.000000000007 -196.829066692545 0.000000000002 -196.829066693 12 0.7545 1.944295176593e+02 -8.194716267804e+02 2.454406086343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.830004711118 -196.830039173010 -0.000034461892 -196.830042337408 -0.000003164397 -196.830017696448 0.000024640960 -196.830017948819 -0.000000252371 -196.830017994882 -0.000000046063 -196.830018014126 -0.000000019244 -196.830018017747 -0.000000003621 -196.830018017845 -0.000000000097 -196.830018017857 -0.000000000012 -196.830018017862 -0.000000000005 -196.830018018 11 0.7545 1.944327287003e+02 -8.193431553329e+02 2.453731378429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.830894737138 -196.830924325378 -0.000029588240 -196.830927133636 -0.000002808258 -196.830904309983 0.000022823653 -196.830904586900 -0.000000276917 -196.830904633751 -0.000000046851 -196.830904652567 -0.000000018816 -196.830904656329 -0.000000003763 -196.830904656431 -0.000000000102 -196.830904656448 -0.000000000017 -196.830904656450 -0.000000000001 -196.830904656 11 0.7545 1.944345191038e+02 -8.191790503493e+02 2.452887192929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.831729088985 -196.831754531557 -0.000025442573 -196.831757026910 -0.000002495352 -196.831736693218 0.000020333691 -196.831736940044 -0.000000246825 -196.831736979724 -0.000000039681 -196.831736995824 -0.000000016099 -196.831736999140 -0.000000003316 -196.831736999231 -0.000000000091 -196.831736999244 -0.000000000013 -196.831736999246 -0.000000000002 -196.831736999 11 0.7545 1.944348862728e+02 -8.189827310937e+02 2.451890168610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.832517692740 -196.832539707318 -0.000022014578 -196.832541972496 -0.000002265179 -196.832523167252 0.000018805245 -196.832523343416 -0.000000176164 -196.832523372751 -0.000000029335 -196.832523385121 -0.000000012370 -196.832523387531 -0.000000002410 -196.832523387606 -0.000000000075 -196.832523387615 -0.000000000009 -196.832523387616 -0.000000000001 -196.832523388 11 0.7545 1.944340497505e+02 -8.187594178937e+02 2.450765097571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.693182556647 -196.753089206040 -0.059906649392 -196.781164539932 -0.028075333893 -196.785985486847 -0.004820946915 -196.788355660638 -0.002370173791 -196.788549822840 -0.000194162201 -196.788654747769 -0.000104924929 -196.788664478142 -0.000009730374 -196.788666560672 -0.000002082529 -196.788667031846 -0.000000471174 -196.788623607907 0.000043423939 -196.788623711654 -0.000000103747 -196.788623716528 -0.000000004874 -196.788623717382 -0.000000000855 -196.788623717655 -0.000000000273 -196.788623717707 -0.000000000052 -196.788623717720 -0.000000000013 -196.788623717727 -0.000000000007 -196.788623717727 0.000000000000 -196.788623718 19 0.7817 1.942405871816e+02 -8.181061885466e+02 2.448669453892e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.788946508414 -196.789131873994 -0.000185365580 -196.789193025916 -0.000061151921 -196.789213491141 -0.000020465226 -196.789232018888 -0.000018527747 -196.789233083918 -0.000001065030 -196.789189589004 0.000043494914 -196.789189688639 -0.000000099635 -196.789189693733 -0.000000005093 -196.789189695469 -0.000000001736 -196.789189695966 -0.000000000497 -196.789189696137 -0.000000000171 -196.789189696218 -0.000000000080 -196.789189696238 -0.000000000021 -196.789189696240 -0.000000000001 -196.789189696242 -0.000000000002 -196.789189696 16 0.7814 1.942372141181e+02 -8.180732237354e+02 2.448508788988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7814 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.789892329933 -196.790076631155 -0.000184301222 -196.790136957047 -0.000060325891 -196.790156835321 -0.000019878274 -196.790174595997 -0.000017760676 -196.790175662364 -0.000001066367 -196.790133648113 0.000042014250 -196.790133739233 -0.000000091120 -196.790133743378 -0.000000004145 -196.790133745193 -0.000000001814 -196.790133745450 -0.000000000257 -196.790133745515 -0.000000000065 -196.790133745537 -0.000000000022 -196.790133745542 -0.000000000005 -196.790133745543 -0.000000000000 -196.790133745545 -0.000000000002 -196.790133746 16 0.7803 1.942351078999e+02 -8.180493207870e+02 2.448387891067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7803 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.791208656605 -196.791389751426 -0.000181094821 -196.791447835700 -0.000058084274 -196.791466544345 -0.000018708644 -196.791482974096 -0.000016429751 -196.791484046461 -0.000001072366 -196.791443839233 0.000040207229 -196.791443935015 -0.000000095782 -196.791443939774 -0.000000004759 -196.791443942122 -0.000000002348 -196.791443942381 -0.000000000259 -196.791443942424 -0.000000000043 -196.791443942436 -0.000000000012 -196.791443942435 0.000000000000 -196.791443942 14 0.7785 1.942337984684e+02 -8.180315096101e+02 2.448295256470e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7785 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.792873757197 -196.793050117218 -0.000176360020 -196.793104975793 -0.000054858575 -196.793122124828 -0.000017149035 -196.793136831991 -0.000014707163 -196.793137892047 -0.000001060057 -196.793098576103 0.000039315944 -196.793098690146 -0.000000114043 -196.793098696938 -0.000000006792 -196.793098700031 -0.000000003092 -196.793098700459 -0.000000000429 -196.793098700535 -0.000000000076 -196.793098700552 -0.000000000017 -196.793098700558 -0.000000000005 -196.793098700561 -0.000000000004 -196.793098700562 -0.000000000000 -196.793098701 16 0.7762 1.942332562984e+02 -8.180199970043e+02 2.448232120638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7762 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.794858083927 -196.795028569315 -0.000170485388 -196.795079427757 -0.000050858442 -196.795094726871 -0.000015299113 -196.795107417934 -0.000012691063 -196.795108424677 -0.000001006743 -196.795068720167 0.000039704510 -196.795068839130 -0.000000118963 -196.795068846830 -0.000000007700 -196.795068850280 -0.000000003450 -196.795068850873 -0.000000000593 -196.795068851015 -0.000000000142 -196.795068851058 -0.000000000043 -196.795068851079 -0.000000000020 -196.795068851081 -0.000000000002 -196.795068851083 -0.000000000002 -196.795068851 16 0.7736 1.942333813359e+02 -8.180146424310e+02 2.448198181327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7736 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.797125701900 -196.797289216364 -0.000163514464 -196.797335450761 -0.000046234397 -196.797348716198 -0.000013265437 -196.797359294828 -0.000010578630 -196.797360221232 -0.000000926405 -196.797319933587 0.000040287645 -196.797320047763 -0.000000114176 -196.797320055156 -0.000000007392 -196.797320058416 -0.000000003261 -196.797320058969 -0.000000000553 -196.797320059104 -0.000000000135 -196.797320059144 -0.000000000039 -196.797320059152 -0.000000000008 -196.797320059153 -0.000000000002 -196.797320059154 -0.000000000000 -196.797320059 16 0.7709 1.942340604152e+02 -8.180153125891e+02 2.448193026281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7709 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.799635916270 -196.799791463128 -0.000155546858 -196.799832628950 -0.000041165822 -196.799843817877 -0.000011188927 -196.799852371364 -0.000008553487 -196.799853196543 -0.000000825179 -196.799814487855 0.000038708688 -196.799814625326 -0.000000137470 -196.799814635487 -0.000000010162 -196.799814639018 -0.000000003531 -196.799814639765 -0.000000000747 -196.799814639898 -0.000000000133 -196.799814639917 -0.000000000019 -196.799814639920 -0.000000000003 -196.799814640 14 0.7683 1.942351701857e+02 -8.180219272849e+02 2.448216430372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7683 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.802348213117 -196.802495406332 -0.000147193215 -196.802531541345 -0.000036135012 -196.802540808466 -0.000009267121 -196.802547603175 -0.000006794709 -196.802548314784 -0.000000711609 -196.802513249513 0.000035065271 -196.802513406273 -0.000000156759 -196.802513419739 -0.000000013466 -196.802513423224 -0.000000003486 -196.802513424293 -0.000000001069 -196.802513424456 -0.000000000163 -196.802513424484 -0.000000000028 -196.802513424493 -0.000000000009 -196.802513424499 -0.000000000005 -196.802513424498 0.000000000001 -196.802513424 16 0.7660 1.942365957321e+02 -8.180344568850e+02 2.448268316212e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7660 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.805225940358 -196.805365159740 -0.000139219381 -196.805396799283 -0.000031639544 -196.805404467617 -0.000007668334 -196.805409865826 -0.000005398208 -196.805410472772 -0.000000606947 -196.805378620411 0.000031852361 -196.805378761468 -0.000000141056 -196.805378773671 -0.000000012203 -196.805378776178 -0.000000002508 -196.805378777097 -0.000000000919 -196.805378777219 -0.000000000122 -196.805378777240 -0.000000000021 -196.805378777244 -0.000000000004 -196.805378777246 -0.000000000002 -196.805378777247 -0.000000000001 -196.805378777 16 0.7639 1.942382560550e+02 -8.180528823124e+02 2.448348624315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7639 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.808238352271 -196.808370336472 -0.000131984201 -196.808398147354 -0.000027810882 -196.808404506265 -0.000006358911 -196.808408789605 -0.000004283340 -196.808409295091 -0.000000505486 -196.808377605826 0.000031689265 -196.808377739471 -0.000000133644 -196.808377749945 -0.000000010475 -196.808377751761 -0.000000001815 -196.808377752474 -0.000000000713 -196.808377752578 -0.000000000104 -196.808377752597 -0.000000000018 -196.808377752604 -0.000000000007 -196.808377752602 0.000000000002 -196.808377753 15 0.7621 1.942401240199e+02 -8.180771105497e+02 2.448456733299e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7621 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.811357736482 -196.811482950921 -0.000125214439 -196.811507390974 -0.000024440053 -196.811512658843 -0.000005267869 -196.811516031166 -0.000003372323 -196.811516446084 -0.000000414918 -196.811482532927 0.000033913157 -196.811482678547 -0.000000145619 -196.811482689211 -0.000000010664 -196.811482690843 -0.000000001632 -196.811482691564 -0.000000000722 -196.811482691674 -0.000000000110 -196.811482691688 -0.000000000014 -196.811482691695 -0.000000000007 -196.811482691696 -0.000000000001 -196.811482692 15 0.7606 1.942422021438e+02 -8.181069393011e+02 2.448591430152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7606 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.814557224254 -196.814675738952 -0.000118514698 -196.814697069620 -0.000021330667 -196.814701392059 -0.000004322440 -196.814704011450 -0.000002619391 -196.814668454401 0.000035557049 -196.814668658116 -0.000000203715 -196.814668687690 -0.000000029574 -196.814668705782 -0.000000018091 -196.814668710529 -0.000000004747 -196.814668711880 -0.000000001351 -196.814668712089 -0.000000000210 -196.814668712109 -0.000000000020 -196.814668712112 -0.000000000002 -196.814668712 14 0.7593 1.942444835151e+02 -8.181420911080e+02 2.448751072752e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7593 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.817810422212 -196.817922288396 -0.000111866184 -196.817940781452 -0.000018493056 -196.817944316438 -0.000003534987 -196.817946338565 -0.000002022126 -196.817910973851 0.000035364714 -196.817911166450 -0.000000192599 -196.817911193238 -0.000000026788 -196.817911209765 -0.000000016527 -196.817911214129 -0.000000004364 -196.817911215329 -0.000000001200 -196.817911215499 -0.000000000169 -196.817911215511 -0.000000000012 -196.817911215516 -0.000000000005 -196.817911216 14 0.7583 1.942469440368e+02 -8.181823531948e+02 2.448934339070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7583 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.821092398070 -196.821198053221 -0.000105655150 -196.821214145062 -0.000016091841 -196.821217077955 -0.000002932893 -196.821218652570 -0.000001574615 -196.821185717064 0.000032935507 -196.821185860945 -0.000000143881 -196.821185880587 -0.000000019643 -196.821185892776 -0.000000012189 -196.821185895880 -0.000000003104 -196.821185896747 -0.000000000867 -196.821185896848 -0.000000000101 -196.821185896859 -0.000000000011 -196.821185896859 0.000000000000 -196.821185897 14 0.7575 1.942495685717e+02 -8.182276643992e+02 2.449140633604e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7575 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.824382238170 -196.824482308547 -0.000100070378 -196.824496447465 -0.000014138918 -196.824498935057 -0.000002487592 -196.824500188457 -0.000001253399 -196.824470158111 0.000030030346 -196.824470261211 -0.000000103101 -196.824470272669 -0.000000011458 -196.824470280246 -0.000000007577 -196.824470281732 -0.000000001486 -196.824470282199 -0.000000000467 -196.824470282262 -0.000000000064 -196.824470282268 -0.000000000006 -196.824470282 13 0.7568 1.942523710361e+02 -8.182780927098e+02 2.449370032582e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7568 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.827661554533 -196.827756720218 -0.000095165685 -196.827769308960 -0.000012588742 -196.827771464865 -0.000002155905 -196.827772482006 -0.000001017141 -196.827744860727 0.000027621279 -196.827744994955 -0.000000134228 -196.827745003012 -0.000000008057 -196.827745008612 -0.000000005600 -196.827745009193 -0.000000000582 -196.827745009343 -0.000000000149 -196.827745009378 -0.000000000035 -196.827745009385 -0.000000000007 -196.827745009386 -0.000000000001 -196.827745009 14 0.7563 1.942553935578e+02 -8.183337259731e+02 2.449622760881e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.830915343580 -196.831006195286 -0.000090851706 -196.831017507143 -0.000011311857 -196.831019402823 -0.000001895680 -196.831020238362 -0.000000835538 -196.830993837050 0.000026401311 -196.830994047243 -0.000000210192 -196.830994058230 -0.000000010987 -196.830994062772 -0.000000004542 -196.830994063287 -0.000000000515 -196.830994063363 -0.000000000075 -196.830994063374 -0.000000000011 -196.830994063375 -0.000000000001 -196.830994063 13 0.7559 1.942586891823e+02 -8.183945622214e+02 2.449898739438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7559 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.834130008939 -196.834216952912 -0.000086943973 -196.834227146324 -0.000010193412 -196.834228826330 -0.000001680006 -196.834229510091 -0.000000683761 -196.834203780678 0.000025729413 -196.834204007802 -0.000000227124 -196.834204019789 -0.000000011986 -196.834204023823 -0.000000004034 -196.834204024365 -0.000000000542 -196.834204024434 -0.000000000069 -196.834204024444 -0.000000000010 -196.834204024448 -0.000000000004 -196.834204024 13 0.7556 1.942623041406e+02 -8.184604226576e+02 2.450196954061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.837293071241 -196.837376274316 -0.000083203075 -196.837385440228 -0.000009165912 -196.837386940296 -0.000001500068 -196.837387499044 -0.000000558748 -196.837363081200 0.000024417844 -196.837363239632 -0.000000158432 -196.837363247839 -0.000000008207 -196.837363251609 -0.000000003770 -196.837363252024 -0.000000000416 -196.837363252093 -0.000000000069 -196.837363252101 -0.000000000008 -196.837363252103 -0.000000000002 -196.837363252 13 0.7554 1.942662573189e+02 -8.185309675232e+02 2.450515522680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.840391792028 -196.840471385476 -0.000079593448 -196.840479592495 -0.000008207019 -196.840480940110 -0.000001347615 -196.840481390431 -0.000000450321 -196.840461359659 0.000020030772 -196.840461454606 -0.000000094947 -196.840461461126 -0.000000006519 -196.840461464995 -0.000000003869 -196.840461465578 -0.000000000583 -196.840461465691 -0.000000000113 -196.840461465705 -0.000000000014 -196.840461465709 -0.000000000003 -196.840461466 13 0.7552 1.942705523578e+02 -8.186058003130e+02 2.450852222037e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.843415129659 -196.843491413214 -0.000076283556 -196.843498804946 -0.000007391732 -196.843500044609 -0.000001239663 -196.843500416357 -0.000000371748 -196.843488827424 0.000011588932 -196.843488916028 -0.000000088603 -196.843488924270 -0.000000008243 -196.843488928774 -0.000000004504 -196.843488929735 -0.000000000961 -196.843488929843 -0.000000000108 -196.843488929859 -0.000000000015 -196.843488929859 -0.000000000001 -196.843488930 13 0.7550 1.942752041244e+02 -8.186845602578e+02 2.451205036776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.846355210720 -196.846428600072 -0.000073389352 -196.846435327818 -0.000006727746 -196.846436488749 -0.000001160931 -196.846436795364 -0.000000306615 -196.846435397662 0.000001397702 -196.846435498971 -0.000000101309 -196.846435508325 -0.000000009355 -196.846435512960 -0.000000004635 -196.846435514000 -0.000000001040 -196.846435514090 -0.000000000090 -196.846435514104 -0.000000000014 -196.846435514110 -0.000000000005 -196.846435514 13 0.7549 1.942802477294e+02 -8.187669215414e+02 2.451572171774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.849204313530 -196.849275199907 -0.000070886377 -196.849281395004 -0.000006195097 -196.849282499837 -0.000001104834 -196.849282757633 -0.000000257796 -196.849290858594 -0.000008100960 -196.849290973084 -0.000000114490 -196.849290982579 -0.000000009495 -196.849290986965 -0.000000004386 -196.849290987904 -0.000000000939 -196.849290987992 -0.000000000088 -196.849290988006 -0.000000000014 -196.849290988007 -0.000000000001 -196.849290988 13 0.7548 1.942857289452e+02 -8.188525135747e+02 2.451951628174e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.851953549082 -196.852022162508 -0.000068613426 -196.852027926975 -0.000005764467 -196.852028994446 -0.000001067471 -196.852029217241 -0.000000222796 -196.852045791396 -0.000016574155 -196.852045906024 -0.000000114628 -196.852045914449 -0.000000008425 -196.852045918272 -0.000000003823 -196.852045919017 -0.000000000745 -196.852045919098 -0.000000000081 -196.852045919107 -0.000000000009 -196.852045919108 -0.000000000001 -196.852045919 13 0.7548 1.942916870039e+02 -8.189408206399e+02 2.452340732883e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.854595022923 -196.854661492296 -0.000066469373 -196.854666914826 -0.000005422530 -196.854667960428 -0.000001045602 -196.854668160209 -0.000000199781 -196.854691755509 -0.000023595300 -196.854691847164 -0.000000091655 -196.854691852987 -0.000000005823 -196.854691855800 -0.000000002813 -196.854691856264 -0.000000000463 -196.854691856316 -0.000000000052 -196.854691856327 -0.000000000011 -196.854691856328 -0.000000000001 -196.854691856 13 0.7547 1.942981412530e+02 -8.190311908900e+02 2.452736265534e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.857122223539 -196.857186658225 -0.000064434686 -196.857191822873 -0.000005164648 -196.857192855606 -0.000001032733 -196.857193045836 -0.000000190230 -196.857221881590 -0.000028835755 -196.857221955160 -0.000000073569 -196.857221959104 -0.000000003945 -196.857221961123 -0.000000002019 -196.857221961388 -0.000000000265 -196.857221961425 -0.000000000037 -196.857221961431 -0.000000000005 -196.857221961430 0.000000000000 -196.857221961 13 0.7547 1.943050899968e+02 -8.191228051858e+02 2.453134305321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.859531054875 -196.859593555475 -0.000062500599 -196.859598508072 -0.000004952597 -196.859599530792 -0.000001022720 -196.859632034117 -0.000032503325 -196.859632123894 -0.000000089778 -196.859632132560 -0.000000008666 -196.859632134539 -0.000000001978 -196.859632135287 -0.000000000748 -196.859632135355 -0.000000000068 -196.859632135357 -0.000000000002 -196.859632135361 -0.000000000004 -196.859632135 12 0.7547 1.943125117057e+02 -8.192144515626e+02 2.453528959441e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.861818022052 -196.861878530518 -0.000060508466 -196.861883258619 -0.000004728101 -196.861884270815 -0.000001012196 -196.861919334451 -0.000035063636 -196.861919429480 -0.000000095029 -196.861919438661 -0.000000009181 -196.861919440728 -0.000000002066 -196.861919441506 -0.000000000778 -196.861919441566 -0.000000000060 -196.861919441570 -0.000000000004 -196.861919441569 0.000000000001 -196.861919442 12 0.7546 1.943203566632e+02 -8.193046061812e+02 2.453912793444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -196.863979708363 -196.864038141374 -0.000058433011 -196.864042641779 -0.000004500405 -196.864043636606 -0.000000994827 -196.864079814561 -0.000036177955 -196.864079920017 -0.000000105456 -196.864079929776 -0.000000009759 -196.864079931907 -0.000000002131 -196.864079932685 -0.000000000778 -196.864079932745 -0.000000000060 -196.864079932749 -0.000000000004 -196.864079932750 -0.000000000001 -196.864079933 12 0.7546 1.943285589452e+02 -8.193917758517e+02 2.454278688846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447490 LenY= 2147430149 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 56.575 -0.925 56.353 0.009 0.055 55.633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H H H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.05371 0.26355 -0.03866 0.07926 0.00529 0.00311 -0.01322 -0.01325 0.01115 0.00084 -0.00073 0.00148 0.02583 0.00019 0.00010 -0.00030 60.37643 296.27869 -43.45612 89.10626 23.62594 13.92298 -59.09818 -59.22140 49.83414 3.76925 -3.26692 6.61991 29.03926 0.86331 0.45289 -1.35712 21.54381 105.71960 -15.50622 31.79533 8.43032 4.96807 -21.08770 -21.13167 17.78206 1.34496 -1.16572 2.36215 10.36193 0.30805 0.16160 -0.48425 20.13941 98.82793 -14.49540 29.72265 7.88077 4.64421 -19.71303 -19.75413 16.62288 1.25729 -1.08973 2.20817 9.68646 0.28797 0.15107 -0.45269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.012261 1.096860 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