Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 15 15 (5D, 7F) def2SVP 72.0642 0 2 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1321,-.0001,0;-.6469,-.8118,-1.0037;-.6469,-.4633,1.205;-.6465,1.2753,-.2012;-1.4525,.0002,0;-.6455,-1.8999,-.8853;-.6452,-.4687,-2.0431;-.6454,-1.535,1.4273;-.6451,.1832,2.088;-.6447,2.0037,.6157;-.6448,1.7167,-1.2027;2.5545,-.0001,0;2.7026,-1.0667,.1743;2.7027,.3822,-1.0108;2.7026,.6841,.8365; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944684.1.pod_smp.q/Gau-7408.inp" -scrdir="/work/2944684.1.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 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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 15 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. -10.29614 -1.07623 -0.79154 -0.79153 -0.76072 -0.65660 -0.62028 -0.56599 -0.56598 -0.48788 -0.48787 -0.46232 -0.45182 -0.45182 -0.40978 -0.40978 -0.37808 -0.25320 0.09781 0.13940 0.17423 0.18259 0.18259 0.20595 0.20595 0.23434 0.23434 0.24777 0.24778 0.26986 0.27119 0.28636 0.34149 0.34150 0.49460 0.49462 0.49726 0.49727 0.55250 0.56821 0.61234 0.61235 0.62001 0.66896 0.69806 0.69807 0.71365 0.71367 0.72341 0.72626 0.73280 0.73281 0.74196 0.78154 0.78336 0.78336 0.79617 0.79618 0.80682 0.80682 0.82637 0.90097 0.90100 0.91357 1.17170 1.18982 1.28758 1.29827 1.29828 1.40257 1.40259 1.48315 1.56573 1.56575 1.57812 1.61479 1.61480 1.64282 1.64625 1.68861 1.68862 1.77058 1.77059 1.78086 1.89521 1.90230 1.90232 1.92317 1.92318 1.95193 2.03133 2.03134 2.04499 2.06101 2.06102 2.10898 2.19574 2.19577 2.27176 2.28830 2.28832 2.35453 2.38302 2.43394 2.43398 2.44282 2.44283 2.56193 2.56194 2.67618 2.67619 2.68866 2.78923 2.88371 2.88372 2.91566 2.95073 2.97829 2.97832 2.99956 2.99961 3.09146 3.14333 3.14334 -10.33620 -10.32195 -10.32183 -10.32183 -10.32140 -10.28479 -1.07380 -0.79051 -0.79050 -0.72265 -0.65566 -0.61418 -0.56548 -0.56548 -0.47613 -0.47612 -0.46208 -0.45112 -0.45111 -0.40684 -0.40683 -0.34273 0.02088 0.12348 0.14345 0.18169 0.18309 0.18309 0.20627 0.20628 0.23948 0.23948 0.25090 0.25091 0.26998 0.27133 0.29397 0.34240 0.34240 0.49561 0.49562 0.49766 0.49767 0.57248 0.59611 0.61412 0.61413 0.62684 0.67806 0.69899 0.69900 0.71653 0.71655 0.72595 0.72647 0.73396 0.73397 0.75543 0.78669 0.78669 0.79224 0.79653 0.79654 0.81408 0.81408 0.83335 0.90343 0.90346 0.92836 1.17173 1.19134 1.28800 1.31060 1.31061 1.41428 1.41431 1.48473 1.56712 1.56714 1.57668 1.61579 1.61579 1.64625 1.64737 1.68977 1.68978 1.77285 1.77286 1.78452 1.90278 1.90281 1.92153 1.92415 1.92416 1.95236 2.03245 2.03246 2.06368 2.06369 2.08714 2.10912 2.22411 2.22415 2.27253 2.28921 2.28924 2.35627 2.38588 2.44133 2.44134 2.46178 2.46183 2.56351 2.56351 2.67757 2.67759 2.69143 2.79162 2.88566 2.88567 2.93672 2.95102 2.97887 2.97890 3.01523 3.01528 3.09221 3.14391 3.14392 0.4350 -0.0001 -0.0000 0.4350 -44.8950 -34.9527 -34.9529 0.0017 0.0001 -0.0000 -6.6281 3.3142 3.3139 0.0017 0.0001 -0.0000 6.4168 -1.6669 -0.8598 -0.3715 -0.0021 -0.0003 -0.3718 1.6669 0.8594 -0.0001 -537.1209 -167.3321 -167.3264 0.0072 -0.0006 -1.1192 -0.0009 -0.6066 0.0009 -107.7007 -107.7017 -55.7768 -0.0007 0.6073 1.1260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.0979,0,-.0001;-.6679,-.8152,-1.008;-.6677,-.4652,1.2099;-.6675,1.2806,-.2021;-1.4538,.0002,0;-.6671,-1.9023,-.887;-.667,-.4696,-2.0458;-.667,-1.5368,1.4295;-.6667,.1831,2.091;-.6665,2.0065,.6162;-.6666,1.7194,-1.2041;2.9541,-.0003,.0001;2.9422,-1.0754,.1736;2.9423,.3871,-1.0176;2.9424,.6874,.8446; 0.000000 1.505521 0.000000 1.505527 2.245316 0.000000 1.505520 2.245335 2.245345 0.000000 1.551632 1.516045 1.516049 1.516051 0.000000 2.233933 1.093870 2.542074 3.255740 2.241645 0.000000 2.233937 1.093872 3.255732 2.542115 2.241652 1.842733 0.000000 2.233928 2.542062 1.093864 3.255738 2.241638 2.345133 3.635503 0.000000 2.233946 3.255730 1.093868 2.542137 2.241659 3.635510 4.187932 1.842724 0.000000 2.233922 3.255733 2.542098 1.093872 2.241641 4.187912 3.635554 3.635529 2.345212 0.000000 2.233924 2.542102 3.255741 1.093865 2.241648 3.635540 2.345203 4.187910 3.635569 1.842748 0.000000 2.856221 3.846909 3.846745 3.846739 4.407853 4.185445 4.185446 4.185284 4.185168 4.185150 4.185272 0.000000 3.045818 3.807428 3.805023 4.326901 4.529003 3.851762 4.280069 3.849276 4.276076 4.766274 4.767850 1.089124 0.000000 3.045642 3.805059 4.326720 3.807108 4.528840 4.276233 3.849361 4.766207 4.767575 4.279635 3.851467 1.088990 1.886203 0.000000 3.045879 4.327063 3.807248 3.805115 4.529009 4.767969 4.766585 4.279857 3.851455 3.849239 4.276314 1.089083 1.886175 1.886242 0.000000 5.5704576 2.2922704 2.2922613 Grimme-D2 -0.0066535105 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 0 forward 72.0642 0 2 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1321,-.0001,0;-.6469,-.8118,-1.0037;-.6469,-.4633,1.205;-.6465,1.2753,-.2012;-1.4525,.0002,0;-.6455,-1.8999,-.8853;-.6452,-.4687,-2.0431;-.6454,-1.535,1.4273;-.6451,.1832,2.088;-.6447,2.0037,.6157;-.6448,1.7167,-1.2027;2.5545,-.0001,0;2.7026,-1.0667,.1743;2.7027,.3822,-1.0108;2.7026,.6841,.8365; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1321,-.0001,0;-.6469,-.8118,-1.0038;-.6468,-.4633,1.205;-.6465,1.2753,-.2012;-1.4525,.0002,0;-.6455,-1.8999,-.8853;-.6452,-.4687,-2.043;-.6454,-1.535,1.4273;-.6451,.1832,2.088;-.6447,2.0037,.6157;-.6448,1.7167,-1.2027;2.5545,-.0001,0;2.7026,-1.0667,.1743;2.7027,.3823,-1.0108;2.7026,.6841,.8365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0066683766 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1887,-.0001,0;-.5931,-.8115,-1.0033;-.593,-.4632,1.2045;-.5926,1.2747,-.2011;-1.3997,.0002,0;-.5917,-1.8996,-.8851;-.5915,-.4687,-2.0428;-.5916,-1.5348,1.4271;-.5913,.1832,2.0878;-.5909,2.0034,.6156;-.591,1.7165,-1.2025;2.5947,-.0001,0;2.7502,-1.0659,.1742;2.7502,.382,-1.01;2.75,.6836,.8359; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0066826106 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.194,-.0001,0;-.5912,-.8111,-1.0028;-.5911,-.4629,1.2039;-.5908,1.2741,-.201;-1.399,.0002,0;-.5899,-1.8994,-.885;-.5897,-.4684,-2.0424;-.5898,-1.5346,1.4269;-.5895,.1832,2.0875;-.5892,2.003,.6156;-.5893,1.7162,-1.2024;2.5833,-.0001,0;2.746,-1.0651,.1738;2.7455,.3819,-1.0092;2.7457,.6829,.8353; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0066964928 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1993,-.0001,0;-.5892,-.8107,-1.0023;-.5892,-.4627,1.2033;-.5889,1.2735,-.2009;-1.3984,.0002,0;-.5881,-1.8991,-.8849;-.5879,-.4683,-2.0421;-.5881,-1.5343,1.4267;-.5878,.1832,2.0872;-.5874,2.0027,.6155;-.5875,1.7159,-1.2022;2.5719,-.0001,0;2.7417,-1.0642,.1736;2.7413,.3816,-1.0083;2.7415,.6823,.8347; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067098537 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2049,-.0001,0;-.5874,-.8103,-1.0018;-.5873,-.4624,1.2026;-.587,1.2728,-.2008;-1.3981,.0002,0;-.5864,-1.8988,-.8848;-.5862,-.4683,-2.0418;-.5864,-1.5341,1.4265;-.5861,.1831,2.0868;-.5857,2.0024,.6154;-.5858,1.7157,-1.202;2.5605,-.0001,0;2.7375,-1.0632,.1733;2.7371,.3813,-1.0074;2.7373,.6816,.834; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067225274 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2109,-.0001,0;-.5856,-.8098,-1.0012;-.5856,-.4622,1.202;-.5853,1.2721,-.2007;-1.3979,.0002,0;-.5848,-1.8985,-.8847;-.5846,-.4682,-2.0415;-.5848,-1.5338,1.4262;-.5845,.1831,2.0865;-.5841,2.0021,.6152;-.5842,1.7154,-1.2018;2.5493,-.0001,0;2.7335,-1.0623,.1731;2.7331,.381,-1.0065;2.7333,.681,.8332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067345060 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2171,-.0001,0;-.5839,-.8093,-1.0007;-.5839,-.4619,1.2013;-.5836,1.2713,-.2006;-1.3979,.0002,0;-.5833,-1.8982,-.8845;-.5831,-.4682,-2.0412;-.5832,-1.5336,1.426;-.583,.183,2.0862;-.5826,2.0018,.6151;-.5827,1.7152,-1.2016;2.5382,-.0001,0;2.7297,-1.0612,.1729;2.7292,.3807,-1.0055;2.7295,.6803,.8324; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067458265 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2236,-.0001,0;-.5823,-.8088,-1;-.5823,-.4616,1.2005;-.582,1.2705,-.2005;-1.398,.0002,0;-.5819,-1.8978,-.8844;-.5816,-.4681,-2.0408;-.5818,-1.5333,1.4258;-.5815,.183,2.0858;-.5812,2.0015,.615;-.5813,1.7149,-1.2014;2.5272,-.0001,0;2.7259,-1.0602,.1727;2.7255,.3803,-1.0045;2.7258,.6796,.8316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067565236 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2304,-.0001,0;-.5808,-.8083,-.9994;-.5807,-.4613,1.1997;-.5804,1.2697,-.2003;-1.3983,.0002,0;-.5806,-1.8975,-.8843;-.5803,-.4681,-2.0404;-.5805,-1.533,1.4256;-.5802,.1829,2.0855;-.5799,2.0012,.6149;-.5799,1.7146,-1.2011;2.5163,-.0001,0;2.7223,-1.0591,.1725;2.7219,.3799,-1.0034;2.7222,.6788,.8307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067666189 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2374,-.0001,0;-.5793,-.8077,-.9987;-.5792,-.461,1.1989;-.5789,1.2688,-.2002;-1.3988,.0002,0;-.5793,-1.8971,-.8842;-.579,-.468,-2.0401;-.5792,-1.5327,1.4254;-.5789,.1828,2.0851;-.5786,2.0008,.6147;-.5786,1.7143,-1.2009;2.5056,-.0001,0;2.7189,-1.0579,.1723;2.7185,.3795,-1.0023;2.7187,.6781,.8299; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067761563 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2446,-.0001,0;-.5778,-.8072,-.998;-.5778,-.4607,1.1981;-.5775,1.2679,-.2001;-1.3994,.0002,0;-.5781,-1.8968,-.8841;-.5778,-.468,-2.0397;-.578,-1.5324,1.4252;-.5777,.1827,2.0848;-.5774,2.0005,.6145;-.5775,1.7141,-1.2006;2.4949,-.0001,0;2.7155,-1.0568,.1721;2.7151,.3791,-1.0012;2.7153,.6773,.8289; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067852021 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2519,-.0001,0;-.5765,-.8066,-.9973;-.5764,-.4603,1.1972;-.5761,1.267,-.1999;-1.4001,.0002,0;-.577,-1.8964,-.884;-.5767,-.468,-2.0394;-.5769,-1.5321,1.425;-.5766,.1827,2.0844;-.5763,2.0002,.6144;-.5763,1.7138,-1.2004;2.4844,-.0001,0;2.7121,-1.0556,.1719;2.7118,.3787,-1.0001;2.712,.6765,.828; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0067938308 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2595,-.0001,0;-.5751,-.806,-.9966;-.5751,-.46,1.1964;-.5748,1.2661,-.1998;-1.4009,.0002,0;-.5759,-1.8961,-.8839;-.5756,-.468,-2.039;-.5758,-1.5318,1.4248;-.5755,.1826,2.0841;-.5752,1.9998,.6142;-.5753,1.7136,-1.2001;2.474,-.0001,0;2.7088,-1.0543,.1717;2.7085,.3783,-.9989;2.7087,.6757,.8271; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068021125 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2671,-.0001,0;-.5738,-.8054,-.9958;-.5738,-.4597,1.1955;-.5735,1.2652,-.1996;-1.4018,.0002,0;-.5749,-1.8957,-.8838;-.5746,-.468,-2.0386;-.5748,-1.5315,1.4246;-.5745,.1824,2.0837;-.5742,1.9995,.614;-.5742,1.7133,-1.1998;2.4636,-.0001,0;2.7054,-1.0531,.1715;2.7052,.3778,-.9978;2.7053,.6749,.8261; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068101091 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2748,-.0001,0;-.5725,-.8048,-.9951;-.5725,-.4593,1.1946;-.5722,1.2642,-.1995;-1.4027,.0002,0;-.5739,-1.8954,-.8838;-.5736,-.468,-2.0383;-.5738,-1.5312,1.4244;-.5735,.1823,2.0834;-.5732,1.9992,.6138;-.5732,1.7131,-1.1996;2.4533,-.0001,0;2.702,-1.0519,.1713;2.7018,.3774,-.9966;2.7019,.6741,.8251; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068178764 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2826,-.0001,0;-.5713,-.8042,-.9944;-.5712,-.459,1.1937;-.5709,1.2633,-.1993;-1.4036,.0002,0;-.5729,-1.895,-.8837;-.5727,-.468,-2.0379;-.5728,-1.5308,1.4243;-.5726,.1822,2.083;-.5723,1.9989,.6136;-.5723,1.7128,-1.1993;2.4431,-.0001,0;2.6985,-1.0506,.1711;2.6983,.3769,-.9954;2.6985,.6733,.8241; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068254679 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2904,-.0001,0;-.57,-.8036,-.9936;-.57,-.4586,1.1928;-.5697,1.2623,-.1992;-1.4045,.0002,0;-.572,-1.8946,-.8836;-.5717,-.468,-2.0375;-.5719,-1.5305,1.4241;-.5716,.1821,2.0827;-.5713,1.9986,.6134;-.5714,1.7126,-1.199;2.4329,-.0001,0;2.6949,-1.0493,.1709;2.6947,.3765,-.9941;2.6949,.6725,.8232; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068329346 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2982,-.0001,0;-.5688,-.803,-.9929;-.5687,-.4583,1.1919;-.5684,1.2614,-.199;-1.4054,.0002,0;-.5711,-1.8943,-.8836;-.5708,-.468,-2.0372;-.571,-1.5302,1.4239;-.5707,.1819,2.0824;-.5704,1.9983,.6132;-.5704,1.7124,-1.1987;2.4227,-.0001,0;2.6912,-1.048,.1706;2.691,.376,-.9929;2.6911,.6717,.8222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068403256 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.306,-.0001,0;-.5675,-.8024,-.9921;-.5675,-.4579,1.191;-.5672,1.2604,-.1989;-1.4062,.0002,0;-.5701,-1.8939,-.8836;-.5699,-.4681,-2.0368;-.5701,-1.5299,1.4238;-.5698,.1818,2.082;-.5695,1.998,.613;-.5695,1.7122,-1.1984;2.4125,-.0001,0;2.6873,-1.0468,.1704;2.6872,.3756,-.9917;2.6873,.6708,.8212; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068476867 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3138,-.0001,0;-.5663,-.8018,-.9914;-.5662,-.4576,1.1901;-.5659,1.2595,-.1987;-1.407,.0002,0;-.5692,-1.8936,-.8835;-.569,-.4681,-2.0365;-.5692,-1.5295,1.4236;-.5689,.1817,2.0817;-.5686,1.9977,.6128;-.5686,1.712,-1.1981;2.4022,-.0001,0;2.6833,-1.0455,.1702;2.6831,.3751,-.9905;2.6832,.67,.8202; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068550616 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3215,-.0001,0;-.565,-.8012,-.9906;-.5649,-.4573,1.1892;-.5646,1.2585,-.1986;-1.4077,.0002,0;-.5683,-1.8932,-.8835;-.5681,-.4681,-2.0361;-.5683,-1.5292,1.4235;-.568,.1815,2.0814;-.5677,1.9974,.6126;-.5677,1.7118,-1.1979;2.392,-.0001,0;2.679,-1.0442,.17;2.6789,.3747,-.9893;2.679,.6692,.8192; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068624904 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3291,-.0001,0;-.5637,-.8006,-.9899;-.5636,-.4569,1.1883;-.5633,1.2576,-.1984;-1.4084,.0002,0;-.5674,-1.8929,-.8835;-.5672,-.4682,-2.0358;-.5673,-1.5289,1.4234;-.5671,.1813,2.081;-.5668,1.9972,.6124;-.5668,1.7116,-1.1976;2.3818,-.0001,0;2.6746,-1.0429,.1698;2.6745,.3742,-.9881;2.6745,.6683,.8182; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068700105 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3367,-.0001,0;-.5623,-.8,-.9891;-.5623,-.4566,1.1874;-.562,1.2566,-.1983;-1.4089,.0002,0;-.5665,-1.8925,-.8834;-.5662,-.4682,-2.0354;-.5664,-1.5285,1.4232;-.5662,.1812,2.0807;-.5659,1.9969,.6122;-.5659,1.7114,-1.1973;2.3715,-.0001,0;2.6699,-1.0417,.1696;2.6698,.3738,-.9869;2.6699,.6675,.8172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068776565 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3441,-.0001,0;-.561,-.7994,-.9884;-.5609,-.4562,1.1865;-.5606,1.2557,-.1981;-1.4094,.0002,0;-.5656,-1.8921,-.8834;-.5653,-.4683,-2.035;-.5655,-1.5282,1.4231;-.5652,.181,2.0804;-.5649,1.9966,.6119;-.565,1.7112,-1.197;2.3611,-.0001,0;2.665,-1.0404,.1694;2.6649,.3733,-.9857;2.665,.6667,.8162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068854609 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3515,-.0001,0;-.5596,-.7988,-.9876;-.5595,-.4559,1.1856;-.5592,1.2548,-.198;-1.4097,.0002,0;-.5646,-1.8918,-.8834;-.5643,-.4683,-2.0347;-.5645,-1.5279,1.423;-.5643,.1809,2.0801;-.5639,1.9963,.6117;-.564,1.711,-1.1967;2.3507,-.0001,0;2.6599,-1.0392,.1692;2.6598,.3729,-.9845;2.6599,.6659,.8152; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0068934536 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3587,-.0001,0;-.5581,-.7982,-.9869;-.5581,-.4555,1.1847;-.5578,1.2538,-.1978;-1.4099,.0002,0;-.5636,-1.8914,-.8834;-.5634,-.4684,-2.0343;-.5635,-1.5275,1.4228;-.5633,.1807,2.0797;-.563,1.996,.6115;-.563,1.7108,-1.1964;2.3403,-.0001,0;2.6545,-1.038,.169;2.6545,.3724,-.9834;2.6545,.6651,.8143; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0069016630 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3657,-.0001,0;-.5567,-.7976,-.9862;-.5566,-.4552,1.1839;-.5563,1.2529,-.1977;-1.41,.0002,0;-.5626,-1.891,-.8833;-.5623,-.4684,-2.034;-.5625,-1.5272,1.4227;-.5622,.1806,2.0794;-.5619,1.9957,.6113;-.562,1.7106,-1.1961;2.3298,-.0001,0;2.6489,-1.0368,.1688;2.6489,.372,-.9822;2.6489,.6644,.8134; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0069101157 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3726,-.0001,0;-.5551,-.797,-.9855;-.5551,-.4549,1.183;-.5548,1.252,-.1975;-1.41,.0002,0;-.5615,-1.8907,-.8833;-.5613,-.4685,-2.0336;-.5614,-1.5269,1.4225;-.5612,.1804,2.0791;-.5609,1.9954,.6111;-.5609,1.7103,-1.1958;2.3193,-.0001,0;2.6431,-1.0356,.1686;2.643,.3716,-.9811;2.6431,.6636,.8124; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0069188371 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3794,-.0001,0;-.5536,-.7965,-.9848;-.5535,-.4546,1.1822;-.5532,1.2511,-.1974;-1.4099,.0002,0;-.5604,-1.8903,-.8833;-.5602,-.4685,-2.0332;-.5603,-1.5265,1.4224;-.5601,.1803,2.0787;-.5598,1.9951,.6108;-.5598,1.7101,-1.1955;2.3087,-.0001,0;2.637,-1.0345,.1684;2.637,.3712,-.98;2.637,.6629,.8115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0069278520 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.386,-.0001,0;-.552,-.7959,-.9841;-.5519,-.4542,1.1814;-.5516,1.2503,-.1973;-1.4097,.0002,0;-.5593,-1.89,-.8832;-.559,-.4685,-2.0329;-.5592,-1.5262,1.4222;-.559,.1801,2.0784;-.5586,1.9948,.6106;-.5587,1.7099,-1.1952;2.298,-.0001,0;2.6307,-1.0334,.1682;2.6307,.3708,-.9789;2.6307,.6622,.8107; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0069371843 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.3924,-.0001,0;-.5503,-.7954,-.9834;-.5503,-.4539,1.1805;-.55,1.2494,-.1971;-1.4093,.0001,0;-.5581,-1.8896,-.8832;-.5579,-.4686,-2.0325;-.558,-1.5259,1.4221;-.5578,.18,2.0781;-.5575,1.9945,.6104;-.5575,1.7097,-1.1949;2.2873,-.0001,0;2.6242,-1.0323,.168;2.6242,.3704,-.9779;2.6242,.6614,.8098; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0066384159 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1793,-.0001,0;-.5971,-.8122,-1.0042;-.597,-.4635,1.2055;-.5967,1.2758,-.2013;-1.4015,.0002,0;-.5955,-1.9001,-.8854;-.5953,-.4688,-2.0433;-.5955,-1.5352,1.4275;-.5951,.1832,2.0883;-.5948,2.0039,.6157;-.5949,1.717,-1.2028;2.6179,-.0001,0;2.7587,-1.0676,.1744;2.7588,.3825,-1.0116;2.7589,.6846,.8371; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0066223766 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1752,-.0001,0;-.5993,-.8124,-1.0044;-.5992,-.4636,1.2058;-.5989,1.2761,-.2014;-1.4027,.0002,0;-.5976,-1.9002,-.8855;-.5974,-.4686,-2.0434;-.5975,-1.5353,1.4276;-.5973,.1833,2.0885;-.5969,2.004,.6158;-.597,1.717,-1.2029;2.6296,-.0002,0;2.7634,-1.0684,.1742;2.7632,.383,-1.0123;2.7634,.6849,.8379; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0066058140 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1711,-.0001,0;-.6015,-.8126,-1.0048;-.6014,-.4638,1.2062;-.6011,1.2765,-.2014;-1.4039,.0002,0;-.5997,-1.9004,-.8856;-.5995,-.4687,-2.0436;-.5997,-1.5354,1.4277;-.5994,.1833,2.0887;-.5991,2.0042,.6159;-.5991,1.7172,-1.203;2.6413,-.0002,0;2.7681,-1.0691,.1743;2.7681,.3833,-1.0129;2.7683,.6853,.8385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0065885428 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1673,-.0001,0;-.6037,-.8129,-1.005;-.6036,-.4639,1.2065;-.6034,1.2769,-.2015;-1.4053,.0002,0;-.6019,-1.9006,-.8857;-.6017,-.4688,-2.0438;-.6019,-1.5356,1.4279;-.6016,.1833,2.0889;-.6013,2.0044,.6159;-.6013,1.7174,-1.2031;2.6531,-.0002,0;2.7732,-1.0697,.1743;2.7733,.3836,-1.0135;2.7734,.6856,.839; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0065710031 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1636,-.0001,0;-.606,-.8131,-1.0053;-.6059,-.464,1.2068;-.6056,1.2772,-.2015;-1.4067,.0002,0;-.6041,-1.9007,-.8858;-.6039,-.4688,-2.044;-.6041,-1.5357,1.428;-.6038,.1833,2.0891;-.6035,2.0046,.616;-.6035,1.7176,-1.2032;2.6648,-.0002,0;2.7784,-1.0704,.1744;2.7785,.3839,-1.014;2.7785,.6859,.8395; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0065529627 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1601,-.0001,0;-.6083,-.8133,-1.0055;-.6082,-.4642,1.2071;-.6079,1.2775,-.2016;-1.4082,.0002,0;-.6064,-1.9009,-.8859;-.6062,-.4689,-2.0441;-.6064,-1.5358,1.4281;-.6061,.1833,2.0892;-.6058,2.0048,.616;-.6058,1.7177,-1.2033;2.6765,-.0002,0;2.7837,-1.0709,.1744;2.7839,.3841,-1.0145;2.7838,.6862,.84; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0065345649 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1568,-.0001,0;-.6106,-.8134,-1.0058;-.6106,-.4643,1.2074;-.6103,1.2778,-.2016;-1.4097,.0002,0;-.6088,-1.901,-.8859;-.6085,-.4689,-2.0443;-.6087,-1.5359,1.4282;-.6085,.1833,2.0894;-.6081,2.0049,.616;-.6082,1.7178,-1.2034;2.6882,-.0002,0;2.7891,-1.0714,.1745;2.7894,.3843,-1.0149;2.7892,.6865,.8404; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0065157729 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1536,-.0001,0;-.613,-.8136,-1.006;-.6129,-.4643,1.2076;-.6127,1.2781,-.2017;-1.4113,.0002,0;-.6112,-1.9011,-.886;-.6109,-.469,-2.0444;-.6111,-1.536,1.4283;-.6108,.1833,2.0895;-.6105,2.005,.616;-.6106,1.718,-1.2034;2.6999,-.0002,0;2.7946,-1.0719,.1745;2.795,.3845,-1.0153;2.7947,.6868,.8408; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0064969181 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1505,-.0001,0;-.6154,-.8137,-1.0061;-.6153,-.4644,1.2078;-.615,1.2783,-.2017;-1.4129,.0002,0;-.6135,-1.9012,-.8861;-.6133,-.469,-2.0445;-.6135,-1.536,1.4284;-.6132,.1833,2.0896;-.6129,2.0052,.6161;-.613,1.7181,-1.2035;2.7117,-.0002,0;2.8001,-1.0724,.1745;2.8006,.3847,-1.0158;2.8002,.687,.8412; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0064780316 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1474,-.0001,0;-.6178,-.8139,-1.0063;-.6177,-.4645,1.2081;-.6174,1.2785,-.2017;-1.4146,.0002,0;-.6159,-1.9013,-.8862;-.6157,-.4691,-2.0446;-.6159,-1.5361,1.4285;-.6156,.1833,2.0898;-.6153,2.0053,.6161;-.6154,1.7182,-1.2036;2.7234,-.0002,0;2.8054,-1.0728,.1746;2.8061,.3849,-1.0161;2.8056,.6872,.8416; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0064592259 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1444,-.0001,0;-.6201,-.814,-1.0065;-.6201,-.4646,1.2083;-.6198,1.2787,-.2018;-1.4163,.0002,0;-.6183,-1.9014,-.8862;-.6181,-.4691,-2.0447;-.6182,-1.5362,1.4286;-.618,.1832,2.0899;-.6177,2.0054,.6161;-.6177,1.7183,-1.2036;2.7352,-.0002,0;2.8107,-1.0732,.1746;2.8115,.3851,-1.0165;2.8108,.6874,.842; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0064401974 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1414,-.0001,0;-.6225,-.8141,-1.0066;-.6225,-.4647,1.2084;-.6222,1.2789,-.2018;-1.418,.0002,0;-.6207,-1.9015,-.8863;-.6205,-.4691,-2.0448;-.6207,-1.5363,1.4287;-.6204,.1832,2.09;-.6201,2.0055,.6161;-.6202,1.7184,-1.2037;2.7469,-.0002,0;2.8159,-1.0736,.1746;2.8168,.3852,-1.0168;2.8161,.6876,.8423; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0064208678 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1386,-.0001,0;-.625,-.8143,-1.0068;-.6249,-.4647,1.2086;-.6247,1.2791,-.2018;-1.4198,.0002,0;-.6232,-1.9016,-.8863;-.623,-.4692,-2.0449;-.6231,-1.5363,1.4288;-.6229,.1832,2.0901;-.6226,2.0056,.6161;-.6226,1.7185,-1.2037;2.7587,-.0002,0;2.8213,-1.0739,.1746;2.8224,.3854,-1.0171;2.8216,.6878,.8426; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0064010713 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1359,-.0001,0;-.6275,-.8143,-1.0069;-.6274,-.4648,1.2087;-.6271,1.2793,-.2018;-1.4216,.0002,0;-.6257,-1.9017,-.8864;-.6255,-.4692,-2.045;-.6256,-1.5364,1.4289;-.6254,.1832,2.0902;-.6251,2.0057,.6162;-.6251,1.7186,-1.2038;2.7704,-.0002,0;2.827,-1.0742,.1746;2.8282,.3855,-1.0173;2.8273,.6879,.8428; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0063812780 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1333,-.0001,0;-.6299,-.8144,-1.007;-.6299,-.4648,1.2089;-.6296,1.2794,-.2019;-1.4234,.0002,0;-.6282,-1.9018,-.8864;-.628,-.4692,-2.0451;-.6281,-1.5364,1.4289;-.6279,.1832,2.0903;-.6276,2.0058,.6162;-.6276,1.7187,-1.2038;2.7822,-.0002,0;2.8327,-1.0745,.1746;2.8339,.3857,-1.0176;2.833,.688,.8431; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0063612906 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1306,-.0001,0;-.6324,-.8145,-1.0071;-.6323,-.4649,1.209;-.6321,1.2796,-.2019;-1.4253,.0002,0;-.6307,-1.9018,-.8865;-.6305,-.4693,-2.0452;-.6306,-1.5365,1.429;-.6304,.1832,2.0903;-.6301,2.0059,.6162;-.6302,1.7187,-1.2038;2.7939,-.0002,0;2.8386,-1.0747,.1746;2.8398,.3858,-1.0177;2.8387,.6881,.8433; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0063413294 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.128,-.0001,0;-.6349,-.8146,-1.0072;-.6348,-.4649,1.2091;-.6346,1.2797,-.2019;-1.4271,.0002,0;-.6332,-1.9019,-.8865;-.633,-.4693,-2.0453;-.6331,-1.5365,1.429;-.6329,.1832,2.0904;-.6326,2.0059,.6162;-.6327,1.7188,-1.2039;2.8056,-.0002,0;2.8444,-1.0749,.1746;2.8456,.3859,-1.0179;2.8444,.6882,.8435; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0063205074 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1256,-.0001,0;-.6374,-.8147,-1.0073;-.6374,-.465,1.2092;-.6371,1.2798,-.2019;-1.4291,.0002,0;-.6358,-1.9019,-.8866;-.6356,-.4693,-2.0453;-.6358,-1.5366,1.4291;-.6355,.1832,2.0905;-.6352,2.006,.6162;-.6353,1.7189,-1.2039;2.8172,-.0002,0;2.8508,-1.075,.1746;2.852,.386,-1.018;2.8507,.6882,.8436; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0063000890 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1231,0,0;-.6399,-.8148,-1.0074;-.6399,-.465,1.2093;-.6396,1.2799,-.2019;-1.4309,.0002,0;-.6383,-1.902,-.8866;-.6381,-.4693,-2.0454;-.6383,-1.5366,1.4291;-.638,.1832,2.0905;-.6377,2.0061,.6162;-.6378,1.7189,-1.2039;2.8289,-.0003,0;2.857,-1.0753,.1745;2.8582,.3862,-1.0182;2.8569,.6883,.8439; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0062780511 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1209,0,0;-.6425,-.8148,-1.0075;-.6424,-.465,1.2094;-.6422,1.28,-.202;-1.433,.0002,0;-.6411,-1.902,-.8867;-.6409,-.4694,-2.0454;-.641,-1.5366,1.4292;-.6408,.1832,2.0906;-.6405,2.0061,.6162;-.6406,1.719,-1.2039;2.8404,-.0003,.0001;2.8643,-1.0753,.1745;2.8654,.3862,-1.0181;2.8641,.6882,.8439; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0062582715 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1181,0,0;-.645,-.8149,-1.0076;-.6449,-.4651,1.2095;-.6447,1.2801,-.202;-1.4347,.0002,0;-.6434,-1.9021,-.8867;-.6432,-.4694,-2.0455;-.6433,-1.5367,1.4292;-.6431,.1832,2.0907;-.6428,2.0062,.6162;-.6429,1.719,-1.204;2.8521,-.0003,.0001;2.8701,-1.0757,.1745;2.8713,.3864,-1.0184;2.87,.6884,.8443; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0062329636 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1167,0,0;-.6477,-.8148,-1.0075;-.6476,-.465,1.2095;-.6473,1.2801,-.202;-1.4371,.0002,0;-.6466,-1.9021,-.8867;-.6465,-.4694,-2.0455;-.6466,-1.5367,1.4293;-.6463,.1832,2.0907;-.6461,2.0062,.6162;-.6461,1.7191,-1.2039;2.8631,-.0003,.0001;2.8799,-1.0751,.1743;2.8809,.3863,-1.0178;2.8796,.6879,.8438; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0062158973 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1127,0,0;-.65,-.815,-1.0078;-.6499,-.4652,1.2098;-.6496,1.2804,-.202;-1.4384,.0002,0;-.6484,-1.9022,-.8868;-.6482,-.4694,-2.0456;-.6483,-1.5368,1.4293;-.648,.1832,2.0908;-.6478,2.0063,.6162;-.6478,1.7192,-1.204;2.8751,-.0003,.0001;2.8843,-1.0762,.1744;2.8851,.3868,-1.0188;2.8839,.6886,.8448; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0062129373 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1137,0,0;-.6501,-.815,-1.0077;-.65,-.4651,1.2097;-.6497,1.2803,-.202;-1.4389,.0002,0;-.6489,-1.9022,-.8868;-.6487,-.4694,-2.0456;-.6488,-1.5367,1.4293;-.6485,.1832,2.0908;-.6483,2.0063,.6162;-.6483,1.7191,-1.204;2.8748,-.0003,.0001;2.8862,-1.0754,.1742;2.887,.3865,-1.0181;2.8858,.6881,.8442; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0061903002 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1117,0,0;-.6526,-.815,-1.0077;-.6525,-.4651,1.2097;-.6523,1.2803,-.202;-1.4412,.0002,0;-.6516,-1.9022,-.8868;-.6515,-.4695,-2.0456;-.6515,-1.5367,1.4294;-.6513,.1831,2.0908;-.651,2.0064,.6162;-.6511,1.7192,-1.204;2.886,-.0003,.0001;2.8944,-1.0753,.1741;2.8949,.3865,-1.0179;2.8938,.6879,.8441; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0061711418 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1084,0,0;-.6551,-.8151,-1.0079;-.655,-.4652,1.2098;-.6547,1.2805,-.202;-1.4428,.0002,0;-.6537,-1.9022,-.8868;-.6535,-.4695,-2.0457;-.6536,-1.5368,1.4294;-.6533,.1832,2.0908;-.6531,2.0064,.6162;-.6532,1.7192,-1.204;2.8979,-.0003,.0001;2.9,-1.076,.1742;2.9004,.3868,-1.0185;2.8995,.6882,.8447; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0061464596 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.107,0,0;-.6577,-.815,-1.0078;-.6576,-.4652,1.2098;-.6574,1.2804,-.202;-1.4453,.0002,0;-.6568,-1.9022,-.8869;-.6566,-.4695,-2.0457;-.6567,-1.5368,1.4294;-.6564,.1831,2.0908;-.6562,2.0064,.6162;-.6563,1.7192,-1.204;2.9089,-.0003,.0001;2.9096,-1.0754,.174;2.9098,.3867,-1.0179;2.9091,.6878,.8443; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0061277687 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1035,0,0;-.6601,-.8152,-1.008;-.66,-.4653,1.21;-.6598,1.2806,-.2021;-1.4467,.0002,0;-.6588,-1.9023,-.8869;-.6586,-.4695,-2.0458;-.6587,-1.5368,1.4295;-.6584,.1831,2.0909;-.6582,2.0065,.6162;-.6583,1.7193,-1.2041;2.9208,-.0003,.0001;2.915,-1.0762,.174;2.9151,.3871,-1.0186;2.9147,.6882,.845; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0061015505 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1026,-.0001,-.0001;-.6628,-.8151,-1.0079;-.6627,-.4652,1.2098;-.6625,1.2805,-.202;-1.4495,.0002,0;-.6621,-1.9023,-.8869;-.6619,-.4695,-2.0457;-.662,-1.5368,1.4295;-.6617,.1831,2.0909;-.6615,2.0065,.6162;-.6616,1.7193,-1.204;2.9315,-.0003,.0001;2.9259,-1.0753,.1738;2.9259,.3869,-1.0177;2.9258,.6875,.8444; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0060832462 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.0987,-.0001,0;-.6651,-.8153,-1.0081;-.665,-.4653,1.2101;-.6648,1.2808,-.2021;-1.4508,.0002,0;-.6639,-1.9024,-.8869;-.6637,-.4695,-2.0458;-.6638,-1.5369,1.4295;-.6635,.1831,2.091;-.6633,2.0066,.6162;-.6634,1.7194,-1.2041;2.9434,-.0003,.0001;2.9314,-1.0762,.1738;2.931,.3873,-1.0186;2.9312,.6881,.8451; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 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 -0.0060571434 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.0979,0,-.0001;-.6679,-.8152,-1.008;-.6677,-.4652,1.2099;-.6675,1.2806,-.2021;-1.4538,.0002,0;-.6671,-1.9023,-.887;-.667,-.4696,-2.0458;-.667,-1.5368,1.4295;-.6667,.1831,2.091;-.6665,2.0065,.6162;-.6666,1.7194,-1.2041;2.9541,-.0003,.0001;2.9422,-1.0754,.1736;2.9423,.3871,-1.0176;2.9424,.6874,.8446; 1 open 1 0 1 -233.546996747822 -233.569494692124 -0.022497944302 -233.592062340114 -0.022567647990 -233.596864063222 -0.004801723108 -233.597452775930 -0.000588712708 -233.597789750990 -0.000336975059 -233.597825004471 -0.000035253481 -233.597828963564 -0.000003959094 -233.597830593767 -0.000001630203 -233.597831368539 -0.000000774773 -233.597842079102 -0.000010710562 -233.597842248601 -0.000000169500 -233.597842265639 -0.000000017038 -233.597842271615 -0.000000005976 -233.597842275602 -0.000000003987 -233.597842277508 -0.000000001906 -233.597842278352 -0.000000000844 -233.597842278512 -0.000000000160 -233.597842278547 -0.000000000034 -233.597842278548 -0.000000000002 -233.597842279 20 0.7782 2.308072668538e+02 -9.848932244099e+02 2.974692330211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7782 Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111 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. 4429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=148292569. 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= 8385 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 9.98D-15 2.08D-09 XBig12= 1.96D-01 1.67D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.98D-15 2.08D-09 XBig12= 2.43D-02 5.71D-02. 42 vectors produced by pass 2 Test12= 9.98D-15 2.08D-09 XBig12= 1.08D-03 1.28D-02. 42 vectors produced by pass 3 Test12= 9.98D-15 2.08D-09 XBig12= 1.52D-05 9.19D-04. 42 vectors produced by pass 4 Test12= 9.98D-15 2.08D-09 XBig12= 2.31D-07 9.20D-05. 42 vectors produced by pass 5 Test12= 9.98D-15 2.08D-09 XBig12= 4.46D-09 1.30D-05. 41 vectors produced by pass 6 Test12= 9.98D-15 2.08D-09 XBig12= 4.49D-11 1.12D-06. 21 vectors produced by pass 7 Test12= 9.98D-15 2.08D-09 XBig12= 3.13D-13 9.91D-08. 2 vectors produced by pass 8 Test12= 9.98D-15 2.08D-09 XBig12= 2.83D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 316 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 89.489 -0.002 65.153 -0.000 -0.000 65.152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C H H H H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.02622 -0.00039 -0.00039 -0.00039 0.10561 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.26110 -0.01163 -0.01164 -0.01163 29.47118 -0.43716 -0.43642 -0.43599 118.72423 -0.49994 -0.50056 -0.50074 -0.50060 -0.50183 -0.50100 293.52368 -51.99507 -52.00808 -51.99631 10.51605 -0.15599 -0.15572 -0.15557 42.36376 -0.17839 -0.17861 -0.17868 -0.17863 -0.17906 -0.17877 104.73655 -18.55313 -18.55777 -18.55358 9.83053 -0.14582 -0.14557 -0.14543 39.60214 -0.16676 -0.16697 -0.16703 -0.16698 -0.16739 -0.16711 97.90896 -17.34369 -17.34803 -17.34410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.124604 0.029242 0.029248 0.029273 0.292480 0.001463 0.001463 0.001462 0.001464 0.001464 0.001464 0.969334 -0.003930 -0.003926 -0.003928 0.062303 -0.015258 -0.016885 -0.011739 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-0.518 1.309 2 C 13 1.0E-4 0.9333 0.359 -0.0124 -0.359 0.9333 0.9999 -0.0046 0.0115 -0.0177 -0.0116 0.0293 -2.371 -1.555 3.926 -0.846 -0.555 1.401 -0.791 -0.519 1.309 3 C 13 0.0 0.1558 0.9878 -0.012 0.9877 -0.1558 0.9999 0.0119 -0.0019 -0.0177 -0.0116 0.0293 -2.373 -1.556 3.929 -0.847 -0.555 1.402 -0.791 -0.519 1.311 4 C 13 2.0E-4 0.9346 0.3558 -0.0 -0.3558 0.9346 1.0 -2.0E-4 -0.0 -0.1462 -0.1462 0.2925 -19.624 -19.624 39.248 -7.002 -7.002 14.005 -6.546 -6.546 13.092 5 C 13 -0.1249 -0.2959 0.947 0.9762 0.1338 0.1706 -0.1772 0.9458 0.2722 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.287 0.574 -0.805 0.269 0.537 6 H 1 -0.1248 0.9879 -0.0917 0.9763 0.1388 0.1663 -0.177 0.0687 0.9818 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.805 0.269 0.537 7 H 1 0.125 0.5731 0.8099 0.9763 0.0745 -0.2033 -0.1769 0.8161 -0.5502 -0.0045 0.0015 0.003 -2.415 0.805 1.609 -0.862 0.287 0.574 -0.805 0.269 0.537 8 H 1 -0.1248 0.9681 -0.2171 0.9763 0.0808 -0.201 0.177 0.237 0.9552 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.806 0.269 0.537 9 H 1 -0.125 -0.4149 0.9013 0.9762 -0.2135 0.0371 0.177 0.8845 0.4317 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.806 0.269 0.537 10 H 1 0.125 0.6722 0.7297 0.9762 -0.2146 0.0305 0.1771 0.7086 -0.6831 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.806 0.269 0.537 11 H 1 0.0 0.9999 -0.0143 -0.0 0.0143 0.9999 1.0 -0.0 0.0 -0.4847 -0.4847 0.9693 -65.04 -65.036 130.075 -23.208 -23.206 46.414 -21.695 -21.694 43.388 12 C 13 -0.0 0.1613 0.9869 0.9794 0.1995 -0.0326 -0.2021 0.9665 -0.158 -0.0643 -0.0071 0.0715 -34.327 -3.81 38.137 -12.249 -1.36 13.608 -11.45 -1.271 12.721 13 H 1 0.0 0.9353 0.3538 0.9793 -0.0716 0.1891 -0.2022 -0.3465 0.916 -0.0643 -0.0071 0.0715 -34.328 -3.81 38.138 -12.249 -1.359 13.608 -11.451 -1.271 12.721 14 H 1 1.71161484e-01 -3.09409176e-05 -4.21088486e-06 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 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 0.000161505 0.000002647 0.000001237 -0.000031314 0.000009900 0.000032374 -0.000030807 0.000023036 -0.000029240 -0.000030055 -0.000029707 -0.000009551 -0.000050129 -0.000002988 0.000001422 0.000002309 0.000004585 0.000004623 0.000002981 0.000014911 0.000004556 0.000002994 0.000000764 -0.000008259 0.000002114 -0.000001033 -0.000008287 0.000002029 -0.000008712 0.000007270 0.000002661 -0.000011015 0.000003733 -0.000009302 -0.000001790 0.000003969 -0.000005569 -0.000003400 -0.000002129 -0.000010699 0.000000910 -0.000007372 -0.000008717 0.000001891 0.000005653 0.000161505 0.000028330 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -233.597797319190 -233.597830931185 -0.000033611995 -233.597838294866 -0.000007363681 -233.597840774258 -0.000002479392 -233.597842708167 -0.000001933908 -233.597843187321 -0.000000479154 -233.597855676589 -0.000012489268 -233.597855796271 -0.000000119682 -233.597855807863 -0.000000011592 -233.597855815293 -0.000000007430 -233.597855819808 -0.000000004515 -233.597855821975 -0.000000002168 -233.597855822696 -0.000000000720 -233.597855822796 -0.000000000101 -233.597855822803 -0.000000000007 -233.597855822804 -0.000000000001 -233.597855823 16 0.7804 2.308029911708e+02 -9.851488765272e+02 2.976023761914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.597825679155 -233.597864568764 -0.000038889609 -233.597873186035 -0.000008617271 -233.597876193366 -0.000003007331 -233.597878663996 -0.000002470630 -233.597879192817 -0.000000528821 -233.597895741523 -0.000016548706 -233.597895904197 -0.000000162674 -233.597895921613 -0.000000017416 -233.597895935468 -0.000000013855 -233.597895941843 -0.000000006375 -233.597895944212 -0.000000002369 -233.597895945062 -0.000000000850 -233.597895945245 -0.000000000183 -233.597895945278 -0.000000000033 -233.597895945278 0.000000000000 -233.597895945 16 0.7829 2.307981541178e+02 -9.853944335538e+02 2.977311473461e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7829 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.597884312268 -233.597926772523 -0.000042460256 -233.597936447780 -0.000009675257 -233.597939918871 -0.000003471092 -233.597942812322 -0.000002893451 -233.597943430622 -0.000000618300 -233.597966517989 -0.000023087367 -233.597966752654 -0.000000234665 -233.597966781388 -0.000000028734 -233.597966796436 -0.000000015047 -233.597966804018 -0.000000007582 -233.597966806748 -0.000000002730 -233.597966807699 -0.000000000951 -233.597966807973 -0.000000000274 -233.597966808040 -0.000000000068 -233.597966808043 -0.000000000003 -233.597966808046 -0.000000000003 -233.597966808 17 0.7854 2.307923467878e+02 -9.856259593512e+02 2.978536003393e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7854 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.597977097740 -233.598024195274 -0.000047097534 -233.598035242428 -0.000011047154 -233.598039311711 -0.000004069283 -233.598042812875 -0.000003501164 -233.598043537490 -0.000000724615 -233.598073726768 -0.000030189278 -233.598073960385 -0.000000233618 -233.598073987626 -0.000000027241 -233.598074004201 -0.000000016574 -233.598074011073 -0.000000006872 -233.598074013641 -0.000000002568 -233.598074014418 -0.000000000776 -233.598074014661 -0.000000000243 -233.598074014737 -0.000000000076 -233.598074014746 -0.000000000009 -233.598074014743 0.000000000004 -233.598074015 17 0.7881 2.307856606320e+02 -9.858456336611e+02 2.979708363896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7881 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598113076628 -233.598165488588 -0.000052411960 -233.598178087222 -0.000012598634 -233.598182853007 -0.000004765785 -233.598187075839 -0.000004222832 -233.598187915263 -0.000000839424 -233.598224412454 -0.000036497191 -233.598224583739 -0.000000171285 -233.598224599834 -0.000000016095 -233.598224616109 -0.000000016275 -233.598224620590 -0.000000004481 -233.598224622676 -0.000000002086 -233.598224623207 -0.000000000532 -233.598224623368 -0.000000000161 -233.598224623424 -0.000000000056 -233.598224623431 -0.000000000007 -233.598224623432 -0.000000000001 -233.598224623 17 0.7909 2.307779210879e+02 -9.860502710359e+02 2.980813988466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7909 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598302190071 -233.598359924535 -0.000057734464 -233.598374124947 -0.000014200413 -233.598379618087 -0.000005493140 -233.598384625941 -0.000005007853 -233.598385595762 -0.000000969821 -233.598426140960 -0.000040545198 -233.598426262646 -0.000000121686 -233.598426270220 -0.000000007574 -233.598426284952 -0.000000014733 -233.598426287086 -0.000000002134 -233.598426288436 -0.000000001350 -233.598426288854 -0.000000000418 -233.598426288956 -0.000000000102 -233.598426288981 -0.000000000026 -233.598426288988 -0.000000000007 -233.598426289 16 0.7937 2.307691177830e+02 -9.862398765521e+02 2.981852967893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598552915624 -233.598615817092 -0.000062901467 -233.598631591230 -0.000015774139 -233.598637786390 -0.000006195160 -233.598643573909 -0.000005787519 -233.598644664924 -0.000001091014 -233.598686947028 -0.000042282104 -233.598687061407 -0.000000114379 -233.598687066767 -0.000000005360 -233.598687082043 -0.000000015276 -233.598687083279 -0.000000001236 -233.598687084047 -0.000000000768 -233.598687084397 -0.000000000350 -233.598687084500 -0.000000000103 -233.598687084513 -0.000000000013 -233.598687084517 -0.000000000004 -233.598687085 16 0.7964 2.307592523578e+02 -9.864157268451e+02 2.982831491938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7964 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598873784015 -233.598941824431 -0.000068040416 -233.598959234143 -0.000017409712 -233.598966162033 -0.000006927890 -233.598972767510 -0.000006605477 -233.598973969447 -0.000001201937 -233.599015894941 -0.000041925495 -233.599016019198 -0.000000124257 -233.599016025389 -0.000000006190 -233.599016042705 -0.000000017316 -233.599016044020 -0.000000001315 -233.599016044684 -0.000000000663 -233.599016044965 -0.000000000281 -233.599016045062 -0.000000000098 -233.599016045084 -0.000000000021 -233.599016045085 -0.000000000002 -233.599016045 16 0.7990 2.307482801607e+02 -9.865782774632e+02 2.983751892638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7990 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599274372881 -233.599347592302 -0.000073219420 -233.599366647759 -0.000019055457 -233.599374295200 -0.000007647441 -233.599381683762 -0.000007388561 -233.599382963713 -0.000001279952 -233.599422987662 -0.000040023949 -233.599423112642 -0.000000124979 -233.599423119458 -0.000000006816 -233.599423137209 -0.000000017751 -233.599423138831 -0.000000001622 -233.599423139525 -0.000000000694 -233.599423139809 -0.000000000284 -233.599423139906 -0.000000000097 -233.599423139921 -0.000000000015 -233.599423139925 -0.000000000004 -233.599423140 16 0.8014 2.307361563786e+02 -9.867277821699e+02 2.984615445734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8014 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599763743714 -233.599841865178 -0.000078121464 -233.599862517348 -0.000020652170 -233.599870835138 -0.000008317789 -233.599878952605 -0.000008117467 -233.599880298910 -0.000001346306 -233.599918289984 -0.000037991074 -233.599918402976 -0.000000112992 -233.599918409182 -0.000000006206 -233.599918424730 -0.000000015548 -233.599918426584 -0.000000001853 -233.599918427376 -0.000000000793 -233.599918427696 -0.000000000319 -233.599918427800 -0.000000000105 -233.599918427809 -0.000000000008 -233.599918427814 -0.000000000005 -233.599918428 16 0.8033 2.307229137191e+02 -9.868656316968e+02 2.985428583088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8033 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.600350261827 -233.600432714181 -0.000082452354 -233.600454786840 -0.000022072659 -233.600463663058 -0.000008876218 -233.600472393199 -0.000008730141 -233.600473813414 -0.000001420214 -233.600510918820 -0.000037105406 -233.600511020765 -0.000000101945 -233.600511026201 -0.000000005436 -233.600511038410 -0.000000012209 -233.600511040462 -0.000000002053 -233.600511041438 -0.000000000976 -233.600511041800 -0.000000000362 -233.600511041887 -0.000000000087 -233.600511041890 -0.000000000003 -233.600511041891 -0.000000000001 -233.600511042 16 0.8047 2.307086593003e+02 -9.869942935880e+02 2.986202701471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8047 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.601040811966 -233.601126890750 -0.000086078783 -233.601150159539 -0.000023268789 -233.601159456588 -0.000009297049 -233.601168658478 -0.000009201890 -233.601170142168 -0.000001483690 -233.601208386928 -0.000038244759 -233.601208491404 -0.000000104476 -233.601208497181 -0.000000005778 -233.601208506418 -0.000000009237 -233.601208508537 -0.000000002119 -233.601208509602 -0.000000001065 -233.601208509934 -0.000000000332 -233.601208509997 -0.000000000062 -233.601208510001 -0.000000000004 -233.601208510006 -0.000000000006 -233.601208510 16 0.8053 2.306935435925e+02 -9.871166499510e+02 2.986951108124e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.601841205442 -233.601930178605 -0.000088973163 -233.601954408150 -0.000024229545 -233.601964012803 -0.000009604654 -233.601973568721 -0.000009555918 -233.601975094777 -0.000001526056 -233.602016417199 -0.000041322421 -233.602016527838 -0.000000110640 -233.602016533833 -0.000000005995 -233.602016540922 -0.000000007089 -233.602016542675 -0.000000001752 -233.602016543535 -0.000000000860 -233.602016543785 -0.000000000250 -233.602016543844 -0.000000000059 -233.602016543853 -0.000000000010 -233.602016543857 -0.000000000003 -233.602016544 16 0.8052 2.306777349487e+02 -9.872354877985e+02 2.987686587714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8052 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.602756022616 -233.602847054274 -0.000091031657 -233.602871951922 -0.000024897648 -233.602881733532 -0.000009781610 -233.602891547022 -0.000009813490 -233.602893098908 -0.000001551886 -233.602938894466 -0.000045795557 -233.602938999673 -0.000000105208 -233.602939004120 -0.000000004447 -233.602939010116 -0.000000005996 -233.602939011181 -0.000000001065 -233.602939011684 -0.000000000503 -233.602939011855 -0.000000000171 -233.602939011898 -0.000000000043 -233.602939011903 -0.000000000005 -233.602939011910 -0.000000000008 -233.602939012 16 0.8041 2.306614180315e+02 -9.873533257310e+02 2.988420458923e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8041 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.603788954507 -233.603881010149 -0.000092055642 -233.603906164281 -0.000025154132 -233.603915930085 -0.000009765803 -233.603925786308 -0.000009856224 -233.603927316078 -0.000001529770 -233.603977643432 -0.000050327354 -233.603977738149 -0.000000094717 -233.603977740815 -0.000000002666 -233.603977746484 -0.000000005668 -233.603977747013 -0.000000000530 -233.603977747255 -0.000000000242 -233.603977747362 -0.000000000106 -233.603977747394 -0.000000000032 -233.603977747397 -0.000000000003 -233.603977747400 -0.000000000003 -233.603977747 16 0.8023 2.306448048433e+02 -9.874725666716e+02 2.989163194497e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8023 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.604939107002 -233.605031197905 -0.000092090902 -233.605056151402 -0.000024953497 -233.605065695460 -0.000009544059 -233.605075354782 -0.000009659322 -233.605076835949 -0.000001481167 -233.605132184740 -0.000055348791 -233.605132276690 -0.000000091950 -233.605132279029 -0.000000002339 -233.605132284818 -0.000000005790 -233.605132285218 -0.000000000399 -233.605132285395 -0.000000000178 -233.605132285471 -0.000000000076 -233.605132285496 -0.000000000025 -233.605132285502 -0.000000000006 -233.605132285506 -0.000000000004 -233.605132286 16 0.7999 2.306281313654e+02 -9.875956223013e+02 2.989925067520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.606204595893 -233.606295847650 -0.000091251757 -233.606320203986 -0.000024356336 -233.606329346742 -0.000009142756 -233.606338615320 -0.000009268579 -233.606340050205 -0.000001434884 -233.606399712464 -0.000059662259 -233.606399809548 -0.000000097084 -233.606399812612 -0.000000003064 -233.606399818322 -0.000000005709 -233.606399818820 -0.000000000498 -233.606399819038 -0.000000000218 -233.606399819117 -0.000000000080 -233.606399819135 -0.000000000018 -233.606399819140 -0.000000000005 -233.606399819142 -0.000000000003 -233.606399819 16 0.7969 2.306116375948e+02 -9.877248477327e+02 2.990716047657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.607580930667 -233.607670724307 -0.000089793639 -233.607694175146 -0.000023450839 -233.607702781121 -0.000008605975 -233.607711477330 -0.000008696209 -233.607712862231 -0.000001384901 -233.607775321233 -0.000062459002 -233.607775425746 -0.000000104513 -233.607775429552 -0.000000003805 -233.607775434594 -0.000000005042 -233.607775435149 -0.000000000555 -233.607775435383 -0.000000000234 -233.607775435453 -0.000000000069 -233.607775435472 -0.000000000019 -233.607775435477 -0.000000000005 -233.607775435476 0.000000000001 -233.607775435482 -0.000000000006 -233.607775435 17 0.7936 2.305955523837e+02 -9.878624609409e+02 2.991545605506e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7936 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.609060751436 -233.609148498149 -0.000087746713 -233.609170785206 -0.000022287057 -233.609178762333 -0.000007977127 -233.609186757621 -0.000007995287 -233.609188071968 -0.000001314347 -233.609252387323 -0.000064315355 -233.609252497934 -0.000000110611 -233.609252502089 -0.000000004155 -233.609252506255 -0.000000004167 -233.609252506752 -0.000000000497 -233.609252506952 -0.000000000200 -233.609252507010 -0.000000000057 -233.609252507023 -0.000000000013 -233.609252507027 -0.000000000004 -233.609252507028 -0.000000000000 -233.609252507 16 0.7900 2.305800850260e+02 -9.880104736534e+02 2.992422374268e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.610635887528 -233.610721164530 -0.000085277003 -233.610742071280 -0.000020906750 -233.610749352549 -0.000007281269 -233.610756542251 -0.000007189702 -233.610757757567 -0.000001215316 -233.610822999728 -0.000065242161 -233.610823113672 -0.000000113944 -233.610823118020 -0.000000004348 -233.610823121615 -0.000000003596 -233.610823122074 -0.000000000459 -233.610823122251 -0.000000000177 -233.610823122301 -0.000000000050 -233.610823122311 -0.000000000011 -233.610823122315 -0.000000000004 -233.610823122313 0.000000000002 -233.610823122 16 0.7864 2.305654111177e+02 -9.881706646862e+02 2.993354094847e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7864 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.612296968023 -233.612379366994 -0.000082398971 -233.612398734154 -0.000019367160 -233.612405310217 -0.000006576063 -233.612411666020 -0.000006355802 -233.612412771611 -0.000001105591 -233.612478366991 -0.000065595380 -233.612478485066 -0.000000118076 -233.612478489868 -0.000000004802 -233.612478493639 -0.000000003772 -233.612478494180 -0.000000000541 -233.612478494388 -0.000000000208 -233.612478494443 -0.000000000055 -233.612478494459 -0.000000000015 -233.612478494465 -0.000000000007 -233.612478494466 -0.000000000001 -233.612478494 16 0.7828 2.305516717970e+02 -9.883445315406e+02 2.994347200090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7828 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.614033341854 -233.614112567942 -0.000079226088 -233.614130282536 -0.000017714594 -233.614136135410 -0.000005852874 -233.614141638732 -0.000005503322 -233.614142613476 -0.000000974744 -233.614209176332 -0.000066562856 -233.614209304771 -0.000000128438 -233.614209310657 -0.000000005887 -233.614209315278 -0.000000004620 -233.614209316090 -0.000000000813 -233.614209316399 -0.000000000309 -233.614209316484 -0.000000000085 -233.614209316508 -0.000000000023 -233.614209316512 -0.000000000004 -233.614209316514 -0.000000000002 -233.614209317 16 0.7794 2.305389723407e+02 -9.885333271503e+02 2.995407053432e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7794 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.615835356020 -233.615911284370 -0.000075928350 -233.615927368862 -0.000016084492 -233.615932551204 -0.000005182342 -233.615937264373 -0.000004713169 -233.615938121925 -0.000000857552 -233.616005917361 -0.000067795436 -233.616006059339 -0.000000141978 -233.616006066693 -0.000000007354 -233.616006072080 -0.000000005387 -233.616006073254 -0.000000001174 -233.616006073702 -0.000000000447 -233.616006073815 -0.000000000114 -233.616006073850 -0.000000000035 -233.616006073850 -0.000000000000 -233.616006073854 -0.000000000004 -233.616006074 16 0.7762 2.305273858762e+02 -9.887380842710e+02 2.996538104477e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -233.617693359239 -233.617766004257 -0.000072645019 -233.617780535568 -0.000014531311 -233.617785095305 -0.000004559737 -233.617789084839 -0.000003989533 -233.617789831325 -0.000000746486 -233.617859171260 -0.000069339935 -233.617859323588 -0.000000152327 -233.617859331944 -0.000000008357 -233.617859337259 -0.000000005315 -233.617859338617 -0.000000001358 -233.617859339125 -0.000000000508 -233.617859339251 -0.000000000126 -233.617859339281 -0.000000000030 -233.617859339288 -0.000000000007 -233.617859339289 -0.000000000001 -233.617859339 16 0.7732 2.305169583099e+02 -9.889596343187e+02 2.997744015713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7732 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.619598750276 -233.619668213535 -0.000069463258 -233.619681295195 -0.000013081661 -233.619685301569 -0.000004006373 -233.619688641636 -0.000003340068 -233.619689284329 -0.000000642693 -233.619759854721 -0.000070570391 -233.619760012040 -0.000000157320 -233.619760020450 -0.000000008410 -233.619760024971 -0.000000004521 -233.619760026200 -0.000000001229 -233.619760026647 -0.000000000447 -233.619760026763 -0.000000000116 -233.619760026791 -0.000000000028 -233.619760026796 -0.000000000005 -233.619760026795 0.000000000001 -233.619760027 16 0.7706 2.305077145800e+02 -9.891986219652e+02 2.999027711908e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7706 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.621543386088 -233.621609797328 -0.000066411241 -233.621621566339 -0.000011769010 -233.621625093614 -0.000003527276 -233.621627883158 -0.000002789544 -233.621628429411 -0.000000546253 -233.621699378492 -0.000070949081 -233.621699537598 -0.000000159106 -233.621699545440 -0.000000007842 -233.621699549065 -0.000000003625 -233.621699550012 -0.000000000947 -233.621699550348 -0.000000000335 -233.621699550435 -0.000000000087 -233.621699550454 -0.000000000018 -233.621699550456 -0.000000000003 -233.621699550462 -0.000000000005 -233.621699550 16 0.7683 2.304996634562e+02 -9.894555031650e+02 3.000391322649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -233.623519088386 -233.623582596039 -0.000063507653 -233.623593189576 -0.000010593537 -233.623596296005 -0.000003106429 -233.623598622635 -0.000002326630 -233.623599083966 -0.000000461330 -233.623669702094 -0.000070618128 -233.623669862103 -0.000000160009 -233.623669869305 -0.000000007203 -233.623669872364 -0.000000003059 -233.623669873075 -0.000000000710 -233.623669873299 -0.000000000225 -233.623669873361 -0.000000000062 -233.623669873378 -0.000000000017 -233.623669873381 -0.000000000003 -233.623669873382 -0.000000000001 -233.623669873 16 0.7662 2.304928032765e+02 -9.897305770152e+02 3.001836286134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7662 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.625518758503 -233.625579496212 -0.000060737709 -233.625588988572 -0.000009492359 -233.625591760853 -0.000002772282 -233.625593696545 -0.000001935692 -233.625594090558 -0.000000394012 -233.625663309209 -0.000069218652 -233.625663470316 -0.000000161107 -233.625663477077 -0.000000006760 -233.625663479962 -0.000000002886 -233.625663480545 -0.000000000582 -233.625663480710 -0.000000000166 -233.625663480752 -0.000000000041 -233.625663480762 -0.000000000010 -233.625663480762 -0.000000000001 -233.625663481 15 0.7644 2.304871256075e+02 -9.900240168174e+02 3.003363467506e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7644 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.627534210628 -233.627592324827 -0.000058114199 -233.627600814817 -0.000008489991 -233.627603290934 -0.000002476116 -233.627604890609 -0.000001599676 -233.627605222637 -0.000000332028 -233.627673150112 -0.000067927475 -233.627673312384 -0.000000162272 -233.627673318904 -0.000000006520 -233.627673321867 -0.000000002963 -233.627673322388 -0.000000000521 -233.627673322527 -0.000000000139 -233.627673322554 -0.000000000027 -233.627673322565 -0.000000000012 -233.627673322567 -0.000000000002 -233.627673323 15 0.7628 2.304826174614e+02 -9.903359040048e+02 3.004973345367e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7628 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.629559588337 -233.629615211406 -0.000055623069 -233.629622797752 -0.000007586346 -233.629625025480 -0.000002227728 -233.629626337978 -0.000001312498 -233.629692550266 -0.000066212288 -233.629692729117 -0.000000178851 -233.629692741967 -0.000000012850 -233.629692748963 -0.000000006997 -233.629692751157 -0.000000002193 -233.629692751938 -0.000000000781 -233.629692752104 -0.000000000166 -233.629692752123 -0.000000000019 -233.629692752124 -0.000000000001 -233.629692752 14 0.7615 2.304792642764e+02 -9.906662501247e+02 3.006666081348e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7615 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.507046051669 -233.547128660534 -0.040082608865 -233.579311253766 -0.032182593231 -233.589305256429 -0.009994002663 -233.596269251301 -0.006963994872 -233.597180906659 -0.000911655358 -233.597736730792 -0.000555824133 -233.597795344951 -0.000058614159 -233.597824304556 -0.000028959605 -233.597836661013 -0.000012356457 -233.597838187292 -0.000001526279 -233.597851171052 -0.000012983760 -233.597851375413 -0.000000204361 -233.597851387647 -0.000000012233 -233.597851392273 -0.000000004626 -233.597851393250 -0.000000000978 -233.597851393695 -0.000000000444 -233.597851393828 -0.000000000133 -233.597851393880 -0.000000000052 -233.597851393898 -0.000000000018 -233.597851393905 -0.000000000007 -233.597851393906 -0.000000000001 -233.597851394 22 0.7761 2.308111992730e+02 -9.846393722884e+02 2.973371469068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7761 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.597826704941 -233.597853605927 -0.000026900986 -233.597859375793 -0.000005769865 -233.597861262766 -0.000001886974 -233.597862796520 -0.000001533753 -233.597878858392 -0.000016061872 -233.597879132986 -0.000000274594 -233.597879191500 -0.000000058515 -233.597879223047 -0.000000031547 -233.597879252094 -0.000000029047 -233.597879264803 -0.000000012708 -233.597879266985 -0.000000002182 -233.597879267163 -0.000000000178 -233.597879267182 -0.000000000019 -233.597879267186 -0.000000000004 -233.597879267 15 0.7743 2.308144778920e+02 -9.843726108381e+02 2.971994084447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7743 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.597869457909 -233.597894395097 -0.000024937188 -233.597899704044 -0.000005308947 -233.597901422275 -0.000001718231 -233.597902816012 -0.000001393736 -233.597921500803 -0.000018684791 -233.597921706472 -0.000000205669 -233.597921749780 -0.000000043309 -233.597921777131 -0.000000027350 -233.597921801809 -0.000000024678 -233.597921811552 -0.000000009743 -233.597921812982 -0.000000001430 -233.597921813092 -0.000000000110 -233.597921813106 -0.000000000014 -233.597921813104 0.000000000002 -233.597921813 15 0.7727 2.308170797111e+02 -9.840938957984e+02 2.970561198733e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7727 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.597924775303 -233.597946763558 -0.000021988254 -233.597951398577 -0.000004635019 -233.597952871209 -0.000001472632 -233.597954035604 -0.000001164395 -233.597976001090 -0.000021965485 -233.597976176230 -0.000000175140 -233.597976214752 -0.000000038523 -233.597976238895 -0.000000024143 -233.597976263023 -0.000000024128 -233.597976270729 -0.000000007706 -233.597976271678 -0.000000000949 -233.597976271750 -0.000000000072 -233.597976271756 -0.000000000006 -233.597976271758 -0.000000000002 -233.597976272 15 0.7713 2.308192227232e+02 -9.838072948782e+02 2.969093300645e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7713 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.597986804244 -233.598007511914 -0.000020707670 -233.598011766286 -0.000004254372 -233.598013095508 -0.000001329222 -233.598014124852 -0.000001029345 -233.598040149426 -0.000026024574 -233.598040322036 -0.000000172610 -233.598040361929 -0.000000039893 -233.598040388332 -0.000000026403 -233.598040415352 -0.000000027020 -233.598040422250 -0.000000006897 -233.598040423023 -0.000000000773 -233.598040423086 -0.000000000063 -233.598040423091 -0.000000000005 -233.598040423090 0.000000000001 -233.598040423 15 0.7699 2.308211168633e+02 -9.835190795731e+02 2.967619236549e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598056126860 -233.598074838227 -0.000018711367 -233.598078610415 -0.000003772188 -233.598079775583 -0.000001165168 -233.598080662981 -0.000000887398 -233.598111743500 -0.000031080518 -233.598111913891 -0.000000170392 -233.598111953557 -0.000000039666 -233.598111979096 -0.000000025538 -233.598112005841 -0.000000026745 -233.598112012471 -0.000000006630 -233.598112013211 -0.000000000740 -233.598112013269 -0.000000000058 -233.598112013274 -0.000000000005 -233.598112013273 0.000000000002 -233.598112013 15 0.7687 2.308226679964e+02 -9.832252991506e+02 2.966120802410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7687 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598129847920 -233.598147102664 -0.000017254744 -233.598150503969 -0.000003401305 -233.598151531261 -0.000001027293 -233.598152305414 -0.000000774153 -233.598188568331 -0.000036262917 -233.598188728137 -0.000000159806 -233.598188762610 -0.000000034473 -233.598188784819 -0.000000022208 -233.598188807737 -0.000000022918 -233.598188814114 -0.000000006377 -233.598188814777 -0.000000000663 -233.598188814815 -0.000000000038 -233.598188814817 -0.000000000003 -233.598188815 14 0.7676 2.308239192162e+02 -9.829282446273e+02 2.964608797239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7676 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598209649294 -233.598225523827 -0.000015874533 -233.598228653900 -0.000003130073 -233.598268483130 -0.000039829231 -233.598268968141 -0.000000485011 -233.598269148119 -0.000000179978 -233.598269310068 -0.000000161949 -233.598269419584 -0.000000109516 -233.598269443634 -0.000000024050 -233.598269446712 -0.000000003078 -233.598269446870 -0.000000000158 -233.598269446879 -0.000000000009 -233.598269446878 0.000000000001 -233.598269447 13 0.7666 2.308249218845e+02 -9.826280092652e+02 2.963083366995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7666 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598293623447 -233.598309154698 -0.000015531251 -233.598312187296 -0.000003032598 -233.598352794453 -0.000040607156 -233.598353245790 -0.000000451338 -233.598353404231 -0.000000158441 -233.598353541668 -0.000000137437 -233.598353632821 -0.000000091153 -233.598353658815 -0.000000025994 -233.598353661931 -0.000000003116 -233.598353662119 -0.000000000188 -233.598353662132 -0.000000000013 -233.598353662133 -0.000000000001 -233.598353662 13 0.7657 2.308258147609e+02 -9.823292440378e+02 2.961565946671e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598382182381 -233.598397390197 -0.000015207816 -233.598400304138 -0.000002913942 -233.598441007761 -0.000040703622 -233.598441422906 -0.000000415146 -233.598441565990 -0.000000143083 -233.598441688527 -0.000000122538 -233.598441767215 -0.000000078687 -233.598441794556 -0.000000027341 -233.598441797656 -0.000000003100 -233.598441797848 -0.000000000192 -233.598441797857 -0.000000000009 -233.598441797859 -0.000000000002 -233.598441798 13 0.7648 2.308266317003e+02 -9.820314136690e+02 2.960053570761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7648 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598472500509 -233.598487548356 -0.000015047847 -233.598490327184 -0.000002778828 -233.598532945694 -0.000042618510 -233.598533366802 -0.000000421107 -233.598533507311 -0.000000140510 -233.598533625259 -0.000000117948 -233.598533700823 -0.000000075563 -233.598533728603 -0.000000027780 -233.598533732347 -0.000000003744 -233.598533732567 -0.000000000220 -233.598533732573 -0.000000000007 -233.598533732573 0.000000000000 -233.598533733 13 0.7640 2.308273716423e+02 -9.817355078766e+02 2.958550758821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7640 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598563826652 -233.598577932961 -0.000014106309 -233.598580473382 -0.000002540421 -233.598627451051 -0.000046977669 -233.598627880745 -0.000000429694 -233.598628015682 -0.000000134937 -233.598628127501 -0.000000111819 -233.598628198911 -0.000000071410 -233.598628223801 -0.000000024890 -233.598628228228 -0.000000004427 -233.598628228527 -0.000000000299 -233.598628228539 -0.000000000011 -233.598628228537 0.000000000002 -233.598628229 13 0.7632 2.308279478449e+02 -9.814372082619e+02 2.957037378810e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7632 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598655572905 -233.598668700040 -0.000013127135 -233.598671046373 -0.000002346333 -233.598722661329 -0.000051614956 -233.598723030133 -0.000000368804 -233.598723148375 -0.000000118243 -233.598723248214 -0.000000099839 -233.598723309113 -0.000000060899 -233.598723330338 -0.000000021225 -233.598723334112 -0.000000003774 -233.598723334400 -0.000000000288 -233.598723334414 -0.000000000015 -233.598723334413 0.000000000001 -233.598723334 13 0.7625 2.308283250772e+02 -9.811367683831e+02 2.955515149161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7625 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598749583754 -233.598761594373 -0.000012010618 -233.598763757999 -0.000002163626 -233.598817239430 -0.000053481431 -233.598817546369 -0.000000306939 -233.598817646329 -0.000000099961 -233.598817730119 -0.000000083789 -233.598817779482 -0.000000049364 -233.598817798630 -0.000000019147 -233.598817801422 -0.000000002792 -233.598817801683 -0.000000000262 -233.598817801699 -0.000000000015 -233.598817801697 0.000000000002 -233.598817802 13 0.7619 2.308285577036e+02 -9.808333667631e+02 2.953980225065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7619 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598843402230 -233.598855407034 -0.000012004804 -233.598857551458 -0.000002144424 -233.598911141379 -0.000053589920 -233.598911440271 -0.000000298893 -233.598911534995 -0.000000094724 -233.598911613979 -0.000000078984 -233.598911658219 -0.000000044240 -233.598911679010 -0.000000020791 -233.598911681603 -0.000000002593 -233.598911681852 -0.000000000249 -233.598911681864 -0.000000000012 -233.598911681866 -0.000000000002 -233.598911682 13 0.7613 2.308287707564e+02 -9.805334394097e+02 2.952462603830e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7613 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.598938118826 -233.598949471625 -0.000011352799 -233.598951438522 -0.000001966897 -233.599004593850 -0.000053155328 -233.599004883340 -0.000000289490 -233.599004974808 -0.000000091468 -233.599005050874 -0.000000076066 -233.599005092307 -0.000000041433 -233.599005111503 -0.000000019197 -233.599005114147 -0.000000002644 -233.599005114388 -0.000000000240 -233.599005114401 -0.000000000013 -233.599005114400 0.000000000001 -233.599005114 13 0.7608 2.308290028570e+02 -9.802328138836e+02 2.950941853995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7608 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599029941330 -233.599040975370 -0.000011034041 -233.599042801858 -0.000001826488 -233.599096526881 -0.000053725023 -233.599096814270 -0.000000287389 -233.599096901948 -0.000000087678 -233.599096975133 -0.000000073185 -233.599097013494 -0.000000038361 -233.599097030491 -0.000000016997 -233.599097033304 -0.000000002813 -233.599097033515 -0.000000000211 -233.599097033527 -0.000000000012 -233.599097033528 -0.000000000001 -233.599097034 13 0.7603 2.308291401910e+02 -9.799340582617e+02 2.949430623637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7603 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599121345572 -233.599130464146 -0.000009118574 -233.599131939761 -0.000001475615 -233.599185652608 -0.000053712847 -233.599185915490 -0.000000262882 -233.599185989750 -0.000000074260 -233.599186054068 -0.000000064318 -233.599186087947 -0.000000033879 -233.599186098605 -0.000000010658 -233.599186101203 -0.000000002597 -233.599186101386 -0.000000000183 -233.599186101397 -0.000000000011 -233.599186101396 0.000000000001 -233.599186101 13 0.7599 2.308291948235e+02 -9.796278481507e+02 2.947885014126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7599 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599207339062 -233.599216911149 -0.000009572086 -233.599218416986 -0.000001505837 -233.599271370637 -0.000052953652 -233.599271643302 -0.000000272664 -233.599271713993 -0.000000070691 -233.599271776672 -0.000000062679 -233.599271808590 -0.000000031917 -233.599271820168 -0.000000011578 -233.599271823032 -0.000000002864 -233.599271823241 -0.000000000209 -233.599271823250 -0.000000000009 -233.599271823250 0.000000000001 -233.599271823 13 0.7595 2.308290401377e+02 -9.793301305226e+02 2.946381648219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7595 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599294122226 -233.599300814918 -0.000006692693 -233.599301862328 -0.000001047409 -233.599353896780 -0.000052034452 -233.599354137153 -0.000000240374 -233.599354187129 -0.000000049975 -233.599354236821 -0.000000049692 -233.599354262058 -0.000000025237 -233.599354268518 -0.000000006461 -233.599354270763 -0.000000002244 -233.599354270985 -0.000000000223 -233.599354270994 -0.000000000009 -233.599354270995 -0.000000000000 -233.599354271 13 0.7592 2.308290837736e+02 -9.790178506529e+02 2.944809074158e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7592 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599370130546 -233.599380540516 -0.000010409970 -233.599382111465 -0.000001570949 -233.599432888880 -0.000050777414 -233.599433177426 -0.000000288546 -233.599433238715 -0.000000061289 -233.599433288306 -0.000000049591 -233.599433313630 -0.000000025324 -233.599433326104 -0.000000012474 -233.599433329293 -0.000000003188 -233.599433329585 -0.000000000292 -233.599433329595 -0.000000000010 -233.599433329600 -0.000000000005 -233.599433330 13 0.7588 2.308285831622e+02 -9.787325836296e+02 2.943367352998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7588 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599454201129 -233.599458227084 -0.000004025955 -233.599507866919 -0.000049639835 -233.599508055866 -0.000000188947 -233.599508172211 -0.000000116345 -233.599508212716 -0.000000040505 -233.599508224075 -0.000000011360 -233.599508235094 -0.000000011019 -233.599508237093 -0.000000001999 -233.599508237646 -0.000000000553 -233.599508237670 -0.000000000024 -233.599508237675 -0.000000000005 -233.599508238 12 0.7586 2.308292165623e+02 -9.783955440342e+02 2.941676697928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7586 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599510340151 -233.599528869027 -0.000018528876 -233.599531340916 -0.000002471889 -233.599580503976 -0.000049163060 -233.599580853719 -0.000000349743 -233.599580951074 -0.000000097355 -233.599580999096 -0.000000048022 -233.599581036897 -0.000000037801 -233.599581047824 -0.000000010927 -233.599581051859 -0.000000004035 -233.599581052131 -0.000000000272 -233.599581052142 -0.000000000012 -233.599581052146 -0.000000000003 -233.599581052 13 0.7582 2.308276343112e+02 -9.781492750002e+02 2.940426037189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -233.599530734761 -233.599533083518 -0.000002348758 -233.599582207308 -0.000049123790 -233.599582357153 -0.000000149845 -233.599582397999 -0.000000040846 -233.599582409610 -0.000000011610 -233.599582411525 -0.000000001915 -233.599582413412 -0.000000001887 -233.599582413990 -0.000000000578 -233.599582414242 -0.000000000252 -233.599582414271 -0.000000000030 -233.599582414274 -0.000000000002 -233.599582414 12 0.7583 2.308286762920e+02 -9.781124157492e+02 2.940245228880e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -233.599597630354 -233.599602229492 -0.000004599138 -233.599602928984 -0.000000699492 -233.599652450129 -0.000049521145 -233.599652639978 -0.000000189848 -233.599652673900 -0.000000033922 -233.599652712652 -0.000000038753 -233.599652730136 -0.000000017484 -233.599652735515 -0.000000005378 -233.599652737160 -0.000000001645 -233.599652737315 -0.000000000155 -233.599652737323 -0.000000000008 -233.599652737323 0.000000000000 -233.599652737 13 0.7580 2.308285223569e+02 -9.777997273504e+02 2.938674202976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7580 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599658395783 -233.599670220211 -0.000011824428 -233.599671886583 -0.000001666372 -233.599722591089 -0.000050704506 -233.599722901730 -0.000000310641 -233.599722972136 -0.000000070406 -233.599723027138 -0.000000055002 -233.599723055711 -0.000000028573 -233.599723072002 -0.000000016291 -233.599723075316 -0.000000003314 -233.599723075547 -0.000000000231 -233.599723075564 -0.000000000018 -233.599723075563 0.000000000001 -233.599723076 13 0.7577 2.308276995416e+02 -9.775348676442e+02 2.937332609260e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599732840328 -233.599736403679 -0.000003563351 -233.599788860979 -0.000052457299 -233.599789071848 -0.000000210869 -233.599789177192 -0.000000105344 -233.599789222653 -0.000000045461 -233.599789234850 -0.000000012197 -233.599789246803 -0.000000011953 -233.599789249021 -0.000000002217 -233.599789249604 -0.000000000583 -233.599789249630 -0.000000000026 -233.599789249634 -0.000000000004 -233.599789250 12 0.7575 2.308282514264e+02 -9.772050971888e+02 2.935678865045e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -233.599784698552 -233.599796999909 -0.000012301356 -233.599798590419 -0.000001590510 -233.599853375385 -0.000054784966 -233.599853723773 -0.000000348388 -233.599853806045 -0.000000082272 -233.599853849849 -0.000000043804 -233.599853879851 -0.000000030002 -233.599853892734 -0.000000012883 -233.599853896755 -0.000000004021 -233.599853897127 -0.000000000372 -233.599853897142 -0.000000000016 -233.599853897147 -0.000000000004 -233.599853897 13 0.7572 2.308270541200e+02 -9.769500305971e+02 2.934387339222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599852803072 -233.599856952290 -0.000004149219 -233.599914497725 -0.000057545435 -233.599914676766 -0.000000179041 -233.599914785569 -0.000000108803 -233.599914814476 -0.000000028907 -233.599914821093 -0.000000006617 -233.599914827592 -0.000000006499 -233.599914829676 -0.000000002085 -233.599914830169 -0.000000000492 -233.599914830190 -0.000000000021 -233.599914830192 -0.000000000002 -233.599914830 12 0.7571 2.308279290898e+02 -9.766053421122e+02 2.932663266243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7571 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -233.599899587571 -233.599913540125 -0.000013952554 -233.599915273406 -0.000001733281 -233.599975471561 -0.000060198155 -233.599975755609 -0.000000284048 -233.599975823939 -0.000000068330 -233.599975852693 -0.000000028753 -233.599975880230 -0.000000027538 -233.599975885245 -0.000000005015 -233.599975886375 -0.000000001130 -233.599975886494 -0.000000000118 -233.599975886502 -0.000000000009 -233.599975886504 -0.000000000002 -233.599975887 13 0.7568 2.308265146713e+02 -9.763638962792e+02 2.931438246919e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -233.599965969282 -233.599970175386 -0.000004206103 -233.600032199339 -0.000062023954 -233.600032339153 -0.000000139813 -233.600032437228 -0.000000098075 -233.600032456692 -0.000000019464 -233.600032460254 -0.000000003562 -233.600032462838 -0.000000002585 -233.600032463966 -0.000000001128 -233.600032464274 -0.000000000308 -233.600032464278 -0.000000000004 -233.600032464 11 0.7567 2.308271441325e+02 -9.760167559852e+02 2.929704082959e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444806 LenY= 2147426140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 75.096 -0.001 64.723 0.000 0.000 64.723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C H H H H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.03179 -0.00095 -0.00095 -0.00096 0.02753 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19612 -0.01350 -0.01350 -0.01350 35.73653 -1.07352 -1.07326 -1.07382 30.94887 0.00783 0.00765 0.00728 0.00739 0.00732 0.00759 220.47184 -60.36218 -60.34445 -60.35608 12.75168 -0.38306 -0.38297 -0.38316 11.04333 0.00280 0.00273 0.00260 0.00264 0.00261 0.00271 78.66983 -21.53873 -21.53240 -21.53655 11.92042 -0.35809 -0.35800 -0.35819 10.32343 0.00261 0.00255 0.00243 0.00247 0.00244 0.00253 73.54149 -20.13466 -20.12874 -20.13262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.022533 0.009184 0.009192 0.009191 0.086175 0.002088 0.002088 0.002088 0.002089 0.002088 0.002088 1.091478 -0.005407 -0.005397 -0.005404 0.011267 -0.004862 -0.005552 -0.003371 -0.043088 0.000057 -0.002484 -0.000776 -0.002518 0.000128 -0.000672 -0.545715 0.075397 -0.054514 -0.012818 0.011266 -0.004323 -0.003641 -0.005820 -0.043088 -0.002145 0.000396 -0.001313 0.000429 -0.002216 -0.001416 -0.545763 -0.069990 0.059911 0.018222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.000007 0.001155 0.000660 -0.001821 -0.000017 0.001528 0.000610 0.001161 0.000059 -0.001772 -0.001588 -0.000120 -0.001044 0.000372 0.000674 0.000003 0.001431 -0.001719 0.000287 0.000000 0.000951 0.001693 -0.001376 -0.001799 -0.000317 0.000848 -0.000084 0.000164 -0.000995 0.000830 0.000000 0.001259 -0.000862 -0.000397 -0.000000 0.001065 0.000522 -0.001508 0.000421 0.000987 -0.001486 0.000005 -0.024085 -0.050921 0.074994 1.0 -2.0E-4 -1.0E-4 1.0E-4 -0.1158 0.9933 2.0E-4 0.9933 0.1158 -0.0225 0.0113 0.0113 -3.024 1.512 1.512 -1.079 0.539 0.539 -1.009 0.504 0.504 1 C 13 1.0E-4 0.7776 -0.6288 -0.1427 0.6224 0.7696 0.9898 0.0897 0.111 -0.0059 -0.0036 0.0094 -0.789 -0.479 1.268 -0.282 -0.171 0.452 -0.263 -0.16 0.423 2 C 13 1.0E-4 0.9334 0.3589 0.1427 -0.3553 0.9238 0.9898 0.0512 -0.1332 -0.0059 -0.0036 0.0095 -0.789 -0.48 1.269 -0.282 -0.171 0.453 -0.263 -0.16 0.423 3 C 13 0.0 0.1559 0.9878 0.1429 0.9776 -0.1543 0.9897 -0.1412 0.0223 -0.0059 -0.0036 0.0095 -0.789 -0.48 1.269 -0.282 -0.171 0.453 -0.263 -0.16 0.423 4 C 13 1.0E-4 0.4228 0.9062 1.0E-4 0.9062 -0.4228 1.0 -1.0E-4 0.0 -0.0431 -0.0431 0.0862 -5.782 -5.782 11.564 -2.063 -2.063 4.126 -1.929 -1.929 3.857 5 C 13 -0.0837 -0.3288 0.9407 -0.5356 0.8109 0.2358 0.8403 0.4841 0.244 -0.0026 -6.0E-4 0.0032 -1.388 -0.343 1.731 -0.495 -0.122 0.618 -0.463 -0.114 0.577 6 H 1 -0.0836 0.9886 -0.1249 -0.5358 0.0611 0.8422 0.8402 0.1373 0.5246 -0.0026 -6.0E-4 0.0032 -1.388 -0.343 1.731 -0.495 -0.122 0.618 -0.463 -0.114 0.577 7 H 1 0.0838 0.6023 0.7939 -0.5357 0.699 -0.4738 0.8403 0.3856 -0.3812 -0.0026 -6.0E-4 0.0032 -1.388 -0.343 1.732 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