Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 (5D, 7F) def2SVP 48.0428 0 2 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0496,-.5151,0;-.6883,.7854,0;-1.7248,-.2582,0;.1866,-1.0646,-.9313;-.5701,1.3874,-.9077;-.5701,1.3874,.9077;.1866,-1.0645,.9313;-2.2255,-.5298,-.9312;-2.2255,-.5298,.9312;2.0683,.0141,0;2.1907,.5975,.9186;2.6084,-.9388,-.0006;2.1904,.5984,-.9181; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944678.1.pod_smp.q/Gau-14519.inp" -scrdir="/work/2944678.1.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 12 12 12 1 1 1 1 1 1 12 1 1 1 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 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 (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 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -0.76720 -0.69152 -0.68260 -0.58142 -0.53579 -0.48657 -0.48160 -0.45319 -0.44038 -0.43000 -0.37380 -0.22893 0.13303 0.16188 0.17026 0.18403 0.19107 0.22630 0.22998 0.23922 0.25498 0.27372 0.28984 0.35385 0.47269 0.49599 0.50728 0.52735 0.56189 0.57450 0.60146 0.64537 0.67680 0.70037 0.72374 0.74680 0.75330 0.76808 0.76932 0.77402 0.78619 0.78783 0.79264 0.81922 0.83111 0.95785 0.98071 1.03585 1.15784 1.25862 1.30168 1.36772 1.39662 1.42675 1.44123 1.60074 1.65309 1.68255 1.73119 1.76130 1.76465 1.80157 1.80967 1.82073 1.83559 1.84149 1.88296 1.93707 1.97682 1.99768 2.10749 2.11240 2.13428 2.16730 2.18621 2.22827 2.26585 2.28684 2.37405 2.41070 2.44482 2.49172 2.49275 2.52157 2.53517 2.74617 2.77209 2.85180 2.88488 2.92988 2.99718 2.99794 3.01582 3.07832 3.09928 3.26130 -10.31913 -10.30426 -10.29373 -10.27789 -0.91950 -0.74335 -0.68175 -0.67382 -0.57821 -0.52909 -0.47900 -0.47207 -0.44673 -0.43805 -0.42282 -0.33048 0.02894 0.13575 0.16336 0.17634 0.18597 0.21381 0.23111 0.23414 0.24640 0.25626 0.27656 0.29246 0.35834 0.47577 0.49794 0.51092 0.52845 0.58610 0.59421 0.60932 0.65584 0.68595 0.70230 0.72882 0.75499 0.75603 0.77328 0.77371 0.78069 0.79046 0.79173 0.80151 0.82862 0.83589 0.95996 0.98708 1.04943 1.15827 1.27078 1.31785 1.37351 1.40049 1.42881 1.44659 1.59987 1.66160 1.68512 1.73307 1.76365 1.77556 1.80197 1.81126 1.82416 1.83754 1.85222 1.88709 1.93972 1.97961 2.00267 2.12720 2.13354 2.15220 2.17030 2.19445 2.23638 2.26671 2.30059 2.37679 2.42330 2.44831 2.49346 2.50393 2.53936 2.55045 2.75085 2.77522 2.86246 2.89558 2.93261 3.00848 3.01237 3.02649 3.08144 3.10231 3.26521 -0.3422 0.0154 0.0000 0.3426 -30.3867 -27.5494 -25.6478 -0.1700 0.0000 -0.0000 -2.5254 0.3119 2.2135 -0.1700 0.0000 -0.0000 -4.6874 1.2069 0.0009 1.6704 -2.6442 -0.0001 -1.4699 0.1599 -0.0008 0.0003 -428.0789 -96.0610 -53.9768 0.6228 -0.0004 -3.5592 -0.0003 0.0023 0.0001 -83.3558 -72.2324 -22.3017 0.0011 -0.0020 1.6680 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3801,-.4438,0;-.6515,.7048,0;-1.8263,-.1986,0;.1876,-1.0757,-.8827;-.5649,1.3375,-.8975;-.5649,1.3375,.8975;.1876,-1.0757,.8826;-2.2322,-.5784,-.939;-2.2322,-.5784,.9391;1.9493,-.028,0;2.1952,.5713,.8913;2.596,-.9196,-.0005;2.195,.5721,-.8908; 0.000000 1.543901 0.000000 2.220013 1.482004 0.000000 1.102448 2.157180 2.367340 0.000000 2.207180 1.101465 2.180856 2.527840 0.000000 2.207188 1.101465 2.180858 3.091707 1.794935 0.000000 1.102448 2.157193 2.367336 1.765297 3.091710 2.527877 0.000000 2.779216 2.242121 1.091250 2.471010 2.540132 3.134223 3.069406 0.000000 2.779217 2.242120 1.091250 3.069422 3.134223 2.540135 2.471011 1.878103 0.000000 1.623331 2.702076 3.779455 2.231633 2.998566 2.998565 2.231633 4.320825 4.320820 0.000000 2.262612 2.985938 4.190419 3.144815 3.377095 2.864481 2.596772 4.926831 4.574480 1.101841 0.000000 2.266435 3.631156 4.480753 2.569671 3.986315 3.986534 2.569993 4.930439 4.930618 1.101426 1.782892 0.000000 2.262604 2.985549 4.190257 2.597097 2.864056 3.376472 3.144822 4.574485 4.926641 1.101841 1.782032 1.782892 0.000000 21.5853569 3.9991196 3.6985467 Grimme-D2 -0.0055734137 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= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 0 forward 48.0428 0 2 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0496,-.5151,0;-.6883,.7854,0;-1.7248,-.2582,0;.1866,-1.0646,-.9313;-.5701,1.3874,-.9077;-.5701,1.3874,.9077;.1866,-1.0645,.9313;-2.2255,-.5298,-.9312;-2.2255,-.5298,.9312;2.0683,.0141,0;2.1907,.5975,.9186;2.6084,-.9388,-.0006;2.1904,.5984,-.9181; 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0496,-.5151,0;-.6883,.7854,0;-1.7248,-.2582,0;.1866,-1.0645,-.9313;-.5701,1.3874,-.9077;-.5701,1.3874,.9077;.1866,-1.0645,.9313;-2.2255,-.5298,-.9312;-2.2255,-.5298,.9312;2.0683,.0141,0;2.1907,.5975,.9186;2.6084,-.9388,-.0005;2.1904,.5984,-.9181; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055801557 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.07,-.5202,0;-.6571,.7846,0;-1.6899,-.2628,0;.2228,-1.0644,-.9318;-.5389,1.3861,-.9079;-.5389,1.3861,.9079;.2228,-1.0644,.9318;-2.1937,-.5312,-.9306;-2.1937,-.5312,.9306;2.1039,.0127,0;2.2207,.5951,.9195;2.6385,-.9429,-.0005;2.2205,.5961,-.919; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055867101 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0597,-.5227,0;-.6566,.7867,0;-1.6858,-.2646,0;.228,-1.0615,-.9322;-.5385,1.3876,-.908;-.5385,1.3876,.908;.228,-1.0615,.9322;-2.1926,-.53,-.93;-2.1926,-.53,.93;2.1086,.0141,0;2.22,.5955,.9204;2.6378,-.9442,-.0005;2.2197,.5964,-.9199; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055932868 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0494,-.5252,0;-.656,.7887,0;-1.6817,-.2664,0;.2332,-1.0583,-.9324;-.5382,1.3891,-.9082;-.5381,1.3891,.9082;.2332,-1.0583,.9324;-2.1917,-.5286,-.9294;-2.1917,-.5286,.9294;2.1134,.0154,0;2.2191,.5959,.9213;2.637,-.9455,-.0005;2.2189,.5968,-.9208; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055997596 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0391,-.5277,0;-.6554,.7907,0;-1.6777,-.2683,0;.2383,-1.0549,-.9324;-.5378,1.3906,-.9084;-.5378,1.3906,.9084;.2383,-1.055,.9324;-2.1908,-.5272,-.9288;-2.1908,-.5272,.9288;2.1183,.0168,0;2.2183,.5962,.9222;2.6362,-.9469,-.0005;2.218,.5971,-.9216; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056061100 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0289,-.5302,0;-.6548,.7928,0;-1.6736,-.2703,0;.2432,-1.0515,-.9323;-.5375,1.3921,-.9087;-.5375,1.3921,.9086;.2432,-1.0515,.9323;-2.1899,-.5259,-.9281;-2.1899,-.5259,.9281;2.1231,.0181,0;2.2174,.5965,.9231;2.6355,-.9482,-.0005;2.2172,.5974,-.9225; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056123234 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0186,-.5327,0;-.6542,.7949,0;-1.6697,-.2722,0;.2479,-1.0479,-.9321;-.5371,1.3936,-.9089;-.5371,1.3936,.9089;.2479,-1.0479,.9321;-2.189,-.5245,-.9275;-2.189,-.5245,.9275;2.128,.0195,0;2.2166,.5968,.9239;2.6347,-.9495,-.0005;2.2163,.5977,-.9234; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056183912 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0083,-.5352,0;-.6536,.797,0;-1.6657,-.2742,0;.2524,-1.0442,-.9318;-.5368,1.3951,-.9092;-.5367,1.3951,.9092;.2524,-1.0442,.9318;-2.1881,-.5231,-.9268;-2.1881,-.5231,.9268;2.1329,.0209,0;2.2157,.5972,.9248;2.634,-.9507,-.0005;2.2155,.5981,-.9242; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056243108 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0019,-.5378,0;-.653,.7991,0;-1.6619,-.2762,0;.2566,-1.0405,-.9314;-.5364,1.3965,-.9095;-.5364,1.3965,.9095;.2566,-1.0405,.9314;-2.1872,-.5217,-.9261;-2.1872,-.5217,.9262;2.1379,.0223,0;2.2149,.5975,.9256;2.6333,-.952,-.0005;2.2147,.5984,-.9251; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056300838 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0121,-.5404,0;-.6523,.8013,0;-1.658,-.2783,0;.2605,-1.0367,-.9308;-.536,1.398,-.9098;-.536,1.398,.9098;.2605,-1.0367,.9308;-2.1864,-.5203,-.9255;-2.1864,-.5204,.9255;2.143,.0237,0;2.2141,.5979,.9265;2.6326,-.9532,-.0005;2.2139,.5987,-.9259; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056357137 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0223,-.543,0;-.6517,.8034,0;-1.6543,-.2803,0;.2641,-1.0328,-.9302;-.5356,1.3994,-.9102;-.5356,1.3994,.9102;.2641,-1.0328,.9302;-2.1856,-.519,-.9248;-2.1855,-.519,.9248;2.1482,.0251,0;2.2133,.5982,.9273;2.6319,-.9544,-.0005;2.2131,.5991,-.9268; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056412041 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0325,-.5457,0;-.651,.8056,0;-1.6507,-.2823,0;.2673,-1.029,-.9294;-.5352,1.4008,-.9105;-.5352,1.4008,.9105;.2673,-1.029,.9294;-2.1847,-.5176,-.9241;-2.1847,-.5177,.9241;2.1535,.0266,0;2.2126,.5986,.9281;2.6314,-.9556,-.0005;2.2123,.5994,-.9276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056465546 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0426,-.5484,0;-.6504,.8078,0;-1.6471,-.2844,0;.2702,-1.0252,-.9286;-.5348,1.4022,-.9109;-.5348,1.4022,.9109;.2702,-1.0252,.9286;-2.184,-.5163,-.9234;-2.184,-.5163,.9234;2.159,.0281,0;2.2118,.5989,.929;2.6308,-.9568,-.0005;2.2116,.5998,-.9284; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056517551 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0527,-.5511,0;-.6498,.81,0;-1.6438,-.2864,0;.2727,-1.0214,-.9277;-.5343,1.4036,-.9114;-.5343,1.4036,.9114;.2727,-1.0214,.9277;-2.1833,-.515,-.9227;-2.1833,-.515,.9228;2.1646,.0296,0;2.2111,.5993,.9298;2.6303,-.9579,-.0005;2.2109,.6002,-.9292; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056567903 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0628,-.5539,0;-.6492,.8122,0;-1.6405,-.2884,0;.2747,-1.0177,-.9268;-.5339,1.4049,-.9118;-.5338,1.4049,.9118;.2747,-1.0177,.9268;-2.1826,-.5137,-.9221;-2.1826,-.5137,.9221;2.1705,.0312,0;2.2105,.5997,.9306;2.6299,-.9591,-.0005;2.2103,.6006,-.93; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056616515 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0727,-.5567,0;-.6486,.8144,0;-1.6375,-.2904,0;.2763,-1.0141,-.9258;-.5333,1.4062,-.9123;-.5333,1.4062,.9123;.2763,-1.0141,.9258;-2.1821,-.5124,-.9214;-2.1821,-.5124,.9215;2.1765,.0328,0;2.21,.6001,.9314;2.6296,-.9602,-.0005;2.2097,.601,-.9308; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056663379 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0826,-.5597,0;-.6481,.8165,0;-1.6347,-.2924,0;.2774,-1.0107,-.9248;-.5328,1.4074,-.9128;-.5328,1.4074,.9128;.2774,-1.0107,.9247;-2.1816,-.5112,-.9208;-2.1816,-.5112,.9208;2.1829,.0345,0;2.2095,.6005,.9322;2.6294,-.9612,-.0005;2.2093,.6014,-.9316; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056708415 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0924,-.5626,0;-.6476,.8187,0;-1.6323,-.2943,0;.2779,-1.0075,-.9237;-.5323,1.4086,-.9133;-.5323,1.4086,.9133;.2779,-1.0075,.9237;-2.1814,-.5099,-.9202;-2.1814,-.51,.9202;2.1895,.0363,0;2.2092,.601,.9329;2.6294,-.9623,-.0005;2.2089,.6018,-.9324; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056751478 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.102,-.5657,0;-.6472,.8207,0;-1.6303,-.296,0;.2779,-1.0046,-.9227;-.5317,1.4097,-.9138;-.5317,1.4097,.9138;.2779,-1.0046,.9227;-2.1814,-.5087,-.9197;-2.1813,-.5087,.9197;2.1966,.0382,0;2.2089,.6014,.9337;2.6294,-.9633,-.0005;2.2087,.6023,-.9332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056792367 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1114,-.5688,0;-.6468,.8227,0;-1.6287,-.2977,0;.2773,-1.0021,-.9218;-.5311,1.4107,-.9143;-.5311,1.4107,.9143;.2773,-1.0021,.9217;-2.1816,-.5075,-.9192;-2.1816,-.5075,.9192;2.2041,.0402,0;2.2088,.6019,.9345;2.6297,-.9642,-.0005;2.2085,.6028,-.934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056830238 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1204,-.5719,0;-.6466,.8244,0;-1.6277,-.2991,0;.2761,-1.0001,-.9208;-.5305,1.4115,-.9148;-.5304,1.4115,.9148;.2761,-1.0001,.9208;-2.1823,-.5063,-.9188;-2.1822,-.5063,.9188;2.2122,.0423,0;2.2087,.6025,.9353;2.6301,-.9651,-.0005;2.2085,.6033,-.9348; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056863364 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1291,-.5751,0;-.6465,.826,0;-1.6274,-.3003,0;.2743,-.9986,-.92;-.5298,1.4122,-.9153;-.5298,1.4122,.9153;.2743,-.9986,.92;-2.1833,-.505,-.9184;-2.1833,-.505,.9184;2.2207,.0445,0;2.209,.603,.9361;2.6308,-.9659,-.0005;2.2087,.6039,-.9355; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056890103 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1373,-.5783,0;-.6465,.8273,0;-1.6278,-.3012,0;.2719,-.9978,-.9193;-.5292,1.4126,-.9157;-.5292,1.4126,.9157;.2719,-.9978,.9193;-2.1849,-.5037,-.9181;-2.1849,-.5037,.9181;2.2297,.0469,0;2.2095,.6036,.9368;2.6317,-.9667,-.0005;2.2093,.6045,-.9363; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056909669 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1449,-.5815,0;-.6467,.8282,0;-1.629,-.3018,0;.2689,-.9977,-.9187;-.5286,1.4128,-.9161;-.5286,1.4128,.9161;.269,-.9977,.9187;-2.1871,-.5023,-.9179;-2.1871,-.5023,.9179;2.2391,.0494,0;2.2104,.6043,.9375;2.633,-.9673,-.0005;2.2101,.6051,-.937; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056921248 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.152,-.5845,0;-.647,.8288,0;-1.6308,-.3021,0;.2656,-.9982,-.9183;-.528,1.4127,-.9164;-.528,1.4127,.9164;.2656,-.9982,.9182;-2.1898,-.5007,-.9177;-2.1897,-.5007,.9177;2.2489,.0519,0;2.2115,.6049,.9381;2.6347,-.9677,-.0005;2.2112,.6058,-.9376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056923786 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1584,-.5875,0;-.6475,.829,0;-1.6331,-.302,0;.2619,-.9993,-.9179;-.5275,1.4123,-.9166;-.5275,1.4123,.9166;.262,-.9993,.9179;-2.1929,-.499,-.9176;-2.1929,-.499,.9176;2.2589,.0545,0;2.2129,.6056,.9387;2.6366,-.968,-.0005;2.2127,.6065,-.9382; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056917868 26 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1644,-.5903,0;-.6482,.8288,0;-1.636,-.3017,0;.2581,-1.0008,-.9176;-.5271,1.4117,-.9167;-.5271,1.4117,.9168;.2581,-1.0008,.9176;-2.1964,-.4971,-.9175;-2.1964,-.4971,.9175;2.2691,.0571,0;2.2146,.6063,.9393;2.6388,-.9682,-.0005;2.2144,.6072,-.9388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056903741 27 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.17,-.593,0;-.649,.8284,0;-1.6392,-.3011,0;.2542,-1.0026,-.9174;-.5268,1.4109,-.9169;-.5268,1.4109,.9169;.2542,-1.0026,.9173;-2.2002,-.495,-.9174;-2.2002,-.495,.9175;2.2793,.0597,0;2.2166,.607,.9398;2.6414,-.9682,-.0005;2.2164,.6079,-.9392; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056881421 28 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1752,-.5957,0;-.6498,.8277,0;-1.6426,-.3004,0;.2502,-1.0047,-.9172;-.5265,1.4098,-.9169;-.5265,1.4098,.9169;.2502,-1.0047,.9171;-2.2043,-.4928,-.9174;-2.2043,-.4928,.9174;2.2896,.0623,0;2.2189,.6078,.9402;2.6442,-.9681,-.0005;2.2187,.6086,-.9397; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056850391 29 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1802,-.5982,0;-.6508,.8268,0;-1.6463,-.2995,0;.2461,-1.0069,-.917;-.5263,1.4086,-.917;-.5262,1.4086,.917;.2461,-1.0069,.9169;-2.2085,-.4905,-.9173;-2.2085,-.4905,.9174;2.2998,.0649,0;2.2215,.6085,.9406;2.6473,-.9678,-.0005;2.2213,.6094,-.94; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0056810918 30 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.185,-.6007,0;-.6518,.8258,0;-1.65,-.2985,0;.242,-1.0092,-.9168;-.5261,1.4073,-.917;-.5261,1.4073,.917;.242,-1.0093,.9168;-2.2128,-.4881,-.9173;-2.2128,-.4881,.9173;2.3101,.0675,0;2.2244,.6093,.9409;2.6508,-.9674,-.0005;2.2242,.6102,-.9404; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055666001 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0907,-.5154,0;-.658,.7807,0;-1.6982,-.2591,0;.2121,-1.0701,-.9308;-.5397,1.3832,-.9076;-.5397,1.3832,.9076;.2121,-1.0701,.9308;-2.1957,-.5339,-.9318;-2.1957,-.5339,.9318;2.0944,.01,0;2.2223,.5944,.9177;2.6399,-.9402,-.0005;2.222,.5953,-.9172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055596655 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.101,-.513,0;-.6584,.7787,0;-1.7024,-.2573,0;.2067,-1.0728,-.9301;-.5401,1.3817,-.9074;-.5401,1.3817,.9074;.2067,-1.0729,.93;-2.1967,-.5354,-.9323;-2.1967,-.5354,.9323;2.0896,.0087,0;2.223,.5941,.9168;2.6406,-.9389,-.0005;2.2228,.595,-.9162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055528090 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.1113,-.5106,0;-.6588,.7767,0;-1.7066,-.2556,0;.2014,-1.0752,-.9292;-.5405,1.3803,-.9073;-.5405,1.3803,.9073;.2014,-1.0753,.9291;-2.1978,-.5367,-.9329;-2.1977,-.5367,.9329;2.0849,.0073,0;2.2236,.5937,.9159;2.6411,-.9376,-.0005;2.2234,.5946,-.9153; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055459651 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.1217,-.5082,0;-.6591,.7747,0;-1.7109,-.2538,0;.1962,-1.0775,-.9281;-.541,1.3788,-.9072;-.541,1.3788,.9072;.1962,-1.0775,.9281;-2.1989,-.5381,-.9334;-2.1989,-.5381,.9334;2.0802,.006,0;2.2242,.5932,.9149;2.6416,-.9363,-.0005;2.2239,.5941,-.9144; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055391546 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.132,-.5058,0;-.6594,.7726,0;-1.7152,-.252,0;.1912,-1.0795,-.927;-.5416,1.3774,-.9071;-.5416,1.3774,.9071;.1912,-1.0795,.927;-2.2,-.5394,-.9339;-2.2,-.5394,.9339;2.0755,.0046,0;2.2246,.5928,.914;2.642,-.935,-.0005;2.2244,.5937,-.9134; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055323979 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.1423,-.5034,0;-.6596,.7706,0;-1.7196,-.2503,0;.1864,-1.0813,-.9257;-.5422,1.3759,-.9069;-.5421,1.3759,.9069;.1864,-1.0813,.9257;-2.2012,-.5408,-.9343;-2.2012,-.5408,.9344;2.0707,.0033,0;2.225,.5923,.913;2.6422,-.9337,-.0005;2.2247,.5932,-.9125; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055257170 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.1527,-.5009,0;-.6598,.7684,0;-1.7239,-.2485,0;.1818,-1.0829,-.9243;-.5428,1.3745,-.9068;-.5428,1.3745,.9068;.1818,-1.0829,.9243;-2.2024,-.5421,-.9348;-2.2024,-.5421,.9348;2.066,.0019,0;2.2252,.5918,.912;2.6423,-.9324,-.0005;2.225,.5927,-.9115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055191357 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.163,-.4985,0;-.66,.7663,0;-1.7283,-.2467,0;.1774,-1.0843,-.9228;-.5434,1.3731,-.9066;-.5434,1.3731,.9066;.1774,-1.0843,.9228;-2.2037,-.5435,-.9353;-2.2037,-.5435,.9353;2.0612,.0006,0;2.2254,.5912,.9111;2.6423,-.9312,-.0005;2.2251,.5921,-.9105; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055126786 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.1733,-.4961,0;-.6601,.7641,0;-1.7327,-.2449,0;.1734,-1.0855,-.9212;-.5442,1.3717,-.9064;-.5442,1.3717,.9064;.1734,-1.0855,.9212;-2.205,-.5448,-.9357;-2.205,-.5448,.9357;2.0564,-.0008,0;2.2254,.5906,.9101;2.6422,-.93,-.0005;2.2252,.5915,-.9096; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055063707 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.1836,-.4936,0;-.6601,.7618,0;-1.7371,-.2431,0;.1697,-1.0865,-.9195;-.5449,1.3702,-.9062;-.5449,1.3702,.9062;.1697,-1.0866,.9195;-2.2063,-.5462,-.9361;-2.2063,-.5462,.9361;2.0516,-.0022,0;2.2253,.59,.9091;2.6419,-.9289,-.0005;2.2251,.5909,-.9086; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0055002368 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.1939,-.4912,0;-.6601,.7595,0;-1.7415,-.2413,0;.1663,-1.0873,-.9178;-.5457,1.3688,-.906;-.5457,1.3688,.906;.1663,-1.0874,.9177;-2.2076,-.5476,-.9365;-2.2076,-.5476,.9365;2.0468,-.0035,0;2.225,.5893,.9081;2.6414,-.9278,-.0005;2.2248,.5902,-.9076; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054943015 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2041,-.4887,0;-.6601,.7572,0;-1.746,-.2394,0;.1633,-1.088,-.9159;-.5466,1.3674,-.9057;-.5466,1.3674,.9057;.1633,-1.088,.9159;-2.209,-.5489,-.9369;-2.209,-.549,.9369;2.0419,-.0049,0;2.2247,.5886,.9071;2.6407,-.9268,-.0005;2.2244,.5895,-.9066; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054885889 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2143,-.4863,0;-.66,.7548,0;-1.7504,-.2375,0;.1607,-1.0884,-.914;-.5475,1.366,-.9054;-.5475,1.366,.9054;.1607,-1.0884,.914;-2.2103,-.5504,-.9373;-2.2103,-.5504,.9373;2.037,-.0063,0;2.2241,.5879,.9061;2.6399,-.9258,-.0005;2.2239,.5888,-.9056; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054831224 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2245,-.4838,0;-.6599,.7523,0;-1.7548,-.2356,0;.1585,-1.0886,-.912;-.5484,1.3646,-.9051;-.5484,1.3646,.9051;.1585,-1.0887,.912;-2.2117,-.5518,-.9376;-2.2117,-.5518,.9376;2.0321,-.0077,0;2.2235,.5871,.9051;2.6389,-.9248,-.0005;2.2232,.588,-.9046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054779246 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2347,-.4813,0;-.6598,.7498,0;-1.7593,-.2336,0;.1567,-1.0887,-.91;-.5493,1.3631,-.9048;-.5493,1.3631,.9048;.1567,-1.0887,.91;-2.2131,-.5533,-.9379;-2.2131,-.5533,.9379;2.0271,-.009,0;2.2227,.5863,.9042;2.6377,-.924,-.0005;2.2224,.5871,-.9036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054730176 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2448,-.4788,0;-.6595,.7473,0;-1.7637,-.2316,0;.1554,-1.0886,-.908;-.5503,1.3617,-.9045;-.5503,1.3617,.9045;.1554,-1.0886,.908;-2.2144,-.5548,-.9382;-2.2144,-.5548,.9382;2.0221,-.0104,0;2.2217,.5854,.9032;2.6363,-.9232,-.0005;2.2215,.5863,-.9027; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054684229 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2549,-.4763,0;-.6593,.7447,0;-1.7681,-.2296,0;.1546,-1.0883,-.906;-.5514,1.3602,-.9041;-.5513,1.3602,.9041;.1546,-1.0884,.9059;-2.2158,-.5563,-.9385;-2.2158,-.5563,.9385;2.0171,-.0118,0;2.2206,.5845,.9022;2.6347,-.9224,-.0005;2.2204,.5854,-.9017; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054641614 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.265,-.4738,0;-.659,.742,0;-1.7725,-.2275,0;.1542,-1.0879,-.9039;-.5524,1.3588,-.9037;-.5524,1.3588,.9037;.1542,-1.088,.9039;-2.2172,-.5578,-.9387;-2.2171,-.5578,.9387;2.0119,-.0132,0;2.2194,.5836,.9012;2.6329,-.9218,-.0005;2.2192,.5845,-.9007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054602533 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.275,-.4712,0;-.6587,.7393,0;-1.7769,-.2254,0;.1543,-1.0874,-.9019;-.5535,1.3573,-.9032;-.5535,1.3573,.9032;.1543,-1.0874,.9018;-2.2185,-.5594,-.9389;-2.2185,-.5594,.939;2.0068,-.0146,0;2.218,.5827,.9003;2.6309,-.9212,-.0005;2.2178,.5835,-.8998; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054567180 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2849,-.4687,0;-.6583,.7365,0;-1.7814,-.2233,0;.1548,-1.0867,-.8999;-.5546,1.3558,-.9028;-.5545,1.3558,.9028;.1548,-1.0868,.8998;-2.2198,-.561,-.9391;-2.2198,-.561,.9391;2.0016,-.0159,0;2.2165,.5817,.8994;2.6287,-.9206,-.0005;2.2163,.5826,-.8988; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054535742 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.2948,-.4662,0;-.6578,.7337,0;-1.7858,-.2211,0;.1559,-1.0859,-.8979;-.5556,1.3542,-.9023;-.5556,1.3542,.9023;.1559,-1.086,.8978;-2.2211,-.5626,-.9393;-2.2211,-.5626,.9393;1.9964,-.0173,0;2.2149,.5807,.8984;2.6263,-.9202,-.0005;2.2147,.5816,-.8979; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054508396 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3046,-.4636,0;-.6573,.7308,0;-1.7902,-.2189,0;.1575,-1.085,-.8959;-.5568,1.3526,-.9019;-.5567,1.3526,.9019;.1575,-1.0851,.8959;-2.2224,-.5643,-.9394;-2.2224,-.5643,.9394;1.9911,-.0187,0;2.2131,.5797,.8975;2.6238,-.9198,-.0005;2.2129,.5805,-.897; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054485309 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3144,-.4611,0;-.6568,.7279,0;-1.7946,-.2166,0;.1595,-1.0841,-.894;-.5579,1.351,-.9014;-.5579,1.351,.9014;.1595,-1.0841,.894;-2.2237,-.566,-.9395;-2.2236,-.566,.9395;1.9859,-.02,0;2.2112,.5786,.8966;2.621,-.9195,-.0005;2.211,.5795,-.8961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054466639 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3241,-.4586,0;-.6562,.7248,0;-1.799,-.2142,0;.162,-1.083,-.8922;-.559,1.3493,-.9008;-.559,1.3493,.9008;.162,-1.083,.8921;-2.2249,-.5677,-.9395;-2.2249,-.5677,.9395;1.9806,-.0213,0;2.2092,.5776,.8958;2.618,-.9193,-.0005;2.209,.5784,-.8953; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054452531 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3336,-.4561,0;-.6556,.7217,0;-1.8034,-.2118,0;.165,-1.0818,-.8904;-.56,1.3476,-.9003;-.56,1.3476,.9003;.165,-1.0819,.8903;-2.2261,-.5694,-.9395;-2.2261,-.5694,.9396;1.9753,-.0226,0;2.2071,.5765,.8949;2.6148,-.9191,-.0005;2.2069,.5774,-.8944; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054443115 26 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3432,-.4536,0;-.6549,.7186,0;-1.8079,-.2094,0;.1686,-1.0807,-.8887;-.5611,1.3458,-.8998;-.5611,1.3458,.8998;.1686,-1.0807,.8886;-2.2274,-.5712,-.9395;-2.2273,-.5712,.9395;1.97,-.0238,0;2.2049,.5755,.8941;2.6114,-.9191,-.0005;2.2047,.5763,-.8936; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054438505 27 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3526,-.4511,0;-.6541,.7153,0;-1.8124,-.2068,0;.1726,-1.0794,-.887;-.5621,1.3439,-.8992;-.5621,1.3439,.8992;.1726,-1.0795,.887;-2.2286,-.573,-.9395;-2.2286,-.573,.9395;1.9648,-.025,0;2.2026,.5744,.8933;2.6079,-.9191,-.0005;2.2024,.5752,-.8928; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054438797 28 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3619,-.4486,0;-.6533,.7119,0;-1.8169,-.2042,0;.1771,-1.0782,-.8855;-.5631,1.3419,-.8986;-.5631,1.3419,.8986;.1771,-1.0782,.8854;-2.2298,-.5748,-.9394;-2.2298,-.5748,.9394;1.9595,-.0261,0;2.2002,.5733,.8926;2.6041,-.9192,-.0005;2.2,.5742,-.8921; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054444055 29 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3711,-.4462,0;-.6525,.7085,0;-1.8216,-.2014,0;.1821,-1.0769,-.884;-.5641,1.3397,-.8981;-.5641,1.3398,.8981;.1821,-1.077,.884;-2.231,-.5766,-.9392;-2.231,-.5766,.9392;1.9544,-.0271,0;2.1977,.5723,.8919;2.6002,-.9194,-.0005;2.1975,.5731,-.8914; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 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 -0.0054454311 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= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 30 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.3801,-.4438,0;-.6515,.7048,0;-1.8263,-.1986,0;.1876,-1.0757,-.8827;-.5649,1.3375,-.8975;-.5649,1.3375,.8975;.1876,-1.0757,.8826;-2.2322,-.5784,-.939;-2.2322,-.5784,.9391;1.9493,-.028,0;2.1952,.5713,.8913;2.596,-.9196,-.0005;2.195,.5721,-.8908; 1 open 1 0 1 -157.494979126389 -157.509023836659 -0.014044710270 -157.523288388120 -0.014264551461 -157.525275444232 -0.001987056112 -157.525540931354 -0.000265487122 -157.525700725534 -0.000159794180 -157.525709169143 -0.000008443609 -157.525710902928 -0.000001733785 -157.525711494180 -0.000000591252 -157.525711696228 -0.000000202048 -157.525700397432 0.000011298797 -157.525700464238 -0.000000066806 -157.525700470012 -0.000000005774 -157.525700472893 -0.000000002880 -157.525700473681 -0.000000000788 -157.525700473866 -0.000000000185 -157.525700473906 -0.000000000041 -157.525700473915 -0.000000000008 -157.525700473918 -0.000000000003 -157.525700473920 -0.000000000002 -157.525700474 20 0.7809 1.554561681910e+02 -6.067248307635e+02 1.718649639422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7809 Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111 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. 3847 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=60498931. 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= 5151 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 6.64D-15 2.38D-09 XBig12= 2.40D-01 2.69D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.64D-15 2.38D-09 XBig12= 1.34D-02 3.00D-02. 36 vectors produced by pass 2 Test12= 6.64D-15 2.38D-09 XBig12= 4.62D-04 4.62D-03. 36 vectors produced by pass 3 Test12= 6.64D-15 2.38D-09 XBig12= 1.31D-05 6.88D-04. 36 vectors produced by pass 4 Test12= 6.64D-15 2.38D-09 XBig12= 1.55D-07 6.72D-05. 36 vectors produced by pass 5 Test12= 6.64D-15 2.38D-09 XBig12= 1.34D-09 6.03D-06. 35 vectors produced by pass 6 Test12= 6.64D-15 2.38D-09 XBig12= 1.11D-11 4.52D-07. 13 vectors produced by pass 7 Test12= 6.64D-15 2.38D-09 XBig12= 6.40D-14 3.35D-08. 1 vectors produced by pass 8 Test12= 6.64D-15 2.38D-09 XBig12= 5.08D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 265 with 36 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 76.089 2.731 42.717 0.000 -0.000 43.348 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C H H H H H H C H H H 13 13 13 1 1 1 1 1 1 13 1 1 1 0.10146 0.01289 0.16266 0.01205 0.00058 0.00058 0.01205 -0.00492 -0.00492 0.35286 -0.00779 -0.00745 -0.00779 114.06597 14.49302 182.86035 53.88060 2.57028 2.57086 53.88178 -21.98545 -21.98585 396.67824 -34.82452 -33.30480 -34.82565 40.70158 5.17147 65.24912 19.22594 0.91714 0.91735 19.22636 -7.84495 -7.84510 141.54466 -12.42625 -11.88398 -12.42666 38.04831 4.83435 60.99565 17.97263 0.85735 0.85755 17.97303 -7.33356 -7.33369 132.31762 -11.61621 -11.10928 -11.61659 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.150063 0.026456 0.184447 0.009419 0.000338 0.000339 0.009419 -0.002699 -0.002700 0.662466 -0.006537 0.014001 -0.006541 0.070123 0.012899 0.076240 0.001497 0.001990 0.001990 0.001497 -0.016058 -0.016058 -0.294189 -0.016960 0.034221 -0.016870 0.079940 -0.039355 -0.260686 -0.010915 -0.002329 -0.002329 -0.010916 0.018757 0.018758 -0.368277 0.023496 -0.048222 0.023410 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.084552 -0.055101 -0.387837 0.001255 -0.000618 -0.000618 0.001255 -0.007993 -0.007993 0.277504 0.015009 -0.030234 0.015004 0.000000 -0.000000 -0.000003 0.003796 -0.001029 0.001029 -0.003796 0.025664 -0.025664 -0.000003 0.007216 -0.000024 -0.007192 0.000000 0.000000 0.000003 0.001479 -0.006635 0.006635 -0.001479 0.015193 -0.015193 -0.000001 0.044963 0.000045 -0.045008 0.9469 0.3216 -0.0 0.0 -0.0 1.0 -0.3216 0.9469 0.0 -0.1788 0.0799 0.0988 -23.991 10.727 13.264 -8.561 3.828 4.733 -8.003 3.578 4.424 1 C 13 -0.0 -0.0 1.0 0.6625 0.749 0.0 0.749 -0.6625 -0.0 -0.0394 -0.0358 0.0752 -5.281 -4.809 10.09 -1.884 -1.716 3.6 -1.762 -1.604 3.366 2 C 13 0.6564 0.7544 -1.0E-4 1.0E-4 1.0E-4 1.0 0.7544 -0.6564 -0.0 -0.2612 -0.2607 0.5219 -35.057 -34.982 70.039 -12.509 -12.482 24.992 -11.694 -11.669 23.362 3 C 13 -0.1706 -0.0936 0.9809 -0.182 0.9813 0.062 0.9684 0.168 0.1845 -0.0117 0.0014 0.0104 -6.251 0.724 5.527 -2.231 0.258 1.972 -2.085 0.242 1.844 4 H 1 0.154 0.5797 0.8002 0.9879 -0.1038 -0.115 0.0164 0.8082 -0.5886 -0.0073 5.0E-4 0.0068 -3.913 0.279 3.634 -1.396 0.1 1.297 -1.305 0.093 1.212 5 H 1 -0.154 -0.5796 0.8002 0.9879 -0.1038 0.115 0.0164 0.8082 0.5886 -0.0073 5.0E-4 0.0068 -3.913 0.279 3.634 -1.396 0.1 1.297 -1.305 0.093 1.212 6 H 1 0.1706 0.0936 0.9809 -0.182 0.9813 -0.062 0.9684 0.1679 -0.1845 -0.0117 0.0014 0.0104 -6.252 0.724 5.527 -2.231 0.258 1.972 -2.085 0.242 1.844 7 H 1 0.5687 0.672 -0.4743 -0.6453 0.7221 0.2493 0.51 0.1643 0.8443 -0.0335 -0.0037 0.0372 -17.898 -1.958 19.856 -6.386 -0.699 7.085 -5.97 -0.653 6.623 8 H 1 0.5687 0.672 0.4743 -0.6453 0.7221 -0.2493 -0.51 -0.1643 0.8443 -0.0335 -0.0037 0.0372 -17.898 -1.958 19.856 -6.386 -0.699 7.085 -5.97 -0.653 6.623 9 H 1 -0.2598 0.9657 0.001 3.0E-4 -9.0E-4 1.0 0.9657 0.2598 -0.0 -0.3689 -0.3683 0.7371 -49.497 -49.419 98.917 -17.662 -17.634 35.296 -16.511 -16.485 32.995 10 C 13 -0.2152 0.8362 -0.5045 0.9504 0.0605 -0.3051 0.2246 0.5451 0.8077 -0.0479 -0.0079 0.0558 -25.584 -4.214 29.798 -9.129 -1.504 10.633 -8.534 -1.406 9.939 11 H 1 1.0E-4 -5.0E-4 1.0 0.8115 0.5843 2.0E-4 -0.5843 0.8115 5.0E-4 -0.0482 -0.0078 0.056 -25.729 -4.145 29.874 -9.181 -1.479 10.66 -8.582 -1.383 9.965 12 H 1 -1.34641890e-01 6.06657457e-03 1.28010213e-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 6 6 6 1 1 1 1 1 1 6 1 1 1 -0.000009827 -0.000017358 0.000000274 -0.000008089 0.000019425 0.000000678 -0.000007686 0.000026657 -0.000000683 -0.000006002 -0.000013861 0.000007372 0.000001683 0.000003891 0.000002272 0.000001850 0.000003953 -0.000002297 -0.000005667 -0.000014805 -0.000008376 0.000010168 -0.000012268 -0.000001675 0.000009784 -0.000012245 0.000002246 -0.000005926 0.000009345 0.000000241 0.000008064 0.000004122 -0.000001477 0.000003449 0.000000033 0.000000722 0.000008198 0.000003111 0.000000704 0.000026657 0.000008867 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) open 1 0 1 -157.525598318708 -157.525789423766 -0.000191105058 -157.525843883691 -0.000054459926 -157.525861025365 -0.000017141674 -157.525875317703 -0.000014292338 -157.525876375917 -0.000001058214 -157.525863329894 0.000013046023 -157.525863416503 -0.000000086609 -157.525863425980 -0.000000009477 -157.525863428511 -0.000000002531 -157.525863429582 -0.000000001071 -157.525863429714 -0.000000000132 -157.525863429740 -0.000000000026 -157.525863429746 -0.000000000006 -157.525863429747 -0.000000000001 -157.525863429748 -0.000000000001 -157.525863430 16 0.7783 1.554617306435e+02 -6.067670125804e+02 1.718836182654e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7783 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.526082827973 -157.526268905973 -0.000186078000 -157.526319357046 -0.000050451073 -157.526334925460 -0.000015568414 -157.526347600443 -0.000012674983 -157.526348610586 -0.000001010144 -157.526335164257 0.000013446329 -157.526335244751 -0.000000080494 -157.526335253428 -0.000000008677 -157.526335255876 -0.000000002447 -157.526335256973 -0.000000001097 -157.526335257129 -0.000000000155 -157.526335257164 -0.000000000035 -157.526335257173 -0.000000000009 -157.526335257176 -0.000000000003 -157.526335257177 -0.000000000001 -157.526335257 16 0.7755 1.554674195851e+02 -6.068101654602e+02 1.719027796340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7755 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.526845187738 -157.527026419633 -0.000181231895 -157.527072567500 -0.000046147868 -157.527086463859 -0.000013896358 -157.527097454092 -0.000010990234 -157.527098388416 -0.000000934324 -157.527085326216 0.000013062200 -157.527085392026 -0.000000065810 -157.527085398731 -0.000000006705 -157.527085400747 -0.000000002016 -157.527085401618 -0.000000000871 -157.527085401727 -0.000000000109 -157.527085401750 -0.000000000024 -157.527085401759 -0.000000000008 -157.527085401758 0.000000000001 -157.527085401761 -0.000000000003 -157.527085402 16 0.7725 1.554735161028e+02 -6.068576608878e+02 1.719238582525e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7725 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.527851796738 -157.528026860909 -0.000175064172 -157.528068409116 -0.000041548207 -157.528080567806 -0.000012158690 -157.528089820863 -0.000009253057 -157.528090655280 -0.000000834417 -157.528077655717 0.000012999563 -157.528077733004 -0.000000077287 -157.528077738709 -0.000000005706 -157.528077740577 -0.000000001867 -157.528077740999 -0.000000000423 -157.528077741108 -0.000000000109 -157.528077741131 -0.000000000023 -157.528077741134 -0.000000000003 -157.528077741136 -0.000000000002 -157.528077741136 0.000000000000 -157.528077741 16 0.7697 1.554795826089e+02 -6.069064496832e+02 1.719455319141e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7697 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.529064090169 -157.529232633328 -0.000168543159 -157.529269670331 -0.000037037004 -157.529280178731 -0.000010508400 -157.529287789409 -0.000007610678 -157.529288512954 -0.000000723545 -157.529273489333 0.000015023621 -157.529273637916 -0.000000148584 -157.529273646436 -0.000000008519 -157.529273649742 -0.000000003306 -157.529273650165 -0.000000000423 -157.529273650270 -0.000000000105 -157.529273650288 -0.000000000018 -157.529273650292 -0.000000000004 -157.529273650293 -0.000000000001 -157.529273650 15 0.7671 1.554855352620e+02 -6.069558258398e+02 1.719674467035e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7671 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.530443876458 -157.530605869959 -0.000161993501 -157.530638689867 -0.000032819908 -157.530647695205 -0.000009005338 -157.530653861737 -0.000006166532 -157.530654477174 -0.000000615437 -157.530634967087 0.000019510088 -157.530635189723 -0.000000222636 -157.530635202395 -0.000000012673 -157.530635207804 -0.000000005408 -157.530635208572 -0.000000000769 -157.530635208774 -0.000000000202 -157.530635208832 -0.000000000058 -157.530635208849 -0.000000000017 -157.530635208850 -0.000000000001 -157.530635208850 -0.000000000001 -157.530635209 16 0.7648 1.554913628161e+02 -6.070052660715e+02 1.719893211298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.531954824720 -157.532110300936 -0.000155476216 -157.532139176166 -0.000028875230 -157.532146807655 -0.000007631489 -157.532151695168 -0.000004887513 -157.532152204253 -0.000000509085 -157.532127267386 0.000024936867 -157.532127460853 -0.000000193466 -157.532127471891 -0.000000011039 -157.532127476792 -0.000000004900 -157.532127477465 -0.000000000673 -157.532127477628 -0.000000000163 -157.532127477670 -0.000000000042 -157.532127477681 -0.000000000011 -157.532127477682 -0.000000000001 -157.532127477683 -0.000000000001 -157.532127478 16 0.7628 1.554970875617e+02 -6.070541449795e+02 1.720108115596e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.533562445857 -157.533711435746 -0.000148989888 -157.533736661932 -0.000025226187 -157.533743078435 -0.000006416502 -157.533746879126 -0.000003800691 -157.533747301150 -0.000000422024 -157.533718646247 0.000028654904 -157.533718754630 -0.000000108383 -157.533718760649 -0.000000006019 -157.533718763191 -0.000000002542 -157.533718763520 -0.000000000329 -157.533718763586 -0.000000000065 -157.533718763597 -0.000000000011 -157.533718763597 0.000000000000 -157.533718764 14 0.7611 1.555027300420e+02 -6.071017149546e+02 1.720315169915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7611 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.535235400352 -157.535378212412 -0.000142812060 -157.535400223862 -0.000022011450 -157.535405635259 -0.000005411396 -157.535408564871 -0.000002929612 -157.535408909829 -0.000000344958 -157.535379505712 0.000029404117 -157.535379585491 -0.000000079780 -157.535379590838 -0.000000005347 -157.535379592360 -0.000000001522 -157.535379592811 -0.000000000451 -157.535379592905 -0.000000000094 -157.535379592924 -0.000000000019 -157.535379592929 -0.000000000005 -157.535379592930 -0.000000000001 -157.535379593 15 0.7597 1.555082953421e+02 -6.071471490486e+02 1.720510119545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.536946177756 -157.537083341326 -0.000137163570 -157.537102661050 -0.000019319725 -157.537107294199 -0.000004633148 -157.537109556473 -0.000002262274 -157.537109837292 -0.000000280819 -157.537082168367 0.000027668925 -157.537082269580 -0.000000101213 -157.537082277801 -0.000000008221 -157.537082279419 -0.000000001618 -157.537082280145 -0.000000000726 -157.537082280258 -0.000000000113 -157.537082280276 -0.000000000018 -157.537082280281 -0.000000000005 -157.537082280281 -0.000000000000 -157.537082280 15 0.7586 1.555137944644e+02 -6.071895576969e+02 1.720688488538e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.538669883202 -157.538801780848 -0.000131897646 -157.538818838426 -0.000017057578 -157.538822857559 -0.000004019134 -157.538824603228 -0.000001745668 -157.538824827035 -0.000000223807 -157.538800908769 0.000023918266 -157.538801047600 -0.000000138832 -157.538801059659 -0.000000012059 -157.538801061740 -0.000000002081 -157.538801062692 -0.000000000953 -157.538801062854 -0.000000000162 -157.538801062880 -0.000000000025 -157.538801062886 -0.000000000007 -157.538801062886 -0.000000000000 -157.538801063 15 0.7577 1.555192509228e+02 -6.072279336737e+02 1.720845192795e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.540382689034 -157.540509405372 -0.000126716338 -157.540524511358 -0.000015105987 -157.540528034016 -0.000003522657 -157.540529382280 -0.000001348265 -157.540511277448 0.000018104832 -157.540511470913 -0.000000193465 -157.540511495618 -0.000000024705 -157.540511510894 -0.000000015275 -157.540511514535 -0.000000003642 -157.540511515063 -0.000000000528 -157.540511515139 -0.000000000076 -157.540511515147 -0.000000000008 -157.540511515148 -0.000000000001 -157.540511515 14 0.7570 1.555246688831e+02 -6.072610777347e+02 1.720974228785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7570 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.542062768269 -157.542184276765 -0.000121508495 -157.542197721613 -0.000013444848 -157.542200850444 -0.000003128831 -157.542201903501 -0.000001053057 -157.542189995781 0.000011907720 -157.542190171941 -0.000000176159 -157.542190192849 -0.000000020909 -157.542190205468 -0.000000012619 -157.542190208344 -0.000000002876 -157.542190208755 -0.000000000410 -157.542190208811 -0.000000000056 -157.542190208818 -0.000000000007 -157.542190208818 -0.000000000000 -157.542190209 14 0.7564 1.555300257870e+02 -6.072875512318e+02 1.721068571556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7564 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.543691243707 -157.543807493419 -0.000116249712 -157.543819560667 -0.000012067248 -157.543822371278 -0.000002810611 -157.543823204665 -0.000000833386 -157.543816397164 0.000006807501 -157.543816534476 -0.000000137312 -157.543816550140 -0.000000015664 -157.543816559166 -0.000000009026 -157.543816561170 -0.000000002004 -157.543816561435 -0.000000000265 -157.543816561475 -0.000000000040 -157.543816561479 -0.000000000005 -157.543816561479 0.000000000000 -157.543816561 14 0.7560 1.555353087975e+02 -6.073055607269e+02 1.721119587847e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.545252630186 -157.545363336748 -0.000110706562 -157.545374246147 -0.000010909399 -157.545376799999 -0.000002553852 -157.545377479561 -0.000000679562 -157.545374931679 0.000002547882 -157.545375034005 -0.000000102326 -157.545375045064 -0.000000011059 -157.545375050778 -0.000000005714 -157.545375052153 -0.000000001375 -157.545375052334 -0.000000000181 -157.545375052359 -0.000000000025 -157.545375052361 -0.000000000001 -157.545375052 13 0.7556 1.555405194471e+02 -6.073127983900e+02 1.721116074504e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.546735311274 -157.546840025198 -0.000104713924 -157.546849929208 -0.000009904010 -157.546852259212 -0.000002330005 -157.546852824080 -0.000000564868 -157.546853847779 -0.000001023699 -157.546853907448 -0.000000059669 -157.546853912398 -0.000000004950 -157.546853914619 -0.000000002221 -157.546853915140 -0.000000000521 -157.546853915230 -0.000000000090 -157.546853915240 -0.000000000009 -157.546853915242 -0.000000000002 -157.546853915 13 0.7554 1.555456010653e+02 -6.073064083371e+02 1.721044279431e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.548132317858 -157.548230908014 -0.000098590156 -157.548240023366 -0.000009115352 -157.548242177186 -0.000002153820 -157.548242672420 -0.000000495233 -157.548242509981 0.000000162439 -157.548242666480 -0.000000156499 -157.548242676834 -0.000000010354 -157.548242678194 -0.000000001360 -157.548242678555 -0.000000000362 -157.548242678587 -0.000000000032 -157.548242678590 -0.000000000003 -157.548242678590 -0.000000000000 -157.548242679 13 0.7552 1.555504216347e+02 -6.072830557275e+02 1.720888437309e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.549437426729 -157.549529680598 -0.000092253869 -157.549538089817 -0.000008409219 -157.549540075167 -0.000001985350 -157.549540510868 -0.000000435701 -157.549533369393 0.000007141474 -157.549533590949 -0.000000221556 -157.549533606285 -0.000000015336 -157.549533608157 -0.000000001872 -157.549533608737 -0.000000000580 -157.549533608795 -0.000000000059 -157.549533608805 -0.000000000010 -157.549533608806 -0.000000000001 -157.549533608807 -0.000000000001 -157.549533609 14 0.7550 1.555548194250e+02 -6.072389002065e+02 1.720630550398e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.550641921641 -157.550726496432 -0.000084574791 -157.550734017016 -0.000007520584 -157.550735781897 -0.000001764882 -157.550736142613 -0.000000360716 -157.550723791502 0.000012351111 -157.550723860783 -0.000000069281 -157.550723864252 -0.000000003469 -157.550723864793 -0.000000000542 -157.550723864926 -0.000000000133 -157.550723864944 -0.000000000018 -157.550723864945 -0.000000000002 -157.550723865 12 0.7548 1.555585841410e+02 -6.071698127056e+02 1.720251121572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.551740950141 -157.551816635410 -0.000075685269 -157.551823208020 -0.000006572609 -157.551824725484 -0.000001517464 -157.551825017130 -0.000000291645 -157.551814200760 0.000010816370 -157.551814266025 -0.000000065266 -157.551814272262 -0.000000006237 -157.551814273676 -0.000000001413 -157.551814274261 -0.000000000585 -157.551814274326 -0.000000000065 -157.551814274333 -0.000000000007 -157.551814274333 -0.000000000001 -157.551814274 13 0.7548 1.555614886614e+02 -6.070719967837e+02 1.719732162339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.552741157082 -157.552807286327 -0.000066129245 -157.552813023171 -0.000005736844 -157.552814301438 -0.000001278267 -157.552814550493 -0.000000249055 -157.552808334190 0.000006216303 -157.552808425265 -0.000000091075 -157.552808434252 -0.000000008987 -157.552808436147 -0.000000001895 -157.552808436875 -0.000000000728 -157.552808436953 -0.000000000078 -157.552808436963 -0.000000000010 -157.552808436965 -0.000000000002 -157.552808437 13 0.7547 1.555633758631e+02 -6.069424298599e+02 1.719059873838e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.553654199421 -157.553710463167 -0.000056263746 -157.553715466470 -0.000005003303 -157.553716517338 -0.000001050868 -157.553716739655 -0.000000222317 -157.553714360954 0.000002378701 -157.553714439598 -0.000000078645 -157.553714446550 -0.000000006952 -157.553714448046 -0.000000001497 -157.553714448574 -0.000000000528 -157.553714448630 -0.000000000056 -157.553714448638 -0.000000000007 -157.553714448639 -0.000000000001 -157.553714449 13 0.7546 1.555641387919e+02 -6.067797410367e+02 1.718229009667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.554492689578 -157.554539624844 -0.000046935266 -157.554544000923 -0.000004376079 -157.554544844746 -0.000000843823 -157.554545040585 -0.000000195838 -157.554545899597 -0.000000859013 -157.554545959452 -0.000000059855 -157.554545963070 -0.000000003618 -157.554545964037 -0.000000000967 -157.554545964295 -0.000000000259 -157.554545964331 -0.000000000036 -157.554545964337 -0.000000000006 -157.554545964338 -0.000000000000 -157.554545964 13 0.7546 1.555637074662e+02 -6.065860253582e+02 1.717250477943e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.555270057672 -157.555309032882 -0.000038975210 -157.555312869722 -0.000003836840 -157.555313520841 -0.000000651119 -157.555313693100 -0.000000172259 -157.555317735249 -0.000004042149 -157.555317821368 -0.000000086119 -157.555317825395 -0.000000004027 -157.555317826307 -0.000000000912 -157.555317826489 -0.000000000182 -157.555317826516 -0.000000000027 -157.555317826521 -0.000000000005 -157.555317826522 -0.000000000001 -157.555317827 13 0.7546 1.555622239867e+02 -6.063673728355e+02 1.716153164097e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.555994768954 -157.556027096159 -0.000032327205 -157.556030355600 -0.000003259441 -157.556030841977 -0.000000486377 -157.556030981412 -0.000000139435 -157.556041543113 -0.000010561700 -157.556041646152 -0.000000103040 -157.556041652293 -0.000000006141 -157.556041653544 -0.000000001251 -157.556041653898 -0.000000000354 -157.556041653946 -0.000000000048 -157.556041653953 -0.000000000008 -157.556041653954 -0.000000000001 -157.556041654 13 0.7546 1.555599633841e+02 -6.061303344379e+02 1.714968505568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.556673316569 -157.556700659406 -0.000027342837 -157.556703488172 -0.000002828766 -157.556703861416 -0.000000373244 -157.556725107880 -0.000021246464 -157.556725264219 -0.000000156339 -157.556725279856 -0.000000015637 -157.556725282612 -0.000000002756 -157.556725283719 -0.000000001107 -157.556725283797 -0.000000000077 -157.556725283803 -0.000000000006 -157.556725283804 -0.000000000001 -157.556725284 12 0.7546 1.555570415267e+02 -6.058802606548e+02 1.713722737668e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.557318281290 -157.557342334639 -0.000024053350 -157.557344973505 -0.000002638866 -157.557345305274 -0.000000331769 -157.557373495882 -0.000028190608 -157.557373560743 -0.000000064861 -157.557373565532 -0.000000004789 -157.557373566744 -0.000000001212 -157.557373567150 -0.000000000406 -157.557373567207 -0.000000000057 -157.557373567211 -0.000000000004 -157.557373567 11 0.7546 1.555536931111e+02 -6.056224606051e+02 1.712440597702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.557938929307 -157.557960789988 -0.000021860681 -157.557963293440 -0.000002503452 -157.557963603584 -0.000000310144 -157.557989365140 -0.000025761556 -157.557989507444 -0.000000142303 -157.557989512901 -0.000000005457 -157.557989514043 -0.000000001142 -157.557989514203 -0.000000000160 -157.557989514222 -0.000000000020 -157.557989514226 -0.000000000004 -157.557989514 11 0.7546 1.555501034829e+02 -6.053604424627e+02 1.711138369447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.558535723414 -157.558555704744 -0.000019981330 -157.558558023285 -0.000002318542 -157.558558308588 -0.000000285302 -157.558575216289 -0.000016907701 -157.558575369087 -0.000000152798 -157.558575376556 -0.000000007469 -157.558575378345 -0.000000001788 -157.558575378567 -0.000000000222 -157.558575378594 -0.000000000027 -157.558575378600 -0.000000000006 -157.558575378600 0.000000000000 -157.558575379 12 0.7546 1.555464545120e+02 -6.050964740404e+02 1.709826613377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.559107792516 -157.559126447011 -0.000018654495 -157.559128659468 -0.000002212457 -157.559128936089 -0.000000276621 -157.559133938534 -0.000005002445 -157.559134122253 -0.000000183720 -157.559134134602 -0.000000012349 -157.559134137478 -0.000000002876 -157.559134137924 -0.000000000446 -157.559134137987 -0.000000000063 -157.559134137999 -0.000000000012 -157.559134138001 -0.000000000002 -157.559134138 12 0.7546 1.555428170752e+02 -6.048318347814e+02 1.708511917294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.429320680655 -157.495439559227 -0.066118878572 -157.518450102289 -0.023010543062 -157.523156995784 -0.004706893495 -157.525529850028 -0.002372854244 -157.525751538662 -0.000221688634 -157.525870454574 -0.000118915912 -157.525876454267 -0.000005999693 -157.525877678223 -0.000001223956 -157.525870314895 0.000007363328 -157.525870425702 -0.000000110807 -157.525870457616 -0.000000031914 -157.525870471383 -0.000000013767 -157.525870482591 -0.000000011208 -157.525870483516 -0.000000000925 -157.525870483647 -0.000000000131 -157.525870483661 -0.000000000015 -157.525870483662 -0.000000000001 -157.525870484 18 0.7828 1.554503064495e+02 -6.066832187791e+02 1.718469975199e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.526103306973 -157.526297010052 -0.000193703080 -157.526355396724 -0.000058386671 -157.526374412693 -0.000019015969 -157.526391206304 -0.000016793611 -157.526392452943 -0.000001246639 -157.526389401349 0.000003051594 -157.526389445860 -0.000000044511 -157.526389450369 -0.000000004509 -157.526389453439 -0.000000003069 -157.526389453866 -0.000000000427 -157.526389453976 -0.000000000111 -157.526389454009 -0.000000000032 -157.526389454021 -0.000000000012 -157.526389454024 -0.000000000003 -157.526389454024 0.000000000001 -157.526389454 16 0.7839 1.554447740117e+02 -6.066441626346e+02 1.718303602374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.526974362900 -157.527168042043 -0.000193679143 -157.527227561645 -0.000059519602 -157.527246845988 -0.000019284343 -157.527263793204 -0.000016947216 -157.527265017709 -0.000001224505 -157.527265486829 -0.000000469120 -157.527265531614 -0.000000044785 -157.527265534899 -0.000000003286 -157.527265537287 -0.000000002388 -157.527265537506 -0.000000000219 -157.527265537553 -0.000000000047 -157.527265537563 -0.000000000010 -157.527265537564 -0.000000000002 -157.527265537566 -0.000000000002 -157.527265537566 0.000000000000 -157.527265538 16 0.7841 1.554400059701e+02 -6.066126578287e+02 1.718173114450e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7841 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.528206014905 -157.528398386767 -0.000192371862 -157.528457855740 -0.000059468972 -157.528476931049 -0.000019075310 -157.528493508485 -0.000016577436 -157.528494695283 -0.000001186798 -157.528497751751 -0.000003056468 -157.528497803899 -0.000000052148 -157.528497807041 -0.000000003142 -157.528497808938 -0.000000001897 -157.528497809131 -0.000000000193 -157.528497809167 -0.000000000036 -157.528497809170 -0.000000000003 -157.528497809171 -0.000000000001 -157.528497809 14 0.7833 1.554356712072e+02 -6.065867190571e+02 1.718070971038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7833 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.529788610988 -157.529977747017 -0.000189136029 -157.530035851229 -0.000058104212 -157.530054197086 -0.000018345858 -157.530069875756 -0.000015678670 -157.530071031630 -0.000001155874 -157.530076267092 -0.000005235462 -157.530076320812 -0.000000053720 -157.530076323870 -0.000000003057 -157.530076325151 -0.000000001281 -157.530076325312 -0.000000000161 -157.530076325344 -0.000000000032 -157.530076325347 -0.000000000003 -157.530076325348 -0.000000000001 -157.530076325 14 0.7818 1.554318157904e+02 -6.065669515205e+02 1.717999850026e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7818 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.531702799710 -157.531886836516 -0.000184036806 -157.531942304325 -0.000055467809 -157.531959428880 -0.000017124555 -157.531973752906 -0.000014324026 -157.531974875352 -0.000001122446 -157.531982358275 -0.000007482923 -157.531982407953 -0.000000049678 -157.531982410973 -0.000000003019 -157.531982411957 -0.000000000984 -157.531982412126 -0.000000000169 -157.531982412150 -0.000000000024 -157.531982412156 -0.000000000005 -157.531982412156 -0.000000000000 -157.531982412 14 0.7796 1.554284720861e+02 -6.065539844679e+02 1.717962405512e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7796 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.533920982734 -157.534098459906 -0.000177477172 -157.534150317188 -0.000051857282 -157.534165866427 -0.000015549239 -157.534178569905 -0.000012703477 -157.534179648720 -0.000001078815 -157.534189712888 -0.000010064169 -157.534189759434 -0.000000046546 -157.534189762900 -0.000000003465 -157.534189764025 -0.000000001126 -157.534189764334 -0.000000000308 -157.534189764381 -0.000000000047 -157.534189764391 -0.000000000010 -157.534189764396 -0.000000000005 -157.534189764396 -0.000000000001 -157.534189764395 0.000000000001 -157.534189764 16 0.7769 1.554256261162e+02 -6.065482355222e+02 1.717960315420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7769 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.536410290843 -157.536580221686 -0.000169930843 -157.536627832881 -0.000047611195 -157.536641609157 -0.000013776276 -157.536652580125 -0.000010970968 -157.536653591112 -0.000001010987 -157.536666260002 -0.000012668890 -157.536666305145 -0.000000045143 -157.536666308882 -0.000000003737 -157.536666310243 -0.000000001361 -157.536666310635 -0.000000000392 -157.536666310709 -0.000000000075 -157.536666310727 -0.000000000018 -157.536666310734 -0.000000000006 -157.536666310734 -0.000000000000 -157.536666310735 -0.000000000001 -157.536666311 16 0.7741 1.554232408625e+02 -6.065500353537e+02 1.717994816131e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7741 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.539134544949 -157.539296366006 -0.000161821058 -157.539339427453 -0.000043061447 -157.539351367130 -0.000011939677 -157.539360615706 -0.000009248576 -157.539361541733 -0.000000926027 -157.539376461420 -0.000014919687 -157.539376505532 -0.000000044111 -157.539376509027 -0.000000003495 -157.539376510502 -0.000000001475 -157.539376510861 -0.000000000359 -157.539376510926 -0.000000000065 -157.539376510939 -0.000000000013 -157.539376510943 -0.000000000005 -157.539376510942 0.000000000001 -157.539376510944 -0.000000000002 -157.539376511 16 0.7712 1.554212690352e+02 -6.065596579601e+02 1.718066870147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7712 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.542056353773 -157.542209850539 -0.000153496765 -157.542248328100 -0.000038477561 -157.542258484958 -0.000010156858 -157.542266110024 -0.000007625066 -157.542266923495 -0.000000813471 -157.542283558943 -0.000016635448 -157.542283602426 -0.000000043483 -157.542283605514 -0.000000003088 -157.542283606982 -0.000000001468 -157.542283607265 -0.000000000283 -157.542283607306 -0.000000000041 -157.542283607315 -0.000000000008 -157.542283607316 -0.000000000001 -157.542283607317 -0.000000000001 -157.542283607316 0.000000000001 -157.542283607 16 0.7686 1.554196647638e+02 -6.065773314997e+02 1.718177233597e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7686 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.545138956003 -157.545284142745 -0.000145186742 -157.545318188540 -0.000034045795 -157.545326703832 -0.000008515292 -157.545332876396 -0.000006172564 -157.545333568432 -0.000000692036 -157.545351413927 -0.000017845496 -157.545351457164 -0.000000043236 -157.545351459926 -0.000000002762 -157.545351461325 -0.000000001399 -157.545351461548 -0.000000000223 -157.545351461580 -0.000000000032 -157.545351461583 -0.000000000003 -157.545351461585 -0.000000000001 -157.545351462 14 0.7662 1.554183935544e+02 -6.066032618473e+02 1.718326567090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.548347158953 -157.548484267168 -0.000137108215 -157.548514187062 -0.000029919894 -157.548521260064 -0.000007073002 -157.548526200197 -0.000004940133 -157.548526777218 -0.000000577021 -157.548545782432 -0.000019005215 -157.548545825262 -0.000000042829 -157.548545827786 -0.000000002525 -157.548545829072 -0.000000001285 -157.548545829262 -0.000000000190 -157.548545829288 -0.000000000026 -157.548545829292 -0.000000000004 -157.548545829292 -0.000000000001 -157.548545829 14 0.7640 1.554174371219e+02 -6.066376340083e+02 1.718515413956e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.551648995426 -157.551778382986 -0.000129387561 -157.551804543152 -0.000026160166 -157.551810378171 -0.000005835019 -157.551814299568 -0.000003921396 -157.551814769312 -0.000000469744 -157.551835052280 -0.000020282968 -157.551835094312 -0.000000042032 -157.551835096659 -0.000000002347 -157.551835097808 -0.000000001149 -157.551835097979 -0.000000000171 -157.551835098003 -0.000000000024 -157.551835098006 -0.000000000003 -157.551835098008 -0.000000000003 -157.551835098 14 0.7622 1.554167909311e+02 -6.066806131540e+02 1.718744250251e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7622 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.555015515745 -157.555137682551 -0.000122166806 -157.555160530232 -0.000022847681 -157.555165340912 -0.000004810680 -157.555168448252 -0.000003107339 -157.555168827618 -0.000000379366 -157.555190561108 -0.000021733491 -157.555190602090 -0.000000040982 -157.555190604306 -0.000000002216 -157.555190605319 -0.000000001013 -157.555190605480 -0.000000000162 -157.555190605503 -0.000000000023 -157.555190605508 -0.000000000005 -157.555190605509 -0.000000000001 -157.555190605510 -0.000000000001 -157.555190606 15 0.7607 1.554164650352e+02 -6.067323492925e+02 1.719013474210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7607 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.558420828095 -157.558536351653 -0.000115523558 -157.558556328203 -0.000019976550 -157.558560317714 -0.000003989511 -157.558562784280 -0.000002466566 -157.558563087455 -0.000000303175 -157.558586624303 -0.000023536848 -157.558586664250 -0.000000039947 -157.558586666372 -0.000000002122 -157.558586667271 -0.000000000900 -157.558586667425 -0.000000000153 -157.558586667449 -0.000000000024 -157.558586667454 -0.000000000005 -157.558586667456 -0.000000000002 -157.558586667455 0.000000000000 -157.558586667 15 0.7595 1.554164790951e+02 -6.067929751235e+02 1.719323443729e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.561842476492 -157.561951947492 -0.000109471000 -157.561969453822 -0.000017506329 -157.561972788793 -0.000003334971 -157.561974739471 -0.000001950678 -157.561974976482 -0.000000237011 -157.562000374706 -0.000025398224 -157.562000413808 -0.000000039102 -157.562000415857 -0.000000002049 -157.562000416669 -0.000000000812 -157.562000416818 -0.000000000149 -157.562000416842 -0.000000000023 -157.562000416846 -0.000000000004 -157.562000416848 -0.000000000002 -157.562000416847 0.000000000001 -157.562000417 15 0.7585 1.554168634717e+02 -6.068626013130e+02 1.719674396788e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.565260076116 -157.565364055291 -0.000103979175 -157.565379464877 -0.000015409586 -157.565382290154 -0.000002825277 -157.565383849611 -0.000001559457 -157.565411461967 -0.000027612356 -157.565411513088 -0.000000051121 -157.565411521815 -0.000000008727 -157.565411526720 -0.000000004905 -157.565411527986 -0.000000001267 -157.565411528202 -0.000000000215 -157.565411528238 -0.000000000036 -157.565411528243 -0.000000000005 -157.565411528242 0.000000000002 -157.565411528 14 0.7577 1.554176539805e+02 -6.069413098586e+02 1.720066461059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -157.568656009579 -157.568755019426 -0.000099009847 -157.568768642803 -0.000013623377 -157.568771065178 -0.000002422375 -157.568772308818 -0.000001243640 -157.568801824999 -0.000029516181 -157.568801873588 -0.000000048589 -157.568801880762 -0.000000007174 -157.568801885048 -0.000000004285 -157.568801886057 -0.000000001009 -157.568801886219 -0.000000000162 -157.568801886243 -0.000000000024 -157.568801886248 -0.000000000005 -157.568801886247 0.000000000001 -157.568801886 14 0.7570 1.554188907285e+02 -6.070291521129e+02 1.720499630900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7570 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.572014267399 -157.572108822544 -0.000094555145 -157.572120955841 -0.000012133296 -157.572123074834 -0.000002118993 -157.572124081751 -0.000001006918 -157.572155186545 -0.000031104793 -157.572155233364 -0.000000046820 -157.572155239227 -0.000000005862 -157.572155242942 -0.000000003715 -157.572155243735 -0.000000000793 -157.572155243859 -0.000000000124 -157.572155243878 -0.000000000019 -157.572155243879 -0.000000000001 -157.572155244 13 0.7565 1.554206153945e+02 -6.071261459399e+02 1.720973761627e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7565 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.575320135186 -157.575410651019 -0.000090515833 -157.575421503658 -0.000010852639 -157.575423388555 -0.000001884897 -157.575424207199 -0.000000818644 -157.575456849984 -0.000032642785 -157.575456895969 -0.000000045986 -157.575456900812 -0.000000004842 -157.575456903999 -0.000000003187 -157.575456904628 -0.000000000629 -157.575456904724 -0.000000000097 -157.575456904737 -0.000000000013 -157.575456904739 -0.000000000002 -157.575456905 13 0.7561 1.554228715423e+02 -6.072322711519e+02 1.721488518762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7561 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.578560320369 -157.578647249170 -0.000086928802 -157.578657025522 -0.000009776352 -157.578658734528 -0.000001709006 -157.578659413488 -0.000000678959 -157.578693389725 -0.000033976237 -157.578693435800 -0.000000046075 -157.578693439960 -0.000000004160 -157.578693442646 -0.000000002687 -157.578693443159 -0.000000000513 -157.578693443234 -0.000000000075 -157.578693443246 -0.000000000012 -157.578693443247 -0.000000000001 -157.578693443 13 0.7558 1.554257017977e+02 -6.073474681504e+02 1.722043408661e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.581722571657 -157.581806278627 -0.000083706970 -157.581815155731 -0.000008877104 -157.581816731538 -0.000001575807 -157.581817300760 -0.000000569222 -157.581852403029 -0.000035102269 -157.581852450003 -0.000000046974 -157.581852453803 -0.000000003800 -157.581852456015 -0.000000002212 -157.581852456452 -0.000000000437 -157.581852456515 -0.000000000064 -157.581852456522 -0.000000000007 -157.581852456524 -0.000000000002 -157.581852457 13 0.7556 1.554291488941e+02 -6.074716326171e+02 1.722637719668e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.584795431899 -157.584876243824 -0.000080811924 -157.584884352092 -0.000008108268 -157.584885826830 -0.000001474738 -157.584886308215 -0.000000481385 -157.584922290706 -0.000035982491 -157.584922339315 -0.000000048608 -157.584922343033 -0.000000003718 -157.584922344810 -0.000000001777 -157.584922345203 -0.000000000393 -157.584922345257 -0.000000000054 -157.584922345263 -0.000000000006 -157.584922345263 -0.000000000000 -157.584922345 13 0.7554 1.554332542365e+02 -6.076046067359e+02 1.723270488962e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7554 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.587768162068 -157.587846400147 -0.000078238078 -157.587853861563 -0.000007461416 -157.587855271532 -0.000001409969 -157.587855680453 -0.000000408922 -157.587892071998 -0.000036391545 -157.587892122712 -0.000000050714 -157.587892126539 -0.000000003827 -157.587892127950 -0.000000001411 -157.587892128317 -0.000000000367 -157.587892128362 -0.000000000045 -157.587892128368 -0.000000000006 -157.587892128371 -0.000000000003 -157.587892128 13 0.7552 1.554380571012e+02 -6.077461724697e+02 1.723940472449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.590630188814 -157.590706129998 -0.000075941184 -157.590713050990 -0.000006920992 -157.590714416002 -0.000001365012 -157.590714775807 -0.000000359805 -157.590751237783 -0.000036461976 -157.590751290821 -0.000000053038 -157.590751294859 -0.000000004037 -157.590751296004 -0.000000001145 -157.590751296357 -0.000000000353 -157.590751296398 -0.000000000041 -157.590751296404 -0.000000000006 -157.590751296403 0.000000000001 -157.590751296 13 0.7551 1.554435939545e+02 -6.078960382328e+02 1.724646078827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.593371259410 -157.593445118033 -0.000073858623 -157.593451580877 -0.000006462844 -157.593452915727 -0.000001334850 -157.593453232205 -0.000000316478 -157.593489641729 -0.000036409524 -157.593489697032 -0.000000055303 -157.593489701307 -0.000000004275 -157.593489702292 -0.000000000985 -157.593489702634 -0.000000000342 -157.593489702674 -0.000000000040 -157.593489702678 -0.000000000004 -157.593489702678 0.000000000000 -157.593489703 13 0.7550 1.554498971118e+02 -6.080538190229e+02 1.725385276258e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7550 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.595981258021 -157.596053244104 -0.000071986083 -157.596059319044 -0.000006074941 -157.596060637564 -0.000001318520 -157.596060921170 -0.000000283606 -157.596097435333 -0.000036514162 -157.596097492593 -0.000000057260 -157.596097497072 -0.000000004479 -157.596097497986 -0.000000000914 -157.596097498321 -0.000000000335 -157.596097498357 -0.000000000035 -157.596097498360 -0.000000000003 -157.596097498361 -0.000000000001 -157.596097498 13 0.7549 1.554569933329e+02 -6.082190107003e+02 1.726155470695e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.598451266634 -157.598521560826 -0.000070294192 -157.598527322613 -0.000005761787 -157.598528637065 -0.000001314452 -157.598528896841 -0.000000259776 -157.598565066862 -0.000036170021 -157.598565125554 -0.000000058692 -157.598565130167 -0.000000004612 -157.598565131044 -0.000000000878 -157.598565131375 -0.000000000331 -157.598565131408 -0.000000000032 -157.598565131411 -0.000000000003 -157.598565131412 -0.000000000001 -157.598565131 13 0.7549 1.554649011830e+02 -6.083909504770e+02 1.726953323391e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.600771662975 -157.600840399332 -0.000068736356 -157.600845903323 -0.000005503992 -157.600847224536 -0.000001321212 -157.600847465628 -0.000000241092 -157.600883357418 -0.000035891789 -157.600883416811 -0.000000059393 -157.600883421454 -0.000000004643 -157.600883422303 -0.000000000849 -157.600883422628 -0.000000000325 -157.600883422662 -0.000000000034 -157.600883422665 -0.000000000003 -157.600883423 12 0.7548 1.554736270270e+02 -6.085687645143e+02 1.727774527071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -157.602933719390 -157.603000988749 -0.000067269359 -157.603006279527 -0.000005290777 -157.603007609797 -0.000001330270 -157.603007836345 -0.000000226549 -157.603043665629 -0.000035829284 -157.603043724896 -0.000000059266 -157.603043729434 -0.000000004538 -157.603043730244 -0.000000000810 -157.603043730562 -0.000000000318 -157.603043730594 -0.000000000032 -157.603043730595 -0.000000000001 -157.603043731 12 0.7548 1.554831604381e+02 -6.087512751458e+02 1.728613318006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459658 LenY= 2147448192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 47.794 1.882 42.852 0.000 -0.000 44.271 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C H H H H H H C H H H 13 13 13 1 1 1 1 1 1 13 1 1 1 0.13739 -0.03503 0.19966 0.00137 0.00428 0.00428 0.00137 -0.01393 -0.01393 0.04055 -0.00056 0.00012 -0.00056 154.44870 -39.37697 224.45147 6.13927 19.12099 19.12184 6.14029 -62.26345 -62.26341 45.58955 -2.50935 0.52595 -2.51022 55.11114 -14.05068 80.08986 2.19065 6.82284 6.82315 2.19101 -22.21715 -22.21713 16.26749 -0.89540 0.18767 -0.89571 51.51854 -13.13474 74.86895 2.04784 6.37808 6.37836 2.04818 -20.76885 -20.76884 15.20704 -0.83703 0.17544 -0.83732 1 2 3 4 5 6 7 8 9 10 11 12 13 0.037665 0.008187 0.242083 0.008248 0.000926 0.000927 0.008248 -0.020470 -0.020470 0.051659 0.003200 0.004717 0.003199 -0.008606 0.011661 0.303084 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147.196 -26.419 -26.104 52.523 -24.697 -24.402 49.099 3 C 13 0.1868 -0.6071 0.7724 0.653 0.6641 0.3641 0.734 -0.4363 -0.5205 -0.0152 -0.0053 0.0205 -8.109 -2.805 10.914 -2.894 -1.001 3.895 -2.705 -0.936 3.641 4 H 1 0.4216 0.1551 0.8934 -0.6834 0.702 0.2006 0.5961 0.6951 -0.4019 -0.0098 -0.0073 0.017 -5.221 -3.876 9.097 -1.863 -1.383 3.246 -1.742 -1.293 3.034 5 H 1 -0.4216 -0.1551 0.8934 -0.6834 0.702 -0.2006 0.5961 0.6951 0.4019 -0.0098 -0.0073 0.017 -5.221 -3.876 9.097 -1.863 -1.383 3.246 -1.742 -1.293 3.034 6 H 1 -0.1868 0.6071 0.7724 0.653 0.6642 -0.3641 0.734 -0.4363 0.5205 -0.0152 -0.0053 0.0205 -8.109 -2.805 10.914 -2.894 -1.001 3.895 -2.705 -0.936 3.641 7 H 1 0.6313 0.5958 -0.4965 -0.6819 0.7313 0.0106 0.3694 0.3319 0.868 -0.0742 -0.0032 0.0773 -39.57 -1.686 41.255 -14.12 -0.601 14.721 -13.199 -0.562 13.761 8 H 1 0.6313 0.5958 0.4965 -0.6819 0.7314 -0.0106 -0.3694 -0.3319 0.868 -0.0742 -0.0032 0.0773 -39.57 -1.686 41.255 -14.12 -0.601 14.721 -13.199 -0.562 13.761 9 H 1 -0.2328 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