Gaussian 16 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 (5D, 7F) def2SVP 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.4299,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5968,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0503;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9727639.1.houk_pod_smp.q/Gau-10522.inp" -scrdir="/work/9727639.1.houk_pod_smp.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=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 4/13=-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 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(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 4/13=-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=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-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 A-TS-cyclohexatriene-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.29799 -10.29718 -10.29549 -0.93458 -0.84203 -0.82538 -0.80152 -0.72498 -0.68488 -0.67204 -0.55711 -0.55514 -0.53432 -0.52925 -0.51397 -0.50414 -0.46656 -0.46323 -0.45464 -0.44884 -0.43377 -0.39066 -0.38374 -0.29890 -0.28297 0.00877 0.04774 0.13475 0.14823 0.17191 0.18496 0.19206 0.19812 0.20574 0.21841 0.22312 0.22441 0.22517 0.25133 0.25833 0.26386 0.29952 0.32601 0.34954 0.42802 0.44866 0.46287 0.47148 0.49876 0.51015 0.52046 0.54271 0.55898 0.56948 0.58265 0.59664 0.61202 0.61931 0.64723 0.66406 0.67680 0.68225 0.69936 0.71027 0.71500 0.73702 0.74589 0.75033 0.75839 0.76250 0.77294 0.77836 0.77991 0.78259 0.78772 0.79359 0.79941 0.81584 0.82084 0.83968 0.88748 0.90803 0.92508 0.94351 0.96816 1.05187 1.09076 1.11159 1.12240 1.20449 1.26351 1.30204 1.33222 1.34355 1.34607 1.38110 1.39890 1.50741 1.54008 1.55495 1.57790 1.59333 1.59961 1.62181 1.65984 1.71141 1.77025 1.79348 1.81034 1.82000 1.82489 1.84125 1.85173 1.85282 1.86117 1.86309 1.88900 1.91853 1.92881 1.96137 1.96929 1.99744 2.01661 2.03500 2.04938 2.06574 2.09144 2.09927 2.12414 2.13500 2.15369 2.20378 2.27441 2.28458 2.31532 2.31972 2.32841 2.36618 2.37865 2.38556 2.40766 2.44252 2.47826 2.50302 2.53186 2.54308 2.55078 2.55420 2.61652 2.67360 2.74613 2.78312 2.84858 2.86941 2.91444 2.93094 2.95127 2.97249 2.98086 3.01720 3.02635 3.03120 3.07365 3.09916 3.13322 3.17660 3.41365 -10.32137 -10.30772 -10.30656 -10.29918 -10.29908 -10.29861 -10.29751 -10.28487 -0.93128 -0.84795 -0.81752 -0.80909 -0.73674 -0.68020 -0.66984 -0.55757 -0.54931 -0.53719 -0.53476 -0.51166 -0.50379 -0.47312 -0.46714 -0.46171 -0.44853 -0.43084 -0.40314 -0.38630 -0.28312 -0.24835 0.00301 0.05036 0.13224 0.14903 0.17141 0.18678 0.19226 0.19727 0.20411 0.21647 0.21778 0.22024 0.22762 0.24339 0.25240 0.26284 0.30038 0.32536 0.35251 0.43052 0.45299 0.46447 0.47222 0.49986 0.50729 0.52223 0.54079 0.54988 0.56449 0.57009 0.60305 0.61996 0.62890 0.64790 0.66630 0.67579 0.68574 0.69896 0.71025 0.71875 0.73819 0.74311 0.74947 0.75667 0.76104 0.76967 0.77455 0.77575 0.78204 0.78861 0.79289 0.79646 0.81397 0.82085 0.84272 0.89264 0.90123 0.92479 0.94253 0.96757 1.05221 1.08926 1.11220 1.12475 1.20765 1.25435 1.28969 1.32773 1.34155 1.34561 1.38012 1.39850 1.51438 1.54041 1.55204 1.57926 1.59395 1.59675 1.62097 1.66118 1.71347 1.77297 1.79475 1.81120 1.81914 1.82490 1.84007 1.85157 1.85483 1.86125 1.86236 1.89169 1.92004 1.92951 1.96412 1.97382 1.99984 2.01690 2.03395 2.04941 2.06798 2.07420 2.08231 2.12315 2.13871 2.16822 2.21055 2.27678 2.28544 2.31264 2.31979 2.32990 2.35918 2.38247 2.38657 2.40568 2.44342 2.47809 2.50290 2.53172 2.53650 2.54000 2.54868 2.61921 2.67523 2.75011 2.78682 2.83635 2.86879 2.91686 2.93206 2.95590 2.96563 2.97362 3.01362 3.01969 3.02646 3.07438 3.09977 3.13122 3.18974 3.41866 0.3815 0.9592 0.2733 1.0679 -46.0345 -50.0126 -51.6680 -0.1291 -0.3746 -0.1860 3.2039 -0.7742 -2.4297 -0.1291 -0.3746 -0.1860 -10.3359 5.9086 1.6569 -0.0398 -1.4492 -0.3117 3.3691 1.5136 0.6491 -0.0080 -1634.6955 -321.8841 -92.8893 5.0894 -3.1318 3.6166 1.5507 -1.4670 -2.0309 -306.7351 -277.7759 -74.1973 0.3400 -0.2498 -2.9823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0441,-.0101,-.1724;-.441,1.237,-.0708;-.5864,-1.182,-.2241;-1.9908,1.2298,-.0951;.1281,2.1651,-.0949;-1.8884,-1.3933,-.043;-2.6492,-.1026,.3393;-2.3719,2.0391,.5459;-2.2964,1.4819,-1.128;-2.4137,-2.3502,-.0373;-2.7553,-.1162,1.4414;-3.675,-.1361,-.0595;2.7293,-.0095,.0315;2.2669,-.5691,.8593;2.3871,-.4697,-.9111;2.3366,1.0204,.0619;4.2379,-.0206,.1362;4.6381,-1.0464,.108;4.7076,.5355,-.6911;4.5814,.4388,1.0762; 0.000000 1.312675 0.000000 1.292338 2.428259 0.000000 2.309329 1.550063 2.793932 0.000000 2.183353 1.088904 3.424947 2.316165 0.000000 2.308961 3.002422 1.331380 2.625684 4.090376 0.000000 2.656424 2.615139 2.395317 1.548412 3.611681 1.546261 0.000000 3.183376 2.179982 3.762544 1.100528 2.583951 3.516007 2.169449 0.000000 2.865705 2.149515 3.292102 1.106216 2.722595 3.100160 2.188198 1.765827 0.000000 3.332995 4.093967 2.176775 3.605335 5.181826 1.091553 2.291021 4.428044 3.985998 0.000000 3.156924 3.078018 2.934991 2.181095 3.984795 2.141518 1.107253 2.365183 3.060433 2.700749 0.000000 3.634809 3.513495 3.265029 2.168771 4.445283 2.184698 1.101160 2.606957 2.379108 2.548203 1.760380 0.000000 2.780913 3.408047 3.526202 4.881745 3.392734 4.821149 5.388067 5.521216 5.369056 5.650999 5.663959 6.406198 0.000000 2.591845 3.385229 3.112976 4.719680 3.600083 4.331230 4.965445 5.331030 5.383321 5.087605 5.076117 6.028089 1.101010 0.000000 2.582180 3.408330 3.133846 4.766557 3.565230 4.459397 5.202111 5.573599 5.078508 5.229430 5.665996 6.130679 1.103326 1.777178 0.000000 2.604735 2.789145 3.671018 4.335318 2.492406 4.866972 5.118190 4.841715 4.805591 5.825428 5.396542 6.123032 1.102631 1.779712 1.780302 0.000000 4.293166 4.849382 4.975212 6.357230 4.660582 6.280749 6.890562 6.935451 6.823030 7.049863 7.114655 7.916182 1.512290 2.169927 2.173475 2.168952 0.000000 4.803777 5.571663 5.236852 7.011830 5.540306 6.537471 7.351809 7.671593 7.483902 7.172805 7.570127 8.364514 2.173662 2.532771 2.537413 3.093712 1.101455 0.000000 4.810995 5.233034 5.585196 6.760628 4.897197 6.902697 7.455930 7.342402 7.081184 7.711483 7.788949 8.433144 2.175507 3.095301 2.538407 2.534525 1.101970 1.773665 0.000000 4.812036 5.213107 5.569904 6.722451 4.917571 6.816665 7.288125 7.154746 7.297301 7.612440 7.366741 8.353928 2.173123 2.533752 3.096666 2.531019 1.101173 1.773833 1.774406 0.000000 4.7550613 0.8211910 0.7195880 Grimme-D2 -0.0101669158 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 0 forward 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.4299,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5968,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0503;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0101959807 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2758,.0144,-.1017;-.3745,1.1895,-.0412;-.4632,-1.1711,-.228;-1.8888,1.1998,-.1419;.1602,2.1461,.011;-1.7699,-1.3381,-.0639;-2.5405,-.0931,.3719;-2.3044,2.0644,.398;-2.1557,1.3492,-1.2069;-2.2916,-2.2953,-.1604;-2.5775,-.0809,1.4785;-3.5853,-.1468,.0299;2.0999,-.0247,-.0044;2.111,-.6248,.9083;2.227,-.516,-.971;2.1751,1.0637,.06;4.0837,-.0202,.1266;4.3778,-1.0741,.0861;4.4289,.5589,-.7363;4.3101,.4558,1.0864; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102209543 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2895,.0173,-.1007;-.3751,1.188,-.0414;-.4639,-1.1729,-.2283;-1.8883,1.1997,-.1421;.1591,2.1446,.013;-1.7699,-1.3373,-.0638;-2.5406,-.0931,.3721;-2.3041,2.0643,.3976;-2.1561,1.349,-1.2069;-2.2908,-2.2948,-.1623;-2.5775,-.0807,1.4787;-3.5853,-.1471,.0301;2.0681,-.0245,-.0063;2.1309,-.6243,.9065;2.2456,-.516,-.9668;2.1955,1.0603,.0614;4.0979,-.0202,.1275;4.377,-1.0772,.0859;4.4284,.5606,-.739;4.3092,.4572,1.0891; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102411647 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3026,.02,-.0998;-.3752,1.1864,-.0417;-.4641,-1.1745,-.2285;-1.8879,1.1994,-.1424;.1578,2.1432,.0149;-1.7699,-1.3365,-.0636;-2.5406,-.0932,.3724;-2.3033,2.0642,.3973;-2.1564,1.3488,-1.2069;-2.2899,-2.2941,-.1642;-2.5776,-.0805,1.4788;-3.5853,-.1474,.0303;2.036,-.0242,-.0081;2.1477,-.6221,.9018;2.2606,-.5147,-.9601;2.2131,1.0537,.0625;4.1129,-.0202,.1284;4.3765,-1.0803,.0857;4.428,.5622,-.7416;4.3085,.4585,1.0917; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102587433 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3148,.0224,-.0989;-.3749,1.1847,-.0418;-.4639,-1.1758,-.2286;-1.8873,1.1989,-.1427;.1565,2.1422,.0167;-1.7696,-1.3354,-.0635;-2.5407,-.0932,.3727;-2.3021,2.0641,.397;-2.1563,1.3485,-1.207;-2.2888,-2.2934,-.1662;-2.5776,-.0803,1.479;-3.5854,-.1476,.0306;2.0036,-.0238,-.01;2.1605,-.6191,.8957;2.2715,-.5127,-.9524;2.2273,1.0455,.0632;4.1288,-.0203,.1295;4.3763,-1.0835,.0855;4.428,.5639,-.7441;4.3082,.4599,1.0945; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102751634 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3258,.0246,-.0981;-.3743,1.1829,-.042;-.4633,-1.1769,-.2287;-1.8866,1.1983,-.1429;.155,2.1413,.0185;-1.7692,-1.3343,-.0633;-2.5408,-.0931,.373;-2.3003,2.064,.3967;-2.156,1.348,-1.207;-2.2876,-2.2925,-.1684;-2.5777,-.08,1.4792;-3.5854,-.1478,.0308;1.971,-.0233,-.0119;2.1686,-.6157,.8885;2.2776,-.5102,-.9442;2.2372,1.0362,.0636;4.1457,-.0203,.1305;4.3766,-1.0866,.0853;4.4285,.5655,-.7467;4.3084,.4612,1.0972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102917332 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3351,.0266,-.0973;-.3733,1.1809,-.0422;-.4622,-1.1777,-.2288;-1.8857,1.1974,-.1432;.1537,2.1404,.0203;-1.7684,-1.3329,-.0632;-2.5409,-.0931,.3733;-2.298,2.0638,.3963;-2.1554,1.3474,-1.2071;-2.2861,-2.2913,-.1707;-2.5778,-.0797,1.4795;-3.5854,-.148,.031;1.9385,-.0228,-.0138;2.1715,-.6123,.8807;2.2784,-.5077,-.9361;2.2422,1.0266,.0636;4.164,-.0204,.1317;4.3774,-1.0898,.0851;4.4296,.5671,-.7492;4.3092,.4625,1.1; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103093856 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3417,.0284,-.0967;-.3722,1.179,-.0423;-.4607,-1.1783,-.2288;-1.8845,1.1964,-.1434;.1526,2.1396,.0221;-1.7673,-1.3314,-.0632;-2.5409,-.093,.3737;-2.2952,2.0637,.3958;-2.1545,1.3464,-1.2073;-2.2844,-2.2899,-.1731;-2.5779,-.0794,1.4798;-3.5854,-.1482,.0312;1.9065,-.0222,-.0156;2.1687,-.6093,.8728;2.2735,-.5055,-.9288;2.2421,1.0173,.0633;4.1844,-.0204,.133;4.3788,-1.0931,.0849;4.4314,.5687,-.7518;4.3109,.4637,1.1028; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103280897 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3442,.03,-.0963;-.3713,1.1775,-.0424;-.4591,-1.1787,-.2288;-1.883,1.1951,-.1437;.1519,2.1385,.024;-1.7658,-1.3297,-.0631;-2.5408,-.0929,.3742;-2.292,2.0635,.3951;-2.1532,1.3451,-1.2075;-2.2824,-2.2882,-.1758;-2.578,-.079,1.4802;-3.5851,-.1484,.0312;1.8762,-.0216,-.0173;2.1602,-.6073,.8655;2.263,-.504,-.923;2.2369,1.0091,.0627;4.2075,-.0205,.1345;4.3812,-1.0964,.0848;4.4345,.5702,-.7542;4.3138,.4649,1.1057; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103458844 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3416,.0311,-.0962;-.3715,1.1768,-.0424;-.4577,-1.1793,-.2288;-1.8815,1.1939,-.1441;.1519,2.1373,.0259;-1.7642,-1.3281,-.0631;-2.5405,-.0927,.3747;-2.2892,2.0633,.3939;-2.1519,1.3433,-1.2079;-2.2805,-2.2863,-.1787;-2.578,-.0787,1.4806;-3.5845,-.1488,.0312;1.8489,-.0213,-.0188;2.1473,-.6069,.8594;2.2482,-.5036,-.9192;2.2282,1.0024,.0621;4.2339,-.0207,.1361;4.3855,-1.0996,.0848;4.4395,.5716,-.7565;4.3188,.466,1.1087; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103602524 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3343,.0318,-.0964;-.3734,1.1773,-.0424;-.4573,-1.1801,-.2289;-1.8806,1.1932,-.1445;.152,2.1363,.0279;-1.763,-1.327,-.0632;-2.5399,-.0925,.3752;-2.288,2.0633,.3923;-2.1509,1.3412,-1.2086;-2.2794,-2.2847,-.1813;-2.5777,-.0785,1.4812;-3.5836,-.1492,.0311;1.8266,-.0213,-.0202;2.1326,-.6081,.8548;2.2318,-.5043,-.9176;2.2188,.9973,.0615;4.2637,-.0208,.138;4.3919,-1.1026,.085;4.4471,.5728,-.7583;4.3265,.4669,1.1115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103687960 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3249,.0324,-.0967;-.3773,1.1791,-.0421;-.4583,-1.1813,-.2294;-1.8811,1.1931,-.1451;.1514,2.1358,.0297;-1.7631,-1.3267,-.0632;-2.5391,-.0922,.3758;-2.2899,2.0635,.39;-2.1512,1.3391,-1.2096;-2.2802,-2.2837,-.1831;-2.5768,-.0782,1.4817;-3.5828,-.1497,.0316;1.8092,-.0219,-.0212;2.1199,-.6107,.8517;2.2177,-.5059,-.9176;2.2098,.9932,.0612;4.2959,-.021,.14;4.4008,-1.1048,.0853;4.4574,.5735,-.7594;4.3369,.4674,1.1139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103721087 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3157,.0333,-.0971;-.3823,1.1814,-.0418;-.4608,-1.1827,-.2302;-1.8835,1.1937,-.146;.1492,2.1362,.0313;-1.7647,-1.3274,-.0632;-2.5388,-.0921,.3764;-2.2948,2.064,.3875;-2.1533,1.3372,-1.2109;-2.2831,-2.2834,-.1839;-2.5752,-.0777,1.4824;-3.5827,-.1502,.0333;1.7961,-.0228,-.0221;2.1087,-.6133,.8492;2.2055,-.5071,-.9183;2.2045,.99,.0612;4.3296,-.0213,.1422;4.4118,-1.1066,.0858;4.4698,.574,-.76;4.3498,.4677,1.116; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103696036 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3074,.0344,-.0974;-.388,1.1838,-.0414;-.4645,-1.1839,-.2314;-1.8876,1.1947,-.1471;.1454,2.1373,.0328;-1.7676,-1.3284,-.0633;-2.5393,-.0919,.3772;-2.3017,2.0644,.3849;-2.1571,1.3356,-1.2125;-2.2876,-2.2836,-.1837;-2.5731,-.0769,1.4833;-3.584,-.1508,.0366;1.7865,-.024,-.0228;2.1017,-.6168,.8474;2.197,-.5088,-.9192;2.1981,.9864,.0614;4.3642,-.0215,.1443;4.4244,-1.108,.0864;4.4846,.5743,-.76;4.365,.4678,1.1179; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103641964 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3001,.0355,-.0978;-.394,1.1858,-.0412;-.4689,-1.1846,-.2328;-1.8929,1.1954,-.1484;.1403,2.1386,.0342;-1.7716,-1.3296,-.0634;-2.541,-.0919,.3782;-2.3094,2.0648,.3823;-2.1621,1.3339,-1.2142;-2.2929,-2.284,-.1832;-2.5709,-.0759,1.4844;-3.5869,-.1515,.0413;1.7793,-.0252,-.0233;2.0939,-.6188,.8452;2.1898,-.509,-.9198;2.2031,.9843,.0624;4.3989,-.0219,.1465;4.4398,-1.1088,.0872;4.5005,.5745,-.7598;4.3817,.4679,1.1195; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103458516 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2948,.0367,-.0981;-.4,1.1873,-.0411;-.4738,-1.1847,-.2345;-1.8987,1.196,-.1497;.1345,2.1403,.0348;-1.7761,-1.3303,-.0636;-2.5435,-.0918,.3794;-2.3183,2.0651,.3793;-2.168,1.332,-1.2159;-2.2988,-2.2843,-.1818;-2.5684,-.0749,1.4857;-3.5909,-.1521,.0473;1.7744,-.0266,-.0237;2.0879,-.6254,.8448;2.182,-.5121,-.9223;2.1836,.9797,.0625;4.4331,-.0218,.1486;4.4551,-1.1092,.0881;4.5213,.5735,-.7578;4.4027,.4667,1.1206; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103378309 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2873,.0375,-.0987;-.4058,1.1885,-.0413;-.4788,-1.1843,-.2361;-1.9052,1.1958,-.1512;.1265,2.1417,.0373;-1.7812,-1.3306,-.0637;-2.5475,-.0918,.3808;-2.3257,2.0653,.376;-2.1748,1.3288,-1.2177;-2.3041,-2.2843,-.1829;-2.567,-.0735,1.4874;-3.5966,-.1529,.0544;1.7698,-.0278,-.024;2.0966,-.6257,.8404;2.1905,-.5099,-.9192;2.2144,.9782,.0666;4.4654,-.0225,.1506;4.4749,-1.1103,.0891;4.5402,.5752,-.7585;4.4224,.4679,1.1235; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0103011034 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2862,.0386,-.099;-.4122,1.1889,-.0416;-.4845,-1.1835,-.238;-1.9116,1.1954,-.1526;.1198,2.143,.0372;-1.7865,-1.3307,-.0641;-2.5515,-.0919,.3828;-2.3348,2.0654,.3721;-2.1813,1.3249,-1.2196;-2.3104,-2.2841,-.1824;-2.5659,-.0726,1.4894;-3.6022,-.1536,.0614;1.7685,-.0283,-.0241;2.0738,-.6285,.8408;2.1715,-.5086,-.9249;2.1954,.9775,.0667;4.497,-.0232,.1526;4.498,-1.1082,.0903;4.565,.5735,-.7545;4.4489,.4661,1.1228; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102826528 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2792,.0395,-.0997;-.4176,1.1895,-.0421;-.4896,-1.1824,-.2397;-1.9179,1.1945,-.1539;.1134,2.1437,.038;-1.7917,-1.33,-.0644;-2.5564,-.0918,.3849;-2.34,2.0659,.3688;-2.1866,1.3208,-1.2214;-2.3145,-2.2837,-.1843;-2.5667,-.0716,1.4915;-3.6079,-.1539,.0667;1.7644,-.0293,-.0243;2.0922,-.6354,.839;2.1834,-.5109,-.9228;2.1932,.9711,.0694;4.5297,-.0227,.1545;4.5127,-1.1132,.091;4.5901,.5737,-.755;4.4728,.4656,1.1272; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102379164 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2768,.0401,-.1003;-.4236,1.1895,-.0427;-.4953,-1.1811,-.2415;-1.9243,1.1935,-.155;.1061,2.1447,.0372;-1.7972,-1.3295,-.0647;-2.5614,-.092,.3871;-2.3483,2.0661,.3645;-2.1932,1.3157,-1.223;-2.3203,-2.2831,-.185;-2.5678,-.0709,1.4938;-3.6142,-.1545,.0728;1.7617,-.0302,-.0244;2.0735,-.6357,.8364;2.1702,-.5071,-.926;2.2019,.9745,.073;4.5606,-.0241,.1565;4.5472,-1.1068,.0929;4.6176,.5746,-.7512;4.5029,.4659,1.1267; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0102082709 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2717,.0407,-.1011;-.4293,1.1894,-.0434;-.5009,-1.18,-.2432;-1.9305,1.1922,-.1561;.0995,2.1449,.038;-1.8028,-1.3288,-.0649;-2.5668,-.0921,.3894;-2.3536,2.0663,.3614;-2.1988,1.3115,-1.2244;-2.325,-2.2826,-.187;-2.5697,-.0703,1.496;-3.6201,-.155,.0774;1.7593,-.0297,-.0246;2.0755,-.6383,.8356;2.1728,-.5061,-.9265;2.1961,.9707,.0735;4.5933,-.0238,.1586;4.5598,-1.1153,.093;4.6468,.5729,-.7512;4.5316,.4636,1.1311; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0101523014 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2682,.0414,-.1019;-.4349,1.1896,-.0442;-.5066,-1.1787,-.245;-1.9367,1.1914,-.1571;.0924,2.1458,.038;-1.8084,-1.3278,-.0652;-2.5722,-.0919,.3915;-2.3609,2.0668,.3575;-2.2053,1.3068,-1.2259;-2.3309,-2.2814,-.1885;-2.5718,-.0693,1.4981;-3.6266,-.1549,.0828;1.7554,-.0319,-.0246;2.0784,-.6442,.8346;2.1715,-.5065,-.9268;2.1935,.9681,.0778;4.6237,-.0249,.1602;4.606,-1.1037,.096;4.6747,.5774,-.7473;4.5606,.4672,1.1311; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0101106917 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2637,.0413,-.1028;-.4402,1.1891,-.045;-.5122,-1.178,-.2466;-1.9426,1.1901,-.1579;.0859,2.146,.0371;-1.8139,-1.3274,-.0654;-2.5774,-.0921,.3936;-2.367,2.0668,.3541;-2.2112,1.302,-1.227;-2.3365,-2.2807,-.1898;-2.5741,-.0688,1.5002;-3.6326,-.1552,.0877;1.7539,-.03,-.0246;2.0653,-.6425,.8317;2.1678,-.5014,-.9285;2.1954,.9713,.0807;4.6541,-.0238,.1623;4.6138,-1.1183,.0945;4.7114,.571,-.7458;4.5995,.4598,1.1339; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0100555764 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2599,.0422,-.1036;-.446,1.1891,-.046;-.5174,-1.1769,-.248;-1.9487,1.189,-.1588;.0788,2.1467,.0373;-1.8192,-1.3265,-.0656;-2.5827,-.0921,.3957;-2.3731,2.0671,.3508;-2.2174,1.2975,-1.2283;-2.3414,-2.2799,-.192;-2.5763,-.0683,1.5023;-3.6385,-.1558,.0924;1.7502,-.0303,-.0249;2.0689,-.6463,.8318;2.167,-.4986,-.9295;2.1888,.9686,.0829;4.6841,-.0263,.1638;4.6564,-1.1098,.0979;4.7404,.576,-.7446;4.6259,.463,1.1391; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099981099 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2555,.0423,-.1047;-.4514,1.1888,-.0469;-.5232,-1.1762,-.2496;-1.9545,1.1881,-.1595;.0733,2.1464,.0373;-1.8248,-1.326,-.0658;-2.5879,-.0921,.3974;-2.3783,2.0672,.3487;-2.2229,1.295,-1.2291;-2.3465,-2.2794,-.1926;-2.5789,-.0677,1.5039;-3.6441,-.1558,.0957;1.7462,-.0301,-.0244;2.0639,-.6474,.8301;2.1656,-.4978,-.9287;2.1881,.9697,.0862;4.7149,-.0256,.1659;4.6801,-1.1139,.0968;4.775,.5733,-.742;4.6691,.46,1.137; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099499147 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2506,.0424,-.1056;-.457,1.1886,-.0477;-.5289,-1.1756,-.2509;-1.9604,1.1875,-.1597;.067,2.1465,.0369;-1.8305,-1.3255,-.0658;-2.5933,-.0921,.3992;-2.3834,2.0675,.3475;-2.2292,1.2926,-1.2294;-2.3519,-2.2789,-.1937;-2.5823,-.0672,1.5056;-3.65,-.1559,.0992;1.7438,-.03,-.026;2.0596,-.6469,.8283;2.1608,-.4963,-.9304;2.1854,.9687,.085;4.7473,-.0265,.1675;4.7097,-1.1143,.1025;4.8098,.5759,-.7379;4.6877,.4619,1.1462; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0101362979 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2472,.0082,-.1037;-.3727,1.1925,-.0407;-.4613,-1.1672,-.2274;-1.8896,1.2,-.1413;.162,2.1493,.0066;-1.7697,-1.3397,-.0643;-2.5405,-.093,.3713;-2.3046,2.0647,.3988;-2.1545,1.3494,-1.2069;-2.2932,-2.2964,-.1566;-2.5775,-.0813,1.4783;-3.5854,-.1461,.0294;2.163,-.0249,-.0006;2.0681,-.6231,.9075;2.1864,-.5138,-.9753;2.132,1.0654,.0567;4.0563,-.0203,.1248;4.3791,-1.0678,.0866;4.4299,.5555,-.7311;4.3117,.453,1.081; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0101028278 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2323,.0049,-.1047;-.3716,1.1941,-.0405;-.4602,-1.1651,-.2271;-1.89,1.1999,-.1409;.1628,2.151,.0041;-1.7695,-1.3404,-.0645;-2.5405,-.0929,.371;-2.3044,2.0648,.3993;-2.1537,1.3495,-1.2069;-2.294,-2.297,-.1546;-2.5774,-.0816,1.4781;-3.5854,-.1456,.0291;2.1944,-.0249,.0013;2.0466,-.6208,.905;2.1658,-.5116,-.9752;2.1108,1.0636,.0549;4.0429,-.0203,.1239;4.3794,-1.0646,.0868;4.43,.5537,-.7284;4.3122,.4516,1.0782; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0100676972 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2169,.0015,-.1058;-.3702,1.1959,-.0402;-.4592,-1.163,-.2268;-1.8904,1.1999,-.1406;.1637,2.1527,.0013;-1.7693,-1.3414,-.0647;-2.5404,-.0928,.3707;-2.3042,2.0648,.3999;-2.1528,1.3497,-1.2069;-2.2946,-2.2976,-.1523;-2.5773,-.0819,1.4779;-3.5854,-.1452,.0288;2.2257,-.0248,.0032;2.0268,-.6169,.8998;2.1464,-.5082,-.9724;2.0913,1.0587,.0531;4.0298,-.0203,.1231;4.3789,-1.0614,.087;4.4294,.5519,-.7257;4.3119,.4501,1.0753; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0100338126 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2011,-.0018,-.107;-.3688,1.1981,-.0398;-.4585,-1.1612,-.2264;-1.8908,1.1999,-.1402;.1649,2.1544,-.0019;-1.7691,-1.3425,-.065;-2.5404,-.0928,.3703;-2.3041,2.0649,.4005;-2.1519,1.3499,-1.2068;-2.2952,-2.2985,-.1497;-2.5772,-.0824,1.4776;-3.5853,-.1448,.0283;2.2571,-.0246,.0052;2.01,-.6121,.8933;2.1299,-.5042,-.9678;2.0747,1.0523,.0514;4.0166,-.0204,.1222;4.3776,-1.0581,.0871;4.428,.5501,-.723;4.3108,.4486,1.0723; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0100030670 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1849,-.0048,-.1081;-.3673,1.2005,-.0394;-.4583,-1.1599,-.2261;-1.8913,1.2,-.1397;.1666,2.156,-.0056;-1.7691,-1.3438,-.0653;-2.5404,-.0927,.3698;-2.3041,2.0649,.4013;-2.151,1.3502,-1.2067;-2.2958,-2.2998,-.1467;-2.577,-.0831,1.4772;-3.5852,-.1444,.0278;2.2887,-.0244,.0071;1.9973,-.6068,.886;2.1171,-.4999,-.9618;2.0621,1.0447,.0499;4.0034,-.0204,.1214;4.3753,-1.0549,.0872;4.4257,.5483,-.7204;4.3088,.4472,1.0693; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099772873 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1683,-.0073,-.1093;-.3658,1.2035,-.039;-.4586,-1.1591,-.2257;-1.8919,1.2002,-.1392;.1689,2.1577,-.0097;-1.7692,-1.3456,-.0656;-2.5403,-.0927,.3691;-2.3045,2.0648,.4023;-2.1501,1.3506,-1.2065;-2.2964,-2.3014,-.1432;-2.5768,-.084,1.4767;-3.5851,-.1439,.0271;2.3205,-.0241,.009;1.9894,-.6012,.8782;2.1091,-.4955,-.9548;2.0543,1.0365,.0488;3.9904,-.0204,.1205;4.3722,-1.0518,.0872;4.4225,.5466,-.718;4.3059,.4457,1.0663; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099579254 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1509,-.0093,-.1106;-.3643,1.2069,-.0385;-.4595,-1.1592,-.2254;-1.8925,1.2006,-.1386;.1719,2.1596,-.0144;-1.7698,-1.3477,-.0658;-2.5402,-.0928,.3684;-2.3052,2.0646,.4036;-2.1493,1.3514,-1.2061;-2.2973,-2.3036,-.1389;-2.5766,-.0852,1.476;-3.585,-.1433,.0262;2.3522,-.0238,.0109;1.9868,-.5957,.8705;2.1062,-.4914,-.9474;2.0518,1.0283,.048;3.9779,-.0204,.1197;4.3684,-1.0489,.0871;4.4188,.5449,-.7157;4.3023,.4444,1.0635; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099463937 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1322,-.0107,-.1121;-.3627,1.2112,-.0379;-.4611,-1.16,-.2251;-1.8933,1.2013,-.1378;.1758,2.1617,-.0201;-1.7708,-1.3506,-.0661;-2.5401,-.0931,.3674;-2.3066,2.0643,.4054;-2.1487,1.3526,-1.2056;-2.2988,-2.3066,-.1337;-2.5764,-.0867,1.4751;-3.5849,-.1425,.0251;2.3835,-.0234,.0127;1.9903,-.5906,.8635;2.1093,-.4878,-.9399;2.0552,1.0208,.0476;3.967,-.0204,.119;4.3643,-1.0464,.087;4.4151,.5434,-.7138;4.2985,.4432,1.061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099422202 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.1112,-.0116,-.1138;-.3611,1.2166,-.0373;-.4634,-1.162,-.2247;-1.8943,1.2024,-.1369;.1811,2.1643,-.0272;-1.7727,-1.3544,-.0663;-2.5402,-.0935,.366;-2.3088,2.0637,.4081;-2.1484,1.3547,-1.2047;-2.3012,-2.3106,-.1269;-2.5763,-.0886,1.4737;-3.585,-.1413,.0237;2.4137,-.0228,.0145;1.9993,-.5863,.8578;2.1179,-.485,-.933;2.0639,1.0146,.0476;3.9599,-.0204,.1185;4.3612,-1.0446,.087;4.4126,.5423,-.7123;4.2959,.4423,1.0592; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099440055 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0873,-.0116,-.116;-.3595,1.2235,-.0366;-.4668,-1.1654,-.2244;-1.8958,1.2042,-.1355;.1878,2.1675,-.0362;-1.776,-1.3595,-.0663;-2.5406,-.0944,.364;-2.3123,2.0627,.4123;-2.1489,1.3584,-1.2032;-2.305,-2.316,-.118;-2.5768,-.0912,1.4718;-3.5856,-.1394,.0219;2.4409,-.0222,.0159;2.0128,-.5833,.854;2.1323,-.4833,-.9277;2.0783,1.0106,.0481;3.9598,-.0203,.1185;4.3621,-1.0438,.0872;4.4146,.5416,-.7113;4.2974,.4418,1.0586; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099417601 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0665,-.0071,-.1185;-.3609,1.2312,-.0363;-.4732,-1.1747,-.2246;-1.8982,1.2075,-.1341;.1954,2.1698,-.0448;-1.782,-1.3652,-.0656;-2.5418,-.0959,.3616;-2.3192,2.0609,.4185;-2.1526,1.3655,-1.2006;-2.3115,-2.3223,-.1078;-2.5786,-.0942,1.4693;-3.5872,-.1367,.0197;2.4637,-.0214,.017;2.0306,-.5819,.8527;2.1488,-.4831,-.9254;2.0972,1.0101,.0489;3.9695,-.0203,.1192;4.3712,-1.044,.088;4.4251,.5413,-.7104;4.3069,.4415,1.0594; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099321548 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0436,-.0095,-.122;-.3626,1.238,-.0365;-.4773,-1.1776,-.2244;-1.902,1.2109,-.1324;.1997,2.172,-.0513;-1.788,-1.3703,-.0645;-2.5445,-.0972,.3593;-2.3255,2.0593,.4263;-2.1582,1.3744,-1.1976;-2.3189,-2.3269,-.0995;-2.5824,-.0961,1.4669;-3.5902,-.1341,.0176;2.4828,-.0208,.0179;2.0406,-.5797,.8522;2.1615,-.4817,-.9229;2.1064,1.0099,.0492;3.9863,-.0202,.1203;4.3879,-1.0438,.0895;4.4432,.541,-.7088;4.324,.4413,1.0604; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099277212 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0303,-.0028,-.1248;-.3675,1.2413,-.0375;-.4847,-1.1873,-.2248;-1.9071,1.2145,-.1309;.2001,2.1719,-.0552;-1.7957,-1.3743,-.063;-2.549,-.0982,.3569;-2.332,2.0571,.4359;-2.1682,1.386,-1.1934;-2.328,-2.3305,-.0923;-2.5886,-.0976,1.4644;-3.5951,-.1323,.0156;2.5,-.0198,.0187;2.0695,-.5808,.854;2.188,-.4837,-.9231;2.1397,1.0117,.0506;4.0022,-.0203,.1213;4.4085,-1.044,.0912;4.4653,.5402,-.7071;4.3454,.4409,1.0617; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0099088253 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0134,-.0076,-.1286;-.3709,1.2451,-.0388;-.4896,-1.1871,-.2245;-1.9132,1.2175,-.1287;.1993,2.1736,-.0605;-1.8016,-1.3774,-.0616;-2.5542,-.0988,.3545;-2.3362,2.0555,.4463;-2.1772,1.3969,-1.1891;-2.3353,-2.3335,-.084;-2.596,-.0991,1.462;-3.5999,-.1316,.0119;2.5195,-.0192,.0195;2.0703,-.5781,.8527;2.1905,-.4814,-.9216;2.137,1.0122,.0498;4.024,-.0202,.1228;4.4236,-1.0437,.0927;4.4814,.5396,-.7055;4.3607,.4407,1.0624; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0098921708 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.0029,-.0052,-.1327;-.3773,1.2457,-.0411;-.4972,-1.1917,-.2245;-1.92,1.2207,-.126;.1959,2.1724,-.0639;-1.8091,-1.3801,-.0597;-2.5609,-.0993,.3522;-2.3399,2.0538,.4584;-2.1891,1.4096,-1.1833;-2.3429,-2.3357,-.0776;-2.6069,-.1002,1.4594;-3.6059,-.1318,.0068;2.5376,-.0182,.0204;2.0929,-.5764,.8531;2.2172,-.4803,-.9188;2.1625,1.0114,.0514;4.0421,-.0204,.1239;4.4485,-1.0441,.0949;4.5086,.5387,-.7037;4.3868,.4405,1.064; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0098822940 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0067,-.0065,-.1364;-.3836,1.2464,-.0434;-.5049,-1.1923,-.2244;-1.9277,1.223,-.1233;.1912,2.1716,-.0642;-1.8167,-1.3819,-.058;-2.5689,-.0995,.3505;-2.3439,2.0541,.4656;-2.1983,1.4163,-1.1792;-2.3495,-2.3377,-.0748;-2.6167,-.1011,1.4577;-3.6128,-.1322,.003;2.5581,-.0175,.0214;2.11,-.5768,.8523;2.2258,-.4809,-.9199;2.1803,1.0123,.0512;4.0652,-.0203,.1256;4.4608,-1.0454,.0959;4.5208,.5391,-.7038;4.3995,.4411,1.066; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0098497882 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0138,-.0068,-.1412;-.39,1.246,-.0459;-.5135,-1.1934,-.2245;-1.9349,1.225,-.1202;.1864,2.1712,-.0693;-1.8245,-1.3838,-.0565;-2.5769,-.0996,.3489;-2.3486,2.0524,.4769;-2.2106,1.4271,-1.1732;-2.3586,-2.34,-.0657;-2.6306,-.1032,1.4557;-3.6198,-.132,-.003;2.578,-.0164,.0225;2.122,-.573,.8543;2.2566,-.4773,-.9138;2.192,1.0139,.0538;4.0827,-.0207,.1263;4.4898,-1.0447,.0982;4.5523,.5378,-.7008;4.4284,.4401,1.0664; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0098378910 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0199,-.0081,-.1442;-.3968,1.2454,-.0489;-.5218,-1.1919,-.2246;-1.9424,1.2262,-.1175;.1798,2.1699,-.072;-1.8322,-1.3851,-.0549;-2.5856,-.1001,.3473;-2.3518,2.0509,.4858;-2.2217,1.4351,-1.1681;-2.3648,-2.3414,-.0611;-2.6441,-.1047,1.4538;-3.6266,-.1326,-.0092;2.5959,-.0157,.0234;2.1485,-.5738,.8522;2.2576,-.4787,-.919;2.2211,1.0126,.0522;4.1054,-.0203,.1285;4.5031,-1.0452,.0993;4.5667,.5373,-.7;4.4452,.4402,1.0683; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0098113655 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0235,-.0076,-.1492;-.4034,1.2442,-.0518;-.531,-1.1922,-.2245;-1.9499,1.2273,-.1142;.172,2.1693,-.0742;-1.8405,-1.3863,-.053;-2.5948,-.1002,.3462;-2.3555,2.0496,.4947;-2.2332,1.4423,-1.1623;-2.3726,-2.3424,-.0582;-2.6599,-.1061,1.4522;-3.6342,-.1331,-.0157;2.6164,-.0145,.0244;2.1577,-.5717,.8563;2.2916,-.476,-.9122;2.2294,1.0172,.0556;4.1248,-.021,.1291;4.5228,-1.0465,.1008;4.5861,.5371,-.6995;4.4621,.4401,1.0693; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0097796061 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.029,-.0099,-.1525;-.4097,1.2435,-.0549;-.5402,-1.1892,-.2246;-1.9571,1.2279,-.111;.166,2.169,-.0792;-1.8484,-1.3877,-.0517;-2.6038,-.1006,.3447;-2.3588,2.0478,.504;-2.2439,1.4498,-1.1566;-2.3801,-2.3448,-.0509;-2.6753,-.1084,1.4503;-3.6411,-.1334,-.0232;2.6354,-.0137,.0258;2.1836,-.5702,.8541;2.2971,-.4758,-.9149;2.2532,1.0144,.0547;4.1435,-.0205,.1306;4.547,-1.0453,.1028;4.6153,.5356,-.6965;4.4912,.4395,1.0702; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0097590002 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.032,-.0088,-.1572;-.4165,1.2422,-.0578;-.5499,-1.1888,-.2247;-1.9642,1.2286,-.1075;.1592,2.168,-.0847;-1.8571,-1.389,-.05;-2.6131,-.1012,.3437;-2.3624,2.0464,.5125;-2.2535,1.4562,-1.1513;-2.3867,-2.3468,-.0455;-2.6894,-.1107,1.4487;-3.6485,-.1335,-.0293;2.6538,-.0126,.0266;2.1931,-.5699,.8564;2.322,-.4744,-.9108;2.2679,1.016,.0574;4.1668,-.0207,.132;4.5596,-1.0469,.1035;4.6254,.5361,-.6969;4.5032,.4397,1.0719; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0097263702 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0361,-.0124,-.1606;-.4226,1.2406,-.0613;-.5593,-1.1843,-.2247;-1.9715,1.2286,-.1052;.1496,2.1667,-.0807;-1.865,-1.3896,-.0483;-2.6226,-.1012,.3433;-2.3653,2.0454,.5184;-2.2658,1.4604,-1.1464;-2.3942,-2.3461,-.0493;-2.7063,-.1105,1.4478;-3.6561,-.1346,-.0352;2.675,-.0121,.0285;2.2272,-.5698,.857;2.3435,-.4738,-.9119;2.2864,1.0184,.0577;4.182,-.0203,.1326;4.5848,-1.0463,.1051;4.6529,.5359,-.6955;4.5278,.4401,1.0728; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0096871268 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0388,-.0079,-.1648;-.4292,1.2405,-.0635;-.5689,-1.1867,-.2247;-1.9776,1.2294,-.1014;.1457,2.1684,-.0957;-1.8734,-1.3921,-.0474;-2.6306,-.102,.3413;-2.3694,2.0421,.5305;-2.2752,1.4702,-1.14;-2.4032,-2.3515,-.032;-2.7215,-.1153,1.4451;-3.6619,-.1336,-.0442;2.6916,-.0114,.0288;2.2179,-.5696,.8558;2.3456,-.4733,-.909;2.3047,1.0125,.0597;4.2046,-.02,.1344;4.6028,-1.045,.1067;4.674,.5346,-.6923;4.5501,.4391,1.0731; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0096714333 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0436,-.0146,-.1686;-.4344,1.2391,-.0673;-.5766,-1.1796,-.2252;-1.9842,1.2299,-.0976;.1381,2.1666,-.1032;-1.8801,-1.3921,-.0453;-2.6397,-.1026,.34;-2.3715,2.039,.5413;-2.2869,1.4788,-1.1327;-2.4065,-2.3517,-.0248;-2.7404,-.118,1.4429;-3.6679,-.1342,-.0541;2.7066,-.011,.03;2.258,-.5669,.8576;2.3842,-.4702,-.908;2.3232,1.0198,.0618;4.2219,-.0204,.1357;4.6198,-1.0463,.1071;4.6855,.5357,-.6925;4.5658,.4392,1.075; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 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 -0.0096316536 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0441,-.0101,-.1724;-.441,1.237,-.0708;-.5864,-1.182,-.2241;-1.9908,1.2298,-.0951;.1281,2.1651,-.0949;-1.8884,-1.3933,-.043;-2.6492,-.1026,.3393;-2.3719,2.0391,.5459;-2.2964,1.4819,-1.128;-2.4137,-2.3502,-.0373;-2.7553,-.1162,1.4414;-3.675,-.1361,-.0595;2.7293,-.0095,.0315;2.2669,-.5691,.8593;2.3871,-.4697,-.9111;2.3366,1.0204,.0619;4.2379,-.0206,.1362;4.6381,-1.0464,.108;4.7076,.5355,-.6911;4.5814,.4388,1.0762; 1 open 1 0 1 -311.403161002047 -311.436351511813 -0.033190509766 -311.473931933765 -0.037580421952 -311.483729304198 -0.009797370433 -311.484937001731 -0.001207697533 -311.485658380276 -0.000721378545 -311.485782369715 -0.000123989440 -311.485835854582 -0.000053484867 -311.485878276759 -0.000042422177 -311.485903171844 -0.000024895084 -311.485912298973 -0.000009127130 -311.485916171914 -0.000003872940 -311.485916983074 -0.000000811160 -311.485919974402 -0.000002991328 -311.485920150218 -0.000000175816 -311.485920172425 -0.000000022207 -311.485920180372 -0.000000007947 -311.485920187891 -0.000000007519 -311.485920192370 -0.000000004478 -311.485920194433 -0.000000002063 -311.485920195286 -0.000000000853 -311.485920195594 -0.000000000308 -311.485920195833 -0.000000000238 -311.485920195900 -0.000000000067 -311.485920195909 -0.000000000009 -311.485920195911 -0.000000000002 -311.485920196 26 0.8491 3.077279110156e+02 -1.393974271172e+03 4.374563159313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8491 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457428912. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.35D-14 1.59D-09 XBig12= 2.16D-01 2.08D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.35D-14 1.59D-09 XBig12= 3.97D-02 6.50D-02. 57 vectors produced by pass 2 Test12= 1.35D-14 1.59D-09 XBig12= 2.69D-03 1.52D-02. 57 vectors produced by pass 3 Test12= 1.35D-14 1.59D-09 XBig12= 8.48D-05 1.76D-03. 57 vectors produced by pass 4 Test12= 1.35D-14 1.59D-09 XBig12= 1.18D-06 1.31D-04. 57 vectors produced by pass 5 Test12= 1.35D-14 1.59D-09 XBig12= 1.26D-08 1.07D-05. 57 vectors produced by pass 6 Test12= 1.35D-14 1.59D-09 XBig12= 1.35D-10 1.61D-06. 30 vectors produced by pass 7 Test12= 1.35D-14 1.59D-09 XBig12= 1.10D-12 1.31D-07. 6 vectors produced by pass 8 Test12= 1.35D-14 1.59D-09 XBig12= 6.71D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 435 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 146.558 9.434 105.941 0.808 1.907 69.991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H C C H H H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.34729 0.07867 0.45454 -0.03018 -0.00400 -0.02308 0.05337 0.00077 0.00357 0.01063 -0.00412 -0.00016 -0.05904 -0.02062 -0.01992 -0.01876 -0.34560 0.00583 0.00570 0.00576 -195.21040 44.22000 255.49488 -16.96648 -8.93894 -12.97343 30.00097 1.72805 7.98685 23.75894 -9.21542 -0.34765 -33.18480 -46.08709 -44.52120 -41.91634 -194.26164 13.03715 12.74516 12.87663 -69.65593 15.77879 91.16693 -6.05406 -3.18963 -4.62924 10.70509 0.61661 2.84991 8.47778 -3.28829 -0.12405 -11.84116 -16.44502 -15.88627 -14.95679 -69.31739 4.65198 4.54779 4.59470 -65.11518 14.75020 85.22392 -5.65941 -2.98171 -4.32747 10.00725 0.57642 2.66413 7.92513 -3.07393 -0.11596 -11.06926 -15.37300 -14.85067 -13.98178 -64.79871 4.34873 4.25133 4.29518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.401478 -0.085563 -0.091657 -0.025579 -0.004937 0.145453 -0.007972 0.000117 -0.000275 0.019093 -0.002047 0.005860 0.165652 -0.004415 -0.001873 -0.008143 -0.599617 0.000944 -0.002067 0.002320 0.342676 -0.063076 0.278261 0.013087 0.004559 0.044793 0.040898 0.000908 0.002432 -0.011050 -0.003016 -0.002643 -0.079535 0.001824 0.001838 0.008203 0.301948 -0.038193 0.015311 0.022712 0.058802 0.148639 -0.186604 0.012493 0.000378 -0.190246 -0.032927 -0.001025 -0.002158 -0.008043 0.005063 -0.003217 -0.086117 0.002591 0.000036 -0.000060 0.297669 0.037249 -0.013243 -0.025032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.026073 -0.006661 -0.584237 -0.003136 0.015259 0.001816 -0.048883 -0.000690 -0.001329 0.001308 -0.002798 -0.000809 0.010010 0.002541 0.003911 0.004977 -0.000742 0.021142 -0.012670 -0.006552 -0.008875 0.010372 -0.144402 -0.003020 0.001397 -0.058646 -0.019659 -0.000190 0.000057 -0.004463 -0.002399 0.002706 0.018802 0.006927 -0.006933 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2.823 5 H 1 0.1588 -0.2158 0.9634 0.1121 0.9734 0.1996 0.9809 -0.0763 -0.1788 -0.2128 0.0568 0.156 -28.552 7.618 20.934 -10.188 2.718 7.47 -9.524 2.541 6.983 6 C 13 0.4619 -0.0187 0.8867 0.7262 0.5819 -0.366 -0.5092 0.813 0.2823 -0.0437 -0.0372 0.081 -5.869 -4.997 10.866 -2.094 -1.783 3.877 -1.958 -1.667 3.625 7 C 13 0.272 0.4163 0.8676 0.8825 0.2515 -0.3974 -0.3836 0.8737 -0.299 -0.0015 0.0 0.0015 -0.825 0.003 0.822 -0.294 0.001 0.293 -0.275 0.001 0.274 8 H 1 0.1334 0.2604 0.9562 0.926 0.3111 -0.2139 -0.3532 0.914 -0.1996 -0.0025 -7.0E-4 0.0032 -1.314 -0.392 1.706 -0.469 -0.14 0.609 -0.438 -0.131 0.569 9 H 1 0.0065 0.9468 0.3218 0.1663 -0.3184 0.9333 0.9861 0.0475 -0.1595 -0.0114 -0.0085 0.0199 -6.094 -4.512 10.606 -2.174 -1.61 3.784 -2.033 -1.505 3.538 10 H 1 0.6471 0.7623 0.0078 0.682 -0.5835 0.4408 -0.3406 0.28 0.8976 -0.0054 -0.0012 0.0066 -2.866 -0.642 3.508 -1.023 -0.229 1.252 -0.956 -0.214 1.17 11 H 1 -0.2323 -0.5771 0.7829 -0.1207 0.8158 0.5655 0.9651 -0.0368 0.2592 -0.0053 -0.0013 0.0066 -2.812 -0.719 3.531 -1.003 -0.256 1.26 -0.938 -0.24 1.178 12 H 1 -0.0684 -0.1277 0.9895 -0.0499 0.991 0.1244 0.9964 0.0409 0.0742 -0.0876 -0.0798 0.1675 -11.761 -10.711 22.472 -4.196 -3.822 8.018 -3.923 -3.573 7.496 13 C 13 0.8493 -0.1724 -0.4989 -0.0234 0.9319 -0.3619 0.5273 0.319 0.7875 -0.009 0.0015 0.0075 -4.802 0.818 3.984 -1.713 0.292 1.422 -1.602 0.273 1.329 14 H 1 0.7506 -0.29 0.5937 -0.0846 0.849 0.5216 0.6553 0.4417 -0.6127 -0.0089 0.0016 0.0072 -4.731 0.866 3.865 -1.688 0.309 1.379 -1.578 0.289 1.289 15 H 1 0.9609 -0.272 0.052 -0.0742 -0.0719 0.9947 0.2668 0.9596 0.0892 -0.0096 -1.0E-4 0.0097 -5.103 -0.06 5.163 -1.821 -0.021 1.842 -1.702 -0.02 1.722 16 H 1 0.9979 8.0E-4 0.0648 -0.0647 -0.0429 0.997 -0.0036 0.9991 0.0427 -0.6034 0.3015 0.3019 -80.973 40.454 40.519 -28.893 14.435 14.458 -27.01 13.494 13.516 17 C 13 -0.3994 0.9164 0.0257 0.9146 0.3964 0.0793 -0.0624 -0.0552 0.9965 -0.0475 0.01 0.0375 -25.338 5.341 19.997 -9.041 1.906 7.135 -8.452 1.782 6.67 18 H 1 -0.4387 -0.5011 0.7459 0.8983 -0.2227 0.3787 -0.0236 0.8362 0.5479 -0.0465 0.0085 0.038 -24.803 4.533 20.269 -8.85 1.618 7.233 -8.273 1.512 6.761 19 H 1 1.50098196e-01 3.77391898e-01 1.07520624e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 1 6 6 1 1 1 1 1 6 1 1 1 6 1 1 1 -0.000000341 -0.000000535 -0.000000493 0.000000387 -0.000001101 0.000000130 0.000000122 0.000000374 -0.000000111 0.000000235 0.000000039 0.000000796 0.000000360 0.000000395 -0.000000226 -0.000000981 -0.000000259 0.000000274 0.000000182 0.000000336 0.000000312 0.000000168 0.000000177 0.000000334 -0.000000029 0.000000275 0.000000034 -0.000000128 0.000000252 0.000000249 0.000000097 0.000000197 0.000000059 -0.000000096 0.000000207 0.000000347 -0.000000002 0.000000677 -0.000000365 -0.000000020 -0.000000060 0.000000171 -0.000000932 0.000000201 0.000000087 0.000001017 -0.000000035 -0.000000040 -0.000000081 -0.000000291 -0.000000741 -0.000000052 -0.000000324 -0.000000436 -0.000000094 -0.000000348 -0.000000333 0.000000190 -0.000000176 -0.000000046 0.000001101 0.000000388 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -311.405977256909 -311.438967986516 -0.032990729607 -311.475266021630 -0.036298035114 -311.485841958995 -0.010575937365 -311.486947252694 -0.001105293699 -311.487580476852 -0.000633224158 -311.487693164226 -0.000112687374 -311.487748572909 -0.000055408683 -311.487796371995 -0.000047799085 -311.487822713146 -0.000026341151 -311.487831279489 -0.000008566343 -311.487834198887 -0.000002919398 -311.487824959321 0.000009239566 -311.487825265642 -0.000000306321 -311.487825344099 -0.000000078457 -311.487825386122 -0.000000042023 -311.487825430358 -0.000000044237 -311.487825455690 -0.000000025332 -311.487825465540 -0.000000009849 -311.487825469160 -0.000000003621 -311.487825470957 -0.000000001796 -311.487825471852 -0.000000000895 -311.487825472026 -0.000000000174 -311.487825472052 -0.000000000026 -311.487825472057 -0.000000000005 -311.487825472 25 0.9288 3.077380968083e+02 -1.393775069015e+03 4.373569693958e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9288 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.410071017749 -311.443282534640 -0.033211516891 -311.479945500105 -0.036662965465 -311.490950717143 -0.011005217038 -311.492079826379 -0.001129109236 -311.492727398811 -0.000647572432 -311.492844140448 -0.000116741637 -311.492903072662 -0.000058932214 -311.492948337672 -0.000045265010 -311.492970720470 -0.000022382798 -311.492980052569 -0.000009332099 -311.492983561446 -0.000003508877 -311.492984333049 -0.000000771603 -311.492963363766 0.000020969282 -311.492963555002 -0.000000191235 -311.492963577719 -0.000000022717 -311.492963585502 -0.000000007783 -311.492963592604 -0.000000007102 -311.492963596250 -0.000000003646 -311.492963597960 -0.000000001710 -311.492963598615 -0.000000000655 -311.492963598837 -0.000000000222 -311.492963599004 -0.000000000167 -311.492963599059 -0.000000000055 -311.492963599075 -0.000000000016 -311.492963599075 0.000000000000 -311.492963599 26 0.9747 3.077494387859e+02 -1.393668240007e+03 4.372965087469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.415394416681 -311.449076187569 -0.033681770889 -311.487008533473 -0.037932345903 -311.498098141085 -0.011089607613 -311.499279366042 -0.001181224956 -311.499938088763 -0.000658722721 -311.500051977289 -0.000113888526 -311.500109142435 -0.000057165146 -311.500148921455 -0.000039779020 -311.500168924109 -0.000020002654 -311.500178793789 -0.000009869681 -311.500182287679 -0.000003493889 -311.500182967435 -0.000000679757 -311.500165466320 0.000017501115 -311.500165720092 -0.000000253772 -311.500165747660 -0.000000027568 -311.500165757407 -0.000000009748 -311.500165765547 -0.000000008140 -311.500165770016 -0.000000004469 -311.500165772355 -0.000000002339 -311.500165773226 -0.000000000871 -311.500165773504 -0.000000000278 -311.500165773706 -0.000000000202 -311.500165773763 -0.000000000058 -311.500165773778 -0.000000000015 -311.500165773778 0.000000000000 -311.500165774 26 0.9984 3.077627425244e+02 -1.393689550342e+03 4.372934043976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9984 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.421765320282 -311.455995348832 -0.034230028550 -311.495557450748 -0.039562101916 -311.506258710863 -0.010701260115 -311.507456629540 -0.001197918678 -311.508084546843 -0.000627917303 -311.508187027135 -0.000102480292 -311.508239985176 -0.000052958041 -311.508275874381 -0.000035889205 -311.508294369734 -0.000018495353 -311.508304248414 -0.000009878681 -311.508307245981 -0.000002997567 -311.508297495725 0.000009750256 -311.508297767767 -0.000000272042 -311.508297840386 -0.000000072619 -311.508297874453 -0.000000034066 -311.508297920582 -0.000000046130 -311.508297937637 -0.000000017055 -311.508297945568 -0.000000007931 -311.508297948199 -0.000000002631 -311.508297949387 -0.000000001188 -311.508297949935 -0.000000000548 -311.508297950031 -0.000000000096 -311.508297950046 -0.000000000015 -311.508297950046 -0.000000000000 -311.508297950 25 1.0105 3.077749396117e+02 -1.393819654601e+03 4.373424418029e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.429037561580 -311.463729866429 -0.034692304850 -311.504516836766 -0.040786970336 -311.514542576482 -0.010025739717 -311.515701213225 -0.001158636743 -311.516261840948 -0.000560627723 -311.516350670563 -0.000088829615 -311.516399723155 -0.000049052592 -311.516432946724 -0.000033223569 -311.516450551678 -0.000017604954 -311.516459968312 -0.000009416634 -311.516462336531 -0.000002368219 -311.516440545772 0.000021790759 -311.516440917982 -0.000000372209 -311.516440993501 -0.000000075519 -311.516441028182 -0.000000034681 -311.516441069459 -0.000000041277 -311.516441088951 -0.000000019492 -311.516441095343 -0.000000006392 -311.516441098203 -0.000000002860 -311.516441099349 -0.000000001145 -311.516441099930 -0.000000000582 -311.516441100039 -0.000000000108 -311.516441100051 -0.000000000012 -311.516441100052 -0.000000000001 -311.516441100 25 1.0169 3.077884553506e+02 -1.394064051320e+03 4.374468650807e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.437508250070 -311.472314940540 -0.034806690470 -311.513244720198 -0.040929779657 -311.522290172922 -0.009045452724 -311.523324131617 -0.001033958695 -311.523797240963 -0.000473109346 -311.523874014498 -0.000076773535 -311.523919710598 -0.000045696100 -311.523951259800 -0.000031549202 -311.523967916620 -0.000016656819 -311.523976014663 -0.000008098043 -311.523977788452 -0.000001773789 -311.523958214112 0.000019574340 -311.523958483539 -0.000000269426 -311.523958540010 -0.000000056471 -311.523958564020 -0.000000024010 -311.523958593871 -0.000000029852 -311.523958607020 -0.000000013148 -311.523958613884 -0.000000006864 -311.523958615850 -0.000000001967 -311.523958616589 -0.000000000739 -311.523958616936 -0.000000000347 -311.523958617015 -0.000000000079 -311.523958617020 -0.000000000005 -311.523958617 24 1.0203 3.078065856740e+02 -1.394429216219e+03 4.376089974097e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0203 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.446876131300 -311.481319581591 -0.034443450290 -311.521142985066 -0.039823403476 -311.529050046308 -0.007907061241 -311.529936276353 -0.000886230045 -311.530323780237 -0.000387503884 -311.530391592806 -0.000067812569 -311.530435419994 -0.000043827188 -311.530465775030 -0.000030355036 -311.530481314844 -0.000015539814 -311.530487749400 -0.000006434556 -311.530489125922 -0.000001376522 -311.530477784204 0.000011341718 -311.530478087807 -0.000000303603 -311.530478139390 -0.000000051584 -311.530478159852 -0.000000020461 -311.530478182740 -0.000000022888 -311.530478194261 -0.000000011521 -311.530478201121 -0.000000006859 -311.530478203041 -0.000000001921 -311.530478203645 -0.000000000604 -311.530478203953 -0.000000000308 -311.530478204034 -0.000000000081 -311.530478204037 -0.000000000003 -311.530478204039 -0.000000000003 -311.530478204 25 1.0222 3.078322109403e+02 -1.394905510940e+03 4.378232399777e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.455667191033 -311.489487048850 -0.033819857816 -311.527687242968 -0.038200194118 -311.534581005837 -0.006893762869 -311.535333825703 -0.000752819867 -311.535658756025 -0.000324930321 -311.535720762196 -0.000062006171 -311.535763841212 -0.000043079016 -311.535793225728 -0.000029384517 -311.535807348898 -0.000014123169 -311.535812479506 -0.000005130608 -311.535813611574 -0.000001132068 -311.535801214655 0.000012396920 -311.535801512844 -0.000000298189 -311.535801564101 -0.000000051257 -311.535801584659 -0.000000020558 -311.535801610857 -0.000000026198 -311.535801622100 -0.000000011243 -311.535801628399 -0.000000006299 -311.535801630043 -0.000000001644 -311.535801630672 -0.000000000628 -311.535801630948 -0.000000000277 -311.535801631017 -0.000000000069 -311.535801631028 -0.000000000011 -311.535801631029 -0.000000000001 -311.535801631 25 1.0232 3.078655700672e+02 -1.395454688016e+03 4.380705911081e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0232 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.463558225435 -311.496580531386 -0.033022305952 -311.532883875405 -0.036303344019 -311.538957334649 -0.006073459244 -311.539599781462 -0.000642446813 -311.539880078674 -0.000280297212 -311.539938591822 -0.000058513148 -311.539981439006 -0.000042847184 -311.540009727753 -0.000028288748 -311.540022337116 -0.000012609363 -311.540026563743 -0.000004226626 -311.540027583226 -0.000001019483 -311.540016306038 0.000011277188 -311.540016606400 -0.000000300362 -311.540016656701 -0.000000050302 -311.540016676439 -0.000000019738 -311.540016698300 -0.000000021861 -311.540016709247 -0.000000010948 -311.540016715528 -0.000000006281 -311.540016717439 -0.000000001911 -311.540016717956 -0.000000000518 -311.540016718197 -0.000000000240 -311.540016718275 -0.000000000078 -311.540016718284 -0.000000000009 -311.540016718284 0.000000000000 -311.540016718 25 1.0236 3.079032063352e+02 -1.395974983320e+03 4.383028082145e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0236 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.470466124614 -311.502577725458 -0.032111600844 -311.536992307992 -0.034414582534 -311.542410361545 -0.005418053553 -311.542965863571 -0.000555502025 -311.543213873761 -0.000248010190 -311.543270609634 -0.000056735873 -311.543313247100 -0.000042637467 -311.543340359854 -0.000027112753 -311.543351690366 -0.000011330513 -311.543355330668 -0.000003640302 -311.543356248865 -0.000000918197 -311.543350659008 0.000005589857 -311.543350915700 -0.000000256692 -311.543350959869 -0.000000044169 -311.543350977139 -0.000000017269 -311.543350997059 -0.000000019920 -311.543351007374 -0.000000010315 -311.543351012918 -0.000000005544 -311.543351014489 -0.000000001571 -311.543351014959 -0.000000000470 -311.543351015122 -0.000000000163 -311.543351015189 -0.000000000067 -311.543351015192 -0.000000000003 -311.543351015 24 1.0238 3.079360607562e+02 -1.396296645074e+03 4.384395765563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0238 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.475955786637 -311.507299071056 -0.031343284419 -311.540223679307 -0.032924608251 -311.545182752708 -0.004959073401 -311.545679909917 -0.000497157209 -311.545906646218 -0.000226736302 -311.545962511492 -0.000055865274 -311.546004963321 -0.000042451828 -311.546031066325 -0.000026103005 -311.546041456512 -0.000010390186 -311.546044700924 -0.000003244412 -311.546044046653 0.000000654271 -311.546044430665 -0.000000384012 -311.546044566020 -0.000000135355 -311.546044631594 -0.000000065575 -311.546044734972 -0.000000103377 -311.546044764507 -0.000000029535 -311.546044775250 -0.000000010743 -311.546044778309 -0.000000003060 -311.546044779812 -0.000000001503 -311.546044780336 -0.000000000524 -311.546044780416 -0.000000000080 -311.546044780428 -0.000000000012 -311.546044780428 0.000000000001 -311.546044780 24 1.0240 3.079572956092e+02 -1.396287150549e+03 4.384180663488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0240 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.480834949642 -311.511378472800 -0.030543523158 -311.542834686920 -0.031456214120 -311.547482312552 -0.004647625631 -311.547936355022 -0.000454042471 -311.548146333430 -0.000209978408 -311.548201842161 -0.000055508731 -311.548243915961 -0.000042073800 -311.548269232154 -0.000025316193 -311.548278910663 -0.000009678509 -311.548281905550 -0.000002994887 -311.548293989899 -0.000012084349 -311.548294353280 -0.000000363381 -311.548294482726 -0.000000129447 -311.548294546130 -0.000000063404 -311.548294644165 -0.000000098035 -311.548294671387 -0.000000027222 -311.548294681594 -0.000000010207 -311.548294684520 -0.000000002927 -311.548294685911 -0.000000001391 -311.548294686392 -0.000000000480 -311.548294686482 -0.000000000090 -311.548294686493 -0.000000000011 -311.548294686494 -0.000000000001 -311.548294686 24 1.0240 3.079654379633e+02 -1.395930600573e+03 4.382307897996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0240 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.486353845419 -311.515703129890 -0.029349284471 -311.545057033695 -0.029353903805 -311.549460184147 -0.004403150452 -311.549872611243 -0.000412427096 -311.550065215159 -0.000192603917 -311.550120562802 -0.000055347643 -311.550162095733 -0.000041532931 -311.550186556087 -0.000024460354 -311.550195567258 -0.000009011171 -311.550198350576 -0.000002783318 -311.550211921538 -0.000013570962 -311.550212314535 -0.000000392997 -311.550212443840 -0.000000129305 -311.550212504613 -0.000000060773 -311.550212596969 -0.000000092356 -311.550212624249 -0.000000027281 -311.550212635378 -0.000000011129 -311.550212638241 -0.000000002863 -311.550212639531 -0.000000001290 -311.550212640048 -0.000000000517 -311.550212640135 -0.000000000087 -311.550212640147 -0.000000000012 -311.550212640150 -0.000000000003 -311.550212640 24 1.0241 3.079631174413e+02 -1.395295487103e+03 4.379100645399e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0241 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.491938100988 -311.519900068987 -0.027961967998 -311.546963254893 -0.027063185907 -311.551174116245 -0.004210861352 -311.551550937699 -0.000376821453 -311.551727710674 -0.000176772975 -311.551783556538 -0.000055845863 -311.551824319011 -0.000040762474 -311.551848013339 -0.000023694327 -311.551856470449 -0.000008457110 -311.551859086702 -0.000002616253 -311.551871041780 -0.000011955078 -311.551871380804 -0.000000339024 -311.551871498842 -0.000000118038 -311.551871556193 -0.000000057351 -311.551871641490 -0.000000085296 -311.551871669708 -0.000000028219 -311.551871680070 -0.000000010362 -311.551871682878 -0.000000002808 -311.551871684113 -0.000000001235 -311.551871684604 -0.000000000490 -311.551871684697 -0.000000000093 -311.551871684709 -0.000000000012 -311.551871684709 -0.000000000000 -311.551871685 24 1.0242 3.079521753165e+02 -1.394466979761e+03 4.374975585492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.496023912064 -311.523019877362 -0.026995965298 -311.548426338277 -0.025406460915 -311.552609091951 -0.004182753673 -311.552969892690 -0.000360800739 -311.553137226314 -0.000167333624 -311.553193493893 -0.000056267579 -311.553233541086 -0.000040047193 -311.553256534059 -0.000022992973 -311.553264617957 -0.000008083898 -311.553267040328 -0.000002422370 -311.553279105740 -0.000012065413 -311.553279445776 -0.000000340036 -311.553279560561 -0.000000114785 -311.553279615839 -0.000000055278 -311.553279700538 -0.000000084699 -311.553279726228 -0.000000025689 -311.553279735665 -0.000000009437 -311.553279738323 -0.000000002659 -311.553279739536 -0.000000001212 -311.553279739986 -0.000000000451 -311.553279740073 -0.000000000087 -311.553279740085 -0.000000000012 -311.553279740088 -0.000000000003 -311.553279740 24 1.0242 3.079487994023e+02 -1.393639180118e+03 4.370815788989e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.497856978083 -311.524513128178 -0.026656150095 -311.549627338181 -0.025114210004 -311.553802854807 -0.004175516626 -311.554159700936 -0.000356846129 -311.554327231287 -0.000167530350 -311.554384332817 -0.000057101530 -311.554424205804 -0.000039872987 -311.554447180074 -0.000022974270 -311.554455134769 -0.000007954695 -311.554457505987 -0.000002371218 -311.554457937750 -0.000000431763 -311.554458268737 -0.000000330986 -311.554458383605 -0.000000114869 -311.554458439281 -0.000000055676 -311.554458524125 -0.000000084844 -311.554458550038 -0.000000025913 -311.554458559588 -0.000000009550 -311.554458562334 -0.000000002746 -311.554458563538 -0.000000001204 -311.554458563992 -0.000000000454 -311.554458564080 -0.000000000088 -311.554458564094 -0.000000000014 -311.554458564099 -0.000000000006 -311.554458564 24 1.0244 3.079127202352e+02 -1.392519018307e+03 4.365384393327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0244 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.493669591660 -311.522273395411 -0.028603803751 -311.550611555427 -0.028338160016 -311.554863628429 -0.004252073002 -311.555268477957 -0.000404849528 -311.555452870646 -0.000184392689 -311.555509009363 -0.000056138718 -311.555549790709 -0.000040781345 -311.555573194644 -0.000023403936 -311.555581470868 -0.000008276223 -311.555583929893 -0.000002459025 -311.555593913525 -0.000009983632 -311.555594239589 -0.000000326064 -311.555594361058 -0.000000121469 -311.555594422464 -0.000000061406 -311.555594513317 -0.000000090853 -311.555594543026 -0.000000029709 -311.555594552683 -0.000000009657 -311.555594555501 -0.000000002818 -311.555594556877 -0.000000001376 -311.555594557350 -0.000000000473 -311.555594557437 -0.000000000087 -311.555594557452 -0.000000000015 -311.555594557452 0.000000000000 -311.555594557 24 1.0243 3.079226536765e+02 -1.391737914873e+03 4.361396662505e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0243 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.494551327533 -311.523118410085 -0.028567082551 -311.551539604425 -0.028421194340 -311.555851003209 -0.004311398784 -311.556254426136 -0.000403422926 -311.556440028040 -0.000185601904 -311.556496900664 -0.000056872625 -311.556537745855 -0.000040845190 -311.556561122357 -0.000023376502 -311.556569344071 -0.000008221714 -311.556571774531 -0.000002430461 -311.556572114453 -0.000000339922 -311.556572436427 -0.000000321974 -311.556572557603 -0.000000121176 -311.556572618889 -0.000000061287 -311.556572711697 -0.000000092808 -311.556572737869 -0.000000026172 -311.556572746634 -0.000000008765 -311.556572749426 -0.000000002792 -311.556572750723 -0.000000001296 -311.556572751156 -0.000000000434 -311.556572751239 -0.000000000083 -311.556572751256 -0.000000000017 -311.556572751256 0.000000000000 -311.556572751 24 1.0245 3.078922102848e+02 -1.390715759682e+03 4.356432203276e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0245 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.483384782320 -311.516056747067 -0.032671964747 -311.551921737446 -0.035864990379 -311.556579685528 -0.004657948082 -311.557088935305 -0.000509249777 -311.557310496252 -0.000221560947 -311.557368136200 -0.000057639948 -311.557411237970 -0.000043101771 -311.557436031079 -0.000024793109 -311.557445385637 -0.000009354558 -311.557448097873 -0.000002712236 -311.557449051026 -0.000000953153 -311.557450063636 -0.000001012610 -311.557450281675 -0.000000218039 -311.557450326126 -0.000000044451 -311.557450344292 -0.000000018166 -311.557450364859 -0.000000020567 -311.557450375094 -0.000000010235 -311.557450380413 -0.000000005319 -311.557450382071 -0.000000001658 -311.557450382503 -0.000000000432 -311.557450382663 -0.000000000160 -311.557450382718 -0.000000000055 -311.557450382729 -0.000000000010 -311.557450382727 0.000000000002 -311.557450383 25 1.0245 3.078928588835e+02 -1.389864166130e+03 4.352153400031e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0245 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.484131073034 -311.516813281710 -0.032682208677 -311.552679580558 -0.035866298848 -311.557390339296 -0.004710758738 -311.557898487472 -0.000508148176 -311.558119103720 -0.000220616248 -311.558177228637 -0.000058124917 -311.558220238835 -0.000043010198 -311.558244898006 -0.000024659171 -311.558254193582 -0.000009295576 -311.558256885772 -0.000002692191 -311.558257845039 -0.000000959267 -311.558253379801 0.000004465238 -311.558253591765 -0.000000211965 -311.558253635476 -0.000000043711 -311.558253653609 -0.000000018133 -311.558253674423 -0.000000020815 -311.558253684120 -0.000000009697 -311.558253689211 -0.000000005091 -311.558253690690 -0.000000001479 -311.558253691135 -0.000000000445 -311.558253691305 -0.000000000170 -311.558253691357 -0.000000000053 -311.558253691365 -0.000000000008 -311.558253691365 0.000000000000 -311.558253691 25 1.0246 3.078710573499e+02 -1.388911742296e+03 4.347503035964e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.469149612953 -311.506535403244 -0.037385790291 -311.552432051372 -0.045896648128 -311.557777224198 -0.005345172826 -311.558466023692 -0.000688799494 -311.558734837036 -0.000268813344 -311.558796733405 -0.000061896369 -311.558842297526 -0.000045564121 -311.558868801784 -0.000026504258 -311.558879674368 -0.000010872584 -311.558882732195 -0.000003057827 -311.558883817814 -0.000001085618 -311.558879581633 0.000004236180 -311.558879811072 -0.000000229438 -311.558879865836 -0.000000054765 -311.558879889898 -0.000000024062 -311.558879919285 -0.000000029387 -311.558879932355 -0.000000013070 -311.558879938557 -0.000000006202 -311.558879940388 -0.000000001831 -311.558879940945 -0.000000000557 -311.558879941153 -0.000000000208 -311.558879941215 -0.000000000061 -311.558879941224 -0.000000000009 -311.558879941 24 1.0246 3.078703374743e+02 -1.388048018223e+03 4.343167991079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.471058624657 -311.508095284788 -0.037036660132 -311.553104951524 -0.045009666736 -311.558385677205 -0.005280725681 -311.559052965614 -0.000667288409 -311.559315040016 -0.000262074401 -311.559377032283 -0.000061992267 -311.559422365515 -0.000045333232 -311.559448739668 -0.000026374153 -311.559459495707 -0.000010756039 -311.559462508165 -0.000003012458 -311.559463586537 -0.000001078372 -311.559455740149 0.000007846388 -311.559455980131 -0.000000239983 -311.559456034418 -0.000000054287 -311.559456057484 -0.000000023065 -311.559456085266 -0.000000027782 -311.559456098022 -0.000000012756 -311.559456104404 -0.000000006381 -311.559456106216 -0.000000001812 -311.559456106751 -0.000000000535 -311.559456106953 -0.000000000203 -311.559456107012 -0.000000000058 -311.559456107021 -0.000000000009 -311.559456107 24 1.0247 3.078519096628e+02 -1.387149206498e+03 4.338786732095e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0247 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.463353452985 -311.502575594577 -0.039222141592 -311.553072587681 -0.050496993104 -311.558781225722 -0.005708638040 -311.559564628524 -0.000783402802 -311.559852851849 -0.000288223325 -311.559917836553 -0.000064984704 -311.559964444332 -0.000046607779 -311.559991941785 -0.000027497453 -311.560003574078 -0.000011632293 -311.560006798729 -0.000003224651 -311.560007957118 -0.000001158388 -311.560004305106 0.000003652012 -311.560004541219 -0.000000236113 -311.560004600022 -0.000000058803 -311.560004626622 -0.000000026600 -311.560004660180 -0.000000033558 -311.560004674914 -0.000000014734 -311.560004681491 -0.000000006577 -311.560004683408 -0.000000001917 -311.560004684004 -0.000000000597 -311.560004684236 -0.000000000232 -311.560004684297 -0.000000000061 -311.560004684306 -0.000000000008 -311.560004684 24 1.0248 3.078442429572e+02 -1.386314321344e+03 4.334650306779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0248 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.455623554061 -311.496716753819 -0.041093199758 -311.552854493538 -0.056137739718 -311.559065299413 -0.006210805875 -311.559990348616 -0.000925049203 -311.560306702135 -0.000316353519 -311.560375098974 -0.000068396839 -311.560422829038 -0.000047730064 -311.560451685581 -0.000028856542 -311.560464282270 -0.000012596689 -311.560467673242 -0.000003390972 -311.560468910883 -0.000001237641 -311.560463799198 0.000005111685 -311.560464053740 -0.000000254542 -311.560464119960 -0.000000066220 -311.560464150281 -0.000000030321 -311.560464189836 -0.000000039555 -311.560464205820 -0.000000015984 -311.560464212975 -0.000000007155 -311.560464214932 -0.000000001957 -311.560464215613 -0.000000000681 -311.560464215872 -0.000000000259 -311.560464215935 -0.000000000063 -311.560464215942 -0.000000000007 -311.560464216 24 1.0249 3.078401556486e+02 -1.385504181150e+03 4.330618805860e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0249 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.456248012469 -311.497352821852 -0.041104809383 -311.553260522745 -0.055907700893 -311.559461267509 -0.006200744764 -311.560371082434 -0.000909814925 -311.560681962955 -0.000310880520 -311.560750693835 -0.000068730880 -311.560798357690 -0.000047663855 -311.560827122116 -0.000028764426 -311.560839652616 -0.000012530500 -311.560843004264 -0.000003351648 -311.560844228724 -0.000001224460 -311.560839909694 0.000004319030 -311.560840170809 -0.000000261115 -311.560840234858 -0.000000064049 -311.560840263905 -0.000000029047 -311.560840302456 -0.000000038550 -311.560840318393 -0.000000015937 -311.560840325322 -0.000000006929 -311.560840327246 -0.000000001924 -311.560840327915 -0.000000000668 -311.560840328157 -0.000000000243 -311.560840328220 -0.000000000062 -311.560840328230 -0.000000000010 -311.560840328 24 1.0250 3.078257319755e+02 -1.384621663438e+03 4.326287163853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0250 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.401882919336 -311.435720995530 -0.033838076194 -311.476191302879 -0.040470307349 -311.485149071216 -0.008957768337 -311.486599337852 -0.001450266635 -311.487558647438 -0.000959309586 -311.487732144377 -0.000173496938 -311.487799893738 -0.000067749361 -311.487841128486 -0.000041234748 -311.487857180872 -0.000016052386 -311.487863651269 -0.000006470396 -311.487867637967 -0.000003986698 -311.487868935155 -0.000001297188 -311.487869556704 -0.000000621549 -311.487879126924 -0.000009570219 -311.487879295332 -0.000000168408 -311.487879312078 -0.000000016746 -311.487879318915 -0.000000006837 -311.487879324590 -0.000000005674 -311.487879328417 -0.000000003828 -311.487879330759 -0.000000002342 -311.487879331795 -0.000000001035 -311.487879332071 -0.000000000276 -311.487879332247 -0.000000000177 -311.487879332305 -0.000000000057 -311.487879332328 -0.000000000023 -311.487879332332 -0.000000000004 -311.487879332331 0.000000000001 -311.487879332 28 0.7380 3.077133286672e+02 -1.394183377461e+03 4.375584561752e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.402091861451 -311.437034855795 -0.034942994344 -311.481629174992 -0.044594319196 -311.489834175261 -0.008205000269 -311.491641736848 -0.001807561587 -311.492914357844 -0.001272620996 -311.493165219481 -0.000250861637 -311.493266547954 -0.000101328473 -311.493317824962 -0.000051277008 -311.493330419785 -0.000012594823 -311.493334039731 -0.000003619946 -311.493335374383 -0.000001334652 -311.493329333578 0.000006040805 -311.493329622580 -0.000000289002 -311.493329721603 -0.000000099023 -311.493329773960 -0.000000052357 -311.493329881136 -0.000000107176 -311.493329955358 -0.000000074222 -311.493329977731 -0.000000022374 -311.493329982369 -0.000000004637 -311.493329983607 -0.000000001238 -311.493329984087 -0.000000000480 -311.493329984145 -0.000000000058 -311.493329984154 -0.000000000009 -311.493329984156 -0.000000000001 -311.493329984 25 0.6148 3.077111105675e+02 -1.394490664021e+03 4.376983513609e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.6148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.403531850838 -311.439857795856 -0.036325945018 -311.489253732808 -0.049395936952 -311.496815477101 -0.007561744293 -311.499052213157 -0.002236736055 -311.500595479194 -0.001543266038 -311.500923773733 -0.000328294539 -311.501065070634 -0.000141296901 -311.501136083751 -0.000071013117 -311.501154363153 -0.000018279402 -311.501161218466 -0.000006855313 -311.501164247852 -0.000003029387 -311.501164940282 -0.000000692430 -311.501155401083 0.000009539199 -311.501155684147 -0.000000283064 -311.501155751390 -0.000000067243 -311.501155789198 -0.000000037808 -311.501155843926 -0.000000054728 -311.501155903271 -0.000000059346 -311.501155939109 -0.000000035838 -311.501155945711 -0.000000006602 -311.501155946639 -0.000000000928 -311.501155946997 -0.000000000358 -311.501155947059 -0.000000000061 -311.501155947070 -0.000000000011 -311.501155947074 -0.000000000004 -311.501155947 26 0.5002 3.077256878613e+02 -1.394903806225e+03 4.378782710929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.5002 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.405800631664 -311.443517064557 -0.037716432894 -311.498088760398 -0.054571695840 -311.504967807714 -0.006879047316 -311.507774437382 -0.002806629668 -311.509414737123 -0.001640299741 -311.509817633420 -0.000402896297 -311.509990641833 -0.000173008414 -311.510083672811 -0.000093030978 -311.510117998692 -0.000034325881 -311.510139602511 -0.000021603819 -311.510154281385 -0.000014678874 -311.510158261697 -0.000003980312 -311.510160293564 -0.000002031868 -311.510161228217 -0.000000934652 -311.510151228802 0.000009999414 -311.510151471517 -0.000000242715 -311.510151522347 -0.000000050830 -311.510151549474 -0.000000027127 -311.510151589078 -0.000000039604 -311.510151625494 -0.000000036416 -311.510151638772 -0.000000013278 -311.510151641020 -0.000000002248 -311.510151641879 -0.000000000859 -311.510151642923 -0.000000001044 -311.510151643424 -0.000000000501 -311.510151643602 -0.000000000178 -311.510151643724 -0.000000000122 -311.510151643747 -0.000000000023 -311.510151643755 -0.000000000008 -311.510151643756 -0.000000000001 -311.510151644 31 0.4018 3.077506640113e+02 -1.395368420082e+03 4.380764733351e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.4018 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.407556380103 -311.446764577384 -0.039208197281 -311.506307748358 -0.059543170974 -311.513281062178 -0.006973313820 -311.517561116790 -0.004280054613 -311.518485509831 -0.000924393041 -311.518919434069 -0.000433924238 -311.519102539107 -0.000183105037 -311.519192919535 -0.000090380428 -311.519258867687 -0.000065948152 -311.519304381189 -0.000045513502 -311.519342809120 -0.000038427931 -311.519348557869 -0.000005748750 -311.519349746227 -0.000001188357 -311.519333479867 0.000016266360 -311.519333664548 -0.000000184681 -311.519333702959 -0.000000038411 -311.519333728048 -0.000000025089 -311.519333758570 -0.000000030522 -311.519333786099 -0.000000027529 -311.519333800440 -0.000000014341 -311.519333802724 -0.000000002284 -311.519333803587 -0.000000000863 -311.519333804164 -0.000000000577 -311.519333804473 -0.000000000309 -311.519333804792 -0.000000000319 -311.519333805040 -0.000000000249 -311.519333805093 -0.000000000053 -311.519333805103 -0.000000000010 -311.519333805102 0.000000000001 -311.519333805 30 0.3151 3.077831845472e+02 -1.395858022791e+03 4.382820711025e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.3151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.405735887335 -311.447566537780 -0.041830650445 -311.510451329014 -0.062884791235 -311.520096307855 -0.009644978841 -311.524096667131 -0.004000359275 -311.526781632076 -0.002684964945 -311.527385808558 -0.000604176482 -311.527635498355 -0.000249689796 -311.527775216586 -0.000139718231 -311.527869449813 -0.000094233228 -311.527962466617 -0.000093016804 -311.528036937527 -0.000074470910 -311.528051706341 -0.000014768814 -311.528055685514 -0.000003979174 -311.528057273160 -0.000001587645 -311.528057862355 -0.000000589195 -311.528058322242 -0.000000459888 -311.528058551672 -0.000000229430 -311.528054809078 0.000003742594 -311.528055029006 -0.000000219928 -311.528055039738 -0.000000010732 -311.528055052188 -0.000000012450 -311.528055055268 -0.000000003080 -311.528055057586 -0.000000002318 -311.528055060317 -0.000000002732 -311.528055063513 -0.000000003196 -311.528055068114 -0.000000004601 -311.528055070193 -0.000000002078 -311.528055070394 -0.000000000201 -311.528055070443 -0.000000000049 -311.528055070456 -0.000000000013 -311.528055070461 -0.000000000005 -311.528055070464 -0.000000000003 -311.528055070465 -0.000000000000 -311.528055070467 -0.000000000002 -311.528055070 35 0.2375 3.078220787044e+02 -1.396347658097e+03 4.384837589512e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.2375 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.400577424531 -311.446467391552 -0.045889967021 -311.512421521133 -0.065954129581 -311.526033341957 -0.013611820824 -311.530440754292 -0.004407412335 -311.534167362270 -0.003726607977 -311.534936097346 -0.000768735076 -311.535261665164 -0.000325567818 -311.535430409733 -0.000168744568 -311.535546925097 -0.000116515365 -311.535668907594 -0.000121982496 -311.535743700901 -0.000074793308 -311.535766849087 -0.000023148185 -311.535779871038 -0.000013021951 -311.535792794868 -0.000012923830 -311.535801001124 -0.000008206256 -311.535806131103 -0.000005129980 -311.535807771785 -0.000001640682 -311.535807907690 -0.000000135905 -311.535811005800 -0.000003098110 -311.535811121664 -0.000000115864 -311.535811125843 -0.000000004179 -311.535811127665 -0.000000001821 -311.535811128163 -0.000000000498 -311.535811128390 -0.000000000227 -311.535811128570 -0.000000000180 -311.535811128714 -0.000000000144 -311.535811128920 -0.000000000206 -311.535811129311 -0.000000000391 -311.535811129608 -0.000000000297 -311.535811129730 -0.000000000121 -311.535811129759 -0.000000000029 -311.535811129777 -0.000000000018 -311.535811129783 -0.000000000006 -311.535811129784 -0.000000000001 -311.535811129787 -0.000000000003 -311.535811130 36 0.1601 3.078657603114e+02 -1.396799397208e+03 4.386637640425e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.1601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.396468714349 -311.446193642397 -0.049724928048 -311.515848520597 -0.069654878200 -311.531322845011 -0.015474324414 -311.535950758585 -0.004627913574 -311.540198265163 -0.004247506578 -311.541169858025 -0.000971592861 -311.541595790656 -0.000425932631 -311.541835138505 -0.000239347850 -311.541978857915 -0.000143719409 -311.542113133049 -0.000134275135 -311.542179684357 -0.000066551308 -311.542200834639 -0.000021150282 -311.542216416975 -0.000015582336 -311.542242490315 -0.000026073339 -311.542262839339 -0.000020349024 -311.542273620651 -0.000010781312 -311.542279050373 -0.000005429722 -311.542280040555 -0.000000990182 -311.542280134266 -0.000000093711 -311.542291597199 -0.000011462933 -311.542291723992 -0.000000126793 -311.542291731423 -0.000000007431 -311.542291736394 -0.000000004971 -311.542291739711 -0.000000003317 -311.542291743449 -0.000000003738 -311.542291748920 -0.000000005471 -311.542291757464 -0.000000008544 -311.542291773033 -0.000000015569 -311.542291786324 -0.000000013292 -311.542291792486 -0.000000006162 -311.542291798634 -0.000000006148 -311.542291803711 -0.000000005077 -311.542291805684 -0.000000001973 -311.542291805863 -0.000000000179 -311.542291805884 -0.000000000020 -311.542291805886 -0.000000000002 -311.542291806 37 0.0804 3.079125031037e+02 -1.397158537320e+03 4.387959039227e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.394229526802 -311.446850489931 -0.052620963128 -311.519967903449 -0.073117413518 -311.535594687286 -0.015626783837 -311.540283576461 -0.004688889176 -311.544766336763 -0.004482760302 -311.545941406630 -0.001175069867 -311.546449180241 -0.000507773611 -311.546736929447 -0.000287749205 -311.546906976742 -0.000170047295 -311.547060833678 -0.000153856936 -311.547131244546 -0.000070410867 -311.547154293601 -0.000023049055 -311.547174039810 -0.000019746209 -311.547217310998 -0.000043271188 -311.547263356741 -0.000046045743 -311.547289229759 -0.000025873018 -311.547308244732 -0.000019014974 -311.547317703477 -0.000009458744 -311.547320788148 -0.000003084671 -311.547323968297 -0.000003180150 -311.547327010891 -0.000003042593 -311.547327142890 -0.000000132000 -311.547327170995 -0.000000028105 -311.547327205233 -0.000000034238 -311.547327220337 -0.000000015104 -311.547327236148 -0.000000015811 -311.547327265933 -0.000000029785 -311.547327324479 -0.000000058546 -311.547327473244 -0.000000148765 -311.547327621298 -0.000000148054 -311.547327747736 -0.000000126437 -311.547328064219 -0.000000316483 -311.547328718632 -0.000000654413 -311.547329474301 -0.000000755670 -311.547329532732 -0.000000058431 -311.547329864808 -0.000000332076 -311.547329889693 -0.000000024885 -311.547329895058 -0.000000005365 -311.547329895232 -0.000000000174 -311.547329895238 -0.000000000006 -311.547329895237 0.000000000002 -311.547329895238 -0.000000000001 -311.547329895237 0.000000000001 -311.547329895239 -0.000000000002 -311.547329895 45 -0.0000 3.079588441203e+02 -1.397314884519e+03 4.388275534926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.392945896604 -311.447644370774 -0.054698474171 -311.523329439131 -0.075685068356 -311.538734845669 -0.015405406539 -311.543437203853 -0.004702358183 -311.548008849124 -0.004571645271 -311.549355579533 -0.001346730410 -311.549959568789 -0.000603989256 -311.550271745032 -0.000312176243 -311.550445226160 -0.000173481127 -311.550605546048 -0.000160319888 -311.550678231806 -0.000072685759 -311.550706927955 -0.000028696149 -311.550734208295 -0.000027280340 -311.550797296633 -0.000063088337 -311.550869813088 -0.000072516455 -311.550906427081 -0.000036613993 -311.550931510054 -0.000025082974 -311.550939768612 -0.000008258558 -311.550940314904 -0.000000546292 -311.550949537767 -0.000009222863 -311.550949659880 -0.000000122113 -311.550949663358 -0.000000003479 -311.550949666505 -0.000000003147 -311.550949667047 -0.000000000541 -311.550949667180 -0.000000000133 -311.550949667255 -0.000000000075 -311.550949667303 -0.000000000048 -311.550949667366 -0.000000000063 -311.550949667470 -0.000000000104 -311.550949667695 -0.000000000224 -311.550949668061 -0.000000000366 -311.550949668385 -0.000000000324 -311.550949668626 -0.000000000241 -311.550949668784 -0.000000000158 -311.550949668902 -0.000000000119 -311.550949668950 -0.000000000048 -311.550949668953 -0.000000000003 -311.550949668954 -0.000000000001 -311.550949669 39 -0.0000 3.080091531021e+02 -1.397083380462e+03 4.386681832991e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.392187696157 -311.448046048402 -0.055858352246 -311.525414969888 -0.077368921486 -311.541177390671 -0.015762420783 -311.545969808666 -0.004792417995 -311.550655962471 -0.004686153806 -311.551969432963 -0.001313470491 -311.552530554743 -0.000561121780 -311.552883589623 -0.000353034881 -311.553078307158 -0.000194717534 -311.553246837019 -0.000168529861 -311.553314830276 -0.000067993257 -311.553345159096 -0.000030328820 -311.553371110648 -0.000025951552 -311.553428459091 -0.000057348443 -311.553497638836 -0.000069179745 -311.553534984624 -0.000037345788 -311.553557914922 -0.000022930298 -311.553564811891 -0.000006896969 -311.553565232222 -0.000000420331 -311.553602316734 -0.000037084512 -311.553602505999 -0.000000189264 -311.553602511190 -0.000000005192 -311.553602519380 -0.000000008190 -311.553602520357 -0.000000000977 -311.553602520593 -0.000000000236 -311.553602520688 -0.000000000095 -311.553602520746 -0.000000000058 -311.553602520818 -0.000000000072 -311.553602520966 -0.000000000148 -311.553602521329 -0.000000000363 -311.553602521884 -0.000000000555 -311.553602522163 -0.000000000279 -311.553602522204 -0.000000000041 -311.553602522207 -0.000000000003 -311.553602522208 -0.000000000001 -311.553602522 36 0.0000 3.080060127690e+02 -1.395955601257e+03 4.380940340104e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.394096579693 -311.450205824255 -0.056109244562 -311.527805270907 -0.077599446652 -311.543095321852 -0.015290050945 -311.547821742808 -0.004726420956 -311.552391790934 -0.004570048125 -311.553465184904 -0.001073393970 -311.554401853685 -0.000936668781 -311.554908557222 -0.000506703537 -311.555148359693 -0.000239802471 -311.555339498418 -0.000191138725 -311.555413849814 -0.000074351395 -311.555455064058 -0.000041214244 -311.555487147087 -0.000032083029 -311.555557612967 -0.000070465880 -311.555622570179 -0.000064957212 -311.555646732914 -0.000024162735 -311.555658131407 -0.000011398493 -311.555658980388 -0.000000848981 -311.555709978809 -0.000050998421 -311.555710107611 -0.000000128802 -311.555710110846 -0.000000003236 -311.555710112494 -0.000000001648 -311.555710112803 -0.000000000309 -311.555710112907 -0.000000000104 -311.555710112947 -0.000000000040 -311.555710112963 -0.000000000016 -311.555710112968 -0.000000000004 -311.555710113 28 0.0000 3.080020320797e+02 -1.394800500265e+03 4.375096588888e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.392960698514 -311.449721186945 -0.056760488431 -311.528325583147 -0.078604396202 -311.544638287251 -0.016312704103 -311.549534159020 -0.004895871769 -311.554293728175 -0.004759569155 -311.555483202732 -0.001189474557 -311.556170519363 -0.000687316631 -311.556597118122 -0.000426598759 -311.556800784176 -0.000203666054 -311.556972995473 -0.000172211297 -311.557040253238 -0.000067257765 -311.557073484167 -0.000033230929 -311.557099782780 -0.000026298613 -311.557156999039 -0.000057216260 -311.557226297878 -0.000069298839 -311.557259175591 -0.000032877713 -311.557274082433 -0.000014906842 -311.557276665857 -0.000002583424 -311.557276840149 -0.000000174292 -311.557330349957 -0.000053509808 -311.557330473845 -0.000000123888 -311.557330476745 -0.000000002900 -311.557330477312 -0.000000000567 -311.557330477436 -0.000000000124 -311.557330477470 -0.000000000034 -311.557330477486 -0.000000000017 -311.557330477494 -0.000000000007 -311.557330477495 -0.000000000002 -311.557330477498 -0.000000000003 -311.557330477500 -0.000000000002 -311.557330477500 0.000000000001 -311.557330477507 -0.000000000008 -311.557330477519 -0.000000000011 -311.557330477519 -0.000000000000 -311.557330477520 -0.000000000001 -311.557330477523 -0.000000000002 -311.557330477522 0.000000000001 -311.557330477521 0.000000000001 -311.557330478 39 -0.0000 3.079741980825e+02 -1.393169113684e+03 4.367030874103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.395977296966 -311.452421874497 -0.056444577531 -311.530661416934 -0.078239542437 -311.546145886938 -0.015484470004 -311.550912920699 -0.004767033761 -311.555496496290 -0.004583575591 -311.556567322888 -0.001070826598 -311.557641349611 -0.001074026723 -311.558171162194 -0.000529812583 -311.558415058511 -0.000243896317 -311.558609006687 -0.000193948176 -311.558685699826 -0.000076693139 -311.558728979257 -0.000043279431 -311.558761750594 -0.000032771337 -311.558831183278 -0.000069432684 -311.558891207742 -0.000060024464 -311.558908755358 -0.000017547616 -311.558914134407 -0.000005379049 -311.558914369243 -0.000000234836 -311.558969336516 -0.000054967273 -311.558969485423 -0.000000148907 -311.558969489028 -0.000000003605 -311.558969494818 -0.000000005790 -311.558969495443 -0.000000000625 -311.558969495600 -0.000000000157 -311.558969495655 -0.000000000055 -311.558969495666 -0.000000000012 -311.558969495670 -0.000000000004 -311.558969495673 -0.000000000003 -311.558969496 29 0.0000 3.079608673781e+02 -1.391990477216e+03 4.361162641779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.395820111086 -311.452679989136 -0.056859878050 -311.531445828313 -0.078765839177 -311.547514825689 -0.016068997376 -311.552378130590 -0.004863304901 -311.557053099902 -0.004674969312 -311.558130930610 -0.001077830708 -311.559124158203 -0.000993227593 -311.559624810854 -0.000500652651 -311.559852810129 -0.000227999275 -311.560038791905 -0.000185981776 -311.560112253757 -0.000073461852 -311.560151267265 -0.000039013507 -311.560180768907 -0.000029501643 -311.560242179054 -0.000061410147 -311.560303893463 -0.000061714408 -311.560325076215 -0.000021182753 -311.560331319045 -0.000006242830 -311.560331665777 -0.000000346732 -311.560382253660 -0.000050587884 -311.560382383784 -0.000000130123 -311.560382386561 -0.000000002777 -311.560382390333 -0.000000003772 -311.560382390750 -0.000000000416 -311.560382390876 -0.000000000127 -311.560382390921 -0.000000000045 -311.560382390936 -0.000000000015 -311.560382390942 -0.000000000006 -311.560382391 28 0.0000 3.079465399027e+02 -1.390541373009e+03 4.353947291315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.397518853735 -311.454250668280 -0.056731814545 -311.532947454768 -0.078696786488 -311.548786036316 -0.015838581548 -311.553632406809 -0.004846370493 -311.558288863927 -0.004656457118 -311.559376403317 -0.001087539391 -311.560419763719 -0.001043360401 -311.560931231070 -0.000511467351 -311.561162793194 -0.000231562124 -311.561350619314 -0.000187826120 -311.561425908465 -0.000075289151 -311.561466134654 -0.000040226189 -311.561496036873 -0.000029902219 -311.561558202352 -0.000062165479 -311.561621743702 -0.000063541350 -311.561641099260 -0.000019355558 -311.561645524585 -0.000004425325 -311.561645780200 -0.000000255615 -311.561693817739 -0.000048037539 -311.561693969672 -0.000000151933 -311.561693973259 -0.000000003587 -311.561693978144 -0.000000004884 -311.561693978648 -0.000000000505 -311.561693978786 -0.000000000138 -311.561693978836 -0.000000000050 -311.561693978852 -0.000000000016 -311.561693978856 -0.000000000004 -311.561693978861 -0.000000000004 -311.561693978861 -0.000000000001 -311.561693978866 -0.000000000004 -311.561693978866 -0.000000000001 -311.561693978876 -0.000000000009 -311.561693978877 -0.000000000001 -311.561693978880 -0.000000000003 -311.561693978879 0.000000000001 -311.561693979 36 0.0000 3.079363006005e+02 -1.389233612014e+03 4.347455539020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.397760178671 -311.454755457725 -0.056995279054 -311.533687154737 -0.078931697012 -311.549882177208 -0.016195022472 -311.554768602187 -0.004886424979 -311.559461384939 -0.004692782752 -311.560563271112 -0.001101886173 -311.561587165288 -0.001023894175 -311.562089651885 -0.000502486597 -311.562313023815 -0.000223371929 -311.562496133902 -0.000183110087 -311.562568931199 -0.000072797298 -311.562606331838 -0.000037400639 -311.562633357484 -0.000027025647 -311.562690307009 -0.000056949525 -311.562754520756 -0.000064213747 -311.562775531562 -0.000021010806 -311.562780331336 -0.000004799774 -311.562780500978 -0.000000169642 -311.562824654011 -0.000044153033 -311.562824791939 -0.000000137928 -311.562824795497 -0.000000003558 -311.562824799105 -0.000000003608 -311.562824799539 -0.000000000434 -311.562824799673 -0.000000000134 -311.562824799717 -0.000000000044 -311.562824799729 -0.000000000012 -311.562824799732 -0.000000000002 -311.562824799734 -0.000000000003 -311.562824800 29 0.0000 3.079141704019e+02 -1.387846947620e+03 4.340612123871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.399099332201 -311.456043562732 -0.056944230531 -311.534897631863 -0.078854069131 -311.550954710455 -0.016057078593 -311.555832576836 -0.004877866380 -311.560523668245 -0.004691091410 -311.561640602438 -0.001116934193 -311.562678243282 -0.001037640844 -311.563186211829 -0.000507968547 -311.563409859993 -0.000223648164 -311.563591256658 -0.000181396664 -311.563662655630 -0.000071398972 -311.563698255808 -0.000035600178 -311.563723199517 -0.000024943709 -311.563774478938 -0.000051279421 -311.563838374053 -0.000063895115 -311.563860677323 -0.000022303270 -311.563865237976 -0.000004560653 -311.563865508021 -0.000000270044 -311.563913227373 -0.000047719353 -311.563913344260 -0.000000116887 -311.563913347487 -0.000000003227 -311.563913348291 -0.000000000804 -311.563913348458 -0.000000000167 -311.563913348521 -0.000000000063 -311.563913348554 -0.000000000033 -311.563913348564 -0.000000000010 -311.563913348566 -0.000000000002 -311.563913349 28 0.0000 3.079124272634e+02 -1.386650841183e+03 4.334654196714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.399363399124 -311.456468750665 -0.057105351540 -311.535632938629 -0.079164187964 -311.551962072216 -0.016329133587 -311.556908227131 -0.004946154915 -311.561669394906 -0.004761167775 -311.562791891028 -0.001122496122 -311.563747791892 -0.000955900863 -311.564226596372 -0.000478804480 -311.564435845731 -0.000209249359 -311.564611081431 -0.000175235700 -311.564680117170 -0.000069035739 -311.564712744364 -0.000032627194 -311.564735385134 -0.000022640771 -311.564780894756 -0.000045509622 -311.564842539048 -0.000061644292 -311.564868411453 -0.000025872404 -311.564875957670 -0.000007546218 -311.564876650754 -0.000000693084 -311.564921765101 -0.000045114347 -311.564921920569 -0.000000155468 -311.564921925378 -0.000000004808 -311.564921928061 -0.000000002683 -311.564921928603 -0.000000000543 -311.564921928749 -0.000000000145 -311.564921928799 -0.000000000050 -311.564921928814 -0.000000000014 -311.564921928817 -0.000000000003 -311.564921928817 -0.000000000001 -311.564921929 29 0.0000 3.078935579878e+02 -1.385339153647e+03 4.328198129747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.400582933575 -311.457659900873 -0.057076967298 -311.536652293203 -0.078992392330 -311.552867180510 -0.016214887307 -311.557779625773 -0.004912445263 -311.562504941360 -0.004725315587 -311.563645600515 -0.001140659155 -311.564647476417 -0.001001875902 -311.565146922687 -0.000499446270 -311.565363135650 -0.000216212963 -311.565541370878 -0.000178235228 -311.565611349292 -0.000069978414 -311.565644460163 -0.000033110871 -311.565666921797 -0.000022461634 -311.565712546312 -0.000045624515 -311.565773225408 -0.000060679096 -311.565795723922 -0.000022498514 -311.565801067846 -0.000005343923 -311.565801500477 -0.000000432632 -311.565842549054 -0.000041048577 -311.565842663409 -0.000000114354 -311.565842666550 -0.000000003141 -311.565842667869 -0.000000001319 -311.565842668148 -0.000000000279 -311.565842668248 -0.000000000099 -311.565842668293 -0.000000000046 -311.565842668311 -0.000000000017 -311.565842668317 -0.000000000007 -311.565842668323 -0.000000000005 -311.565842668331 -0.000000000008 -311.565842668343 -0.000000000013 -311.565842668357 -0.000000000014 -311.565842668374 -0.000000000017 -311.565842668379 -0.000000000004 -311.565842668378 0.000000000000 -311.565842668 35 0.0000 3.078864759665e+02 -1.384176990446e+03 4.322421952300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.400149480995 -311.457593769281 -0.057444288286 -311.537174912840 -0.079581143559 -311.553715487165 -0.016540574325 -311.558708719097 -0.004993231933 -311.563536613854 -0.004827894757 -311.564707662156 -0.001171048302 -311.565603590584 -0.000895928427 -311.566067818539 -0.000464227955 -311.566265787633 -0.000197969095 -311.566432270778 -0.000166483145 -311.566496568152 -0.000064297374 -311.566523606832 -0.000027038680 -311.566541337743 -0.000017730911 -311.566575561571 -0.000034223829 -311.566638830216 -0.000063268644 -311.566672692798 -0.000033862583 -311.566679864142 -0.000007171344 -311.566680953399 -0.000001089257 -311.566725333674 -0.000044380275 -311.566725486204 -0.000000152529 -311.566725491557 -0.000000005354 -311.566725495697 -0.000000004140 -311.566725496395 -0.000000000698 -311.566725496651 -0.000000000256 -311.566725496758 -0.000000000107 -311.566725496811 -0.000000000053 -311.566725496848 -0.000000000037 -311.566725496885 -0.000000000037 -311.566725496940 -0.000000000055 -311.566725497052 -0.000000000111 -311.566725497155 -0.000000000103 -311.566725497200 -0.000000000045 -311.566725497206 -0.000000000006 -311.566725497213 -0.000000000008 -311.566725497217 -0.000000000003 -311.566725497219 -0.000000000002 -311.566725497220 -0.000000000001 -311.566725497 38 -0.0000 3.078751882176e+02 -1.382929266279e+03 4.316262270406e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.402788475914 -311.459687491015 -0.056899015101 -311.538323043641 -0.078635552626 -311.554510381320 -0.016187337679 -311.559422537679 -0.004912156359 -311.564146613205 -0.004724075525 -311.565310645403 -0.001164032198 -311.566262529247 -0.000951883845 -311.566754768214 -0.000492238967 -311.566966854923 -0.000212086708 -311.567143164116 -0.000176309193 -311.567213532512 -0.000070368396 -311.567245747910 -0.000032215399 -311.567267367154 -0.000021619244 -311.567310680603 -0.000043313449 -311.567374851545 -0.000064170942 -311.567401402173 -0.000026550628 -311.567408218968 -0.000006816795 -311.567408803854 -0.000000584886 -311.567460968512 -0.000052164658 -311.567461119560 -0.000000151048 -311.567461124614 -0.000000005055 -311.567461126873 -0.000000002259 -311.567461127271 -0.000000000398 -311.567461127407 -0.000000000136 -311.567461127456 -0.000000000049 -311.567461127474 -0.000000000018 -311.567461127477 -0.000000000003 -311.567461127476 0.000000000001 -311.567461127 29 0.0000 3.078784357991e+02 -1.381929727512e+03 4.311249696925e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.399616963065 -311.457567395697 -0.057950432632 -311.537993716348 -0.080426320651 -311.555010198373 -0.017016482025 -311.560113308132 -0.005103109759 -311.565084472839 -0.004971164706 -311.566381864536 -0.001297391697 -311.567096271671 -0.000714407135 -311.567511131893 -0.000414860222 -311.567685707849 -0.000174575955 -311.567837820718 -0.000152112870 -311.567894184834 -0.000056364116 -311.567912958183 -0.000018773349 -311.567924731007 -0.000011772825 -311.567945033583 -0.000020302575 -311.567993236998 -0.000048203415 -311.568033318926 -0.000040081928 -311.568043076247 -0.000009757321 -311.568046447611 -0.000003371364 -311.568046611916 -0.000000164305 -311.568100543757 -0.000053931840 -311.568100668746 -0.000000124989 -311.568100672165 -0.000000003419 -311.568100672968 -0.000000000804 -311.568100673095 -0.000000000127 -311.568100673140 -0.000000000045 -311.568100673165 -0.000000000025 -311.568100673187 -0.000000000022 -311.568100673200 -0.000000000013 -311.568100673206 -0.000000000006 -311.568100673229 -0.000000000023 -311.568100673279 -0.000000000050 -311.568100673341 -0.000000000062 -311.568100673361 -0.000000000020 -311.568100673365 -0.000000000004 -311.568100673365 0.000000000000 -311.568100673 36 0.0000 3.078372864439e+02 -1.380500302281e+03 4.304323261006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.402607986415 -311.460104419199 -0.057496432783 -311.539248109982 -0.079143690783 -311.555680948664 -0.016432838682 -311.560606738803 -0.004925790139 -311.565371358674 -0.004764619871 -311.566586224543 -0.001214865869 -311.567535610286 -0.000949385743 -311.568035432622 -0.000499822336 -311.568245304746 -0.000209872124 -311.568417872775 -0.000172568029 -311.568482962152 -0.000065089377 -311.568509249394 -0.000026287242 -311.568525287137 -0.000016037743 -311.568555290564 -0.000030003427 -311.568613791723 -0.000058501159 -311.568643776063 -0.000029984340 -311.568648967652 -0.000005191589 -311.568649533408 -0.000000565755 -311.568707125674 -0.000057592266 -311.568707287384 -0.000000161710 -311.568707293058 -0.000000005674 -311.568707297626 -0.000000004568 -311.568707298290 -0.000000000664 -311.568707298514 -0.000000000223 -311.568707298587 -0.000000000074 -311.568707298616 -0.000000000029 -311.568707298636 -0.000000000020 -311.568707298649 -0.000000000013 -311.568707298666 -0.000000000016 -311.568707298696 -0.000000000031 -311.568707298736 -0.000000000040 -311.568707298757 -0.000000000021 -311.568707298762 -0.000000000005 -311.568707298766 -0.000000000004 -311.568707298769 -0.000000000003 -311.568707298769 -0.000000000000 -311.568707298768 0.000000000001 -311.568707299 38 -0.0000 3.078690396770e+02 -1.379775570546e+03 4.300557341056e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -311.401972809321 -311.459528333196 -0.057555523875 -311.539459407568 -0.079931074372 -311.556333151843 -0.016873744275 -311.561428156529 -0.005095004686 -311.566383510585 -0.004955354056 -311.567743777367 -0.001360266782 -311.568375594676 -0.000631817309 -311.568764884265 -0.000389289589 -311.568935466941 -0.000170582676 -311.569086970762 -0.000151503821 -311.569146015275 -0.000059044512 -311.569165610670 -0.000019595395 -311.569178407512 -0.000012796841 -311.569200943598 -0.000022536086 -311.569251230255 -0.000050286658 -311.569290519955 -0.000039289700 -311.569302655388 -0.000012135433 -311.569307113323 -0.000004457935 -311.569307426821 -0.000000313498 -311.569365257467 -0.000057830646 -311.569365381664 -0.000000124197 -311.569365384979 -0.000000003314 -311.569365386750 -0.000000001771 -311.569365387059 -0.000000000309 -311.569365387127 -0.000000000069 -311.569365387148 -0.000000000021 -311.569365387160 -0.000000000012 -311.569365387168 -0.000000000008 -311.569365387176 -0.000000000007 -311.569365387185 -0.000000000009 -311.569365387188 -0.000000000004 -311.569365387210 -0.000000000022 -311.569365387232 -0.000000000022 -311.569365387239 -0.000000000007 -311.569365387244 -0.000000000005 -311.569365387246 -0.000000000002 -311.569365387250 -0.000000000004 -311.569365387249 0.000000000001 -311.569365387 39 -0.0000 3.078364254975e+02 -1.378556418376e+03 4.294635022623e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221156366 LenY= 3221123525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 104.772 14.171 125.955 -3.256 1.756 68.894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H C C H H H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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