Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 (5D, 7F) def2SVP 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1113,.0324,-.0089;1.7187,-1.3277,-.1015;1.6705,1.1521,.051;3.205,-1.1454,.2971;1.2425,-2.0772,.5515;1.6412,-1.7188,-1.1306;3.1353,1.4174,.1004;3.8493,.1054,-.3156;3.2659,-1.077,1.3969;3.7743,-2.0418,.0029;3.4513,2.2489,-.5499;3.4235,1.7071,1.1258;3.8184,.0204,-1.4158;4.9139,.1519,-.0328;-.9291,.0028,-.0149;-1.1669,-.9919,-1.1811;-1.1301,-.5017,1.4383;-1.1331,1.5107,-.2824;-2.704,-.8481,-1.2259;-.8324,-2.0057,-.9155;-.6401,-.6937,-2.1008;-2.6718,-.5762,1.3942;-.6279,-1.4615,1.6314;-.7336,.2335,2.1545;-2.6761,1.5469,-.1461;-.7603,1.7709,-1.2847;-.5573,2.1086,.4441;-2.6961,.0452,.0059;-3.0789,-.3316,-2.1221;-3.2729,-1.7825,-1.1048;-3.0733,-1.6007,1.4098;-3.1979,.0112,2.1617;-3.2149,1.924,-1.0275;-3.0386,2.0827,.7432; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9715713.1.houk_pod_xgold.q/Gau-17473.inp" -scrdir="/work/9715713.1.houk_pod_xgold.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 L-TS-cyclohexyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 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 -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 34 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. -10.30175 -10.30091 -10.29691 -10.29609 -10.29432 -10.29002 -10.28676 -10.27030 -10.24940 -0.99564 -0.91484 -0.85506 -0.85195 -0.82585 -0.81404 -0.78491 -0.70622 -0.69772 -0.68679 -0.67992 -0.66234 -0.57816 -0.57692 -0.56886 -0.55180 -0.54161 -0.51826 -0.51062 -0.50945 -0.50459 -0.49978 -0.49685 -0.47451 -0.46832 -0.46309 -0.45785 -0.42632 -0.42264 -0.41580 -0.41220 -0.40841 -0.39912 -0.37416 -0.37305 -0.31867 -0.30365 -0.24234 0.02203 0.12419 0.13163 0.14097 0.14792 0.14990 0.16658 0.17153 0.17368 0.18514 0.18840 0.19568 0.21345 0.21464 0.21695 0.22170 0.22426 0.23302 0.24067 0.25610 0.25652 0.26277 0.27323 0.29563 0.30018 0.30657 0.31099 0.31381 0.31950 0.32753 0.33253 0.35381 0.36037 0.39101 0.41181 0.43649 0.43765 0.45206 0.46264 0.46778 0.50058 0.50613 0.53191 0.53258 0.54326 0.56070 0.56207 0.58021 0.58818 0.61009 0.62774 0.64368 0.65078 0.65404 0.65807 0.67138 0.67837 0.68576 0.68831 0.69399 0.70574 0.71017 0.72481 0.72894 0.73365 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7.6753 -8.7680 -1.5967 -3.5194 1.2128 0.8748 -3.3153 1.8410 0.6578 0.7537 -3108.9191 -733.8093 -469.1372 10.0132 7.7902 0.6045 -1.4949 2.2363 1.1800 -626.7189 -587.9884 -198.7844 2.3705 -4.0501 -7.3180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9694,.037,-.0119;1.7272,-1.2919,-.0661;1.7012,1.141,.0445;3.1903,-1.1455,.3504;1.2296,-2.0382,.575;1.6669,-1.6942,-1.0935;3.1616,1.3596,.0491;3.8563,.0398,-.3467;3.2429,-.9954,1.4421;3.7393,-2.0737,.1337;3.4434,2.1696,-.6438;3.4895,1.6798,1.0537;3.7837,-.0909,-1.4393;4.9275,.0934,-.1005;-.5472,.022,-.01;-1.0909,-.9156,-1.1158;-1.081,-.4882,1.3522;-1.1083,1.4401,-.2544;-2.6498,-.8041,-1.1873;-.8003,-1.9539,-.8886;-.6295,-.6602,-2.0832;-2.6417,-.6034,1.3081;-.6311,-1.4648,1.5894;-.757,.2095,2.1395;-2.6658,1.4415,-.1094;-.8146,1.7652,-1.2655;-.6412,2.1471,.4492;-3.0758,.0029,.005;-2.9536,-.3004,-2.1186;-3.1142,-1.8031,-1.1871;-2.9565,-1.6563,1.3798;-3.0891,-.0675,2.1601;-3.1356,1.9264,-.979;-2.9716,2.0053,.7858; 0.000000 1.530729 0.000000 1.325678 2.435561 0.000000 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4.561975 5.475936 0.000000 2.524073 3.030669 3.656685 4.531108 3.082767 2.865604 4.961546 5.096949 5.032999 5.121837 5.504567 5.694109 4.954343 6.186296 1.548432 0.000000 2.518098 3.247037 3.479195 4.436175 2.888847 3.871278 4.807494 5.248052 4.354509 5.218642 5.614028 5.067404 5.622712 6.208955 1.549482 2.504820 0.000000 2.518802 3.941978 2.841076 5.052614 4.272248 4.269564 4.281364 5.159088 5.267133 5.999737 4.626117 4.786223 5.261060 6.186139 1.544525 2.508340 2.510061 0.000000 3.897142 4.544541 4.922541 6.048760 4.435990 4.408442 6.323148 6.614223 6.455570 6.646620 6.801796 6.991617 6.477732 7.707303 2.547451 1.564531 3.001695 2.878034 0.000000 2.804369 2.739174 4.087387 4.256012 2.503900 2.489287 5.249356 5.094420 4.764321 4.654867 5.922180 5.948062 4.978654 6.133623 2.177257 1.101918 2.692276 3.466504 2.198145 0.000000 2.707948 3.165717 3.633654 4.555068 3.524291 2.705876 4.795705 4.860873 5.247430 5.098937 5.164115 5.681753 4.496091 5.948112 2.184105 1.101704 3.469193 2.825774 2.214640 1.769159 0.000000 3.897745 4.631286 4.847672 5.934867 4.193135 5.051795 6.254308 6.736144 5.899163 6.652650 6.966118 6.547441 7.006787 7.730622 2.552523 2.894431 1.565543 2.994819 2.503455 3.168508 3.943646 0.000000 2.716856 2.886493 3.823163 4.029909 2.195442 3.539962 4.973393 5.113645 3.905167 4.646552 5.898904 5.211052 5.527240 6.015178 2.185373 2.798459 1.101139 3.473635 3.495973 2.531437 3.759668 2.205323 0.000000 2.763815 3.645519 3.361433 4.540730 3.383274 4.466709 4.587791 5.243332 4.235312 5.427107 5.406591 4.623126 5.789228 6.111063 2.167797 3.460401 1.100686 2.714484 3.959480 3.721753 4.313158 2.214512 1.766895 0.000000 3.898349 5.174148 4.380009 6.418577 5.267910 5.438105 5.830112 6.675247 6.577154 7.310388 6.175559 6.268754 6.761089 7.712102 2.552145 3.008209 2.893412 1.564281 2.490960 3.951735 3.529793 2.488347 3.933571 3.196691 0.000000 2.782318 4.152798 2.904324 5.207992 4.693857 4.260863 4.207494 5.063497 5.604993 6.118338 4.322126 4.889959 4.961850 6.093041 2.164860 2.699177 3.464287 1.101897 3.158359 3.738260 2.566276 3.946129 4.314799 3.743970 2.206363 0.000000 2.694273 4.207291 2.581205 5.052843 4.586086 4.739436 3.903990 5.030039 5.093849 6.091277 4.228308 4.200731 5.306044 5.960747 2.176130 3.468652 2.820196 1.101373 3.927092 4.316635 3.780741 3.507860 3.787627 2.573819 2.215621 1.765236 0.000000 4.045375 4.974905 4.910809 6.379776 4.798613 5.155507 6.383359 6.941090 6.556494 7.125600 6.900339 6.856712 7.010450 8.004523 2.528709 2.457598 2.456653 2.450340 1.501454 3.131322 3.283961 1.501314 3.262008 3.158336 1.500316 3.135748 3.274477 0.000000 4.465618 5.206253 5.331312 6.675086 5.270061 4.933710 6.696960 7.044820 7.180364 7.280924 7.014018 7.449671 6.774606 8.144908 3.215698 2.203076 3.948178 3.147953 1.101447 2.980509 2.351989 3.454116 4.527547 4.818260 2.674646 3.093466 4.234461 2.148629 0.000000 4.630706 4.995716 5.776912 6.522517 4.693465 4.783251 7.135613 7.258872 6.926648 6.984895 7.686328 7.794955 7.111685 8.333532 3.362515 2.210621 3.508721 3.925874 1.101733 2.337942 2.878023 2.808589 3.740203 4.546762 3.448213 4.245883 4.939385 2.164295 1.775305 0.000000 4.496360 4.915296 5.594839 6.253303 4.279820 5.243508 6.949678 7.229962 6.234897 6.823569 7.725986 7.265482 7.471775 8.210433 3.248604 3.202763 2.209741 3.959164 2.722257 3.143753 4.289447 1.101302 2.342670 2.982676 3.449533 4.826238 4.548952 2.158062 3.751974 2.575904 0.000000 4.604338 5.445287 5.374267 6.623263 5.004705 5.987584 6.750093 7.384704 6.439789 7.399882 7.452440 6.895974 7.758243 8.330803 3.343448 3.929899 2.205002 3.467941 3.455581 4.253410 4.940269 1.101566 2.884412 2.348532 2.758129 4.501872 3.718042 2.156286 4.287179 3.770512 1.775087 0.000000 4.621270 5.902311 5.005834 7.156849 6.098145 6.015395 6.405632 7.269466 7.421842 8.031390 6.591952 6.934261 7.221983 8.315375 3.356396 3.503791 3.935239 2.207135 2.781194 4.529749 3.766983 3.445995 4.936553 4.281352 1.100876 2.344074 2.882768 2.161479 2.508083 3.735409 4.293292 3.719146 0.000000 4.476847 5.803062 4.809518 6.934409 5.834714 6.223593 6.210931 7.194854 6.932177 7.880354 6.574403 6.474825 7.414758 8.175419 3.231776 3.960420 3.179995 2.207626 3.448088 4.815934 4.563043 2.680840 4.262053 3.156152 1.101283 2.986320 2.358893 2.151754 3.708361 4.291432 3.709492 2.489723 1.774196 0.000000 1.6272054 0.4280832 0.3999359 Grimme-D2 -0.0297361261 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 0 forward 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1113,.0324,-.0089;1.7187,-1.3277,-.1015;1.6705,1.1521,.051;3.205,-1.1454,.2971;1.2425,-2.0772,.5515;1.6412,-1.7188,-1.1306;3.1353,1.4174,.1004;3.8493,.1054,-.3156;3.2659,-1.077,1.3969;3.7743,-2.0418,.0029;3.4513,2.2489,-.5499;3.4235,1.7071,1.1258;3.8184,.0204,-1.4158;4.9139,.1519,-.0328;-.9291,.0028,-.0149;-1.1669,-.9919,-1.1811;-1.1301,-.5017,1.4383;-1.1331,1.5107,-.2824;-2.704,-.8481,-1.2259;-.8324,-2.0057,-.9155;-.6401,-.6937,-2.1008;-2.6718,-.5762,1.3942;-.6279,-1.4615,1.6314;-.7336,.2335,2.1545;-2.6761,1.5469,-.1461;-.7603,1.7709,-1.2847;-.5573,2.1086,.4441;-2.6961,.0452,.0059;-3.0789,-.3316,-2.1221;-3.2729,-1.7825,-1.1048;-3.0733,-1.6007,1.4098;-3.1979,.0112,2.1617;-3.2149,1.924,-1.0275;-3.0386,2.0827,.7432; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1113,.0324,-.0089;1.7187,-1.3277,-.1015;1.6705,1.1521,.051;3.205,-1.1454,.2971;1.2424,-2.0773,.5515;1.6412,-1.7188,-1.1306;3.1353,1.4174,.1004;3.8493,.1054,-.3156;3.2659,-1.077,1.3969;3.7743,-2.0418,.0029;3.4513,2.2489,-.5499;3.4235,1.7071,1.1258;3.8183,.0204,-1.4158;4.9139,.1519,-.0328;-.9291,.0028,-.0149;-1.1669,-.9919,-1.1811;-1.1301,-.5017,1.4383;-1.1331,1.5107,-.2824;-2.704,-.8482,-1.2259;-.8324,-2.0057,-.9155;-.6401,-.6937,-2.1008;-2.6718,-.5761,1.3942;-.6279,-1.4615,1.6314;-.7336,.2335,2.1545;-2.6761,1.5469,-.1461;-.7603,1.7709,-1.2847;-.5573,2.1086,.4441;-2.6961,.0452,.0059;-3.0789,-.3316,-2.1221;-3.2729,-1.7825,-1.1048;-3.0733,-1.6007,1.4098;-3.1979,.0112,2.1617;-3.215,1.924,-1.0275;-3.0386,2.0827,.7432; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0297596622 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.148,.0232,-.008;1.7274,-1.3435,-.1023;1.6803,1.1364,.0502;3.2178,-1.1576,.2968;1.2556,-2.0939,.5517;1.6524,-1.7337,-1.1313;3.1478,1.4048,.0997;3.8624,.0922,-.3158;3.2785,-1.0905,1.3965;3.7831,-2.0559,.0005;3.4655,2.2371,-.5484;3.4337,1.6941,1.1256;3.8322,.0067,-1.416;4.927,.1381,-.0322;-.9533,-.0104,-.0152;-1.1534,-1.007,-1.1836;-1.1165,-.5159,1.4405;-1.1197,1.4997,-.283;-2.6911,-.8633,-1.2287;-.818,-2.0201,-.9166;-.6241,-.7086,-2.1019;-2.6587,-.5906,1.3966;-.6124,-1.475,1.6324;-.718,.2199,2.155;-2.6633,1.5363,-.1468;-.7443,1.7576,-1.2849;-.5383,2.0926,.4434;-2.6595,.0317,.0052;-3.0678,-.3455,-2.1234;-3.2629,-1.7959,-1.1063;-3.0621,-1.6145,1.4103;-3.1878,-.003,2.162;-3.205,1.9109,-1.0274;-3.0276,2.0704,.7428; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0297709545 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1677,.0197,-.0073;1.7266,-1.3459,-.1026;1.6857,1.1381,.0495;3.2176,-1.1581,.2965;1.2507,-2.0914,.5537;1.6477,-1.734,-1.1318;3.1494,1.4085,.1;3.8616,.0927,-.3156;3.2775,-1.0917,1.3962;3.7832,-2.0556,-.0007;3.4687,2.2398,-.5481;3.4341,1.6959,1.1265;3.8325,.0076,-1.4157;4.9255,.1393,-.0305;-.9953,-.0095,-.0147;-1.1521,-1.0095,-1.1868;-1.1147,-.5172,1.4443;-1.1184,1.5047,-.2839;-2.6923,-.8654,-1.2315;-.8152,-2.0214,-.9169;-.6184,-.7094,-2.1018;-2.6595,-.592,1.3996;-.6072,-1.475,1.6328;-.7142,.2192,2.1569;-2.6627,1.5395,-.1476;-.7407,1.761,-1.285;-.5404,2.0956,.4439;-2.6452,.0295,.0052;-3.0701,-.3468,-2.1254;-3.2654,-1.7971,-1.1093;-3.0634,-1.6158,1.4138;-3.1905,-.0043,2.1636;-3.209,1.9121,-1.0264;-3.0294,2.0719,.7423; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0297692133 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1899,.0175,-.0066;1.7271,-1.3498,-.103;1.6939,1.137,.0483;3.2186,-1.1592,.2962;1.2467,-2.0888,.5564;1.6441,-1.736,-1.1322;3.1538,1.4138,.1006;3.8615,.0937,-.315;3.2774,-1.0939,1.3959;3.7865,-2.0548,-.002;3.474,2.2435,-.5486;3.4379,1.7001,1.1274;3.8324,.0096,-1.4151;4.9251,.1394,-.0297;-1.0374,-.0075,-.0141;-1.151,-1.0114,-1.1896;-1.1128,-.518,1.4479;-1.1175,1.5105,-.285;-2.6946,-.868,-1.2349;-.8125,-2.0218,-.9165;-.613,-.7085,-2.101;-2.6613,-.5941,1.4034;-.6025,-1.4752,1.6312;-.7108,.2184,2.1593;-2.6632,1.5424,-.1489;-.7371,1.7666,-1.2848;-.5465,2.1011,.4461;-2.6391,.0269,.0053;-3.0721,-.3488,-2.1285;-3.2667,-1.8006,-1.1148;-3.064,-1.6183,1.4199;-3.1924,-.0061,2.1669;-3.2125,1.9147,-1.026;-3.0302,2.0743,.7413; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0297392365 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2154,.0143,-.0059;1.7294,-1.3554,-.1035;1.7054,1.1364,.0468;3.2214,-1.1608,.2956;1.2452,-2.0879,.56;1.6417,-1.7413,-1.1322;3.1618,1.4203,.1015;3.8631,.0953,-.314;3.2789,-1.0975,1.3953;3.7925,-2.0537,-.0045;3.4832,2.2483,-.5492;3.4448,1.707,1.1284;3.8326,.0127,-1.4141;4.9272,.1377,-.03;-1.0751,-.005,-.0136;-1.1513,-1.0116,-1.191;-1.1126,-.5178,1.4502;-1.1188,1.5155,-.2859;-2.6985,-.8716,-1.239;-.8104,-2.0205,-.9151;-.6089,-.7054,-2.0988;-2.6646,-.5967,1.4081;-.5989,-1.4745,1.6269;-.7081,.2178,2.1609;-2.6663,1.5453,-.1507;-.7342,1.7731,-1.2835;-.5543,2.1055,.4497;-2.6426,.0244,.0055;-3.0754,-.3521,-2.1329;-3.2683,-1.806,-1.1229;-3.0651,-1.6218,1.4284;-3.1952,-.0091,2.1724;-3.2177,1.9187,-1.0264;-3.0327,2.078,.7395; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296694796 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2408,.011,-.0056;1.7351,-1.3626,-.1037;1.7208,1.1361,.045;3.2279,-1.1633,.2945;1.2479,-2.0875,.5657;1.6421,-1.7505,-1.131;3.1749,1.4272,.1028;3.8687,.0971,-.3125;3.2844,-1.1035,1.3944;3.8039,-2.0522,-.0085;3.4979,2.253,-.5502;3.4574,1.716,1.1292;3.835,.0169,-1.4127;4.934,.1337,-.0317;-1.1004,-.0018,-.0131;-1.1549,-1.0093,-1.1906;-1.1159,-.5163,1.4498;-1.1248,1.5188,-.2858;-2.7049,-.8755,-1.243;-.8105,-2.0165,-.9124;-.6088,-.6994,-2.0949;-2.6705,-.5993,1.4131;-.599,-1.4727,1.6192;-.7088,.2176,2.1609;-2.6739,1.5477,-.1532;-.735,1.7797,-1.2806;-.5662,2.1081,.4546;-2.6576,.0221,.0058;-3.0806,-.3568,-2.1379;-3.2704,-1.8136,-1.133;-3.0673,-1.6259,1.4389;-3.1992,-.013,2.1799;-3.2253,1.9231,-1.0283;-3.0398,2.0827,.7361; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0295925289 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2623,.009,-.0059;1.7445,-1.3677,-.1033;1.737,1.1351,.0435;3.2386,-1.1654,.2933;1.2575,-2.0888,.5697;1.6494,-1.7568,-1.1298;3.1903,1.4313,.1042;3.8794,.0982,-.3112;3.2956,-1.1084,1.3933;3.8166,-2.0521,-.0122;3.512,2.2552,-.5513;3.4712,1.7209,1.1305;3.8425,.0196,-1.4114;4.9458,.1301,-.034;-1.1212,.0008,-.0127;-1.1616,-1.0058,-1.1896;-1.1229,-.5145,1.4483;-1.135,1.5207,-.2848;-2.7129,-.8786,-1.2449;-.8139,-2.0116,-.9108;-.6161,-.6928,-2.0928;-2.6783,-.601,1.4163;-.6048,-1.4706,1.6137;-.7154,.2191,2.1592;-2.6853,1.549,-.1554;-.7439,1.7811,-1.2789;-.5768,2.1083,.4569;-2.6697,.0207,.006;-3.0881,-.3601,-2.14;-3.274,-1.8192,-1.1362;-3.0725,-1.6283,1.4433;-3.2048,-.0148,2.1844;-3.2336,1.9241,-1.0323;-3.0525,2.085,.7328; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294966766 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2784,.0076,-.0066;1.7562,-1.3707,-.1025;1.7537,1.1341,.0421;3.2518,-1.1676,.2918;1.268,-2.0871,.5752;1.6565,-1.7632,-1.1274;3.2065,1.4335,.1053;3.8929,.0984,-.3101;3.3102,-1.1143,1.3918;3.8309,-2.0523,-.0175;3.5298,2.2566,-.5507;3.4866,1.7242,1.1317;3.8553,.0219,-1.4104;4.9595,.1278,-.0336;-1.1337,.0035,-.0124;-1.1696,-1.0023,-1.189;-1.1314,-.5128,1.447;-1.1465,1.5227,-.2838;-2.722,-.8813,-1.2457;-.8171,-2.0067,-.9101;-.6233,-.6866,-2.0911;-2.6875,-.602,1.4185;-.6103,-1.4683,1.6084;-.7226,.2196,2.1587;-2.6981,1.5492,-.1573;-.7525,1.7857,-1.2764;-.5904,2.11,.4601;-2.6853,.0193,.0062;-3.0987,-.3648,-2.1415;-3.2795,-1.8245,-1.1391;-3.0799,-1.6301,1.4486;-3.2135,-.0166,2.1878;-3.2456,1.9232,-1.0356;-3.0683,2.0869,.7288; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0294181938 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2942,.0076,-.0073;1.7681,-1.3718,-.1016;1.7694,1.1316,.0411;3.2656,-1.1687,.2906;1.282,-2.0877,.5772;1.6685,-1.7647,-1.126;3.2215,1.4339,.1063;3.9074,.0979,-.3096;3.3264,-1.1173,1.3906;3.8434,-2.0534,-.0211;3.5439,2.2563,-.5502;3.5003,1.723,1.1331;3.871,.0222,-1.4099;4.974,.1266,-.0324;-1.1538,.0057,-.012;-1.1775,-.9994,-1.1893;-1.1402,-.5118,1.4466;-1.1582,1.525,-.2827;-2.7309,-.8834,-1.2452;-.8219,-2.0028,-.9115;-.6347,-.6806,-2.092;-2.6968,-.6024,1.4193;-.6191,-1.4671,1.6067;-.733,.221,2.1583;-2.7108,1.5491,-.1588;-.7651,1.7874,-1.2754;-.6046,2.1131,.462;-2.6919,.0185,.0063;-3.1096,-.3684,-2.1408;-3.2849,-1.8278,-1.1354;-3.0887,-1.6304,1.4483;-3.222,-.0162,2.1882;-3.2557,1.9202,-1.0396;-3.0843,2.0867,.7258; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0293060100 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3046,.0066,-.008;1.781,-1.3733,-.1005;1.7852,1.1316,.0399;3.2794,-1.1709,.2887;1.2941,-2.0854,.5828;1.6766,-1.7704,-1.1233;3.2374,1.4344,.107;3.9219,.0973,-.3087;3.3432,-1.1236,1.3887;3.8585,-2.0536,-.0272;3.5643,2.2568,-.5485;3.5169,1.7242,1.1339;3.8889,.0239,-1.4092;4.9881,.1246,-.0289;-1.1551,.008,-.0118;-1.186,-.9958,-1.189;-1.1497,-.5102,1.4454;-1.1701,1.5269,-.2815;-2.7404,-.8859,-1.2448;-.8252,-1.9982,-.9132;-.6435,-.6733,-2.0912;-2.7067,-.6027,1.4204;-.6261,-1.4653,1.6025;-.7413,.2206,2.1591;-2.7239,1.5482,-.1607;-.7737,1.7949,-1.272;-.6231,2.1177,.4666;-2.7112,.0175,.0065;-3.1233,-.3751,-2.1415;-3.2909,-1.8333,-1.1359;-3.0983,-1.6313,1.4537;-3.2325,-.0175,2.1904;-3.2695,1.9178,-1.0425;-3.1016,2.088,.7211; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0292370688 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3193,.0078,-.0085;1.7915,-1.3732,-.0992;1.7986,1.1285,.039;3.2926,-1.1716,.2869;1.3089,-2.0844,.5868;1.687,-1.7724,-1.1205;3.2506,1.4337,.1075;3.9362,.0966,-.3081;3.3612,-1.1282,1.3868;3.8695,-2.0543,-.0334;3.5781,2.2551,-.5478;3.5298,1.7214,1.1347;3.9083,.0237,-1.4088;5.0016,.1238,-.0246;-1.1809,.0099,-.0115;-1.1929,-.9932,-1.1904;-1.1578,-.51,1.4458;-1.1808,1.53,-.28;-2.7484,-.8883,-1.2437;-.8285,-1.9945,-.9169;-.6555,-.6659,-2.0932;-2.7153,-.6025,1.421;-.6359,-1.4656,1.6012;-.7511,.2207,2.1598;-2.7354,1.548,-.1625;-.785,1.7988,-1.2697;-.6351,2.119,.4696;-2.7104,.0167,.0064;-3.1356,-.3806,-2.14;-3.2948,-1.8369,-1.1293;-3.1079,-1.6303,1.4536;-3.2408,-.0155,2.1894;-3.2792,1.9127,-1.0471;-3.1184,2.0873,.7172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0291289489 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3281,.0068,-.0086;1.8045,-1.3738,-.0981;1.8134,1.1289,.0381;3.3062,-1.1736,.2848;1.3222,-2.0844,.5894;1.697,-1.7735,-1.1192;3.2652,1.4334,.108;3.9508,.0959,-.3073;3.3783,-1.1332,1.3846;3.8818,-2.0556,-.0396;3.5935,2.2553,-.5468;3.5436,1.7204,1.1359;3.9278,.0245,-1.4082;5.0153,.1231,-.0196;-1.1781,.0116,-.0113;-1.2013,-.989,-1.1908;-1.1676,-.5092,1.4446;-1.1922,1.531,-.2782;-2.7576,-.8912,-1.242;-.8301,-1.9896,-.9222;-.6681,-.6564,-2.0947;-2.7253,-.6018,1.4214;-.6454,-1.4653,1.5994;-.7605,.2202,2.1602;-2.7478,1.5471,-.1644;-.7964,1.802,-1.2678;-.6486,2.1221,.4722;-2.7307,.0163,.0064;-3.1502,-.3888,-2.1392;-3.2993,-1.8424,-1.1226;-3.1191,-1.6295,1.4555;-3.2501,-.0136,2.1897;-3.2886,1.9094,-1.0522;-3.1362,2.0879,.7123; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0290483678 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3425,.0076,-.0085;1.8158,-1.3739,-.0977;1.8282,1.1264,.0371;3.3199,-1.1748,.2833;1.3323,-2.0825,.591;1.7048,-1.7746,-1.1181;3.2798,1.4333,.1087;3.9656,.0952,-.3065;3.3904,-1.1368,1.3831;3.8937,-2.0571,-.0427;3.6078,2.2552,-.546;3.5559,1.7213,1.1367;3.9415,.0255,-1.4074;5.0294,.1219,-.0178;-1.2001,.0137,-.0109;-1.2087,-.9859,-1.1922;-1.1764,-.5092,1.4446;-1.2031,1.5338,-.2769;-2.7664,-.8947,-1.2409;-.8311,-1.9847,-.9258;-.6773,-.6485,-2.0952;-2.735,-.6013,1.4226;-.653,-1.4653,1.5957;-.7669,.2184,2.1606;-2.7595,1.5469,-.1666;-.8032,1.8059,-1.2646;-.6622,2.1244,.4756;-2.7346,.0152,.0064;-3.1619,-.3966,-2.139;-3.3029,-1.8483,-1.1194;-3.1282,-1.6289,1.4596;-3.2579,-.0121,2.1913;-3.2983,1.9085,-1.0555;-3.1487,2.0887,.7088; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0289464387 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3541,.0079,-.0087;1.8293,-1.3738,-.0974;1.8449,1.1256,.0365;3.334,-1.1759,.2825;1.3452,-2.0818,.5915;1.7164,-1.7745,-1.1176;3.296,1.433,.1093;3.981,.0942,-.3063;3.4043,-1.1383,1.3824;3.9065,-2.0588,-.0438;3.6231,2.2547,-.546;3.5708,1.7209,1.1376;3.9552,.0252,-1.4072;5.0449,.1201,-.0185;-1.2071,.0152,-.0108;-1.2177,-.9826,-1.1923;-1.1869,-.5091,1.4433;-1.2155,1.535,-.2753;-2.7758,-.8976,-1.2396;-.8349,-1.9799,-.9271;-.6885,-.6428,-2.0957;-2.7456,-.6005,1.4233;-.6635,-1.4658,1.5917;-.7754,.2167,2.1602;-2.7726,1.5464,-.1683;-.8135,1.8081,-1.2619;-.6753,2.1252,.4785;-2.7498,.0146,.0063;-3.173,-.4018,-2.1382;-3.3082,-1.8531,-1.1163;-3.1388,-1.628,1.4619;-3.2664,-.0096,2.192;-3.3094,1.9073,-1.0587;-3.163,2.0884,.7064; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0288469070 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3672,.0087,-.0088;1.8423,-1.3734,-.0974;1.8616,1.124,.0358;3.348,-1.1766,.2817;1.3577,-2.081,.5919;1.7277,-1.7742,-1.1174;3.3123,1.4328,.1097;3.9963,.0932,-.3062;3.4187,-1.1401,1.3817;3.9191,-2.0601,-.0458;3.6396,2.2546,-.5452;3.5862,1.72,1.1384;3.9713,.025,-1.4072;5.0597,.1185,-.017;-1.2225,.0169,-.0104;-1.2263,-.98,-1.193;-1.1969,-.5092,1.443;-1.2271,1.5369,-.274;-2.7853,-.9004,-1.2387;-.8386,-1.976,-.9297;-.6991,-.6365,-2.0963;-2.7563,-.5999,1.4242;-.6738,-1.4664,1.5891;-.784,.2149,2.1608;-2.7851,1.5459,-.1698;-.8237,1.811,-1.2598;-.689,2.1273,.4811;-2.7592,.0136,.0062;-3.1852,-.4077,-2.1379;-3.3141,-1.8575,-1.1131;-3.1502,-1.627,1.4647;-3.2758,-.0075,2.1925;-3.3202,1.9053,-1.0618;-3.1782,2.0884,.7034; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0287385565 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3785,.0099,-.0088;1.8556,-1.3726,-.0973;1.8786,1.1229,.0354;3.3621,-1.1775,.2808;1.3712,-2.0802,.5921;1.7398,-1.7735,-1.1171;3.3289,1.4323,.1099;4.0122,.092,-.3061;3.4335,-1.1419,1.3808;3.9321,-2.0612,-.0474;3.6566,2.2536,-.5454;3.6029,1.7194,1.1386;3.9881,.0244,-1.4071;5.0753,.1164,-.0157;-1.2318,.0181,-.01;-1.2353,-.9771,-1.1934;-1.2075,-.5095,1.4424;-1.2394,1.5382,-.2723;-2.795,-.903,-1.2375;-.8438,-1.9723,-.9325;-.7109,-.6303,-2.097;-2.7672,-.599,1.4248;-.6851,-1.4676,1.5861;-.7933,.2127,2.1614;-2.7981,1.5451,-.1718;-.8337,1.8149,-1.2566;-.7066,2.1299,.4857;-2.7712,.013,.0061;-3.1981,-.4137,-2.1371;-3.3198,-1.862,-1.1089;-3.1622,-1.6256,1.4673;-3.2851,-.0047,2.1927;-3.3313,1.9025,-1.0658;-3.194,2.0883,.6997; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0286318662 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3915,.0112,-.0088;1.8684,-1.3718,-.0971;1.8955,1.122,.035;3.3758,-1.1783,.28;1.3831,-2.0787,.5926;1.7514,-1.7727,-1.1168;3.3456,1.4322,.1101;4.0277,.0908,-.3058;3.448,-1.1439,1.38;3.9442,-2.0626,-.0495;3.6738,2.253,-.5455;3.6193,1.7189,1.1388;4.0051,.0238,-1.4069;5.0902,.1143,-.0138;-1.2455,.0194,-.0097;-1.2442,-.9747,-1.1942;-1.2177,-.5102,1.442;-1.2511,1.5399,-.2707;-2.8047,-.9058,-1.2364;-.8482,-1.9689,-.9358;-.7224,-.6241,-2.0978;-2.778,-.5984,1.4256;-.695,-1.4688,1.5826;-.8021,.2101,2.1621;-2.8104,1.5446,-.1736;-.8445,1.8176,-1.2543;-.7181,2.131,.4875;-2.782,.0122,.006;-3.2112,-.4202,-2.1365;-3.3258,-1.8664,-1.105;-3.1746,-1.6243,1.4703;-3.2944,-.0021,2.193;-3.3417,1.9,-1.0695;-3.21,2.0885,.6959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0285217624 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4043,.0129,-.0087;1.8813,-1.3707,-.0972;1.9123,1.1218,.0349;3.3895,-1.1792,.2792;1.396,-2.0775,.5925;1.7632,-1.7714,-1.1169;3.3623,1.4317,.11;4.0433,.0893,-.3056;3.4623,-1.1459,1.3791;3.9568,-2.0639,-.0512;3.6911,2.2518,-.5462;3.6366,1.7187,1.1386;4.0217,.0229,-1.4067;5.1056,.1117,-.0124;-1.2563,.0203,-.0094;-1.2535,-.972,-1.1947;-1.2284,-.5108,1.4413;-1.2631,1.5409,-.269;-2.8145,-.9086,-1.235;-.8521,-1.9648,-.9389;-.7348,-.6173,-2.0986;-2.7889,-.5975,1.4262;-.7072,-1.4704,1.5797;-.8114,.2076,2.1625;-2.823,1.5438,-.1755;-.8544,1.8208,-1.2512;-.734,2.1322,.4922;-2.7934,.0116,.0059;-3.2242,-.4267,-2.1357;-3.3315,-1.871,-1.1004;-3.187,-1.6227,1.473;-3.3036,.0009,2.1932;-3.352,1.8975,-1.0735;-3.2254,2.0886,.6921; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0284100165 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4179,.0144,-.0085;1.8939,-1.3696,-.0973;1.9292,1.1217,.0347;3.4029,-1.1801,.2784;1.4081,-2.0761,.5924;1.7746,-1.7698,-1.1171;3.3791,1.4315,.1101;4.0586,.088,-.3054;3.4762,-1.1479,1.3783;3.9686,-2.0654,-.0531;3.7086,2.251,-.5464;3.6534,1.7182,1.1387;4.0384,.022,-1.4065;5.1205,.1092,-.0107;-1.2693,.0213,-.0091;-1.2625,-.9696,-1.1956;-1.2388,-.5117,1.4409;-1.2745,1.5423,-.2673;-2.8242,-.9116,-1.2339;-.8562,-1.9611,-.9425;-.7467,-.6108,-2.0995;-2.7999,-.5966,1.4272;-.7187,-1.4724,1.5767;-.8199,.2045,2.1632;-2.835,1.5432,-.1774;-.8641,1.8235,-1.2483;-.7468,2.133,.4951;-2.8046,.0107,.0058;-3.2374,-.4336,-2.1351;-3.3374,-1.8756,-1.0961;-3.1997,-1.621,1.4763;-3.313,.0041,2.1935;-3.362,1.895,-1.0774;-3.241,2.0888,.688; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0282979272 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4301,.0169,-.0084;1.9064,-1.368,-.0972;1.9462,1.1219,.0346;3.4163,-1.181,.2776;1.4199,-2.0737,.5929;1.7859,-1.7683,-1.1168;3.3963,1.4308,.11;4.0744,.0863,-.3053;3.4906,-1.15,1.3775;3.9805,-2.0669,-.0549;3.7265,2.2495,-.5472;3.6714,1.7178,1.1383;4.0553,.0208,-1.4064;5.136,.1061,-.0094;-1.2797,.022,-.0088;-1.2719,-.967,-1.1964;-1.2495,-.513,1.4401;-1.2865,1.5431,-.2653;-2.8341,-.9146,-1.2323;-.8606,-1.9572,-.9463;-.7597,-.6039,-2.1006;-2.8109,-.5955,1.4278;-.7303,-1.4747,1.5728;-.8289,.201,2.1637;-2.8476,1.5424,-.1796;-.8735,1.8267,-1.2446;-.7621,2.1335,.5001;-2.8156,.0101,.0057;-3.2509,-.4407,-2.134;-3.3431,-1.8803,-1.0909;-3.2129,-1.619,1.4792;-3.3218,.0077,2.1935;-3.372,1.892,-1.0819;-3.2569,2.089,.6836; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0281838183 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4428,.0193,-.0081;1.9185,-1.3661,-.0972;1.9638,1.1217,.0344;3.4291,-1.1818,.277;1.4313,-2.0716,.5925;1.7967,-1.7657,-1.117;3.4137,1.4306,.1099;4.0897,.0845,-.3051;3.5039,-1.1518,1.3768;3.9914,-2.0686,-.0564;3.7447,2.2485,-.5478;3.6891,1.7173,1.1381;4.0718,.0195,-1.4063;5.1509,.1028,-.0079;-1.2921,.023,-.0084;-1.281,-.9644,-1.1975;-1.2598,-.5143,1.4397;-1.298,1.5445,-.2632;-2.8438,-.9179,-1.231;-.8646,-1.9534,-.9505;-.7721,-.5972,-2.1019;-2.8217,-.5946,1.4287;-.7419,-1.4771,1.5695;-.8371,.1972,2.1645;-2.8596,1.5414,-.182;-.8824,1.8304,-1.2407;-.7776,2.135,.5047;-2.8267,.009,.0056;-3.2645,-.448,-2.133;-3.3486,-1.8853,-1.0861;-3.2258,-1.6171,1.4829;-3.3306,.0113,2.1938;-3.3816,1.8886,-1.0866;-3.2729,2.089,.6788; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0280681079 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4551,.0222,-.0076;1.9307,-1.3641,-.0974;1.9812,1.1224,.0345;3.442,-1.1827,.2762;1.4433,-2.0697,.5921;1.8079,-1.7632,-1.1173;3.4312,1.43,.1096;4.1051,.0825,-.3052;3.5173,-1.1536,1.3761;4.0026,-2.0703,-.0579;3.7631,2.2469,-.5489;3.7076,1.717,1.1375;4.0881,.0179,-1.4063;5.1661,.0991,-.007;-1.3027,.0232,-.008;-1.2903,-.962,-1.1985;-1.2706,-.516,1.4391;-1.31,1.5451,-.2607;-2.8534,-.921,-1.2293;-.8689,-1.9496,-.955;-.7853,-.59,-2.1031;-2.8327,-.5931,1.4294;-.7551,-1.4804,1.5663;-.8455,.1929,2.165;-2.8721,1.5405,-.1847;-.8912,1.8335,-1.2362;-.7938,2.1353,.5104;-2.8373,.0084,.0055;-3.278,-.4556,-2.1318;-3.354,-1.89,-1.0804;-3.2394,-1.6145,1.4861;-3.3393,.0157,2.1937;-3.3909,1.8849,-1.0922;-3.2894,2.0894,.6733; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0279515826 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4677,.0251,-.007;1.9425,-1.3618,-.0979;1.9989,1.1225,.0347;3.4543,-1.1834,.2755;1.4546,-2.0679,.5904;1.8189,-1.7592,-1.1183;3.4488,1.4296,.1095;4.1204,.0806,-.3052;3.5299,-1.1551,1.3753;4.0128,-2.0722,-.0591;3.7814,2.2456,-.5497;3.7259,1.7163,1.1372;4.1044,.0163,-1.4064;5.1811,.0954,-.0059;-1.3145,.0242,-.0076;-1.2994,-.9592,-1.1997;-1.2812,-.5175,1.4387;-1.3212,1.5465,-.2583;-2.8631,-.9247,-1.2278;-.8727,-1.9455,-.9595;-.798,-.583,-2.1045;-2.8438,-.5918,1.4306;-.7679,-1.4836,1.5629;-.8535,.1884,2.1661;-2.8837,1.539,-.1875;-.8993,1.8376,-1.2316;-.809,2.1363,.5157;-2.8485,.007,.0054;-3.2919,-.4637,-2.1306;-3.3588,-1.8956,-1.0753;-3.253,-1.612,1.4906;-3.3481,.0204,2.1937;-3.3996,1.8808,-1.0977;-3.3055,2.0893,.6675; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0278363782 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4795,.0289,-.0064;1.9541,-1.359,-.098;2.0165,1.1238,.0351;3.4667,-1.1843,.2746;1.4649,-2.0646,.5903;1.8293,-1.756,-1.1185;3.4667,1.4289,.1092;4.1358,.0783,-.3054;3.5433,-1.157,1.3744;4.0232,-2.0741,-.0609;3.8006,2.2438,-.5508;3.7453,1.7158,1.1365;4.1206,.0144,-1.4066;5.1963,.091,-.0052;-1.3247,.0237,-.007;-1.3086,-.9572,-1.2008;-1.2919,-.5201,1.4381;-1.3331,1.5466,-.2554;-2.8726,-.9279,-1.2259;-.8771,-1.9423,-.9649;-.8114,-.5758,-2.1058;-2.8549,-.5899,1.4312;-.7815,-1.488,1.5595;-.8614,.1827,2.1668;-2.8962,1.5384,-.1905;-.9078,1.8401,-1.2265;-.8244,2.1352,.522;-2.8588,.0067,.0051;-3.3054,-.4719,-2.1293;-3.3641,-1.9002,-1.0687;-3.2677,-1.6084,1.494;-3.3562,.0259,2.1934;-3.4081,1.877,-1.1043;-3.3226,2.0903,.661; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0277215821 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4923,.0328,-.0057;1.965,-1.356,-.0985;2.0348,1.1245,.0355;3.4781,-1.1851,.2741;1.4745,-2.0618,.5885;1.8392,-1.7511,-1.1195;3.485,1.4285,.109;4.1507,.0758,-.3056;3.5547,-1.1582,1.3739;4.032,-2.0763,-.0616;3.8197,2.2422,-.5518;3.7645,1.715,1.1361;4.1359,.0122,-1.4068;5.2109,.0861,-.0045;-1.3366,.0251,-.007;-1.3178,-.9541,-1.2023;-1.3025,-.5218,1.4374;-1.3436,1.5481,-.253;-2.8825,-.9322,-1.2244;-.8808,-1.9377,-.9697;-.8246,-.5686,-2.1076;-2.866,-.5886,1.4327;-.7943,-1.4915,1.5547;-.869,.1775,2.1677;-2.907,1.5363,-.1934;-.9149,1.8449,-1.2216;-.8393,2.1362,.5276;-2.8699,.0046,.0051;-3.3201,-.4808,-2.1277;-3.3684,-1.9068,-1.0632;-3.2815,-1.6058,1.4996;-3.3643,.0312,2.1935;-3.4159,1.8723,-1.1097;-3.3381,2.0895,.655; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0276103188 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5038,.038,-.0049;1.9753,-1.352,-.0981;2.0526,1.1273,.0359;3.4894,-1.1861,.273;1.4834,-2.0566,.5893;1.8476,-1.7472,-1.119;3.5035,1.4277,.1087;4.1657,.0731,-.3059;3.5675,-1.1606,1.3729;4.0406,-2.0787,-.064;3.8403,2.2401,-.5528;3.7849,1.714,1.1353;4.1516,.01,-1.4072;5.2258,.0804,-.0043;-1.3461,.023,-.0061;-1.3272,-.9531,-1.2034;-1.3128,-.526,1.4367;-1.3556,1.5471,-.2495;-2.8916,-.9352,-1.2223;-.8857,-1.9357,-.9757;-.8383,-.5621,-2.1088;-2.8764,-.5861,1.433;-.8086,-1.4981,1.5508;-.8754,.1695,2.1684;-2.9196,1.5362,-.1972;-.9224,1.8463,-1.2154;-.8552,2.1333,.5353;-2.8797,.0052,.0045;-3.3329,-.4892,-2.1265;-3.3742,-1.9103,-1.0561;-3.2971,-1.601,1.5025;-3.3711,.0377,2.193;-3.4232,1.8685,-1.118;-3.3558,2.0918,.6471; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0297135236 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.101,.0149,-.0104;1.7364,-1.3386,-.1013;1.6871,1.141,.0511;3.2186,-1.1599,.2967;1.2557,-2.0873,.5507;1.6563,-1.7306,-1.1305;3.1492,1.4033,.1003;3.8626,.0919,-.3161;3.2798,-1.0902,1.3967;3.7919,-2.0544,.0046;3.4636,2.2341,-.5519;3.4397,1.6935,1.1253;3.8309,.0074,-1.4162;4.9272,.139,-.034;-.8784,-.0107,-.0154;-1.154,-1.0034,-1.1793;-1.1174,-.5141,1.4355;-1.1201,1.4951,-.2824;-2.6905,-.8597,-1.2237;-.8204,-2.018,-.915;-.6297,-.7055,-2.1003;-2.6585,-.5884,1.391;-.6171,-1.4746,1.6297;-.7227,.2204,2.1534;-2.6625,1.5309,-.1461;-.75,1.7575,-1.2851;-.5498,2.0978,.4442;-2.7063,.0319,.0059;-3.0635,-.3444,-2.1214;-3.2566,-1.7959,-1.1039;-3.0581,-1.6136,1.4086;-3.1817,-.0013,2.1608;-3.1985,1.9103,-1.0283;-3.0232,2.0684,.743; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296930496 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0798,.0117,-.0114;1.7399,-1.3365,-.1009;1.6898,1.1423,.0515;3.219,-1.1606,.2968;1.2559,-2.0841,.5503;1.6577,-1.7289,-1.1302;3.1498,1.4026,.1006;3.8627,.0917,-.3162;3.2804,-1.09,1.3967;3.795,-2.0538,.006;3.4623,2.2328,-.5535;3.4419,1.6932,1.1252;3.8304,.0078,-1.4163;4.9271,.1396,-.0347;-.8411,-.0108,-.0155;-1.1538,-1.0016,-1.177;-1.1173,-.5131,1.4329;-1.1199,1.4926,-.2821;-2.69,-.8575,-1.2208;-.8215,-2.0172,-.9145;-.6322,-.7042,-2.0998;-2.6583,-.5872,1.3877;-.6193,-1.4746,1.6289;-.7248,.2205,2.153;-2.6619,1.5277,-.1458;-.7526,1.7578,-1.2851;-.5558,2.1005,.4444;-2.7322,.032,.0063;-3.0608,-.3441,-2.1206;-3.2525,-1.7962,-1.1029;-3.0555,-1.6133,1.408;-3.1778,-.0005,2.1604;-3.1947,1.9102,-1.0287;-3.0205,2.0675,.743; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296741356 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0602,.0096,-.0122;1.7424,-1.3346,-.1006;1.6915,1.1425,.0517;3.2192,-1.161,.2969;1.2564,-2.0812,.5499;1.6588,-1.727,-1.1299;3.1502,1.4019,.1009;3.8628,.0914,-.3164;3.2809,-1.0899,1.3968;3.7967,-2.0534,.007;3.4606,2.2315,-.555;3.4434,1.6928,1.125;3.8299,.0081,-1.4164;4.9271,.1404,-.0354;-.8041,-.0108,-.0157;-1.153,-.9996,-1.1745;-1.1167,-.5121,1.43;-1.1192,1.49,-.2817;-2.6893,-.8551,-1.2176;-.8226,-2.0167,-.9144;-.6347,-.7036,-2.0998;-2.6578,-.5857,1.384;-.6214,-1.4747,1.6288;-.7269,.2202,2.1531;-2.6609,1.524,-.1454;-.755,1.7588,-1.285;-.5618,2.104,.4443;-2.7598,.0319,.0067;-3.0577,-.3441,-2.1199;-3.2477,-1.7968,-1.1024;-3.0524,-1.613,1.4078;-3.1732,.0001,2.1603;-3.1902,1.9104,-1.0292;-3.0173,2.0667,.7428; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296575810 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0416,.0082,-.0129;1.7443,-1.3327,-.1004;1.6923,1.1419,.052;3.2194,-1.161,.297;1.2572,-2.0789,.5496;1.6599,-1.7252,-1.1296;3.1504,1.4009,.1011;3.863,.0911,-.3167;3.2815,-1.0897,1.3969;3.7974,-2.053,.0077;3.4583,2.2301,-.5564;3.4444,1.6925,1.1248;3.8295,.0084,-1.4165;4.9272,.1411,-.0361;-.7676,-.0108,-.0158;-1.1518,-.9972,-1.1717;-1.1156,-.5109,1.4267;-1.1181,1.487,-.2813;-2.6884,-.8524,-1.2139;-.8238,-2.0163,-.9146;-.6374,-.7035,-2.1002;-2.657,-.5841,1.3798;-.6239,-1.4748,1.6294;-.7289,.2196,2.1536;-2.6595,1.5199,-.145;-.7574,1.7602,-1.2848;-.5678,2.1079,.444;-2.7885,.0318,.0072;-3.0542,-.3442,-2.1191;-3.2421,-1.7975,-1.1023;-3.0488,-1.6126,1.4078;-3.1678,.0004,2.1605;-3.1849,1.9108,-1.0295;-3.0136,2.0661,.7424; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296447919 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0239,.0077,-.0136;1.7454,-1.3306,-.1002;1.6922,1.1406,.0522;3.2195,-1.1607,.2972;1.2583,-2.0771,.5493;1.6611,-1.7233,-1.1293;3.1504,1.3995,.1014;3.8633,.0908,-.3169;3.2822,-1.0894,1.397;3.7973,-2.0528,.0081;3.4556,2.2287,-.5577;3.4449,1.692,1.1246;3.829,.0085,-1.4167;4.9275,.1416,-.0369;-.7317,-.0108,-.016;-1.15,-.9945,-1.1684;-1.1141,-.5096,1.4229;-1.1166,1.4835,-.2808;-2.6872,-.8495,-1.2099;-.8253,-2.0158,-.9152;-.6406,-.7039,-2.1009;-2.656,-.5823,1.3753;-.6268,-1.4749,1.6305;-.7312,.2188,2.1543;-2.6579,1.5153,-.1446;-.7598,1.7619,-1.2845;-.5742,2.1123,.4435;-2.818,.0316,.0076;-3.0502,-.3444,-2.1182;-3.2356,-1.7984,-1.1024;-3.0447,-1.6121,1.4078;-3.1616,.0005,2.1608;-3.1789,1.9113,-1.0297;-3.0093,2.0653,.7418; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296368825 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0072,.0077,-.0142;1.746,-1.3283,-.1;1.6913,1.1386,.0525;3.2194,-1.1602,.2975;1.2597,-2.0758,.5489;1.6623,-1.7212,-1.1291;3.1501,1.3978,.1016;3.8637,.0905,-.3172;3.2828,-1.089,1.3972;3.7965,-2.0528,.0083;3.4523,2.227,-.5588;3.445,1.6914,1.1244;3.8286,.0085,-1.4169;4.928,.1421,-.0378;-.6967,-.0106,-.0162;-1.1475,-.9914,-1.1647;-1.112,-.5081,1.4186;-1.1146,1.4795,-.2802;-2.6857,-.8463,-1.2056;-.827,-2.0152,-.9159;-.6443,-.7046,-2.1018;-2.6548,-.5805,1.3703;-.6303,-1.4751,1.632;-.7337,.2178,2.1551;-2.656,1.5103,-.1441;-.7624,1.7637,-1.284;-.581,2.117,.4428;-2.8483,.0314,.0081;-3.0456,-.3448,-2.1172;-3.2281,-1.7994,-1.1029;-3.0399,-1.6114,1.408;-3.1544,.0005,2.1612;-3.1719,1.9121,-1.0299;-3.0042,2.0646,.741; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296577577 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9692,.0096,-.0158;1.7438,-1.319,-.0992;1.6838,1.1299,.0539;3.218,-1.1565,.2986;1.2641,-2.0733,.5465;1.6657,-1.7117,-1.1288;3.1456,1.3891,.1017;3.8655,.0889,-.3187;3.2848,-1.0858,1.3982;3.7882,-2.0531,.0087;3.4371,2.2201,-.5615;3.4415,1.6869,1.123;3.8276,.0068,-1.4182;4.9301,.1432,-.0414;-.604,-.0089,-.0171;-1.1351,-.9776,-1.1488;-1.1009,-.5016,1.4001;-1.1041,1.4622,-.2774;-2.6797,-.8347,-1.1891;-.8314,-2.0106,-.9161;-.6579,-.7066,-2.1044;-2.6497,-.5736,1.3519;-.6433,-1.4753,1.636;-.741,.2149,2.155;-2.649,1.4907,-.1426;-.7695,1.7672,-1.2813;-.6023,2.13,.4405;-2.947,.0308,.0095;-3.0262,-.3466,-2.1134;-3.1966,-1.8041,-1.1069;-3.0198,-1.6094,1.4091;-3.1245,-.0013,2.1644;-3.1428,1.9161,-1.0303;-2.9828,2.0618,.7378; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0296861129 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9644,.0099,-.0163;1.7422,-1.315,-.0988;1.6806,1.1272,.0548;3.2167,-1.1546,.2992;1.2643,-2.0717,.5452;1.6662,-1.7066,-1.1291;3.1423,1.3847,.1015;3.8661,.088,-.3196;3.2848,-1.0834,1.3987;3.7833,-2.0536,.0095;3.4297,2.2169,-.5619;3.4387,1.6837,1.1224;3.8275,.0053,-1.419;4.9306,.1438,-.0426;-.5814,-.0078,-.0174;-1.129,-.9707,-1.141;-1.0955,-.4983,1.3909;-1.0989,1.4537,-.276;-2.6772,-.8302,-1.1823;-.8311,-2.0064,-.9134;-.662,-.7052,-2.1032;-2.6475,-.5709,1.3443;-.6471,-1.4745,1.6343;-.7422,.2149,2.1521;-2.6463,1.4823,-.142;-.7705,1.7656,-1.2799;-.6089,2.1318,.4402;-2.9835,.0306,.01;-3.0169,-.3474,-2.1119;-3.1821,-1.8066,-1.1095;-3.0104,-1.6088,1.4096;-3.1109,-.0028,2.1664;-3.1295,1.9183,-1.0305;-2.9728,2.0606,.7364; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0297279646 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9649,.0096,-.0167;1.741,-1.3109,-.0986;1.6781,1.1254,.0562;3.215,-1.1526,.3;1.2631,-2.0692,.5435;1.6664,-1.7008,-1.1296;3.1382,1.3797,.1011;3.8662,.0866,-.321;3.2837,-1.0796,1.3993;3.7776,-2.0544,.0117;3.4221,2.2134,-.5619;3.4353,1.6791,1.1216;3.8276,.0029,-1.4203;4.9305,.1447,-.0436;-.5653,-.0063,-.0178;-1.1222,-.9619,-1.1314;-1.0896,-.4941,1.3795;-1.0934,1.4434,-.2744;-2.6745,-.8255,-1.175;-.8285,-1.9995,-.9077;-.6647,-.7009,-2.0992;-2.6455,-.5681,1.3364;-.6493,-1.4724,1.6283;-.7416,.2161,2.1459;-2.6439,1.473,-.1414;-.7699,1.7609,-1.2779;-.6142,2.1299,.4408;-3.0203,.0302,.0106;-3.0063,-.3484,-2.1104;-3.1659,-1.8096,-1.1128;-2.9994,-1.6086,1.41;-3.0961,-.0051,2.169;-3.115,1.9208,-1.0306;-2.9619,2.059,.7351; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0297811367 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9685,.0093,-.017;1.7407,-1.3072,-.099;1.6769,1.1252,.0586;3.2128,-1.1509,.3015;1.2609,-2.0663,.5409;1.6674,-1.6954,-1.1307;3.1345,1.3746,.1005;3.8654,.0843,-.3234;3.2802,-1.0731,1.4005;3.7723,-2.0559,.0176;3.4164,2.2102,-.5609;3.4331,1.6725,1.121;3.8269,-.0012,-1.4226;4.9293,.1448,-.0452;-.5534,-.0043,-.0181;-1.1156,-.9506,-1.1196;-1.0841,-.4883,1.3654;-1.0886,1.4311,-.2725;-2.6723,-.8212,-1.1675;-.8229,-1.989,-.8987;-.6653,-.692,-2.0912;-2.6442,-.5657,1.3284;-.6495,-1.4682,1.6168;-.7393,.2189,2.1358;-2.6426,1.4631,-.1408;-.7678,1.7528,-1.2755;-.6172,2.1229,.4423;-3.0548,.0293,.0111;-2.9956,-.3496,-2.1086;-3.1493,-1.8129,-1.1161;-2.9877,-1.6091,1.4098;-3.0824,-.0086,2.1714;-3.1019,1.9221,-1.0303;-2.9518,2.0564,.7339; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298291895 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.974,.013,-.0161;1.7407,-1.3037,-.1017;1.6813,1.1282,.0667;3.2082,-1.1503,.3081;1.2543,-2.0649,.5308;1.6738,-1.6858,-1.1364;3.1393,1.3682,.0989;3.862,.0758,-.331;3.2678,-1.0558,1.4066;3.7664,-2.0615,.041;3.4203,2.2043,-.5623;3.4471,1.6616,1.1181;3.8112,-.015,-1.4294;4.9288,.1349,-.0638;-.5468,.0019,-.0182;-1.1092,-.9368,-1.1119;-1.0815,-.4799,1.3549;-1.0908,1.426,-.2714;-2.6697,-.8216,-1.1618;-.8109,-1.9744,-.8951;-.6658,-.6748,-2.0858;-2.6438,-.5681,1.3221;-.6455,-1.4586,1.6079;-.7425,.227,2.1283;-2.6478,1.4524,-.1407;-.7724,1.7522,-1.2739;-.6282,2.1239,.4442;-3.0747,.0246,.0115;-2.9908,-.3558,-2.1062;-3.1298,-1.8218,-1.116;-2.9739,-1.6157,1.4068;-3.0762,-.018,2.1722;-3.1002,1.9163,-1.0305;-2.9526,2.0489,.7329; 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def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298638135 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9661,.0348,-.0095;1.7266,-1.2938,-.0893;1.6975,1.1385,.0718;3.1954,-1.1592,.3214;1.231,-2.0464,.5466;1.6598,-1.6829,-1.1211;3.1626,1.3537,.0794;3.8613,.045,-.3427;3.2584,-1.0467,1.4179;3.737,-2.0848,.0704;3.4473,2.1701,-.6057;3.4987,1.6637,1.0844;3.7896,-.0647,-1.4381;4.9338,.0887,-.097;-.5371,.0264,-.0144;-1.0941,-.912,-1.1165;-1.081,-.4555,1.3594;-1.1104,1.4433,-.2649;-2.6574,-.828,-1.1678;-.7717,-1.9442,-.9146;-.6542,-.6223,-2.0838;-2.6398,-.5974,1.311;-.6104,-1.4101,1.6402;-.7805,.282,2.1205;-2.6718,1.4376,-.1322;-.8007,1.7802,-1.2661;-.6643,2.145,.4542;-3.0719,.0027,.008;-2.9883,-.3676,-2.1118;-3.0954,-1.837,-1.125;-2.9284,-1.6601,1.3622;-3.106,-.0902,2.1702;-3.1402,1.8981,-1.0154;-2.992,2.0174,.7472; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298666741 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9795,.038,-.0073;1.7209,-1.2924,-.0811;1.7011,1.1421,.0678;3.1909,-1.1614,.3222;1.2222,-2.0317,.5676;1.6399,-1.6894,-1.108;3.1647,1.3543,.0705;3.8603,.04,-.3436;3.2567,-1.0475,1.4184;3.726,-2.09,.0698;3.4449,2.1635,-.6239;3.5018,1.6708,1.0722;3.8003,-.0737,-1.439;4.9295,.0836,-.0859;-.5542,.028,-.0125;-1.0911,-.9087,-1.1187;-1.0813,-.4488,1.363;-1.1103,1.4439,-.2608;-2.6519,-.8276,-1.1737;-.7649,-1.9429,-.9265;-.6494,-.6092,-2.0828;-2.6353,-.6095,1.3088;-.5978,-1.3927,1.6621;-.7931,.3055,2.1131;-2.6697,1.439,-.1283;-.8007,1.784,-1.2612;-.6588,2.1394,.4612;-3.079,-.0009,.007;-2.9782,-.3614,-2.116;-3.0909,-1.8355,-1.1347;-2.9068,-1.6776,1.339;-3.1139,-.1221,2.173;-3.1354,1.903,-1.0119;-2.9905,2.0153,.7538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298947750 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9729,.0415,-.0054;1.7179,-1.2901,-.0744;1.7005,1.1453,.0547;3.1875,-1.159,.3295;1.2182,-2.0331,.5688;1.6434,-1.6845,-1.1035;3.1653,1.3539,.0632;3.8581,.0376,-.346;3.2524,-1.0365,1.425;3.7258,-2.0881,.0842;3.4542,2.1679,-.6214;3.4941,1.6649,1.0699;3.7917,-.0786,-1.4412;4.9289,.0834,-.0934;-.5448,.0293,-.0096;-1.0874,-.9117,-1.1135;-1.0821,-.4594,1.3618;-1.1125,1.4446,-.2603;-2.6473,-.8183,-1.1809;-.7836,-1.9475,-.9006;-.6339,-.6394,-2.0792;-2.6374,-.6119,1.3063;-.6125,-1.4146,1.6388;-.7846,.2721,2.1296;-2.6711,1.4372,-.1206;-.8089,1.7763,-1.2654;-.6586,2.1515,.4518;-3.0739,-.0018,.0061;-2.9605,-.3391,-2.1213;-3.0942,-1.8249,-1.1609;-2.9244,-1.6734,1.3548;-3.1003,-.1069,2.1679;-3.1377,1.9118,-.9986;-2.9798,2.0119,.7666; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298774093 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.977,.0378,-.0054;1.7281,-1.2912,-.0809;1.7014,1.1439,.0554;3.1936,-1.1548,.334;1.2289,-2.0518,.5414;1.6722,-1.6688,-1.1182;3.1662,1.3548,.0709;3.8572,.0411,-.348;3.2541,-1.0256,1.4288;3.7389,-2.0814,.0961;3.4615,2.1777,-.6003;3.4902,1.65,1.0848;3.7709,-.0742,-1.4422;4.9327,.0885,-.1151;-.5515,.0293,-.0115;-1.0912,-.9166,-1.1115;-1.0812,-.4718,1.355;-1.1121,1.4441,-.2623;-2.6511,-.8204,-1.1789;-.7846,-1.9497,-.883;-.637,-.6548,-2.0809;-2.6405,-.5974,1.3117;-.6301,-1.4485,1.5957;-.7559,.2302,2.1387;-2.6705,1.4399,-.122;-.8094,1.7702,-1.2701;-.6542,2.1484,.4454;-3.0793,.0002,.0045;-2.9736,-.3418,-2.116;-3.103,-1.8221,-1.1495;-2.9546,-1.6507,1.388;-3.0929,-.0577,2.1582;-3.1417,1.9083,-.9991;-2.989,2.0091,.7641; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298745677 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9733,.0374,-.0104;1.7232,-1.2913,-.0808;1.6958,1.1437,.0563;3.1907,-1.154,.3303;1.2245,-2.0406,.555;1.6575,-1.6801,-1.1127;3.1597,1.3572,.0694;3.8573,.045,-.3437;3.2506,-1.03,1.4256;3.7346,-2.0804,.0882;3.4481,2.1768,-.6094;3.4845,1.6631,1.0797;3.789,-.0687,-1.4385;4.928,.094,-.0931;-.5443,.0215,-.0109;-1.0927,-.9134,-1.1184;-1.0812,-.4786,1.3562;-1.105,1.4399,-.2547;-2.6538,-.8233,-1.1726;-.7798,-1.9498,-.9147;-.6507,-.6326,-2.0877;-2.6412,-.5924,1.3135;-.6326,-1.4522,1.6075;-.758,.2285,2.1357;-2.6644,1.4403,-.131;-.7856,1.7767,-1.253;-.6588,2.1403,.4689;-3.0727,.0041,.0065;-2.9809,-.3552,-2.1138;-3.0939,-1.8331,-1.137;-2.9548,-1.645,1.3871;-3.0845,-.0564,2.1677;-3.1171,1.9092,-1.0194;-2.9818,2.0245,.7468; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298156907 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9705,.0273,-.0043;1.728,-1.2985,-.073;1.6982,1.1329,.0515;3.197,-1.1571,.3266;1.2354,-2.0402,.5781;1.6467,-1.7014,-1.0988;3.1577,1.3608,.0602;3.8641,.0474,-.338;3.2625,-1.0442,1.4227;3.7419,-2.0795,.0731;3.4374,2.1708,-.6339;3.4824,1.6875,1.0637;3.8187,-.0677,-1.4344;4.93,.101,-.0653;-.5502,.0261,-.0125;-1.0928,-.9028,-1.1254;-1.0808,-.4701,1.3569;-1.1064,1.4461,-.2457;-2.6558,-.8267,-1.1724;-.768,-1.9379,-.9395;-.6555,-.6006,-2.0906;-2.639,-.5994,1.3122;-.6218,-1.4339,1.6211;-.7675,.25,2.1287;-2.6674,1.4422,-.1337;-.778,1.8004,-1.2363;-.6604,2.1287,.492;-3.0801,.0052,.0068;-2.9927,-.3674,-2.1146;-3.0959,-1.8335,-1.1249;-2.9422,-1.6563,1.3703;-3.0957,-.0827,2.1691;-3.1189,1.8962,-1.0283;-2.9982,2.0322,.7349; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298398339 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9767,.038,-.0096;1.7229,-1.2936,-.0682;1.697,1.1458,.0448;3.1924,-1.1562,.3382;1.2258,-2.0344,.5795;1.653,-1.696,-1.0947;3.1626,1.3557,.0512;3.8626,.0382,-.3411;3.2559,-1.0303,1.4334;3.7339,-2.0846,.0968;3.4489,2.1622,-.6438;3.4892,1.6825,1.054;3.8059,-.0872,-1.436;4.9314,.0898,-.0802;-.5436,.0263,-.0087;-1.0918,-.8992,-1.1258;-1.0846,-.4757,1.357;-1.1087,1.4459,-.24;-2.6538,-.8234,-1.1746;-.7679,-1.9349,-.9401;-.654,-.5972,-2.091;-2.642,-.6042,1.3076;-.6284,-1.4426,1.6184;-.7719,.2404,2.1328;-2.6699,1.4384,-.1279;-.7861,1.8001,-1.2316;-.6669,2.135,.4965;-3.0743,.0008,.0053;-2.9897,-.3613,-2.1156;-3.0876,-1.8346,-1.1312;-2.9439,-1.6612,1.3625;-3.0963,-.0873,2.1668;-3.121,1.8995,-1.0204;-2.9998,2.0214,.7456; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298737054 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9641,.0399,-.0042;1.7263,-1.288,-.0682;1.7084,1.138,.0403;3.1881,-1.1498,.3499;1.2153,-2.0335,.5628;1.6652,-1.6753,-1.1009;3.1677,1.358,.0486;3.857,.034,-.3486;3.2357,-.9937,1.4438;3.7298,-2.0865,.1423;3.4634,2.1635,-.6442;3.4994,1.6721,1.0535;3.7694,-.1033,-1.4407;4.9321,.0802,-.1163;-.5517,.031,-.0085;-1.0862,-.9003,-1.123;-1.0797,-.4834,1.3544;-1.1093,1.4476,-.2425;-2.6486,-.8211,-1.1807;-.7703,-1.9358,-.9221;-.6399,-.6143,-2.0883;-2.6409,-.6049,1.309;-.6335,-1.4613,1.5936;-.7598,.2119,2.1464;-2.6697,1.4387,-.1219;-.7919,1.7909,-1.2389;-.6684,2.1444,.4863;-3.0802,-.0022,.0035;-2.9722,-.3457,-2.1203;-3.0843,-1.8326,-1.1598;-2.951,-1.6598,1.3761;-3.0904,-.0778,2.1651;-3.1284,1.9188,-1.0004;-2.9877,2.009,.7656; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298934847 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9818,.0381,-.0051;1.724,-1.2928,-.0705;1.6923,1.1506,.0455;3.1874,-1.1468,.3542;1.222,-2.0444,.5591;1.6712,-1.6782,-1.1048;3.1636,1.352,.0482;3.8538,.0336,-.3515;3.2288,-.9808,1.4455;3.7354,-2.0805,.1552;3.4534,2.1643,-.6391;3.4945,1.6676,1.0542;3.762,-.1007,-1.4427;4.9297,.0824,-.1237;-.5401,.0284,-.0094;-1.0887,-.9072,-1.1186;-1.0816,-.4876,1.3518;-1.1132,1.4449,-.2484;-2.6476,-.8143,-1.1842;-.7802,-1.9422,-.9035;-.6345,-.6348,-2.0847;-2.6414,-.6014,1.3093;-.634,-1.4679,1.5765;-.7514,.2001,2.1457;-2.6713,1.439,-.1155;-.8043,1.7826,-1.2512;-.6548,2.1432,.4669;-3.0721,.0006,.0031;-2.9599,-.3258,-2.1205;-3.0991,-1.8171,-1.1715;-2.9568,-1.6542,1.3862;-3.0881,-.0621,2.1586;-3.1369,1.9205,-.9884;-2.9828,2.0039,.7771; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 -0.0298823642 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9694,.037,-.0119;1.7272,-1.2919,-.0661;1.7012,1.141,.0445;3.1903,-1.1455,.3504;1.2296,-2.0382,.575;1.6669,-1.6942,-1.0935;3.1616,1.3596,.0491;3.8563,.0398,-.3467;3.2429,-.9954,1.4421;3.7393,-2.0737,.1337;3.4434,2.1696,-.6438;3.4895,1.6798,1.0537;3.7837,-.0909,-1.4393;4.9275,.0934,-.1005;-.5472,.022,-.01;-1.0909,-.9156,-1.1158;-1.081,-.4882,1.3522;-1.1083,1.4401,-.2544;-2.6498,-.8041,-1.1873;-.8003,-1.9539,-.8886;-.6295,-.6602,-2.0832;-2.6417,-.6034,1.3081;-.6311,-1.4648,1.5894;-.757,.2095,2.1395;-2.6658,1.4415,-.1094;-.8146,1.7652,-1.2655;-.6412,2.1471,.4492;-3.0758,.0029,.005;-2.9536,-.3004,-2.1186;-3.1142,-1.8031,-1.1871;-2.9565,-1.6563,1.3798;-3.0891,-.0675,2.1601;-3.1356,1.9264,-.979;-2.9716,2.0053,.7858; 1 open 1 0 1 -544.572961795109 -544.638496005635 -0.065534210526 -544.708067425538 -0.069571419904 -544.726312216082 -0.018244790544 -544.729191586013 -0.002879369930 -544.731431814537 -0.002240228524 -544.732480029092 -0.001048214556 -544.732910974872 -0.000430945780 -544.733156581817 -0.000245606944 -544.733327424999 -0.000170843182 -544.733484062357 -0.000156637358 -544.733584082954 -0.000100020596 -544.733639544295 -0.000055461341 -544.733677326132 -0.000037781838 -544.733682242654 -0.000004916521 -544.733682972122 -0.000000729468 -544.733748426664 -0.000065454542 -544.733748948904 -0.000000522240 -544.733748959267 -0.000000010363 -544.733748961909 -0.000000002642 -544.733748962452 -0.000000000543 -544.733748962603 -0.000000000151 -544.733748962627 -0.000000000024 -544.733748962632 -0.000000000005 -544.733748962634 -0.000000000003 -544.733748963 25 0.1332 5.380451049133e+02 -3.096419432756e+03 1.094599412553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.1332 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 1.85D-01 1.85D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.70D-02 6.79D-02. 99 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.93D-03 1.17D-02. 99 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.81D-05 7.70D-04. 99 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.29D-07 9.55D-05. 99 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.97D-09 6.35D-06. 99 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.89D-11 5.65D-07. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.44D-13 4.18D-08. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.93D-15 3.98D-09. 1 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 3.08D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-15 Solved reduced A of dimension 751 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 234.652 26.657 173.014 1.121 1.799 140.743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C H H C C H H H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.07890 0.02476 0.17837 -0.01089 -0.00175 -0.00116 0.00926 0.01180 0.00017 0.00032 0.00123 0.00060 -0.00026 0.00119 0.00164 -0.03917 -0.04130 -0.04776 0.01495 -0.00001 -0.00020 0.01459 -0.00023 0.00002 0.01216 -0.00002 -0.00032 -0.07610 -0.00066 -0.00097 -0.00067 -0.00089 -0.00091 -0.00059 -44.34925 13.91997 100.26146 -6.11952 -3.91052 -2.60299 5.20596 6.63252 0.38912 0.71294 2.74722 1.34087 -0.58611 2.66249 0.92198 -22.01524 -23.21451 -26.84353 8.40380 -0.02499 -0.44070 8.20267 -0.50419 0.04626 6.83776 -0.05447 -0.72038 -42.77652 -1.48526 -2.17044 -1.50733 -1.99564 -2.04362 -1.31513 -15.82491 4.96699 35.77578 -2.18360 -1.39537 -0.92881 1.85762 2.36665 0.13885 0.25440 0.98028 0.47846 -0.20914 0.95004 0.32899 -7.85558 -8.28351 -9.57844 2.99868 -0.00892 -0.15725 2.92692 -0.17991 0.01651 2.43988 -0.01944 -0.25705 -15.26373 -0.52998 -0.77447 -0.53785 -0.71209 -0.72922 -0.46927 -14.79332 4.64320 33.44362 -2.04125 -1.30441 -0.86826 1.73652 2.21237 0.12980 0.23781 0.91637 0.44727 -0.19551 0.88811 0.30754 -7.34349 -7.74353 -8.95404 2.80321 -0.00834 -0.14700 2.73612 -0.16818 0.01543 2.28083 -0.01817 -0.24029 -14.26871 -0.49543 -0.72398 -0.50279 -0.66567 -0.68168 -0.43868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.143832 -0.006674 0.008089 -0.009216 -0.000227 -0.001623 0.030112 -0.002334 -0.000914 -0.000736 0.003807 0.003255 -0.000948 0.001852 0.087033 -0.002880 -0.003591 0.001306 0.001491 0.000328 -0.000302 0.001567 -0.000143 0.000303 0.000996 0.002504 0.007573 -0.276243 0.001453 0.001451 0.001439 0.001569 0.001917 0.002020 0.122880 0.020271 0.078924 0.006539 0.000053 0.000110 -0.015593 0.012033 0.001783 0.000741 -0.001178 -0.003251 -0.000370 -0.000561 -0.042533 -0.000154 0.010449 -0.007823 -0.000439 -0.001134 0.001491 -0.000055 -0.000474 0.000604 -0.001111 -0.002184 -0.005024 0.138332 0.001667 -0.001386 -0.000546 0.001795 -0.002749 -0.003489 0.020952 -0.013596 -0.087013 0.002676 0.000175 0.001513 -0.014518 -0.009699 -0.000869 -0.000005 -0.002629 -0.000004 0.001318 -0.001290 -0.044500 0.003034 -0.006858 0.006517 -0.001052 0.000806 -0.001189 -0.001512 0.000617 -0.000906 0.000115 -0.000320 -0.002549 0.137910 -0.003120 -0.000064 -0.000893 -0.003363 0.000832 0.001470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.004519 -0.015738 -0.217528 -0.001735 0.001480 0.000825 -0.008093 -0.015649 -0.000462 0.000205 0.003495 0.000297 -0.001758 -0.000811 0.001241 0.010821 0.004388 -0.006147 -0.001669 0.001877 0.000705 -0.000555 0.001725 0.000635 0.004150 -0.001400 -0.003607 0.000793 -0.000192 -0.000467 -0.000139 -0.000068 0.000950 0.000758 0.000236 -0.001696 -0.014428 -0.004295 -0.001341 0.000838 0.000385 -0.003953 -0.000344 0.000030 -0.003277 0.004196 -0.000717 0.000729 -0.002387 0.008201 -0.012937 0.007300 -0.001482 0.000639 0.002066 0.002344 -0.001057 -0.002698 -0.000497 0.003728 -0.001225 0.004424 -0.000530 -0.000658 0.000599 0.000648 0.000025 -0.000191 0.005198 0.002838 0.012168 -0.000219 -0.000620 0.000295 -0.001222 0.005662 -0.000933 -0.000269 -0.001554 0.001389 0.001796 0.000603 -0.000057 -0.010578 0.006347 0.009775 -0.000654 0.000190 0.000584 0.000455 0.000591 -0.001980 0.000146 0.001493 0.000047 0.000102 -0.001354 -0.002452 0.002741 0.000493 0.001980 -0.001418 0.9999 0.017 -0.002 0.0028 -0.0507 0.9987 -0.0169 0.9986 0.0507 -0.1439 0.0207 0.1232 -19.311 2.776 16.535 -6.891 0.991 5.9 -6.442 0.926 5.515 1 C 13 0.6916 0.2599 0.6739 -0.5895 -0.3361 0.7346 -0.4174 0.9052 0.0792 -0.0142 -0.0135 0.0278 -1.911 -1.816 3.727 -0.682 -0.648 1.33 -0.637 -0.606 1.243 2 C 13 0.7623 0.6463 0.0348 0.0076 -0.0628 0.998 -0.6472 0.7605 0.0528 -0.177 -0.0879 0.2649 -23.751 -11.794 35.545 -8.475 -4.208 12.683 -7.922 -3.934 11.857 3 C 13 0.9475 0.0988 0.3042 -0.2922 -0.1189 0.9489 -0.1299 0.988 0.0838 -0.0108 0.004 0.0067 -1.446 0.54 0.906 -0.516 0.193 0.323 -0.482 0.18 0.302 4 C 13 0.7827 -0.498 0.3733 0.0664 0.6632 0.7455 0.6188 0.5587 -0.5521 -0.0018 -5.0E-4 0.0023 -0.965 -0.265 1.23 -0.344 -0.095 0.439 -0.322 -0.088 0.41 5 H 1 0.927 -0.3235 -0.1895 0.241 0.9014 -0.3597 0.2872 0.2878 0.9136 -0.0021 2.0E-4 0.0019 -1.111 0.114 0.997 -0.396 0.041 0.356 -0.371 0.038 0.333 6 H 1 0.1534 0.9183 0.3651 -0.0736 -0.3578 0.9309 0.9854 -0.1696 0.0128 -0.0174 -0.0141 0.0315 -2.339 -1.889 4.228 -0.835 -0.674 1.509 -0.78 -0.63 1.41 7 C 13 0.8459 0.4955 0.1974 -0.0617 -0.2767 0.959 -0.5298 0.8233 0.2035 -0.0124 -0.0111 0.0235 -1.667 -1.487 3.154 -0.595 -0.53 1.125 -0.556 -0.496 1.052 8 C 13 0.6201 0.2913 0.7285 0.7764 -0.0943 -0.6232 -0.1128 0.952 -0.2846 -0.0015 -6.0E-4 0.0021 -0.819 -0.31 1.129 -0.292 -0.111 0.403 -0.273 -0.103 0.377 9 H 1 0.9845 -0.1497 -0.0918 0.1312 0.2794 0.9512 0.1168 0.9484 -0.2947 -8.0E-4 -1.0E-4 9.0E-4 -0.411 -0.043 0.454 -0.147 -0.015 0.162 -0.137 -0.014 0.151 10 H 1 0.361 0.0649 0.9303 -0.4179 0.903 0.0992 0.8337 0.4246 -0.3531 -0.004 -0.003 0.007 -2.139 -1.583 3.722 -0.763 -0.565 1.328 -0.713 -0.528 1.241 11 H 1 0.2826 0.7842 -0.5524 -0.5081 0.6108 0.6073 0.8137 0.109 0.571 -0.0041 -0.0021 0.0062 -2.199 -1.13 3.329 -0.785 -0.403 1.188 -0.734 -0.377 1.11 12 H 1 0.678 0.7069 -0.2016 0.6307 -0.4186 0.6534 -0.3775 0.5702 0.7297 -0.0026 -5.0E-4 0.0031 -1.37 -0.28 1.65 -0.489 -0.1 0.589 -0.457 -0.093 0.55 13 H 1 -0.2687 -0.5205 0.8104 0.1189 0.817 0.5642 0.9559 -0.2479 0.1577 -0.0019 -3.0E-4 0.0022 -1.024 -0.14 1.164 -0.365 -0.05 0.415 -0.342 -0.047 0.388 14 H 1 0.018 0.0172 0.9997 -0.0099 0.9998 -0.017 0.9998 0.0096 -0.0181 -0.0445 -0.0425 0.0871 -5.977 -5.709 11.686 -2.133 -2.037 4.17 -1.994 -1.904 3.898 15 C 13 0.6211 -0.6045 -0.4988 0.7735 0.3701 0.5146 0.1265 0.7054 -0.6974 -0.02 0.0078 0.0122 -2.684 1.04 1.643 -0.958 0.371 0.586 -0.895 0.347 0.548 16 C 13 0.6356 -0.2429 0.7328 0.7718 0.176 -0.6111 0.0195 0.954 0.2993 -0.0202 0.0077 0.0125 -2.708 1.027 1.681 -0.966 0.366 0.6 -0.903 0.343 0.561 17 C 13 0.4397 0.7735 -0.4564 0.8098 -0.5612 -0.1709 0.3883 0.2944 0.8732 -0.0171 0.004 0.0131 -2.292 0.54 1.752 -0.818 0.193 0.625 -0.765 0.18 0.585 18 C 13 0.4722 0.563 0.6782 0.1207 0.7209 -0.6825 0.8732 -0.4041 -0.2725 -0.0026 -1.0E-4 0.0027 -0.353 -0.013 0.366 -0.126 -0.005 0.131 -0.118 -0.004 0.122 19 C 13 -0.5715 0.8181 0.0648 -0.3651 -0.3242 0.8727 0.7349 0.4751 0.484 -0.0024 5.0E-4 0.002 -1.297 0.25 1.047 -0.463 0.089 0.374 -0.433 0.083 0.349 20 H 1 -0.6281 -0.0027 0.7781 -0.5696 0.6829 -0.4574 0.5301 0.7305 0.4304 -0.0029 5.0E-4 0.0023 -1.525 0.273 1.252 -0.544 0.097 0.447 -0.509 0.091 0.418 21 H 1 -0.472 -0.2259 0.8522 -0.0229 0.9694 0.2443 0.8813 -0.0958 0.4627 -0.0029 1.0E-4 0.0029 -0.393 0.01 0.383 -0.14 0.003 0.137 -0.131 0.003 0.128 22 C 13 -0.6548 0.669 -0.3518 0.1663 0.5815 0.7963 0.7373 0.4629 -0.492 -0.0025 8.0E-4 0.0016 -1.32 0.442 0.878 -0.471 0.158 0.313 -0.44 0.147 0.293 23 H 1 0.5214 0.3079 0.7958 -0.6066 0.7897 0.092 0.6001 0.5307 -0.5985 -0.0034 -1.0E-4 0.0036 -1.835 -0.061 1.897 -0.655 -0.022 0.677 -0.612 -0.02 0.633 24 H 1 -0.6139 0.7839 -0.0933 7.0E-4 0.1188 0.9929 0.7894 0.6095 -0.0735 -0.0044 1.0E-4 0.0042 -0.588 0.018 0.57 -0.21 0.006 0.203 -0.196 0.006 0.19 25 C 13 0.4513 0.6438 -0.6179 -0.3317 0.7639 0.5535 0.8284 -0.0448 0.5583 -0.0046 -5.0E-4 0.0051 -2.453 -0.264 2.717 -0.875 -0.094 0.969 -0.818 -0.088 0.906 26 H 1 0.2627 0.9616 0.08 0.0818 -0.1048 0.9911 0.9614 -0.2538 -0.1062 -0.006 -0.0027 0.0087 -3.204 -1.417 4.621 -1.143 -0.505 1.649 -1.069 -0.473 1.541 27 H 1 0.9999 -0.0019 -0.0107 0.0098 -0.262 0.965 0.0046 0.9651 0.262 -0.2763 0.1379 0.1384 -37.076 18.509 18.567 -13.23 6.604 6.625 -12.367 6.174 6.193 28 C 13 0.1117 0.254 0.9607 0.989 0.0656 -0.1323 -0.0967 0.965 -0.2439 -0.0035 0.0015 0.002 -1.889 0.806 1.083 -0.674 0.288 0.386 -0.63 0.269 0.361 29 H 1 0.1576 0.7795 0.6063 0.842 -0.4268 0.3299 -0.516 -0.4585 0.7236 -0.0034 0.0014 0.002 -1.807 0.763 1.045 -0.645 0.272 0.373 -0.603 0.254 0.349 30 H 1 -0.1069 -0.6761 0.729 0.9041 -0.3712 -0.2116 0.4136 0.6365 0.651 -0.0035 0.0014 0.0022 -1.879 0.723 1.156 -0.671 0.258 0.413 -0.627 0.241 0.386 31 H 1 -0.1277 -0.0937 0.9874 0.9912 0.0222 0.1303 -0.0341 0.9953 0.0901 -0.0035 0.0017 0.0018 -1.864 0.882 0.983 -0.665 0.315 0.351 -0.622 0.294 0.328 32 H 1 -0.1503 0.9081 -0.3909 -0.548 0.2526 0.7975 0.8229 0.334 0.4596 -0.0038 0.0014 0.0023 -2.005 0.769 1.236 -0.716 0.274 0.441 -0.669 0.257 0.412 33 H 1 -5.11914396e-01 -5.41371640e-01 -2.54880997e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000000168 0.000000920 -0.000000800 -0.000000162 0.000000383 -0.000001263 -0.000000425 -0.000000588 -0.000001230 0.000000571 0.000000508 -0.000002995 0.000000669 0.000000052 -0.000001024 -0.000000603 0.000000195 -0.000001356 -0.000000241 0.000000735 -0.000002642 0.000000310 0.000000563 -0.000002750 0.000001244 0.000000412 -0.000002319 0.000000329 0.000000334 -0.000002983 -0.000000793 0.000000265 -0.000002437 0.000000670 0.000000317 -0.000002590 -0.000001155 0.000000528 -0.000002792 -0.000000501 0.000000547 -0.000003986 0.000000171 -0.000000273 0.000000840 -0.000000534 -0.000000193 0.000001217 0.000001097 -0.000000228 0.000001094 -0.000000622 -0.000000257 0.000000809 -0.000001145 0.000000131 0.000001968 -0.000000461 -0.000000191 0.000000681 -0.000001582 0.000000081 0.000000310 0.000001513 -0.000000159 0.000001780 0.000001497 -0.000000135 0.000000426 0.000001641 -0.000000202 0.000000611 -0.000000615 -0.000000689 0.000001813 -0.000001213 -0.000000033 0.000000811 0.000000262 0.000000059 0.000000693 -0.000000169 -0.000000419 0.000002106 -0.000001636 -0.000000427 0.000002585 -0.000000605 -0.000000396 0.000002610 0.000001252 -0.000000582 0.000002456 0.000001593 -0.000000474 0.000002693 -0.000000821 -0.000000483 0.000002902 0.000000295 -0.000000304 0.000002763 0.000003986 0.000001326 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -544.545523065696 -544.619902582012 -0.074379516316 -544.700787762861 -0.080885180849 -544.723770324359 -0.022982561498 -544.727799037640 -0.004028713281 -544.731141003519 -0.003341965879 -544.732785560476 -0.001644556957 -544.733467144778 -0.000681584302 -544.734030530976 -0.000563386199 -544.734470691153 -0.000440160177 -544.734804076343 -0.000333385189 -544.734948251267 -0.000144174924 -544.735106708001 -0.000158456734 -544.735203153859 -0.000096445858 -544.735216299777 -0.000013145918 -544.735217612813 -0.000001313037 -544.735286498064 -0.000068885251 -544.735287151891 -0.000000653827 -544.735287181556 -0.000000029665 -544.735287194054 -0.000000012498 -544.735287202230 -0.000000008176 -544.735287208401 -0.000000006171 -544.735287216649 -0.000000008248 -544.735287223182 -0.000000006533 -544.735287236859 -0.000000013678 -544.735287255374 -0.000000018515 -544.735287261942 -0.000000006568 -544.735287262856 -0.000000000914 -544.735287262948 -0.000000000092 -544.735287262975 -0.000000000027 -544.735287262957 0.000000000019 -544.735287263 31 0.0000 5.381302605123e+02 -3.097195293596e+03 1.094950565360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.525082433886 -544.607393520312 -0.082311086426 -544.700880984856 -0.093487464544 -544.725694211385 -0.024813226528 -544.730234918351 -0.004540706967 -544.733816920273 -0.003582001922 -544.735262810244 -0.001445889971 -544.736000772127 -0.000737961882 -544.736592458855 -0.000591686729 -544.737058809202 -0.000466350347 -544.737434878020 -0.000376068818 -544.737652069869 -0.000217191850 -544.737787353682 -0.000135283813 -544.737824324398 -0.000036970716 -544.737826458015 -0.000002133616 -544.737889111223 -0.000062653208 -544.737889636138 -0.000000524915 -544.737889644274 -0.000000008136 -544.737889651263 -0.000000006988 -544.737889651907 -0.000000000645 -544.737889652188 -0.000000000280 -544.737889652270 -0.000000000082 -544.737889652330 -0.000000000060 -544.737889652379 -0.000000000050 -544.737889652425 -0.000000000046 -544.737889652486 -0.000000000061 -544.737889652549 -0.000000000063 -544.737889652572 -0.000000000023 -544.737889652575 -0.000000000003 -544.737889652573 0.000000000003 -544.737889653 30 -0.0000 5.381843274647e+02 -3.096777118440e+03 1.094724587687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.506157398492 -544.596910268681 -0.090752870189 -544.704566090571 -0.107655821890 -544.728896568733 -0.024330478162 -544.733471205088 -0.004574636355 -544.736785748056 -0.003314542968 -544.738011117872 -0.001225369816 -544.738733945821 -0.000722827949 -544.739374176030 -0.000640230209 -544.739814107052 -0.000439931022 -544.740193253100 -0.000379146048 -544.740376817564 -0.000183564463 -544.740453818110 -0.000077000546 -544.740461864600 -0.000008046490 -544.740462206410 -0.000000341810 -544.740528823823 -0.000066617413 -544.740529397741 -0.000000573918 -544.740529409466 -0.000000011725 -544.740529413074 -0.000000003608 -544.740529413888 -0.000000000814 -544.740529414114 -0.000000000227 -544.740529414202 -0.000000000088 -544.740529414234 -0.000000000032 -544.740529414251 -0.000000000017 -544.740529414270 -0.000000000019 -544.740529414288 -0.000000000018 -544.740529414304 -0.000000000016 -544.740529414316 -0.000000000012 -544.740529414314 0.000000000003 -544.740529414 29 0.0000 5.382382708672e+02 -3.095634135732e+03 1.094138125835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.492873827425 -544.590274686009 -0.097400858584 -544.708921176284 -0.118646490276 -544.731845090897 -0.022923914612 -544.736184359597 -0.004339268701 -544.739108618110 -0.002924258513 -544.740200554451 -0.001091936341 -544.740886608467 -0.000686054017 -544.741567633112 -0.000681024645 -544.742012844681 -0.000445211569 -544.742383465926 -0.000370621245 -544.742538763689 -0.000155297763 -544.742581271394 -0.000042507706 -544.742583874017 -0.000002602623 -544.742654653294 -0.000070779277 -544.742655228694 -0.000000575399 -544.742655233874 -0.000000005180 -544.742655252454 -0.000000018581 -544.742655254497 -0.000000002043 -544.742655255508 -0.000000001010 -544.742655256051 -0.000000000543 -544.742655256376 -0.000000000325 -544.742655256554 -0.000000000178 -544.742655256744 -0.000000000190 -544.742655256924 -0.000000000180 -544.742655257058 -0.000000000134 -544.742655257078 -0.000000000020 -544.742655257086 -0.000000000008 -544.742655257 28 0.0000 5.382659565629e+02 -3.093446479709e+03 1.093039633126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.480755770326 -544.584192339973 -0.103436569647 -544.711965306917 -0.127772966945 -544.734131510127 -0.022166203209 -544.738294244184 -0.004162734058 -544.740985685253 -0.002691441068 -544.741960904132 -0.000975218879 -544.742564805454 -0.000603901322 -544.743237033745 -0.000672228291 -544.743661095065 -0.000424061320 -544.744012208772 -0.000351113706 -544.744152121722 -0.000139912951 -544.744187738704 -0.000035616981 -544.744190524278 -0.000002785575 -544.744259900000 -0.000069375722 -544.744260527002 -0.000000627002 -544.744260544515 -0.000000017513 -544.744260554283 -0.000000009768 -544.744260556182 -0.000000001899 -544.744260557349 -0.000000001167 -544.744260558096 -0.000000000747 -544.744260558614 -0.000000000517 -544.744260558922 -0.000000000308 -544.744260559254 -0.000000000332 -544.744260559553 -0.000000000299 -544.744260559692 -0.000000000139 -544.744260559723 -0.000000000031 -544.744260559717 0.000000000007 -544.744260560 28 0.0000 5.382508790754e+02 -3.090005657112e+03 1.091332658404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.472174825653 -544.580180138512 -0.108005312859 -544.714586161800 -0.134406023288 -544.735991745326 -0.021405583525 -544.739993200997 -0.004001455672 -544.742506070556 -0.002512869559 -544.743399286034 -0.000893215478 -544.743940442854 -0.000541156820 -544.744599603295 -0.000659160441 -544.745005366223 -0.000405762928 -544.745337608133 -0.000332241910 -544.745469857275 -0.000132249142 -544.745500472445 -0.000030615170 -544.745502970845 -0.000002498400 -544.745576278343 -0.000073307498 -544.745576945860 -0.000000667518 -544.745576947355 -0.000000001495 -544.745576982437 -0.000000035082 -544.745576985798 -0.000000003360 -544.745576987446 -0.000000001648 -544.745576988170 -0.000000000724 -544.745576988467 -0.000000000297 -544.745576988641 -0.000000000174 -544.745576988806 -0.000000000164 -544.745576988949 -0.000000000143 -544.745576989067 -0.000000000118 -544.745576989085 -0.000000000018 -544.745576989092 -0.000000000007 -544.745576989 28 0.0000 5.382533294431e+02 -3.086787707252e+03 1.089724492963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.463648204056 -544.575957154681 -0.112308950625 -544.716670177787 -0.140713023106 -544.737625687664 -0.020955509877 -544.741543974950 -0.003918287286 -544.743972815882 -0.002428840932 -544.744809374980 -0.000836559098 -544.745221569002 -0.000412194022 -544.745792867266 -0.000571298264 -544.746156772003 -0.000363904737 -544.746477325080 -0.000320553077 -544.746610504671 -0.000133179591 -544.746645498177 -0.000034993506 -544.746648465442 -0.000002967265 -544.746726459487 -0.000077994045 -544.746727097089 -0.000000637602 -544.746727105513 -0.000000008424 -544.746727122281 -0.000000016768 -544.746727125102 -0.000000002820 -544.746727126363 -0.000000001262 -544.746727127123 -0.000000000759 -544.746727127446 -0.000000000323 -544.746727127626 -0.000000000180 -544.746727127855 -0.000000000229 -544.746727128054 -0.000000000198 -544.746727128165 -0.000000000111 -544.746727128186 -0.000000000021 -544.746727128180 0.000000000006 -544.746727128 28 0.0000 5.382218865781e+02 -3.083067401668e+03 1.087882755173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.460288838185 -544.575079337972 -0.114790499788 -544.718852694897 -0.143773356925 -544.738989529466 -0.020136834569 -544.742731370695 -0.003741841228 -544.744999933447 -0.002268562752 -544.745802165203 -0.000802231757 -544.746224466319 -0.000422301116 -544.746831053637 -0.000606587318 -544.747213087616 -0.000382033979 -544.747533517163 -0.000320429547 -544.747654072619 -0.000120555456 -544.747681028126 -0.000026955507 -544.747683134064 -0.000002105939 -544.747758533057 -0.000075398993 -544.747759129734 -0.000000596677 -544.747759144429 -0.000000014695 -544.747759150603 -0.000000006174 -544.747759152756 -0.000000002154 -544.747759154206 -0.000000001450 -544.747759155155 -0.000000000948 -544.747759155532 -0.000000000377 -544.747759155789 -0.000000000258 -544.747759156121 -0.000000000332 -544.747759156382 -0.000000000261 -544.747759156491 -0.000000000109 -544.747759156499 -0.000000000008 -544.747759156 27 0.0000 5.382459819490e+02 -3.080293759042e+03 1.086485100065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.450665246083 -544.569631033183 -0.118965787100 -544.720123667802 -0.150492634619 -544.740263106341 -0.020139438539 -544.744044701275 -0.003781594934 -544.746282750408 -0.002238049133 -544.747015365514 -0.000732615106 -544.747340974077 -0.000325608564 -544.747792006085 -0.000451032007 -544.748101033344 -0.000309027259 -544.748387835023 -0.000286801680 -544.748527118888 -0.000139283865 -544.748568337467 -0.000041218578 -544.748572163765 -0.000003826298 -544.748638307287 -0.000066143522 -544.748638859511 -0.000000552224 -544.748638865416 -0.000000005905 -544.748638881758 -0.000000016342 -544.748638884203 -0.000000002445 -544.748638885598 -0.000000001395 -544.748638886385 -0.000000000787 -544.748638886663 -0.000000000278 -544.748638886846 -0.000000000184 -544.748638887060 -0.000000000214 -544.748638887236 -0.000000000176 -544.748638887340 -0.000000000104 -544.748638887364 -0.000000000025 -544.748638887369 -0.000000000004 -544.748638887 28 0.0000 5.381789123361e+02 -3.076272773801e+03 1.084511224998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.453127350830 -544.572465614039 -0.119338263209 -544.722013849332 -0.149548235293 -544.741204180015 -0.019190330683 -544.744746049279 -0.003541869265 -544.746842023728 -0.002095974448 -544.747631513263 -0.000789489535 -544.748025177378 -0.000393664114 -544.748569645048 -0.000544467671 -544.748941871294 -0.000372226246 -544.749250921506 -0.000309050212 -544.749367975203 -0.000117053697 -544.749392037886 -0.000024062684 -544.749393887595 -0.000001849708 -544.749455539024 -0.000061651429 -544.749456133490 -0.000000594466 -544.749456143115 -0.000000009625 -544.749456157494 -0.000000014379 -544.749456160138 -0.000000002644 -544.749456161725 -0.000000001587 -544.749456162571 -0.000000000846 -544.749456162870 -0.000000000299 -544.749456163034 -0.000000000164 -544.749456163227 -0.000000000192 -544.749456163423 -0.000000000196 -544.749456163510 -0.000000000087 -544.749456163528 -0.000000000018 -544.749456163537 -0.000000000009 -544.749456164 28 0.0000 5.382349960784e+02 -3.074221269070e+03 1.083458216869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.440964440418 -544.565293247887 -0.124328807469 -544.723135392741 -0.157842144854 -544.742391689352 -0.019256296611 -544.746016609700 -0.003624920348 -544.747998915136 -0.001982305436 -544.748602261487 -0.000603346351 -544.748984877724 -0.000382616237 -544.749439669321 -0.000454791597 -544.749729387960 -0.000289718639 -544.749995210369 -0.000265822409 -544.750130988624 -0.000135778255 -544.750171316612 -0.000040327988 -544.750175036131 -0.000003719518 -544.750230099612 -0.000055063482 -544.750230675339 -0.000000575727 -544.750230682471 -0.000000007132 -544.750230699441 -0.000000016970 -544.750230701963 -0.000000002522 -544.750230703378 -0.000000001416 -544.750230704037 -0.000000000659 -544.750230704226 -0.000000000188 -544.750230704317 -0.000000000092 -544.750230704408 -0.000000000091 -544.750230704497 -0.000000000088 -544.750230704580 -0.000000000083 -544.750230704604 -0.000000000024 -544.750230704610 -0.000000000006 -544.750230705 28 0.0000 5.381692581955e+02 -3.070487609456e+03 1.081626385028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.439906755316 -544.566035633760 -0.126128878444 -544.724916711493 -0.158881077733 -544.743414987038 -0.018498275545 -544.746841992425 -0.003427005387 -544.748733743936 -0.001891751511 -544.749349154851 -0.000615410915 -544.749695140611 -0.000345985760 -544.750204345506 -0.000509204895 -544.750529265558 -0.000324920052 -544.750815597139 -0.000286331581 -544.750938855501 -0.000123258362 -544.750967344675 -0.000028489174 -544.750969824746 -0.000002480071 -544.751018126577 -0.000048301830 -544.751018699089 -0.000000572513 -544.751018710401 -0.000000011312 -544.751018720704 -0.000000010303 -544.751018723284 -0.000000002580 -544.751018724847 -0.000000001562 -544.751018725659 -0.000000000813 -544.751018725879 -0.000000000219 -544.751018725992 -0.000000000114 -544.751018726137 -0.000000000144 -544.751018726281 -0.000000000144 -544.751018726366 -0.000000000085 -544.751018726380 -0.000000000014 -544.751018726377 0.000000000003 -544.751018726 28 0.0000 5.381968154929e+02 -3.067957500785e+03 1.080349110090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.431630192919 -544.561520845253 -0.129890652335 -544.726194680892 -0.164673835639 -544.744426282950 -0.018231602058 -544.747839464861 -0.003413181911 -544.749566880123 -0.001727415262 -544.750152458286 -0.000585578163 -544.750536914084 -0.000384455798 -544.750975364659 -0.000438450575 -544.751257045946 -0.000281681287 -544.751512356093 -0.000255310148 -544.751640190750 -0.000127834657 -544.751674692602 -0.000034501852 -544.751677858361 -0.000003165759 -544.751723873991 -0.000046015630 -544.751724437952 -0.000000563962 -544.751724447499 -0.000000009547 -544.751724462088 -0.000000014589 -544.751724464980 -0.000000002892 -544.751724466515 -0.000000001535 -544.751724467250 -0.000000000735 -544.751724467456 -0.000000000206 -544.751724467566 -0.000000000110 -544.751724467670 -0.000000000104 -544.751724467776 -0.000000000106 -544.751724467851 -0.000000000075 -544.751724467881 -0.000000000030 -544.751724467874 0.000000000007 -544.751724468 28 0.0000 5.381723331296e+02 -3.064682357465e+03 1.078724656731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.427895399677 -544.560213799948 -0.132318400272 -544.727558491726 -0.167344691778 -544.745302313820 -0.017743822094 -544.748612100406 -0.003309786586 -544.750236600918 -0.001624500512 -544.750811086351 -0.000574485433 -544.751188656878 -0.000377570528 -544.751626449596 -0.000437792718 -544.751907111494 -0.000280661898 -544.752160264046 -0.000253152552 -544.752285279057 -0.000125015011 -544.752316927723 -0.000031648666 -544.752319911470 -0.000002983747 -544.752358227598 -0.000038316127 -544.752358819432 -0.000000591834 -544.752358829266 -0.000000009834 -544.752358845538 -0.000000016272 -544.752358848595 -0.000000003057 -544.752358850252 -0.000000001657 -544.752358850995 -0.000000000742 -544.752358851215 -0.000000000220 -544.752358851313 -0.000000000098 -544.752358851416 -0.000000000103 -544.752358851515 -0.000000000099 -544.752358851604 -0.000000000088 -544.752358851621 -0.000000000018 -544.752358851626 -0.000000000005 -544.752358852 28 0.0000 5.381734631738e+02 -3.061701397935e+03 1.077235238470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.422538212298 -544.557494893525 -0.134956681226 -544.728626533299 -0.171131639774 -544.746085814587 -0.017459281288 -544.749359032520 -0.003273217933 -544.750884576449 -0.001525543929 -544.751497060074 -0.000612483625 -544.751856261675 -0.000359201601 -544.752246376765 -0.000390115090 -544.752502996673 -0.000256619908 -544.752737811834 -0.000234815161 -544.752863211825 -0.000125399991 -544.752897019273 -0.000033807448 -544.752900510298 -0.000003491024 -544.752926751287 -0.000026240990 -544.752927307641 -0.000000556354 -544.752927319717 -0.000000012076 -544.752927329292 -0.000000009575 -544.752927331783 -0.000000002491 -544.752927333251 -0.000000001468 -544.752927333939 -0.000000000688 -544.752927334104 -0.000000000165 -544.752927334172 -0.000000000068 -544.752927334247 -0.000000000074 -544.752927334326 -0.000000000079 -544.752927334399 -0.000000000073 -544.752927334418 -0.000000000020 -544.752927334414 0.000000000004 -544.752927334 28 0.0000 5.381597541240e+02 -3.058572319400e+03 1.075679085280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.417983420945 -544.555513191846 -0.137529770902 -544.729764490571 -0.174251298725 -544.746795305055 -0.017030814483 -544.750012412227 -0.003217107172 -544.751459823972 -0.001447411745 -544.752071841208 -0.000612017236 -544.752414324222 -0.000342483014 -544.752787000142 -0.000372675921 -544.753035515166 -0.000248515023 -544.753264005853 -0.000228490687 -544.753387284087 -0.000123278234 -544.753419350934 -0.000032066848 -544.753422451103 -0.000003100168 -544.753438062073 -0.000015610970 -544.753438620446 -0.000000558373 -544.753438636478 -0.000000016032 -544.753438641765 -0.000000005287 -544.753438644086 -0.000000002321 -544.753438644857 -0.000000000771 -544.753438645358 -0.000000000501 -544.753438645476 -0.000000000118 -544.753438645535 -0.000000000059 -544.753438645584 -0.000000000050 -544.753438645632 -0.000000000047 -544.753438645683 -0.000000000052 -544.753438645694 -0.000000000010 -544.753438645698 -0.000000000004 -544.753438646 28 0.0000 5.381553410115e+02 -3.055540664901e+03 1.074166607540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.412823203143 -544.503781047899 -0.090957844756 -544.735469865248 -0.231688817350 -544.747819995118 -0.012350129870 -544.750625827213 -0.002805832095 -544.752023801536 -0.001397974323 -544.752611838077 -0.000588036541 -544.752965412654 -0.000353574577 -544.753295278165 -0.000329865511 -544.753545155996 -0.000249877831 -544.753736578856 -0.000191422860 -544.753862444074 -0.000125865219 -544.753885292764 -0.000022848689 -544.753887832475 -0.000002539711 -544.753903505153 -0.000015672679 -544.753904113381 -0.000000608228 -544.753904131899 -0.000000018518 -544.753904136891 -0.000000004992 -544.753904139201 -0.000000002310 -544.753904140198 -0.000000000996 -544.753904140844 -0.000000000647 -544.753904140950 -0.000000000106 -544.753904140980 -0.000000000030 -544.753904141004 -0.000000000023 -544.753904141037 -0.000000000033 -544.753904141068 -0.000000000031 -544.753904141097 -0.000000000029 -544.753904141092 0.000000000005 -544.753904141 28 0.0000 5.381480524202e+02 -3.052546188580e+03 1.072673438420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.407744160593 -544.500840953757 -0.093096793164 -544.736134347164 -0.235293393407 -544.748408761464 -0.012274414300 -544.751155723747 -0.002746962283 -544.752528412533 -0.001372688785 -544.753101784702 -0.000573372170 -544.753434916166 -0.000333131464 -544.753740561849 -0.000305645682 -544.753974429000 -0.000233867152 -544.754152797301 -0.000178368301 -544.754274570363 -0.000121773062 -544.754297499582 -0.000022929218 -544.754300186083 -0.000002686501 -544.754322595086 -0.000022409002 -544.754323174535 -0.000000579449 -544.754323189328 -0.000000014793 -544.754323193855 -0.000000004528 -544.754323195976 -0.000000002120 -544.754323197199 -0.000000001224 -544.754323197851 -0.000000000652 -544.754323197953 -0.000000000102 -544.754323197983 -0.000000000030 -544.754323198016 -0.000000000033 -544.754323198055 -0.000000000038 -544.754323198087 -0.000000000032 -544.754323198106 -0.000000000020 -544.754323198111 -0.000000000005 -544.754323198 28 0.0000 5.381433376417e+02 -3.049553836542e+03 1.071180132623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.403554647719 -544.498543031263 -0.094988383545 -544.736667837211 -0.238124805947 -544.748887868355 -0.012220031144 -544.751613318735 -0.002725450380 -544.752991691507 -0.001378372772 -544.753552042848 -0.000560351341 -544.753861903616 -0.000309860768 -544.754138067779 -0.000276164162 -544.754353106081 -0.000215038302 -544.754519438280 -0.000166332199 -544.754641593386 -0.000122155107 -544.754665067825 -0.000023474439 -544.754667841900 -0.000002774075 -544.754693363861 -0.000025521961 -544.754693928257 -0.000000564396 -544.754693940770 -0.000000012514 -544.754693946083 -0.000000005312 -544.754693948542 -0.000000002459 -544.754693949811 -0.000000001270 -544.754693950407 -0.000000000596 -544.754693950489 -0.000000000081 -544.754693950509 -0.000000000021 -544.754693950535 -0.000000000026 -544.754693950551 -0.000000000016 -544.754693950560 -0.000000000009 -544.754693950573 -0.000000000013 -544.754693950569 0.000000000003 -544.754693951 28 0.0000 5.381352229936e+02 -3.046619048263e+03 1.069717306242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.398864266254 -544.495828812138 -0.096964545884 -544.737167226775 -0.241338414637 -544.749328035633 -0.012160808858 -544.752023506091 -0.002695470458 -544.753401197460 -0.001377691369 -544.753940952953 -0.000539755493 -544.754232220459 -0.000291267506 -544.754488976253 -0.000256755794 -544.754691381068 -0.000202404815 -544.754849215200 -0.000157834132 -544.754968966962 -0.000119751762 -544.754991963250 -0.000022996288 -544.754994645887 -0.000002682637 -544.755024386029 -0.000029740142 -544.755024981010 -0.000000594981 -544.755024993582 -0.000000012571 -544.755024999770 -0.000000006188 -544.755025002382 -0.000000002612 -544.755025003568 -0.000000001186 -544.755025004131 -0.000000000563 -544.755025004204 -0.000000000074 -544.755025004227 -0.000000000023 -544.755025004224 0.000000000003 -544.755025004223 0.000000000001 -544.755025004232 -0.000000000009 -544.755025004237 -0.000000000005 -544.755025004246 -0.000000000009 -544.755025004 28 0.0000 5.381314163060e+02 -3.043722921121e+03 1.068271876515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.395175381658 -544.493781741608 -0.098606359950 -544.737572124457 -0.243790382849 -544.749678192040 -0.012106067584 -544.752371547615 -0.002693355575 -544.753765704286 -0.001394156671 -544.754288567733 -0.000522863446 -544.754563311796 -0.000274744064 -544.754801958339 -0.000238646543 -544.754990528543 -0.000188570204 -544.755137872929 -0.000147344386 -544.755254659663 -0.000116786734 -544.755278478054 -0.000023818391 -544.755281271775 -0.000002793721 -544.755318584671 -0.000037312895 -544.755319184617 -0.000000599946 -544.755319197958 -0.000000013342 -544.755319204037 -0.000000006079 -544.755319206663 -0.000000002625 -544.755319207823 -0.000000001160 -544.755319208370 -0.000000000548 -544.755319208432 -0.000000000062 -544.755319208439 -0.000000000007 -544.755319208452 -0.000000000013 -544.755319208 24 0.0000 5.381258871136e+02 -3.040889885864e+03 1.066858345314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.390765733157 -544.491224663248 -0.100458930091 -544.737941113354 -0.246716450106 -544.749994405116 -0.012053291762 -544.752689185952 -0.002694780836 -544.754097763193 -0.001408577241 -544.754600423575 -0.000502660382 -544.754859073246 -0.000258649672 -544.755080324833 -0.000221251586 -544.755256284707 -0.000175959874 -544.755394779489 -0.000138494782 -544.755508067390 -0.000113287901 -544.755531300057 -0.000023232667 -544.755533860495 -0.000002560438 -544.755573656855 -0.000039796359 -544.755574251578 -0.000000594723 -544.755574264960 -0.000000013383 -544.755574270290 -0.000000005330 -544.755574272812 -0.000000002522 -544.755574273909 -0.000000001097 -544.755574274439 -0.000000000530 -544.755574274503 -0.000000000064 -544.755574274512 -0.000000000009 -544.755574275 23 0.0000 5.381219884766e+02 -3.038067165403e+03 1.065449442644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.387863359009 -544.489631703480 -0.101768344471 -544.738243632213 -0.248611928734 -544.750252068110 -0.012008435896 -544.752962404761 -0.002710336651 -544.754388024692 -0.001425619931 -544.754873008101 -0.000484983409 -544.755116292122 -0.000243284021 -544.755321042042 -0.000204749920 -544.755485069615 -0.000164027573 -544.755615729977 -0.000130660361 -544.755727602444 -0.000111872468 -544.755751420707 -0.000023818263 -544.755753900941 -0.000002480234 -544.755791861938 -0.000037960996 -544.755792430805 -0.000000568867 -544.755792443530 -0.000000012725 -544.755792448378 -0.000000004848 -544.755792450612 -0.000000002234 -544.755792451743 -0.000000001130 -544.755792452266 -0.000000000523 -544.755792452338 -0.000000000073 -544.755792452345 -0.000000000006 -544.755792452 23 0.0000 5.381157149008e+02 -3.035306937335e+03 1.064072606012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.383387091019 -544.486984812329 -0.103597721310 -544.738513002575 -0.251528190246 -544.750485582994 -0.011972580419 -544.753217751051 -0.002732168057 -544.754659997438 -0.001442246388 -544.755122570584 -0.000462573146 -544.755349542997 -0.000226972413 -544.755537350284 -0.000187807286 -544.755687055251 -0.000149704967 -544.755806867021 -0.000119811770 -544.755912803183 -0.000105936162 -544.755936848238 -0.000024045055 -544.755939295065 -0.000002446826 -544.755976128423 -0.000036833358 -544.755976753258 -0.000000624836 -544.755976766402 -0.000000013143 -544.755976771923 -0.000000005521 -544.755976773980 -0.000000002057 -544.755976775082 -0.000000001102 -544.755976775623 -0.000000000541 -544.755976775699 -0.000000000075 -544.755976775708 -0.000000000010 -544.755976776 23 0.0000 5.381140686399e+02 -3.032607786846e+03 1.062723936440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.381265094235 -544.485847129743 -0.104582035508 -544.738684719806 -0.252837590062 -544.750669624636 -0.011984904830 -544.753415460678 -0.002745836042 -544.754877525383 -0.001462064705 -544.755323059475 -0.000445534092 -544.755537773526 -0.000214714051 -544.755711220285 -0.000173446759 -544.755849793280 -0.000138572995 -544.755962056431 -0.000112263152 -544.756066990312 -0.000104933881 -544.756092641860 -0.000025651548 -544.756094983133 -0.000002341272 -544.756127410701 -0.000032427569 -544.756128014316 -0.000000603615 -544.756128027617 -0.000000013301 -544.756128035277 -0.000000007660 -544.756128037397 -0.000000002120 -544.756128038575 -0.000000001178 -544.756128039127 -0.000000000552 -544.756128039239 -0.000000000112 -544.756128039235 0.000000000005 -544.756128039 23 0.0000 5.381074344976e+02 -3.029974713675e+03 1.061410351764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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 -544.593973378064 -544.654322495823 -0.060349117759 -544.720707306546 -0.066384810723 -544.733293959704 -0.012586653159 -544.735243097713 -0.001949138009 -544.736446191270 -0.001203093556 -544.736853271858 -0.000407080588 -544.737015363056 -0.000162091198 -544.737069281326 -0.000053918270 -544.737089496689 -0.000020215363 -544.737101298534 -0.000011801845 -544.737106630094 -0.000005331560 -544.737109239267 -0.000002609172 -544.737110703404 -0.000001464137 -544.737169185459 -0.000058482056 -544.737169803109 -0.000000617649 -544.737169834340 -0.000000031232 -544.737169845622 -0.000000011282 -544.737169857277 -0.000000011655 -544.737169866481 -0.000000009204 -544.737169874340 -0.000000007859 -544.737169876149 -0.000000001809 -544.737169876659 -0.000000000510 -544.737169876798 -0.000000000139 -544.737169876857 -0.000000000059 -544.737169876883 -0.000000000026 -544.737169876877 0.000000000006 -544.737169877 27 0.5472 5.380242473534e+02 -3.095792043898e+03 1.094306288751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.5472 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.608789893912 -544.667205602451 -0.058415708540 -544.734939725849 -0.067734123398 -544.744484637390 -0.009544911541 -544.745852530902 -0.001367893512 -544.746594239804 -0.000741708902 -544.746766873040 -0.000172633236 -544.746822325488 -0.000055452447 -544.746839077324 -0.000016751837 -544.746843493233 -0.000004415908 -544.746886099576 -0.000042606343 -544.746886950861 -0.000000851285 -544.746887104317 -0.000000153456 -544.746887177123 -0.000000072806 -544.746887267788 -0.000000090665 -544.746887285545 -0.000000017757 -544.746887289549 -0.000000004004 -544.746887290250 -0.000000000701 -544.746887290515 -0.000000000265 -544.746887290584 -0.000000000069 -544.746887290586 -0.000000000001 -544.746887290587 -0.000000000001 -544.746887290591 -0.000000000004 -544.746887291 23 0.7751 5.379980387623e+02 -3.095252031646e+03 1.094055658419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.7751 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.620555932311 -544.678524075239 -0.057968142928 -544.749519521819 -0.070995446580 -544.758452888662 -0.008933366842 -544.759854279028 -0.001401390367 -544.760484002053 -0.000629723024 -544.760657471187 -0.000173469134 -544.760712854393 -0.000055383206 -544.760738235222 -0.000025380829 -544.760745098434 -0.000006863211 -544.760768056260 -0.000022957826 -544.760769018145 -0.000000961885 -544.760769156342 -0.000000138197 -544.760769261892 -0.000000105549 -544.760769328253 -0.000000066362 -544.760769358364 -0.000000030110 -544.760769364880 -0.000000006516 -544.760769365870 -0.000000000990 -544.760769366124 -0.000000000254 -544.760769366177 -0.000000000053 -544.760769366174 0.000000000002 -544.760769366186 -0.000000000012 -544.760769366 22 0.8869 5.379652286144e+02 -3.094843781946e+03 1.093868105292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.8869 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.631737504945 -544.689375401727 -0.057637896782 -544.763187011317 -0.073811609590 -544.773405277654 -0.010218266337 -544.775518827668 -0.002113550014 -544.776206617886 -0.000687790218 -544.776398653359 -0.000192035473 -544.776470158972 -0.000071505613 -544.776495959630 -0.000025800658 -544.776502598743 -0.000006639114 -544.776552078176 -0.000049479433 -544.776552963653 -0.000000885476 -544.776553138660 -0.000000175008 -544.776553258311 -0.000000119651 -544.776553359263 -0.000000100951 -544.776553388989 -0.000000029726 -544.776553393964 -0.000000004975 -544.776553394627 -0.000000000662 -544.776553394838 -0.000000000211 -544.776553394867 -0.000000000029 -544.776553394888 -0.000000000021 -544.776553394880 0.000000000008 -544.776553395 22 0.9432 5.379302888484e+02 -3.094609802195e+03 1.093764109752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.643199947719 -544.700163671063 -0.056963723345 -544.775536924781 -0.075373253718 -544.788270984212 -0.012734059430 -544.790948259619 -0.002677275408 -544.792144271211 -0.001196011591 -544.792388157394 -0.000243886183 -544.792460961412 -0.000072804018 -544.792486945467 -0.000025984055 -544.792493378830 -0.000006433363 -544.792531923536 -0.000038544706 -544.792533050422 -0.000001126886 -544.792533345480 -0.000000295057 -544.792533538623 -0.000000193143 -544.792533754700 -0.000000216077 -544.792533781461 -0.000000026762 -544.792533787594 -0.000000006133 -544.792533788746 -0.000000001152 -544.792533789108 -0.000000000362 -544.792533789123 -0.000000000015 -544.792533789128 -0.000000000005 -544.792533789 21 0.9732 5.378989701154e+02 -3.094590836376e+03 1.093762332377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9732 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.654799186715 -544.710779491495 -0.055980304780 -544.786489628865 -0.075710137370 -544.802260681704 -0.015771052839 -544.805498268189 -0.003237586485 -544.807159266256 -0.001660998067 -544.807400908235 -0.000241641980 -544.807462842337 -0.000061934102 -544.807487728733 -0.000024886396 -544.807495059498 -0.000007330765 -544.807499252720 -0.000004193222 -544.807501020522 -0.000001767802 -544.807533432546 -0.000032412023 -544.807534391616 -0.000000959071 -544.807534444763 -0.000000053147 -544.807534453546 -0.000000008782 -544.807534457371 -0.000000003826 -544.807534458166 -0.000000000795 -544.807534458400 -0.000000000234 -544.807534458514 -0.000000000114 -544.807534458546 -0.000000000032 -544.807534458554 -0.000000000008 -544.807534458558 -0.000000000004 -544.807534459 23 0.9899 5.378760985530e+02 -3.094821508213e+03 1.093878668842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9899 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.666023320145 -544.721045512977 -0.055022192832 -544.796774319581 -0.075728806605 -544.814848095673 -0.018073776091 -544.818529063784 -0.003680968111 -544.820392007157 -0.001862943373 -544.820608147419 -0.000216140262 -544.820661233316 -0.000053085898 -544.820685673379 -0.000024440063 -544.820694250435 -0.000008577056 -544.820699137932 -0.000004887497 -544.820700818241 -0.000001680309 -544.820768088779 -0.000067270538 -544.820768902229 -0.000000813450 -544.820768932800 -0.000000030571 -544.820768938239 -0.000000005439 -544.820768939657 -0.000000001417 -544.820768939930 -0.000000000273 -544.820768940027 -0.000000000097 -544.820768940062 -0.000000000035 -544.820768940078 -0.000000000015 -544.820768940092 -0.000000000014 -544.820768940 22 0.9996 5.378654071020e+02 -3.095349043324e+03 1.094135243858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 0.9996 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.676303761530 -544.730696744145 -0.054392982615 -544.806719543037 -0.076022798892 -544.825767640076 -0.019048097039 -544.829636971934 -0.003869331858 -544.831418761692 -0.001781789758 -544.831603256421 -0.000184494729 -544.831649407224 -0.000046150802 -544.831672884893 -0.000023477669 -544.831682412815 -0.000009527922 -544.831687266498 -0.000004853683 -544.831763849410 -0.000076582912 -544.831764520514 -0.000000671104 -544.831764553921 -0.000000033407 -544.831764561717 -0.000000007796 -544.831764566607 -0.000000004890 -544.831764568337 -0.000000001730 -544.831764569363 -0.000000001026 -544.831764569677 -0.000000000314 -544.831764569748 -0.000000000070 -544.831764569757 -0.000000000010 -544.831764570 21 1.0055 5.378699862926e+02 -3.096222176020e+03 1.094554932080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.685175852722 -544.739382375351 -0.054206522628 -544.816314939029 -0.076932563678 -544.834727688999 -0.018412749970 -544.838504984578 -0.003777295580 -544.840018853407 -0.001513868829 -544.840171497543 -0.000152644136 -544.840211577136 -0.000040079593 -544.840233262468 -0.000021685333 -544.840243298864 -0.000010036395 -544.840247515577 -0.000004216713 -544.840316567505 -0.000069051928 -544.840317210451 -0.000000642946 -544.840317232643 -0.000000022192 -544.840317238394 -0.000000005751 -544.840317241079 -0.000000002685 -544.840317242050 -0.000000000971 -544.840317242757 -0.000000000707 -544.840317243002 -0.000000000245 -544.840317243050 -0.000000000048 -544.840317243055 -0.000000000005 -544.840317243 21 1.0091 5.378930086450e+02 -3.097548331513e+03 1.095189935443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.692459839036 -544.746842785246 -0.054382946209 -544.824903763230 -0.078060977984 -544.841583041291 -0.016679278062 -544.845051262736 -0.003468221445 -544.846246671159 -0.001195408423 -544.846370110389 -0.000123439230 -544.846405476718 -0.000035366329 -544.846424885828 -0.000019409110 -544.846434872606 -0.000009986778 -544.846438220657 -0.000003348051 -544.846499829706 -0.000061609050 -544.846500377664 -0.000000547958 -544.846500393921 -0.000000016256 -544.846500397717 -0.000000003796 -544.846500399666 -0.000000001949 -544.846500400350 -0.000000000684 -544.846500400664 -0.000000000315 -544.846500400786 -0.000000000122 -544.846500400815 -0.000000000029 -544.846500400819 -0.000000000004 -544.846500401 21 1.0114 5.379348969417e+02 -3.099371010242e+03 1.096062074058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.697794217101 -544.752501144249 -0.054706927148 -544.831368958275 -0.078867814026 -544.846255162780 -0.014886204504 -544.849370676910 -0.003115514130 -544.850322188899 -0.000951511989 -544.850423407820 -0.000101218921 -544.850455671570 -0.000032263750 -544.850472885980 -0.000017214410 -544.850482338401 -0.000009452421 -544.850484889438 -0.000002551037 -544.850543834768 -0.000058945331 -544.850544436091 -0.000000601323 -544.850544455204 -0.000000019113 -544.850544458692 -0.000000003488 -544.850544460428 -0.000000001736 -544.850544460967 -0.000000000539 -544.850544461221 -0.000000000254 -544.850544461345 -0.000000000124 -544.850544461371 -0.000000000026 -544.850544461388 -0.000000000018 -544.850544461 21 1.0130 5.379946399565e+02 -3.101770133157e+03 1.097211579973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.700773957181 -544.755751568103 -0.054977610922 -544.834962028078 -0.079210459974 -544.848769464578 -0.013807436500 -544.851632998039 -0.002863533461 -544.852456502169 -0.000823504130 -544.852544691738 -0.000088189569 -544.852575276262 -0.000030584524 -544.852591059201 -0.000015782939 -544.852599890424 -0.000008831224 -544.852601910592 -0.000002020168 -544.852647884850 -0.000045974258 -544.852648465361 -0.000000580511 -544.852648485381 -0.000000020019 -544.852648489255 -0.000000003875 -544.852648491228 -0.000000001973 -544.852648491747 -0.000000000519 -544.852648491918 -0.000000000171 -544.852648492003 -0.000000000085 -544.852648492024 -0.000000000021 -544.852648492030 -0.000000000006 -544.852648492 21 1.0141 5.380685307052e+02 -3.104697065766e+03 1.098615392550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.700125703674 -544.755015007485 -0.054889303811 -544.834734611019 -0.079719603533 -544.849085405553 -0.014350794534 -544.852074379161 -0.002988973608 -544.852926318526 -0.000851939365 -544.853014653443 -0.000088334917 -544.853045382521 -0.000030729078 -544.853061171361 -0.000015788840 -544.853070076208 -0.000008904847 -544.853072140677 -0.000002064469 -544.853120843760 -0.000048703083 -544.853121581842 -0.000000738082 -544.853121610886 -0.000000029044 -544.853121616132 -0.000000005246 -544.853121618524 -0.000000002392 -544.853121619064 -0.000000000540 -544.853121619315 -0.000000000251 -544.853121619417 -0.000000000102 -544.853121619445 -0.000000000028 -544.853121619459 -0.000000000015 -544.853121619 21 1.0150 5.381196554703e+02 -3.106735009993e+03 1.099592202847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.699716500519 -544.754523861240 -0.054807360721 -544.834289889284 -0.079766028044 -544.849053202937 -0.014763313652 -544.852097132592 -0.003043929655 -544.852992399377 -0.000895266786 -544.853083282982 -0.000090883604 -544.853114734770 -0.000031451789 -544.853131093727 -0.000016358957 -544.853140347992 -0.000009254265 -544.853142503206 -0.000002155214 -544.853187574646 -0.000045071440 -544.853188314471 -0.000000739825 -544.853188343102 -0.000000028632 -544.853188348365 -0.000000005263 -544.853188350733 -0.000000002368 -544.853188351285 -0.000000000552 -544.853188351548 -0.000000000263 -544.853188351656 -0.000000000108 -544.853188351683 -0.000000000027 -544.853188351692 -0.000000000009 -544.853188352 21 1.0153 5.381197919368e+02 -3.107409735157e+03 1.099925132949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.696385010529 -544.750879949550 -0.054494939021 -544.832720823847 -0.081840874297 -544.848394104195 -0.015673280348 -544.851916143891 -0.003522039696 -544.852878390502 -0.000962246611 -544.852973096968 -0.000094706466 -544.853004585329 -0.000031488360 -544.853021128914 -0.000016543586 -544.853030407249 -0.000009278334 -544.853032702974 -0.000002295725 -544.853065462265 -0.000032759291 -544.853066198579 -0.000000736314 -544.853066227579 -0.000000029001 -544.853066233328 -0.000000005749 -544.853066235922 -0.000000002593 -544.853066236588 -0.000000000666 -544.853066236914 -0.000000000325 -544.853066237043 -0.000000000130 -544.853066237094 -0.000000000051 -544.853066237118 -0.000000000023 -544.853066237 21 1.0156 5.380825003692e+02 -3.105310459509e+03 1.098899246858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.698023682711 -544.752380926023 -0.054357243311 -544.832170013309 -0.079789087286 -544.848412771310 -0.016242758001 -544.851752119065 -0.003339347756 -544.852751436156 -0.000999317090 -544.852851318598 -0.000099882443 -544.852883991498 -0.000032672900 -544.852901577844 -0.000017586346 -544.852911457834 -0.000009879990 -544.852913958599 -0.000002500766 -544.852944445585 -0.000030486985 -544.852945120344 -0.000000674759 -544.852945145140 -0.000000024796 -544.852945150340 -0.000000005200 -544.852945152812 -0.000000002472 -544.852945153452 -0.000000000640 -544.852945153756 -0.000000000304 -544.852945153885 -0.000000000129 -544.852945153931 -0.000000000047 -544.852945153946 -0.000000000015 -544.852945154 21 1.0157 5.381160803042e+02 -3.106789019658e+03 1.099612044988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0157 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.695088609287 -544.749381062926 -0.054292453640 -544.831609518125 -0.082228455198 -544.847958296800 -0.016348778675 -544.851693372083 -0.003735075283 -544.852746344976 -0.001052972894 -544.852844867997 -0.000098523021 -544.852876435674 -0.000031567677 -544.852893211340 -0.000016775667 -544.852902493655 -0.000009282315 -544.852904882820 -0.000002389165 -544.852936503269 -0.000031620449 -544.852937254950 -0.000000751681 -544.852937284371 -0.000000029421 -544.852937290837 -0.000000006466 -544.852937293477 -0.000000002640 -544.852937294153 -0.000000000676 -544.852937294525 -0.000000000372 -544.852937294679 -0.000000000155 -544.852937294729 -0.000000000050 -544.852937294735 -0.000000000005 -544.852937295 21 1.0156 5.381103618174e+02 -3.106607682226e+03 1.099528747281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.696305151932 -544.750609481964 -0.054304330032 -544.831865901673 -0.081256419710 -544.848392454725 -0.016526553052 -544.851998178557 -0.003605723832 -544.853058481507 -0.001060302950 -544.853158845381 -0.000100363874 -544.853191054487 -0.000032209106 -544.853208295767 -0.000017241280 -544.853217863098 -0.000009567330 -544.853220345519 -0.000002482421 -544.853248142098 -0.000027796579 -544.853248856032 -0.000000713934 -544.853248883133 -0.000000027101 -544.853248888854 -0.000000005720 -544.853248891370 -0.000000002516 -544.853248892032 -0.000000000662 -544.853248892383 -0.000000000350 -544.853248892530 -0.000000000147 -544.853248892577 -0.000000000047 -544.853248892585 -0.000000000008 -544.853248893 21 1.0156 5.381181056471e+02 -3.107224586108e+03 1.099831113706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.696369722637 -544.750839096172 -0.054469373535 -544.832402205874 -0.081563109702 -544.848371383328 -0.015969177454 -544.851891648701 -0.003520265373 -544.852890677456 -0.000999028756 -544.852988234821 -0.000097557365 -544.853020350662 -0.000032115841 -544.853037473147 -0.000017122485 -544.853047108295 -0.000009635148 -544.853049510798 -0.000002402504 -544.853075058709 -0.000025547911 -544.853075794127 -0.000000735417 -544.853075822814 -0.000000028688 -544.853075828528 -0.000000005714 -544.853075831033 -0.000000002505 -544.853075831678 -0.000000000645 -544.853075832043 -0.000000000365 -544.853075832181 -0.000000000138 -544.853075832229 -0.000000000047 -544.853075832229 0.000000000000 -544.853075832 21 1.0158 5.381043317435e+02 -3.106406461113e+03 1.099429240289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.696912899168 -544.751256750418 -0.054343851250 -544.831985835520 -0.080729085102 -544.848463119591 -0.016477284071 -544.852002024080 -0.003538904489 -544.853044597565 -0.001042573485 -544.853144470633 -0.000099873069 -544.853176501389 -0.000032030756 -544.853193509162 -0.000017007773 -544.853202961792 -0.000009452630 -544.853205426182 -0.000002464390 -544.853240730117 -0.000035303935 -544.853241470079 -0.000000739962 -544.853241498962 -0.000000028883 -544.853241504698 -0.000000005736 -544.853241507270 -0.000000002572 -544.853241507911 -0.000000000641 -544.853241508254 -0.000000000343 -544.853241508396 -0.000000000142 -544.853241508426 -0.000000000030 -544.853241508446 -0.000000000020 -544.853241508 21 1.0155 5.381223018497e+02 -3.107327343014e+03 1.099881587202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.700137797251 -544.755246238174 -0.055108440922 -544.835627497876 -0.080381259702 -544.849301014100 -0.013673516224 -544.852159338977 -0.002858324878 -544.852940904133 -0.000781565156 -544.853023716887 -0.000082812754 -544.853054039828 -0.000030322941 -544.853069525346 -0.000015485519 -544.853078278908 -0.000008753562 -544.853080070895 -0.000001791987 -544.853112870543 -0.000032799648 -544.853113602062 -0.000000731519 -544.853113629513 -0.000000027451 -544.853113634511 -0.000000004999 -544.853113636654 -0.000000002143 -544.853113637156 -0.000000000502 -544.853113637374 -0.000000000218 -544.853113637466 -0.000000000092 -544.853113637496 -0.000000000031 -544.853113637507 -0.000000000011 -544.853113638 21 1.0156 5.381064414488e+02 -3.106013349625e+03 1.099235623134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.695642230271 -544.749743693527 -0.054101463256 -544.830619439545 -0.080875746018 -544.848094928140 -0.017475488595 -544.851887201945 -0.003792273805 -544.853013469940 -0.001126267995 -544.853119872409 -0.000106402470 -544.853152483125 -0.000032610716 -544.853170067088 -0.000017583963 -544.853179686185 -0.000009619097 -544.853182331358 -0.000002645173 -544.853211813625 -0.000029482267 -544.853212516865 -0.000000703240 -544.853212543776 -0.000000026911 -544.853212549635 -0.000000005858 -544.853212552306 -0.000000002672 -544.853212553030 -0.000000000724 -544.853212553410 -0.000000000379 -544.853212553561 -0.000000000151 -544.853212553600 -0.000000000040 -544.853212553620 -0.000000000020 -544.853212554 21 1.0155 5.381146485361e+02 -3.106443438791e+03 1.099445131077e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.702071652612 -544.757233833768 -0.055162181156 -544.836720398015 -0.079486564247 -544.849491057182 -0.012770659167 -544.852074078060 -0.002583020877 -544.852782776741 -0.000708698682 -544.852860385979 -0.000077609237 -544.852890625326 -0.000030239348 -544.852906189166 -0.000015563840 -544.852914959713 -0.000008770548 -544.852916569864 -0.000001610150 -544.852934804353 -0.000018234490 -544.852935540400 -0.000000736046 -544.852935568297 -0.000000027897 -544.852935573293 -0.000000004996 -544.852935575323 -0.000000002030 -544.852935575758 -0.000000000435 -544.852935575968 -0.000000000210 -544.852935576050 -0.000000000082 -544.852935576075 -0.000000000025 -544.852935576085 -0.000000000010 -544.852935576 21 1.0160 5.380973458668e+02 -3.106811293568e+03 1.099632195296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.693157614845 -544.746735667737 -0.053578052891 -544.827305512671 -0.080569844934 -544.847053349584 -0.019747836913 -544.851367364640 -0.004314015056 -544.852731827467 -0.001364462827 -544.852853743806 -0.000121916339 -544.852888167691 -0.000034423885 -544.852907281895 -0.000019114205 -544.852917352443 -0.000010070548 -544.852920439995 -0.000003087552 -544.852939533037 -0.000019093042 -544.852940212002 -0.000000678966 -544.852940238332 -0.000000026330 -544.852940244268 -0.000000005936 -544.852940247235 -0.000000002966 -544.852940248157 -0.000000000922 -544.852940248616 -0.000000000460 -544.852940248784 -0.000000000168 -544.852940248832 -0.000000000048 -544.852940248840 -0.000000000008 -544.852940249 21 1.0154 5.381170097182e+02 -3.107366683600e+03 1.099902149508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -544.699468257287 -544.754347293215 -0.054879035927 -544.834680129703 -0.080332836489 -544.849089416358 -0.014409286654 -544.852097913287 -0.003008496930 -544.852957343177 -0.000859429889 -544.853045271950 -0.000087928773 -544.853076405129 -0.000031133179 -544.853092702320 -0.000016297190 -544.853101883231 -0.000009180912 -544.853103896750 -0.000002013519 -544.853112315703 -0.000008418953 -544.853113048515 -0.000000732811 -544.853113076263 -0.000000027748 -544.853113081252 -0.000000004989 -544.853113083359 -0.000000002107 -544.853113083880 -0.000000000521 -544.853113084120 -0.000000000240 -544.853113084224 -0.000000000104 -544.853113084260 -0.000000000037 -544.853113084279 -0.000000000019 -544.853113084 21 1.0156 5.381175056235e+02 -3.107349269097e+03 1.099892718902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221026000 LenY= 3220929459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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. 1.0156 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 0.000 155.639 8.864 158.929 0.314 1.189 142.321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C H H C C H H H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 0.02306 -0.05983 -0.45923 0.00264 0.00046 0.00229 -0.01500 -0.04771 -0.00027 -0.00100 -0.00724 -0.00202 0.00084 -0.00226 -0.03302 0.06014 0.06277 0.04778 -0.02145 -0.00037 0.00048 -0.02119 0.00039 -0.00024 -0.02262 -0.00039 -0.00037 0.34619 0.00230 0.00517 0.00268 0.00468 0.00507 0.00230 12.96419 -33.62784 -258.13212 1.48155 1.03034 5.11808 -8.43003 -26.81901 -0.59372 -2.23631 -16.19059 -4.50786 1.87827 -5.05689 -18.56289 33.80543 35.28473 26.85645 -12.05538 -0.83735 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-0.3772 0.9242 0.0603 0.9261 0.3757 0.0353 -0.01 -0.0692 0.9976 -0.0859 0.0409 0.045 -11.528 5.484 6.044 -4.113 1.957 2.157 -3.845 1.829 2.016 2 C 13 -0.5202 0.8534 0.0324 -0.0023 -0.0393 0.9992 0.854 0.5198 0.0224 -0.8994 0.3494 0.55 -120.687 46.886 73.802 -43.064 16.73 26.334 -40.257 15.639 24.618 3 C 13 -0.433 0.8974 -0.0842 0.074 0.1285 0.9889 0.8983 0.422 -0.1221 -0.0111 0.0042 0.0069 -1.492 0.567 0.925 -0.532 0.202 0.33 -0.498 0.189 0.308 4 C 13 0.3256 0.8614 -0.3899 -0.3405 0.4915 0.8016 0.8821 -0.1282 0.4533 -0.0106 0.0025 0.0081 -5.656 1.36 4.296 -2.018 0.485 1.533 -1.887 0.454 1.433 5 H 1 0.0657 0.7817 0.6202 0.0354 -0.623 0.7814 0.9972 -0.0294 -0.0687 -0.01 0.0013 0.0087 -5.349 0.689 4.66 -1.909 0.246 1.663 -1.784 0.23 1.554 6 H 1 0.9859 -0.1674 0.0066 0.1541 0.8907 -0.4276 0.0657 0.4226 0.9039 -0.0776 0.0359 0.0417 -10.412 4.814 5.598 -3.715 1.718 1.997 -3.473 1.606 1.867 7 C 13 -0.5349 0.8194 0.2061 0.7852 0.5721 -0.2368 0.3119 -0.0352 0.9494 -0.0788 0.0379 0.0409 -10.576 5.085 5.491 -3.774 1.814 1.959 -3.528 1.696 1.832 8 C 13 -0.3971 0.7695 -0.5002 -0.1091 0.5015 0.8582 0.9113 0.3954 -0.1151 -0.0081 0.0039 0.0043 -4.332 2.064 2.268 -1.546 0.736 0.809 -1.445 0.688 0.757 9 H 1 -0.41 0.9102 -0.0578 0.8944 0.3888 -0.2212 0.1789 0.1424 0.9735 -0.0045 0.002 0.0025 -2.416 1.077 1.34 -0.862 0.384 0.478 -0.806 0.359 0.447 10 H 1 0.8217 0.4251 -0.3796 -0.4643 0.8856 -0.0131 0.3306 0.187 0.9251 -0.0235 0.0105 0.0129 -12.522 5.623 6.899 -4.468 2.006 2.462 -4.177 1.875 2.301 11 H 1 0.8406 0.1594 0.5177 -0.4546 0.7271 0.5144 -0.2944 -0.6678 0.6837 -0.0208 0.0084 0.0124 -11.125 4.486 6.639 -3.97 1.601 2.369 -3.711 1.496 2.214 12 H 1 -0.4752 0.5065 0.7195 0.664 -0.3301 0.6709 0.5773 0.7966 -0.1794 -0.0112 0.0033 0.0078 -5.968 1.784 4.184 -2.13 0.636 1.493 -1.991 0.595 1.396 13 H 1 0.9747 -0.2035 0.092 0.1449 0.8897 0.433 -0.17 -0.4087 0.8967 -0.0092 0.0022 0.007 -4.893 1.166 3.726 -1.746 0.416 1.33 -1.632 0.389 1.243 14 H 1 0.9281 0.3708 -0.0339 -0.3491 0.8982 0.2671 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