Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,.2544,-.0138;1.3635,1.3644,.0822;1.0133,-.5386,-1.1353;.9428,-.5346,1.018;2.1397,.5439,-1.0044;2.0604,.5249,1.1995;1.1922,2.449,.0555;1.7088,-1.3849,-.0257;.5776,-.885,-2.0823;2.8264,-.2919,.1019;2.6606,.9912,-1.8576;2.5039,.8863,2.1358;1.8859,-2.4675,-.0152;3.8991,-.515,.1431;-1.5983,.5992,-.0936;-3.5359,.8176,-.1905;-2.0829,-.8602,.0037;-1.5264,1.1975,.8171;-1.4278,1.1099,-1.0434;-3.5559,-.6023,.3274;-3.7875,.9509,-1.2493;-3.9049,1.6344,.4399;-1.5156,-1.4379,.7519;-1.9537,-1.3536,-.9723;-3.7357,-.6317,1.4126;-4.2797,-1.28,-.1519; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542766.1.houk_pod_xgold.q/Gau-822.inp" -scrdir="/work/9542766.1.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 C-TS-cubene-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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 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 (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 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.30321 -10.30249 -10.30242 -10.30164 -10.29545 -10.28972 -10.28032 -1.06843 -0.91844 -0.83605 -0.82856 -0.81463 -0.76700 -0.73488 -0.65210 -0.64687 -0.64183 -0.61045 -0.59678 -0.56961 -0.54575 -0.53523 -0.53124 -0.53097 -0.52387 -0.48932 -0.46988 -0.46826 -0.42346 -0.41080 -0.40271 -0.39617 -0.36875 -0.36036 -0.35158 -0.34617 -0.33478 -0.23546 0.01353 0.12514 0.13802 0.14824 0.15038 0.15717 0.16259 0.17465 0.19548 0.20171 0.20891 0.21512 0.21997 0.22497 0.23459 0.23735 0.24139 0.24865 0.26616 0.26944 0.27897 0.28672 0.30257 0.32030 0.36802 0.37634 0.38645 0.39332 0.43598 0.43884 0.45102 0.48254 0.49553 0.50890 0.51816 0.53260 0.53403 0.54883 0.56562 0.56678 0.59007 0.59162 0.61998 0.63455 0.63927 0.64686 0.65562 0.66781 0.68128 0.69243 0.70561 0.70853 0.72082 0.73156 0.73595 0.74107 0.74515 0.74691 0.75697 0.76855 0.77109 0.77477 0.77543 0.77787 0.78833 0.79191 0.80039 0.80655 0.81140 0.82220 0.83719 0.84613 0.87305 0.87670 0.88799 0.91908 0.92697 0.99009 1.01016 1.02947 1.06160 1.11029 1.11353 1.12421 1.14419 1.15400 1.17397 1.18872 1.22955 1.26486 1.31695 1.34926 1.41589 1.42786 1.46916 1.48711 1.54308 1.55937 1.60402 1.62264 1.63173 1.63632 1.64432 1.65247 1.67803 1.71437 1.72540 1.73747 1.75412 1.76390 1.77310 1.78033 1.79186 1.80590 1.80881 1.82769 1.83290 1.85201 1.85925 1.87039 1.87302 1.87799 1.88947 1.89597 1.90373 1.93636 1.94167 1.95057 1.95998 1.96494 1.98134 2.00504 2.02969 2.03829 2.04755 2.05720 2.09296 2.10775 2.11142 2.12434 2.14597 2.16041 2.17758 2.18337 2.19156 2.21902 2.23350 2.25228 2.27630 2.28441 2.28900 2.29433 2.31394 2.32993 2.33516 2.34053 2.35153 2.37661 2.42227 2.43062 2.45868 2.47717 2.53046 2.53889 2.56580 2.58140 2.60852 2.63065 2.63908 2.64767 2.68079 2.70864 2.73208 2.74970 2.77546 2.79561 2.80736 2.89379 2.91108 2.92038 2.93036 2.94897 2.97292 2.98534 2.99105 3.01653 3.03026 3.04158 3.05632 3.09366 3.11096 3.13800 3.21789 3.23131 3.58063 -10.31476 -10.30952 -10.30852 -10.30522 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1.06268 1.10605 1.11440 1.12428 1.14513 1.15332 1.17333 1.18611 1.22788 1.26517 1.32242 1.35338 1.41762 1.42983 1.46851 1.48087 1.54043 1.56382 1.60330 1.62185 1.63075 1.63547 1.64368 1.65445 1.67718 1.71388 1.72471 1.73867 1.75500 1.76384 1.77172 1.77999 1.79222 1.80631 1.80887 1.82809 1.83377 1.85334 1.86137 1.87058 1.87215 1.87731 1.88931 1.89609 1.90508 1.93825 1.94197 1.95363 1.95959 1.96461 1.98128 2.00545 2.02976 2.03817 2.04740 2.06218 2.09175 2.10638 2.11009 2.12665 2.14861 2.15695 2.17800 2.18458 2.19566 2.21778 2.23321 2.25289 2.27493 2.28514 2.28902 2.29288 2.31202 2.32743 2.33359 2.33811 2.34965 2.37300 2.42271 2.43080 2.46545 2.48322 2.53226 2.53951 2.56272 2.57660 2.60860 2.62914 2.63969 2.64717 2.68075 2.70925 2.73026 2.74811 2.77711 2.79809 2.80973 2.89638 2.91197 2.91684 2.93371 2.94883 2.97390 2.98375 2.98988 3.01466 3.02973 3.04562 3.05540 3.09315 3.11159 3.13917 3.21754 3.23406 3.57925 0.1868 0.6716 -1.2659 1.4452 -69.6283 -72.0509 -72.6372 0.3638 -0.6488 1.6274 1.8105 -0.6121 -1.1984 0.3638 -0.6488 1.6274 12.5466 1.3455 -7.2057 0.1067 -1.6341 -0.2493 -3.4056 4.3559 -1.6827 -1.1239 -2275.2703 -412.0304 -314.7357 3.9390 -0.0673 -2.9351 4.2815 -3.0790 6.3328 -446.0544 -416.2682 -123.1147 4.0769 -2.6198 5.7175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1777,.242,-.0151;1.3077,1.32,.0683;.9821,-.5357,-1.1142;.9487,-.5713,1.0449;2.1021,.5468,-1.0282;2.0516,.4982,1.1733;1.1311,2.4033,.0881;1.7239,-1.372,-.0184;.5539,-.9391,-2.0408;2.8399,-.2797,.0686;2.5904,1.0115,-1.8918;2.4855,.9072,2.0935;1.8957,-2.4547,-.0474;3.918,-.483,.0914;-1.2877,.5241,.0006;-4.1746,.7698,-.2792;-2.1463,-.7399,-.0781;-1.5192,1.0661,.9393;-1.5496,1.216,-.8224;-3.6134,-.4727,.3213;-4.3888,.8221,-1.3517;-4.2551,1.693,.2955;-1.7231,-1.5091,.585;-2.1021,-1.1471,-1.1027;-3.6668,-.4025,1.421;-4.2248,-1.345,.0323; 0.000000 1.563950 0.000000 1.568420 2.224339 0.000000 1.542493 2.158571 2.159675 0.000000 2.196104 1.559237 1.559994 2.622631 0.000000 2.233716 1.565178 2.728620 1.541669 2.202566 0.000000 2.364564 1.097790 3.178887 3.129973 2.373930 2.377856 0.000000 2.235119 2.725383 1.565456 1.540374 2.201076 2.241711 3.823073 0.000000 2.374899 3.181197 1.097604 3.132541 2.372865 3.826159 4.004675 2.376252 0.000000 2.714158 2.215131 2.217199 2.148257 1.558947 1.564262 3.181011 1.564057 3.179669 0.000000 3.152027 2.362715 2.363184 3.718111 1.095496 3.154103 2.826061 3.153028 2.823855 2.360618 0.000000 3.196083 2.378934 3.825140 2.376438 3.165718 1.096539 2.845044 3.199238 4.922688 2.373738 3.988045 0.000000 3.197639 3.822000 2.378190 2.374321 3.164475 3.199084 4.919706 1.096635 2.841042 2.373965 3.987368 4.029122 0.000000 3.811443 3.172594 3.174259 3.119917 2.368864 2.369947 4.012183 2.369937 4.008973 1.097344 2.815932 2.827182 2.827820 0.000000 1.492380 2.715482 2.741931 2.700304 3.542605 3.539311 3.064268 3.558858 3.114522 4.205709 4.342607 4.331762 4.360062 5.303028 0.000000 4.392102 5.520731 5.384529 5.458872 6.325196 6.399135 5.563635 6.280720 5.327520 7.101102 6.958702 7.071482 6.877499 8.197388 2.910803 0.000000 2.523661 4.024213 3.301877 3.296723 4.539557 4.552064 4.544097 3.921945 3.344136 5.009564 5.365893 5.374266 4.390876 6.072132 1.530062 2.536413 0.000000 2.114114 2.968896 3.610990 2.963531 4.153896 3.623265 3.088205 4.168854 4.147270 4.644496 4.990662 4.170798 5.003153 5.716829 1.108322 2.936573 2.165593 0.000000 2.141058 2.994712 3.092450 3.594796 3.718295 4.179348 3.070077 4.249744 3.248691 4.722202 4.280784 4.988043 5.093670 5.798025 1.106655 2.717446 2.176088 1.768315 0.000000 3.872492 5.243531 4.814937 4.620137 5.960542 5.810408 5.553067 5.423173 4.812878 6.461147 6.751848 6.499375 5.866409 7.534931 2.550573 1.489755 1.543778 2.671220 2.901539 0.000000 4.793321 5.891865 5.544983 6.014456 6.504850 6.925275 5.919736 6.630010 5.292195 7.448874 7.002616 7.689825 7.206545 8.531676 3.396249 1.094938 3.015053 3.680042 2.914829 2.253164 0.000000 4.674557 5.579860 5.863687 5.724302 6.593962 6.478612 5.436798 6.726172 5.959301 7.367648 7.218655 7.020417 7.426585 8.460288 3.202917 1.090504 3.241236 2.879662 2.965924 2.258991 1.868094 0.000000 2.653133 4.178028 3.339654 2.868662 4.632660 4.315498 4.868272 3.502092 3.522051 4.753857 5.576177 5.081966 3.793441 5.754874 2.159832 3.456836 1.100222 2.607367 3.071931 2.171801 4.036221 4.092454 0.000000 2.882651 4.368520 3.144251 3.775027 4.533253 5.014009 4.947430 3.983021 2.824469 5.152443 5.225045 5.956696 4.336615 6.173218 2.161843 2.940724 1.103463 3.067189 2.442919 2.183284 3.027991 3.828426 1.767252 0.000000 4.154219 5.435247 5.296924 4.633817 6.338785 5.794195 5.715705 5.663132 5.485107 6.646895 7.219824 6.326037 6.108116 7.700865 2.921662 2.126683 2.161685 2.645924 3.483485 1.103194 3.115883 2.450365 2.387689 3.061328 0.000000 4.680000 6.140964 5.392720 5.328097 6.688320 6.640216 6.537506 5.948946 5.224791 7.144661 7.463335 7.372220 6.220802 8.188510 3.481549 2.138216 2.167588 3.735805 3.800740 1.103747 2.576549 3.049625 2.567263 2.415208 1.768671 0.000000 2.7456126 0.5526884 0.5371732 Grimme-D2 -0.0183811999 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 0 forward 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,.2544,-.0138;1.3635,1.3644,.0822;1.0133,-.5386,-1.1353;.9428,-.5346,1.018;2.1397,.5439,-1.0044;2.0604,.5249,1.1995;1.1922,2.449,.0555;1.7088,-1.3849,-.0257;.5776,-.885,-2.0823;2.8264,-.2919,.1019;2.6606,.9912,-1.8576;2.5039,.8863,2.1358;1.8859,-2.4675,-.0152;3.8991,-.515,.1431;-1.5983,.5992,-.0936;-3.5359,.8176,-.1905;-2.0829,-.8602,.0037;-1.5264,1.1975,.8171;-1.4278,1.1099,-1.0434;-3.5559,-.6023,.3274;-3.7875,.9509,-1.2493;-3.9049,1.6344,.4399;-1.5156,-1.4379,.7519;-1.9537,-1.3536,-.9723;-3.7357,-.6317,1.4126;-4.2797,-1.28,-.1519; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,.2544,-.0138;1.3634,1.3644,.0822;1.0133,-.5386,-1.1353;.9428,-.5346,1.018;2.1397,.5439,-1.0044;2.0604,.5249,1.1996;1.1921,2.449,.0555;1.7088,-1.3849,-.0257;.5776,-.885,-2.0823;2.8264,-.2919,.1019;2.6606,.9912,-1.8576;2.5039,.8863,2.1358;1.8858,-2.4675,-.0152;3.8991,-.515,.143;-1.5983,.5992,-.0936;-3.5359,.8176,-.1905;-2.0829,-.8602,.0037;-1.5264,1.1975,.8171;-1.4278,1.11,-1.0434;-3.5559,-.6023,.3274;-3.7875,.9509,-1.2493;-3.9049,1.6344,.4399;-1.5157,-1.4379,.7519;-1.9537,-1.3536,-.9723;-3.7357,-.6317,1.4126;-4.2797,-1.28,-.1519; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183871995 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2436,.2537,-.0206;1.3051,1.3703,.0734;.954,-.5366,-1.1467;.8827,-.5289,1.0055;2.0799,.5476,-1.0138;2.0012,.5306,1.1897;1.1325,2.4546,.0426;1.649,-1.3816,-.0372;.5182,-.879,-2.095;2.7661,-.2877,.0919;2.5988,.9955,-1.8675;2.445,.8897,2.1269;1.8267,-2.4642,-.0241;3.8385,-.5108,.1331;-1.6879,.6107,-.1058;-3.5804,.8218,-.2005;-2.1418,-.8579,-.006;-1.5648,1.1964,.8083;-1.4605,1.1082,-1.0519;-3.6152,-.6,.3176;-3.8482,.953,-1.2567;-3.9643,1.6352,.4277;-1.5708,-1.4337,.7411;-2.0124,-1.35,-.9827;-3.7951,-.6284,1.4029;-4.3408,-1.2764,-.1607; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183918265 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2604,.2484,-.0168;1.3057,1.3724,.075;.9537,-.539,-1.148;.8814,-.5268,1.0027;2.0791,.5472,-1.0128;2.001,.5325,1.19;1.1321,2.4564,.0395;1.6482,-1.3823,-.0388;.518,-.8769,-2.098;2.7648,-.2875,.092;2.5954,.9959,-1.8673;2.4449,.889,2.1284;1.8263,-2.4651,-.0227;3.8368,-.5105,.1333;-1.7179,.618,-.1079;-3.5664,.8219,-.2002;-2.1413,-.8594,-.0057;-1.5448,1.1894,.8079;-1.4355,1.1006,-1.048;-3.6154,-.6016,.3179;-3.8494,.951,-1.2539;-3.9642,1.632,.4257;-1.5672,-1.4332,.7404;-2.0121,-1.3506,-.9829;-3.7954,-.6291,1.4033;-4.3425,-1.2767,-.1596; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183943946 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2784,.2425,-.0122;1.3066,1.375,.0769;.9533,-.5419,-1.1497;.8798,-.5243,.9993;2.078,.5466,-1.0115;2.0007,.5347,1.1902;1.1317,2.4585,.0359;1.6472,-1.3832,-.0407;.5178,-.8745,-2.1014;2.7632,-.2873,.0922;2.5912,.9963,-1.867;2.4445,.8881,2.1302;1.8257,-2.4662,-.0211;3.8349,-.5103,.1334;-1.7473,.6249,-.1101;-3.5531,.822,-.2;-2.1408,-.8607,-.0055;-1.5278,1.1805,.8056;-1.4143,1.0916,-1.0416;-3.6157,-.6031,.3183;-3.8495,.9491,-1.2509;-3.9628,1.629,.4235;-1.5639,-1.4317,.7398;-2.012,-1.3514,-.9831;-3.7956,-.6299,1.4037;-4.3442,-1.2765,-.159; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183907065 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2938,.2387,-.0105;1.3078,1.3776,.0783;.9532,-.5441,-1.1516;.8809,-.5238,.9989;2.0772,.5462,-1.0108;2.0009,.5365,1.1909;1.1301,2.4598,.0334;1.6467,-1.3845,-.0419;.5164,-.8729,-2.1034;2.7619,-.2873,.0925;2.5888,.9967,-1.8667;2.4444,.8873,2.1316;1.8253,-2.4671,-.02;3.8333,-.51,.1332;-1.7791,.6323,-.1124;-3.5388,.8225,-.1998;-2.1402,-.8621,-.0054;-1.5157,1.1706,.8032;-1.3978,1.082,-1.0348;-3.616,-.6049,.3188;-3.8484,.9469,-1.2478;-3.9605,1.6261,.4211;-1.5614,-1.4301,.7387;-2.0118,-1.3524,-.9831;-3.796,-.6307,1.4043;-4.3464,-1.2755,-.1589; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183816429 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3083,.2354,-.0096;1.3094,1.3801,.0795;.9536,-.5463,-1.1536;.8827,-.524,.9995;2.0767,.546,-1.0102;2.0014,.5382,1.1917;1.1283,2.4613,.0313;1.6463,-1.3859,-.0431;.5146,-.8714,-2.1052;2.7606,-.2873,.0928;2.5872,.9969,-1.8663;2.4447,.8867,2.1333;1.8251,-2.4683,-.019;3.8319,-.5098,.133;-1.8115,.6396,-.1148;-3.5243,.8229,-.1996;-2.1398,-.8632,-.0055;-1.5085,1.1602,.7999;-1.3865,1.0726,-1.0268;-3.6165,-.6067,.3194;-3.8461,.9446,-1.2447;-3.9568,1.6237,.4185;-1.5585,-1.4278,.7382;-2.0115,-1.3537,-.9832;-3.7966,-.6318,1.4048;-4.3491,-1.274,-.1591; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183667953 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3222,.2327,-.0092;1.3113,1.3828,.0806;.9542,-.5485,-1.1557;.8854,-.5247,1.0008;2.0764,.5457,-1.0097;2.0022,.5399,1.1927;1.1264,2.4628,.0294;1.6463,-1.3875,-.0442;.5124,-.87,-2.1069;2.7594,-.2874,.0932;2.5864,.997,-1.8659;2.4454,.8863,2.135;1.8252,-2.4699,-.0182;3.8307,-.5095,.1325;-1.8445,.6468,-.1172;-3.5101,.8234,-.1992;-2.1396,-.8642,-.0058;-1.507,1.1498,.7961;-1.3814,1.0644,-1.0184;-3.6173,-.6086,.3201;-3.8427,.9422,-1.2417;-3.9515,1.6221,.4157;-1.5554,-1.4243,.738;-2.0113,-1.3552,-.9832;-3.7974,-.633,1.4055;-4.3523,-1.272,-.1596; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183452918 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3358,.2302,-.0091;1.3139,1.3855,.0818;.9553,-.5508,-1.158;.8889,-.5257,1.0027;2.0764,.5455,-1.0094;2.0036,.5417,1.1939;1.1244,2.4643,.0277;1.6465,-1.3895,-.0454;.51,-.8688,-2.1084;2.7583,-.2875,.0936;2.5864,.997,-1.8655;2.4468,.8861,2.1369;1.8256,-2.4717,-.0175;3.8296,-.5093,.1319;-1.8777,.6539,-.1197;-3.4969,.8237,-.1989;-2.1398,-.865,-.0064;-1.5116,1.1399,.7923;-1.3822,1.0584,-1.01;-3.6185,-.6106,.3209;-3.8385,.9397,-1.239;-3.9449,1.6216,.4126;-1.5519,-1.419,.7381;-2.011,-1.3569,-.9832;-3.7986,-.6346,1.4063;-4.3563,-1.2695,-.1605; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183132461 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3496,.228,-.009;1.3175,1.3885,.083;.9572,-.5534,-1.1604;.8938,-.5272,1.0053;2.0772,.5453,-1.0093;2.006,.5437,1.1953;1.1227,2.4659,.0262;1.6475,-1.3919,-.0466;.5075,-.8676,-2.1097;2.7576,-.2878,.094;2.5877,.9967,-1.865;2.4494,.8861,2.1388;1.8268,-2.474,-.0171;3.829,-.5091,.131;-1.911,.6607,-.1223;-3.4866,.824,-.1986;-2.1409,-.8652,-.0074;-1.524,1.1313,.7892;-1.3911,1.0566,-1.0022;-3.6208,-.6128,.3218;-3.8347,.9368,-1.2368;-3.9378,1.6228,.4091;-1.5482,-1.4111,.7386;-2.0109,-1.3591,-.9831;-3.8005,-.6368,1.4072;-4.3615,-1.2666,-.1615; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0182641451 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3639,.2259,-.0087;1.323,1.3916,.0843;.9606,-.5564,-1.1631;.9009,-.5291,1.0085;2.0792,.545,-1.0093;2.0103,.5461,1.1971;1.1222,2.4676,.0247;1.6497,-1.395,-.048;.5054,-.8665,-2.1109;2.7578,-.2883,.0944;2.5913,.9959,-1.8643;2.4544,.8865,2.141;1.8295,-2.477,-.0169;3.8292,-.5091,.1297;-1.9431,.6672,-.1252;-3.4838,.8242,-.1984;-2.1437,-.8644,-.0094;-1.5444,1.1247,.7877;-1.4063,1.0612,-.9956;-3.6251,-.6153,.3231;-3.8348,.9329,-1.2358;-3.9337,1.6262,.4051;-1.5448,-1.3992,.7393;-2.0115,-1.3616,-.983;-3.804,-.6402,1.4086;-4.3688,-1.2641,-.1623; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181915442 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3771,.2242,-.0075;1.3308,1.3939,.0857;.9658,-.5592,-1.1648;.9105,-.5308,1.0114;2.0835,.5443,-1.0094;2.0175,.5481,1.1989;1.125,2.4686,.0245;1.6543,-1.3984,-.0492;.5054,-.8663,-2.1108;2.7603,-.2892,.0946;2.5985,.9939,-1.8634;2.4632,.8872,2.1425;1.8346,-2.4803,-.0173;3.8319,-.5098,.1279;-1.968,.6729,-.1279;-3.495,.8239,-.1987;-2.1494,-.8614,-.0123;-1.5704,1.1233,.7888;-1.4283,1.0741,-.992;-3.6327,-.6179,.3244;-3.8472,.9279,-1.2364;-3.9435,1.6297,.4013;-1.5447,-1.3852,.7392;-2.0144,-1.3628,-.9833;-3.8096,-.6447,1.4102;-4.3772,-1.2651,-.1615; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181249392 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3862,.2233,-.006;1.3391,1.3951,.0867;.9717,-.5609,-1.1652;.921,-.5318,1.0136;2.089,.5433,-1.0092;2.0265,.5493,1.2001;1.131,2.4696,.0213;1.6604,-1.4011,-.0498;.5079,-.8636,-2.1116;2.7652,-.2904,.0946;2.6032,.9928,-1.8633;2.4735,.8864,2.1441;1.8405,-2.4832,-.0158;3.8364,-.5111,.126;-1.9883,.6781,-.1304;-3.5128,.8226,-.1992;-2.1576,-.8565,-.0156;-1.5767,1.1171,.7905;-1.4239,1.0801,-.9872;-3.6427,-.6202,.3257;-3.8674,.9195,-1.236;-3.9633,1.6284,.3976;-1.5454,-1.3705,.7363;-2.0211,-1.3617,-.9847;-3.8171,-.6497,1.412;-4.3878,-1.2686,-.1585; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0180218669 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,.2234,-.004;1.3464,1.394,.0877;.977,-.5621,-1.1638;.9285,-.5318,1.0133;2.0946,.542,-1.0091;2.0344,.5491,1.2003;1.1425,2.468,.027;1.6663,-1.4025,-.0498;.5141,-.8685,-2.1075;2.7712,-.2919,.0943;2.6147,.9889,-1.8622;2.4861,.8873,2.1412;1.8489,-2.4837,-.0177;3.8437,-.5133,.1243;-1.9988,.6827,-.1319;-3.5267,.8216,-.1998;-2.1653,-.8529,-.0179;-1.6247,1.1358,.7884;-1.482,1.1022,-.9916;-3.65,-.6226,.3266;-3.8935,.9144,-1.237;-3.9965,1.6234,.3966;-1.5536,-1.365,.7333;-2.0304,-1.3551,-.9881;-3.8233,-.6515,1.4131;-4.3919,-1.2771,-.1545; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179684661 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3963,.2233,-.0025;1.3541,1.3937,.0887;.9824,-.5631,-1.1627;.9373,-.5318,1.014;2.1005,.5407,-1.0088;2.0432,.5487,1.2003;1.1493,2.4685,.0273;1.6727,-1.4038,-.0496;.518,-.8694,-2.1069;2.7777,-.2932,.0937;2.6174,.988,-1.8627;2.4936,.8864,2.1421;1.8535,-2.4853,-.0169;3.8489,-.515,.1236;-2.019,.6899,-.1341;-3.546,.8181,-.2004;-2.1732,-.8476,-.0204;-1.6199,1.1373,.7873;-1.4681,1.1027,-.9916;-3.6589,-.6251,.3275;-3.8996,.911,-1.2368;-4.0017,1.6198,.3969;-1.5559,-1.3599,.728;-2.0367,-1.3491,-.9911;-3.8272,-.6531,1.4147;-4.3976,-1.2839,-.1517; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178858764 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4026,.2233,-.0006;1.3628,1.3936,.0899;.9884,-.5642,-1.1615;.9472,-.5315,1.0144;2.1066,.5394,-1.0083;2.053,.5485,1.201;1.1584,2.4688,.0249;1.6796,-1.4054,-.0492;.5227,-.8673,-2.1066;2.7848,-.2945,.093;2.6205,.9873,-1.8636;2.5058,.8833,2.143;1.8609,-2.4871,-.014;3.8558,-.5174,.1221;-2.0356,.6943,-.1359;-3.5628,.8167,-.2012;-2.1833,-.842,-.0235;-1.6325,1.1362,.7858;-1.4829,1.1056,-.989;-3.6697,-.6277,.3285;-3.9288,.9015,-1.2372;-4.0322,1.6153,.3936;-1.5593,-1.35,.7226;-2.0474,-1.3429,-.9948;-3.8352,-.6564,1.4163;-4.4091,-1.289,-.1477; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178017350 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4076,.224,.0017;1.3714,1.3927,.091;.9942,-.565,-1.1596;.9565,-.5309,1.0144;2.1131,.538,-1.0081;2.063,.5478,1.2009;1.1684,2.4677,.0282;1.6869,-1.4064,-.0486;.528,-.87,-2.1034;2.7928,-.296,.0921;2.6269,.9854,-1.8639;2.5165,.883,2.1419;1.8676,-2.4878,-.0142;3.8637,-.5193,.12;-2.0516,.6998,-.138;-3.5829,.8141,-.2015;-2.1934,-.8377,-.0263;-1.6568,1.1448,.7828;-1.4995,1.1133,-.9928;-3.6797,-.6302,.3294;-3.9379,.8992,-1.2381;-4.0485,1.6127,.3932;-1.5673,-1.3453,.7181;-2.0573,-1.3372,-.9982;-3.8418,-.658,1.4176;-4.4158,-1.2957,-.1449; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177151188 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4129,.2244,.003;1.38,1.3921,.0923;1.0001,-.566,-1.1577;.9658,-.5302,1.0146;2.1195,.5366,-1.0078;2.073,.5471,1.201;1.1799,2.4676,.0304;1.6941,-1.4073,-.0479;.5342,-.8723,-2.1011;2.8006,-.2973,.0912;2.6323,.9835,-1.8644;2.5288,.8817,2.1411;1.8751,-2.4887,-.0131;3.8714,-.5215,.118;-2.0697,.7051,-.1394;-3.5985,.812,-.2029;-2.2038,-.8331,-.0289;-1.6634,1.148,.7845;-1.5208,1.1217,-.9912;-3.6902,-.6326,.33;-3.9675,.8924,-1.2388;-4.0744,1.6069,.3918;-1.5743,-1.3408,.7123;-2.0688,-1.3294,-1.0026;-3.8492,-.6594,1.4187;-4.424,-1.3032,-.141; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176318439 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4187,.2252,.0061;1.3889,1.3918,.0934;1.0056,-.5667,-1.1562;.9751,-.5296,1.0147;2.1257,.5353,-1.0076;2.083,.5466,1.2012;1.1899,2.4679,.0295;1.7009,-1.4085,-.0473;.5383,-.8712,-2.1001;2.808,-.2987,.0901;2.6369,.9821,-1.8651;2.5417,.8788,2.1411;1.8824,-2.49,-.0109;3.8785,-.5238,.1156;-2.0841,.709,-.1414;-3.6182,.8098,-.2027;-2.214,-.8287,-.0323;-1.6966,1.1556,.7771;-1.5277,1.1249,-.9954;-3.7007,-.6347,.3309;-3.9798,.8865,-1.2384;-4.0963,1.6036,.3899;-1.5784,-1.333,.7071;-2.0805,-1.3244,-1.0065;-3.8574,-.6623,1.42;-4.4348,-1.3073,-.1377; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175477294 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4234,.2261,.0067;1.3975,1.391,.0946;1.0114,-.5673,-1.154;.9837,-.5288,1.0151;2.1321,.5339,-1.0073;2.093,.5456,1.2011;1.202,2.4673,.0328;1.7079,-1.4092,-.0464;.5442,-.8737,-2.0967;2.816,-.3002,.0892;2.6429,.9802,-1.8655;2.5535,.8779,2.1397;1.8891,-2.4905,-.0102;3.8865,-.5261,.1131;-2.1016,.7144,-.1431;-3.6348,.8071,-.2042;-2.2242,-.8246,-.0346;-1.6977,1.1574,.7846;-1.5592,1.137,-.9936;-3.7109,-.6372,.3315;-3.9975,.8813,-1.2403;-4.1152,1.5996,.3881;-1.5865,-1.329,.7016;-2.0918,-1.3175,-1.0105;-3.8649,-.6633,1.4211;-4.4424,-1.3142,-.1344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174623501 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4287,.2269,.0101;1.4064,1.3905,.0957;1.0167,-.5681,-1.1522;.9928,-.5278,1.015;2.1384,.5326,-1.0072;2.103,.5449,1.201;1.2135,2.4674,.035;1.7146,-1.41,-.0457;.5496,-.8759,-2.0944;2.8236,-.3017,.0881;2.6478,.9784,-1.8664;2.565,.8769,2.1388;1.8952,-2.4913,-.0094;3.8939,-.5285,.111;-2.1177,.7186,-.1439;-3.6511,.8051,-.2048;-2.2348,-.8205,-.038;-1.7265,1.1668,.7757;-1.5631,1.1406,-.997;-3.7213,-.6394,.3322;-4.0244,.8748,-1.2401;-4.1409,1.594,.387;-1.5935,-1.3259,.6948;-2.1037,-1.3103,-1.0155;-3.8717,-.6645,1.4223;-4.4502,-1.3211,-.1307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173841820 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4345,.2281,.0113;1.4157,1.3904,.0969;1.0223,-.5686,-1.1504;1.0021,-.527,1.0157;2.1447,.5313,-1.0069;2.1134,.5444,1.2014;1.2227,2.4677,.0336;1.7213,-1.4112,-.0449;.5527,-.8738,-2.0929;2.831,-.3033,.0871;2.6521,.9771,-1.8672;2.5776,.874,2.1394;1.9015,-2.4927,-.0067;3.9009,-.5311,.1085;-2.1328,.7223,-.1465;-3.671,.8027,-.205;-2.2455,-.8163,-.0411;-1.7356,1.1647,.7791;-1.5863,1.1466,-.996;-3.7324,-.6416,.3329;-4.0309,.8704,-1.2409;-4.1572,1.5922,.385;-1.5973,-1.3171,.6903;-2.1149,-1.3064,-1.0187;-3.88,-.6672,1.4234;-4.4619,-1.3245,-.1279; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172958520 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4395,.2293,.0142;1.4247,1.3895,.098;1.0277,-.5689,-1.148;1.0111,-.5257,1.0157;2.1513,.5299,-1.007;2.1238,.5435,1.2008;1.2356,2.4668,.0381;1.7281,-1.4115,-.044;.5587,-.8772,-2.0888;2.8393,-.3049,.0858;2.6581,.9749,-1.8681;2.5893,.8739,2.1373;1.9073,-2.4928,-.0069;3.9092,-.5338,.1059;-2.1516,.7269,-.1473;-3.6852,.8007,-.2061;-2.2566,-.8133,-.044;-1.7549,1.1724,.7754;-1.5999,1.1528,-.9983;-3.7428,-.6438,.3333;-4.0567,.8652,-1.2422;-4.1823,1.5869,.384;-1.6086,-1.3163,.6837;-2.1273,-1.2997,-1.0235;-3.8872,-.6679,1.4242;-4.4689,-1.3316,-.1249; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172174635 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4462,.2305,.0162;1.4344,1.3897,.0992;1.0331,-.5694,-1.1464;1.0205,-.5248,1.0165;2.1576,.5287,-1.0068;2.1343,.5431,1.2012;1.2452,2.4676,.0375;1.7345,-1.4127,-.0432;.5616,-.876,-2.0873;2.8465,-.3064,.0846;2.6628,.9733,-1.869;2.6021,.8716,2.1376;1.9134,-2.4943,-.0047;3.9159,-.5364,.1034;-2.1656,.7301,-.1494;-3.7056,.7983,-.2066;-2.2678,-.8093,-.0472;-1.7702,1.1731,.7749;-1.618,1.1581,-.9985;-3.7543,-.6459,.3338;-4.0729,.8609,-1.2419;-4.1954,1.5849,.3834;-1.6125,-1.309,.6789;-2.139,-1.2953,-1.0271;-3.8957,-.6702,1.4252;-4.48,-1.3358,-.1222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0171295167 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4514,.232,.0187;1.4436,1.3891,.1002;1.0384,-.5694,-1.1439;1.0296,-.5235,1.0171;2.1642,.5273,-1.0068;2.145,.5422,1.2007;1.2581,2.4672,.0399;1.7412,-1.413,-.0422;.5668,-.8774,-2.0837;2.8549,-.3081,.0834;2.6683,.9713,-1.8701;2.6145,.8706,2.136;1.9189,-2.4945,-.0037;3.9242,-.5394,.1004;-2.1846,.7337,-.1517;-3.7197,.7969,-.2061;-2.2791,-.8066,-.0503;-1.7866,1.1778,.7726;-1.6345,1.1627,-1.0011;-3.7651,-.648,.3339;-4.0846,.8577,-1.2424;-4.2292,1.5788,.3823;-1.6227,-1.3063,.6728;-2.1519,-1.2906,-1.0314;-3.9039,-.6717,1.4256;-4.4892,-1.3411,-.1197; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170534279 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4579,.2334,.0214;1.4533,1.3892,.1014;1.0434,-.5696,-1.1422;1.0385,-.5224,1.0178;2.1705,.5261,-1.0068;2.1554,.5417,1.2009;1.2694,2.4678,.0408;1.7472,-1.4138,-.0415;.5701,-.8771,-2.0817;2.8619,-.3098,.0821;2.6737,.9694,-1.8709;2.628,.8687,2.1353;1.9247,-2.4955,-.0024;3.931,-.5423,.0973;-2.1978,.7372,-.1518;-3.739,.7935,-.2088;-2.2902,-.8029,-.0532;-1.8058,1.1812,.7725;-1.6516,1.1694,-1.0009;-3.7763,-.6501,.3346;-4.1176,.85,-1.2431;-4.2267,1.5782,.3817;-1.6287,-1.3014,.6674;-2.1646,-1.2846,-1.0356;-3.913,-.6736,1.4266;-4.4993,-1.3456,-.1172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0169700347 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4637,.235,.0235;1.4626,1.389,.1024;1.0486,-.5697,-1.1398;1.0474,-.5211,1.0187;2.1769,.5248,-1.0068;2.1659,.5411,1.2007;1.2813,2.4681,.0422;1.7533,-1.4144,-.0404;.5739,-.8774,-2.0785;2.8695,-.3115,.0809;2.6791,.9672,-1.8719;2.6407,.8673,2.1341;1.9299,-2.4961,-.0009;3.9382,-.5455,.0947;-2.2156,.7396,-.1559;-3.7541,.7928,-.2069;-2.3011,-.8006,-.0566;-1.8213,1.1837,.7701;-1.668,1.1741,-1.0036;-3.7868,-.6521,.3347;-4.1218,.8496,-1.2414;-4.2655,1.5724,.3822;-1.6362,-1.2981,.6614;-2.1775,-1.2811,-1.0398;-3.9209,-.6754,1.427;-4.5087,-1.3505,-.1147; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183737145 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2119,.2632,-.0273;1.3037,1.3666,.0707;.9544,-.5324,-1.1442;.8848,-.5322,1.0103;2.0813,.5483,-1.0154;2.0016,.5273,1.1891;1.1336,2.4515,.0481;1.6505,-1.3801,-.0345;.5189,-.8829,-2.0898;2.7686,-.2879,.0916;2.6043,.995,-1.8679;2.4446,.8911,2.1243;1.8269,-2.4627,-.0266;3.8415,-.5111,.1327;-1.6269,.5959,-.1017;-3.6095,.8216,-.2009;-2.1422,-.8543,-.0068;-1.6062,1.2067,.8056;-1.5133,1.1199,-1.0551;-3.6147,-.5964,.3169;-3.8449,.9569,-1.2622;-3.9636,1.6418,.4317;-1.5786,-1.434,.7424;-2.0131,-1.3491,-.9821;-3.7945,-.6269,1.4021;-4.3367,-1.2754,-.1633; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183657970 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1967,.2676,-.0302;1.3029,1.3649,.0695;.9544,-.5304,-1.143;.8855,-.5335,1.0124;2.0819,.5486,-1.016;2.0017,.5257,1.1887;1.1345,2.45,.0506;1.6511,-1.3793,-.0333;.5195,-.8848,-2.0874;2.7697,-.2881,.0915;2.6065,.9948,-1.868;2.4442,.8919,2.1231;1.8267,-2.4619,-.0278;3.843,-.5112,.1324;-1.5961,.5883,-.0997;-3.6246,.8215,-.201;-2.1421,-.8524,-.0073;-1.6259,1.2096,.8026;-1.5394,1.1235,-1.0543;-3.6144,-.5943,.3165;-3.8432,.959,-1.2649;-3.9632,1.6451,.4337;-1.5828,-1.4343,.7431;-2.0136,-1.3489,-.9818;-3.7942,-.6261,1.4017;-4.3342,-1.275,-.1649; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183592469 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1822,.2717,-.0328;1.3019,1.3632,.0683;.9542,-.5284,-1.1418;.8859,-.5346,1.0141;2.0824,.5489,-1.0166;2.0017,.5241,1.1881;1.1357,2.4486,.053;1.6517,-1.3783,-.032;.5205,-.8868,-2.0852;2.771,-.2882,.0913;2.6081,.9948,-1.8682;2.4433,.8927,2.1219;1.826,-2.461,-.029;3.8445,-.5112,.132;-1.5651,.5806,-.0977;-3.6404,.8215,-.2013;-2.1416,-.8503,-.0077;-1.6429,1.2094,.7978;-1.5634,1.1241,-1.0502;-3.6139,-.5918,.316;-3.8419,.9613,-1.2675;-3.9631,1.6486,.4356;-1.5874,-1.4354,.7437;-2.0143,-1.3489,-.9815;-3.7937,-.6253,1.4011;-4.331,-1.2748,-.1664; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183553962 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1682,.2755,-.035;1.3005,1.3614,.0672;.9537,-.5263,-1.1404;.8859,-.5354,1.0157;2.0828,.5491,-1.0171;2.0016,.5224,1.1874;1.1373,2.4473,.0554;1.6523,-1.3772,-.0308;.5218,-.8889,-2.0831;2.7723,-.2884,.0912;2.6092,.9948,-1.8684;2.4421,.8937,2.1206;1.8249,-2.4601,-.0303;3.846,-.5112,.1315;-1.534,.5726,-.0957;-3.6569,.8216,-.2015;-2.1406,-.8481,-.0082;-1.6563,1.2068,.7922;-1.5841,1.1222,-1.0442;-3.6132,-.589,.3154;-3.841,.964,-1.27;-3.9635,1.6523,.4375;-1.5926,-1.4374,.7442;-2.0151,-1.3493,-.981;-3.7932,-.6244,1.4005;-4.327,-1.2751,-.1679; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183554240 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1552,.279,-.037;1.2989,1.3595,.066;.953,-.5242,-1.1389;.8855,-.536,1.017;2.083,.5493,-1.0175;2.0014,.5206,1.1864;1.1393,2.446,.0578;1.6527,-1.3757,-.0295;.5235,-.8911,-2.081;2.7738,-.2885,.0909;2.6097,.9951,-1.8686;2.4403,.8948,2.1192;1.8234,-2.459,-.0316;3.8475,-.5111,.1309;-1.503,.5643,-.0938;-3.6744,.8219,-.2018;-2.139,-.8457,-.0086;-1.6655,1.202,.7864;-1.6008,1.118,-1.0368;-3.6122,-.5858,.3148;-3.8405,.967,-1.2725;-3.9643,1.6562,.4395;-1.5983,-1.4406,.7447;-2.016,-1.3499,-.9805;-3.7926,-.6233,1.3998;-4.3221,-1.2757,-.1693; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183604815 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1433,.2822,-.0388;1.2969,1.3575,.0648;.952,-.5218,-1.1373;.8847,-.5364,1.0182;2.0831,.5495,-1.0178;2.001,.5188,1.1853;1.1415,2.4447,.0603;1.653,-1.374,-.0282;.5255,-.8933,-2.079;2.7754,-.2886,.0906;2.6095,.9955,-1.869;2.438,.8961,2.1177;1.8213,-2.4577,-.033;3.8492,-.5111,.1303;-1.4723,.5557,-.0918;-3.6931,.8222,-.2021;-2.1368,-.8434,-.0091;-1.67,1.1952,.7809;-1.6128,1.1118,-1.0285;-3.6109,-.582,.3139;-3.8407,.9707,-1.2749;-3.9654,1.6603,.4414;-1.6048,-1.445,.7451;-2.0171,-1.3507,-.9799;-3.7917,-.6219,1.3988;-4.3161,-1.2767,-.1707; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183712930 7 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1334,.2848,-.0403;1.2945,1.3554,.0636;.9507,-.5194,-1.1355;.8835,-.5367,1.0193;2.0831,.5497,-1.0181;2.0003,.5169,1.1839;1.1438,2.4433,.0627;1.6532,-1.372,-.0269;.5276,-.8955,-2.0769;2.7771,-.2887,.0903;2.6087,.9961,-1.8695;2.4351,.8975,2.116;1.8186,-2.4561,-.0345;3.851,-.5109,.1296;-1.4424,.5466,-.0897;-3.7135,.8228,-.2025;-2.1339,-.8409,-.0096;-1.6694,1.1867,.7762;-1.62,1.104,-1.0198;-3.6091,-.5776,.313;-3.8415,.975,-1.2771;-3.9669,1.6646,.4434;-1.6121,-1.4506,.7454;-2.0181,-1.3516,-.9793;-3.7905,-.6199,1.3977;-4.3087,-1.2781,-.172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183884251 8 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1263,.2865,-.0416;1.2918,1.3533,.0625;.9493,-.5169,-1.1334;.882,-.5368,1.0203;2.0829,.5499,-1.0183;1.9994,.5148,1.1823;1.1458,2.4418,.0651;1.6533,-1.3698,-.0254;.5295,-.8976,-2.0745;2.779,-.2888,.0898;2.607,.9971,-1.8702;2.4316,.8991,2.1141;1.8154,-2.4543,-.0361;3.853,-.5108,.1289;-1.414,.5372,-.0874;-3.7361,.8236,-.2031;-2.13,-.8385,-.01;-1.6634,1.1767,.773;-1.6219,1.0949,-1.0112;-3.6068,-.5724,.3117;-3.8434,.9803,-1.2792;-3.9687,1.6692,.4455;-1.6201,-1.4575,.7457;-2.019,-1.3524,-.9788;-3.7887,-.6172,1.3963;-4.2998,-1.28,-.173; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184108319 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1234,.287,-.0426;1.289,1.3511,.0613;.9479,-.5145,-1.1313;.8802,-.5369,1.0214;2.0825,.5502,-1.0186;1.9982,.5128,1.1805;1.147,2.44,.0676;1.6531,-1.3673,-.024;.5308,-.8994,-2.0718;2.781,-.2888,.0892;2.6044,.9985,-1.8712;2.4277,.901,2.112;1.8118,-2.4523,-.0378;3.855,-.5106,.1282;-1.3884,.5274,-.085;-3.7617,.8248,-.2038;-2.1252,-.8361,-.0104;-1.6528,1.1658,.7719;-1.6194,1.0855,-1.003;-3.6036,-.5664,.3102;-3.847,.9869,-1.2812;-3.9713,1.6741,.4478;-1.6285,-1.4653,.7458;-2.0194,-1.3529,-.9785;-3.786,-.6135,1.3947;-4.2889,-1.2824,-.1737; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184362777 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1251,.286,-.0433;1.2864,1.349,.0603;.9469,-.5124,-1.1293;.8787,-.5372,1.0227;2.0822,.5505,-1.019;1.997,.511,1.1787;1.1464,2.4381,.0698;1.653,-1.365,-.0226;.5308,-.9007,-2.0687;2.7829,-.2886,.0885;2.6013,1.0001,-1.8726;2.4237,.903,2.1097;1.8084,-2.4503,-.0395;3.857,-.5104,.1275;-1.3668,.5178,-.0822;-3.7903,.8262,-.205;-2.1196,-.8338,-.0108;-1.6389,1.1547,.7733;-1.6135,1.0769,-.9956;-3.5997,-.5595,.3083;-3.8534,.9949,-1.283;-3.9747,1.679,.4502;-1.6369,-1.4733,.7459;-2.0189,-1.3527,-.9784;-3.782,-.6083,1.3927;-4.2765,-1.2852,-.1735; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184606170 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1303,.2836,-.0436;1.2844,1.3473,.0594;.9467,-.5111,-1.1277;.8781,-.538,1.0242;2.0821,.551,-1.0196;1.9959,.5096,1.1772;1.1435,2.436,.0717;1.6531,-1.3632,-.0213;.5295,-.9014,-2.0655;2.7847,-.2883,.0878;2.5984,1.0019,-1.8742;2.4208,.9051,2.1076;1.8061,-2.4487,-.041;3.8587,-.5101,.1272;-1.3499,.5092,-.0792;-3.8214,.8278,-.2064;-2.1138,-.8316,-.0114;-1.6241,1.1445,.7773;-1.6069,1.0706,-.9889;-3.5952,-.552,.306;-3.8636,1.0036,-1.2843;-3.9793,1.6833,.4525;-1.6443,-1.4802,.7459;-2.0172,-1.3516,-.9789;-3.7764,-.6017,1.3906;-4.2636,-1.2882,-.172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184830199 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1364,.2802,-.0435;1.2834,1.3458,.0588;.9477,-.5109,-1.1267;.8787,-.5394,1.0261;2.0824,.5515,-1.0206;1.9955,.5087,1.1763;1.1386,2.4339,.0728;1.6539,-1.3623,-.0203;.5272,-.9017,-2.0627;2.7862,-.2878,.087;2.5965,1.0035,-1.8759;2.4197,.9068,2.1058;1.8062,-2.4478,-.0421;3.8602,-.5095,.1271;-1.3367,.5022,-.0758;-3.8544,.8291,-.2083;-2.1086,-.8291,-.0122;-1.6086,1.1355,.7837;-1.5978,1.0671,-.982;-3.5906,-.5442,.3034;-3.8783,1.0119,-1.2853;-3.9855,1.6865,.4541;-1.6502,-1.4848,.7456;-2.0143,-1.3494,-.9798;-3.7694,-.5939,1.3886;-4.2518,-1.2911,-.1685; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184871940 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1431,.2762,-.0428;1.2834,1.3445,.0585;.9499,-.5118,-1.1263;.8808,-.5414,1.0281;2.0834,.552,-1.0217;1.9962,.5084,1.1757;1.1337,2.4317,.0744;1.6561,-1.3623,-.0196;.5262,-.9035,-2.0601;2.7879,-.2871,.0862;2.5963,1.0047,-1.8773;2.4203,.9087,2.1041;1.8087,-2.4476,-.0432;3.8621,-.5085,.1268;-1.3266,.4971,-.0718;-3.8885,.8298,-.2104;-2.1042,-.8259,-.0135;-1.6014,1.1281,.7904;-1.6011,1.0683,-.9749;-3.5866,-.5365,.3007;-3.8977,1.0201,-1.2868;-3.9933,1.6896,.4548;-1.6574,-1.4884,.7455;-2.0113,-1.3463,-.9813;-3.7609,-.5844,1.3868;-4.2402,-1.2948,-.1639; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185208814 14 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1457,.273,-.0423;1.2836,1.3432,.0581;.9525,-.5133,-1.1263;.8841,-.544,1.0301;2.0844,.5524,-1.0228;1.9975,.5082,1.1759;1.1251,2.4297,.0716;1.659,-1.3632,-.019;.5241,-.902,-2.0598;2.7893,-.2861,.0856;2.5956,1.0059,-1.8788;2.4244,.9083,2.1035;1.8159,-2.4482,-.0418;3.8631,-.507,.1275;-1.3186,.4954,-.0679;-3.9195,.8292,-.213;-2.1023,-.8225,-.0155;-1.5688,1.1194,.8034;-1.559,1.0679,-.9656;-3.5848,-.53,.2984;-3.9292,1.0217,-1.286;-4.0068,1.6871,.4521;-1.6578,-1.4867,.7423;-2.0074,-1.34,-.9847;-3.7515,-.5739,1.3862;-4.2358,-1.2977,-.1538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184845516 15 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1542,.2675,-.0406;1.2842,1.3417,.0583;.9554,-.5159,-1.1262;.8881,-.5465,1.0317;2.0859,.5522,-1.0235;1.9999,.5084,1.1757;1.122,2.4269,.0735;1.6635,-1.3642,-.0188;.5271,-.9072,-2.0579;2.7918,-.2852,.085;2.5974,1.0062,-1.8794;2.4274,.9104,2.1018;1.823,-2.4485,-.0427;3.8665,-.5043,.1264;-1.3125,.4946,-.0632;-3.9498,.828,-.2159;-2.101,-.8164,-.0187;-1.5786,1.1165,.8097;-1.5912,1.0839,-.9586;-3.5836,-.524,.2969;-3.96,1.0244,-1.2902;-4.0201,1.6904,.4507;-1.6673,-1.4888,.7395;-2.0075,-1.3322,-.989;-3.742,-.5616,1.3861;-4.2276,-1.3042,-.1452; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184606089 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1557,.2647,-.0393;1.2866,1.3391,.0585;.9601,-.5188,-1.1258;.8945,-.5496,1.0331;2.0885,.5519,-1.0246;2.0042,.508,1.1757;1.1221,2.4242,.0755;1.6704,-1.3655,-.0185;.5319,-.9133,-2.0565;2.7962,-.284,.084;2.5997,1.0064,-1.8802;2.4319,.9118,2.1009;1.8314,-2.4496,-.0435;3.8712,-.5015,.1246;-1.3102,.4964,-.0574;-3.981,.8252,-.2192;-2.1024,-.8097,-.0223;-1.5753,1.1134,.8203;-1.5809,1.0864,-.9451;-3.5849,-.5179,.2959;-3.9967,1.0191,-1.2954;-4.0413,1.6905,.443;-1.6746,-1.4895,.7328;-2.0105,-1.3211,-.9951;-3.7363,-.5514,1.3865;-4.2233,-1.3084,-.1358; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184315170 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1593,.2614,-.0374;1.2883,1.3369,.0589;.9633,-.5216,-1.1251;.9002,-.5527,1.0346;2.0904,.5512,-1.0249;2.0085,.5074,1.1758;1.12,2.4215,.0732;1.6771,-1.3665,-.0181;.5354,-.9151,-2.0563;2.8008,-.2829,.0833;2.5988,1.007,-1.8815;2.4371,.9113,2.1007;1.8414,-2.4503,-.042;3.8761,-.4982,.123;-1.3046,.4995,-.0525;-4.0081,.8205,-.2229;-2.1062,-.8024,-.0273;-1.5497,1.1079,.8302;-1.5831,1.1032,-.9386;-3.5886,-.5127,.296;-4.0473,1.0057,-1.2977;-4.0643,1.6895,.4345;-1.6778,-1.4866,.7218;-2.0147,-1.3064,-1.0041;-3.7307,-.54,1.3882;-4.2245,-1.3118,-.1227; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183839857 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1635,.2581,-.0363;1.291,1.3344,.0594;.9673,-.5242,-1.1244;.9063,-.5553,1.0353;2.093,.5504,-1.0255;2.0133,.5065,1.1755;1.1217,2.4187,.0754;1.6839,-1.3674,-.0181;.5408,-.9211,-2.0547;2.8062,-.2822,.082;2.5999,1.0071,-1.8825;2.4415,.9119,2.0998;1.8495,-2.451,-.0428;3.8822,-.4953,.1203;-1.3048,.5031,-.0461;-4.0327,.8164,-.2285;-2.1096,-.7938,-.0314;-1.5712,1.1085,.847;-1.5705,1.1131,-.9182;-3.5916,-.5086,.2975;-4.0965,.9915,-1.3066;-4.0871,1.692,.4231;-1.6864,-1.4922,.7107;-2.0238,-1.2883,-1.0137;-3.7257,-.5279,1.391;-4.2217,-1.3193,-.1099; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183418842 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1628,.2562,-.0335;1.2935,1.3318,.0599;.9707,-.5265,-1.1229;.9124,-.5573,1.036;2.0952,.5495,-1.0259;2.0184,.5056,1.1753;1.1237,2.4162,.0774;1.6906,-1.3681,-.0176;.5454,-.9269,-2.0525;2.8116,-.2816,.081;2.6007,1.007,-1.8834;2.447,.9125,2.0988;1.8578,-2.4515,-.0433;3.888,-.4928,.1176;-1.3019,.5062,-.0396;-4.054,.8113,-.2325;-2.1147,-.7866,-.0378;-1.538,1.1004,.8546;-1.5809,1.1296,-.9118;-3.5954,-.504,.2988;-4.1457,.971,-1.3126;-4.1185,1.6909,.4062;-1.6925,-1.4933,.6949;-2.0327,-1.27,-1.026;-3.7184,-.5131,1.394;-4.2219,-1.3239,-.0943; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183029820 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.168,.2528,-.0318;1.2956,1.3299,.061;.9734,-.5284,-1.1221;.9182,-.5602,1.0375;2.097,.549,-1.026;2.0233,.5046,1.1751;1.1239,2.4138,.0769;1.6969,-1.3687,-.0175;.548,-.9274,-2.0517;2.8167,-.2809,.0796;2.599,1.0081,-1.8847;2.4515,.9116,2.0988;1.8644,-2.452,-.0428;3.8933,-.4907,.115;-1.2991,.5094,-.0347;-4.0767,.8053,-.24;-2.1201,-.7784,-.0435;-1.5454,1.0994,.8698;-1.5687,1.1393,-.8973;-3.5994,-.4996,.3025;-4.203,.9513,-1.3163;-4.1295,1.6959,.3996;-1.6962,-1.4948,.6786;-2.0428,-1.2514,-1.0373;-3.7128,-.5008,1.3988;-4.2246,-1.3263,-.0774; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0182501660 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1688,.2507,-.029;1.2986,1.3272,.0617;.9765,-.5305,-1.1205;.925,-.562,1.0381;2.099,.5481,-1.0267;2.0291,.5034,1.1746;1.1261,2.4111,.0793;1.7032,-1.3696,-.0174;.5511,-.9322,-2.0494;2.8223,-.2807,.0778;2.5986,1.0082,-1.8862;2.4572,.9118,2.0977;1.8709,-2.4528,-.0435;3.8992,-.4891,.1112;-1.2989,.5134,-.0261;-4.0967,.8005,-.2448;-2.1249,-.7703,-.0497;-1.5383,1.0947,.882;-1.5702,1.1548,-.882;-3.6026,-.495,.3037;-4.2411,.9249,-1.3253;-4.1771,1.6881,.3716;-1.7052,-1.5009,.6632;-2.0533,-1.2313,-1.0495;-3.7053,-.483,1.4014;-4.2229,-1.3347,-.06; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0182240479 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1704,.2489,-.0258;1.3012,1.3253,.0634;.9786,-.5316,-1.1189;.9306,-.5642,1.0396;2.1005,.5479,-1.0268;2.0347,.502,1.1745;1.1289,2.4093,.0824;1.709,-1.3699,-.0175;.554,-.9357,-2.0472;2.8273,-.2803,.076;2.598,1.0089,-1.8871;2.464,.9112,2.0966;1.878,-2.4529,-.0449;3.9047,-.487,.1067;-1.2962,.5151,-.0214;-4.1186,.7924,-.2542;-2.1305,-.7633,-.0565;-1.5297,1.0861,.8939;-1.5663,1.1683,-.8694;-3.606,-.4895,.3091;-4.2875,.9055,-1.3293;-4.1759,1.7022,.3645;-1.7096,-1.5031,.6441;-2.0664,-1.2113,-1.0631;-3.6966,-.4658,1.4078;-4.2239,-1.3359,-.0392; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181836764 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1745,.2459,-.0231;1.3031,1.3237,.0644;.9802,-.5336,-1.1178;.9363,-.5666,1.0414;2.1013,.5471,-1.0272;2.0396,.5013,1.1741;1.1286,2.4072,.0822;1.714,-1.3708,-.0174;.5544,-.936,-2.0457;2.8312,-.2799,.0741;2.5953,1.0095,-1.8888;2.4702,.91,2.0959;1.8844,-2.4536,-.0443;3.9088,-.4854,.1028;-1.294,.5188,-.0134;-4.1355,.7869,-.2605;-2.1359,-.7553,-.0643;-1.529,1.0812,.911;-1.5595,1.1832,-.854;-3.6082,-.4847,.3121;-4.3281,.8763,-1.3353;-4.2175,1.6878,.3394;-1.713,-1.5074,.6221;-2.079,-1.1879,-1.078;-3.6854,-.4445,1.4117;-4.2262,-1.3408,-.0135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181537694 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1745,.2447,-.0189;1.3065,1.3212,.0666;.9822,-.5342,-1.1155;.9434,-.5684,1.0422;2.1027,.5471,-1.0277;2.0464,.4993,1.1737;1.1325,2.4049,.0875;1.7197,-1.3713,-.018;.556,-.9399,-2.0423;2.8368,-.28,.0714;2.5946,1.0103,-1.89;2.477,.9095,2.0948;1.889,-2.4542,-.0469;3.9147,-.4847,.0976;-1.2945,.5209,-.007;-4.1578,.7788,-.27;-2.1407,-.7474,-.0704;-1.5215,1.0761,.9188;-1.5609,1.1917,-.8405;-3.6107,-.4788,.3169;-4.3578,.8524,-1.3436;-4.2293,1.7002,.3201;-1.7233,-1.5142,.6059;-2.0904,-1.1682,-1.0893;-3.6772,-.4258,1.4162;-4.2216,-1.3466,.0065; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181324604 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1777,.242,-.0151;1.3077,1.32,.0683;.9821,-.5357,-1.1142;.9487,-.5713,1.0449;2.1021,.5468,-1.0282;2.0516,.4982,1.1733;1.1311,2.4033,.0881;1.7239,-1.372,-.0184;.5539,-.9391,-2.0408;2.8399,-.2797,.0686;2.5904,1.0115,-1.8918;2.4855,.9072,2.0935;1.8957,-2.4547,-.0474;3.918,-.483,.0914;-1.2877,.5241,.0006;-4.1746,.7698,-.2792;-2.1463,-.7399,-.0781;-1.5192,1.0661,.9393;-1.5496,1.216,-.8224;-3.6134,-.4727,.3213;-4.3888,.8221,-1.3517;-4.2551,1.693,.2955;-1.7231,-1.5091,.585;-2.1021,-1.1471,-1.1027;-3.6668,-.4025,1.421;-4.2248,-1.345,.0323; 1 open 1 0 1 -464.734232594084 -464.773427665293 -0.039195071208 -464.817875339224 -0.044447673931 -464.825500672760 -0.007625333536 -464.826551592477 -0.001050919717 -464.827185817154 -0.000634224678 -464.827411421443 -0.000225604288 -464.827516729259 -0.000105307817 -464.827583647350 -0.000066918091 -464.827606426637 -0.000022779287 -464.827608860295 -0.000002433658 -464.827609526569 -0.000000666274 -464.827593286725 0.000016239844 -464.827594436019 -0.000001149294 -464.827594451483 -0.000000015465 -464.827594459108 -0.000000007625 -464.827594460078 -0.000000000970 -464.827594460349 -0.000000000270 -464.827594460480 -0.000000000131 -464.827594460530 -0.000000000051 -464.827594460548 -0.000000000018 -464.827594460565 -0.000000000017 -464.827594460573 -0.000000000008 -464.827594460578 -0.000000000005 -464.827594461 24 0.5997 4.593577695420e+02 -2.444501787910e+03 8.353258838132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5997 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637623925. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.53D-01 1.81D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.49D-02 7.01D-02. 75 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 1.32D-03 6.05D-03. 75 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 2.68D-05 5.81D-04. 75 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 3.40D-07 8.79D-05. 75 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 4.82D-09 6.81D-06. 75 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 5.63D-11 5.72D-07. 52 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 4.76D-13 6.41D-08. 14 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 3.55D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.51D-16 Solved reduced A of dimension 591 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 191.609 -17.106 128.666 13.255 -4.446 127.232 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 C C C C C C H C H C H H H H C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 0.24161 -0.03264 -0.03377 -0.26223 0.00001 0.01489 0.00071 0.01121 0.00073 -0.04234 -0.00098 -0.00211 -0.00184 -0.00540 0.01461 0.24862 0.08639 0.01361 0.01756 -0.02789 -0.00593 -0.00535 -0.00001 -0.00080 0.00054 0.00293 135.80950 -18.34654 -18.97956 -147.39580 0.00361 8.37236 1.58186 6.30136 1.62872 -23.80063 -2.18918 -4.70680 -4.11629 -12.05807 8.21497 139.74957 48.55726 30.41248 39.23482 -15.67724 -13.24405 -11.96448 -0.03034 -1.79247 1.19824 6.54566 48.46021 -6.54650 -6.77238 -52.59449 0.00129 2.98747 0.56445 2.24848 0.58117 -8.49266 -0.78115 -1.67950 -1.46879 -4.30262 2.93131 49.86612 17.32644 10.85193 13.99996 -5.59403 -4.72581 -4.26922 -0.01082 -0.63960 0.42756 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0.025 0.0471 -9.671 3.349 6.323 -3.451 1.195 2.256 -3.226 1.117 2.109 8 C 13 0.5687 0.0383 0.8217 0.551 0.724 -0.415 -0.6108 0.6888 0.3906 -0.0054 -2.0E-4 0.0056 -2.861 -0.108 2.969 -1.021 -0.039 1.059 -0.954 -0.036 0.99 9 H 1 0.6939 0.3027 -0.6533 0.1612 0.819 0.5506 0.7018 -0.4874 0.5196 -0.0407 0.0156 0.025 -5.46 2.1 3.361 -1.948 0.749 1.199 -1.821 0.7 1.121 10 C 13 -0.0909 -0.531 0.8425 0.1166 0.8345 0.5385 0.989 -0.1472 0.0139 -0.0021 1.0E-4 0.0019 -1.095 0.059 1.037 -0.391 0.021 0.37 -0.365 0.02 0.346 11 H 1 0.6548 0.6306 0.4166 -0.5608 0.0358 0.8272 -0.5067 0.7753 -0.3771 -0.0118 0.0054 0.0065 -6.321 2.861 3.46 -2.256 1.021 1.235 -2.108 0.954 1.154 12 H 1 -0.396 0.7815 0.4822 0.6283 0.6135 -0.4784 0.6697 -0.1135 0.7339 -0.0121 0.0055 0.0067 -6.465 2.91 3.556 -2.307 1.038 1.269 -2.157 0.971 1.186 13 H 1 0.986 -0.0929 -0.1387 0.0644 -0.5551 0.8293 0.1541 0.8266 0.5413 -0.0055 0.0017 0.0038 -2.933 0.896 2.037 -1.047 0.32 0.727 -0.979 0.299 0.68 14 H 1 0.9668 -0.2434 0.0779 0.0026 0.3143 0.9493 0.2555 0.9176 -0.3045 -0.1942 0.0947 0.0995 -26.065 12.707 13.358 -9.301 4.534 4.766 -8.694 4.239 4.456 15 C 13 -0.1211 0.9915 -0.0484 -0.0192 0.0464 0.9987 0.9925 0.1219 0.0134 -0.2865 -0.2827 0.5692 -38.442 -37.937 76.38 -13.717 -13.537 27.254 -12.823 -12.655 25.478 16 C 13 0.2763 -0.1324 0.9519 0.8989 0.3861 -0.2072 -0.3401 0.9129 0.2257 -0.0284 -0.0146 0.0429 -3.805 -1.958 5.763 -1.358 -0.699 2.056 -1.269 -0.653 1.922 17 C 13 -0.2627 0.7278 0.6335 0.3278 -0.5502 0.768 0.9075 0.4094 -0.094 -0.0103 0.0011 0.0093 -5.521 0.581 4.939 -1.97 0.207 1.763 -1.842 0.194 1.648 18 H 1 0.1283 -0.5721 0.8101 0.0764 0.8201 0.5671 0.9888 0.0108 -0.1489 -0.0129 0.0037 0.0092 -6.863 1.978 4.884 -2.449 0.706 1.743 -2.289 0.66 1.629 19 H 1 0.8932 -0.4468 -0.0507 0.1449 0.1794 0.9731 0.4257 0.8765 -0.225 -0.0078 -0.003 0.0108 -1.04 -0.409 1.449 -0.371 -0.146 0.517 -0.347 -0.136 0.483 20 C 13 -0.1311 0.9825 0.1326 0.9398 0.1657 -0.299 0.3157 -0.0854 0.945 -0.0358 -0.0063 0.0421 -19.086 -3.378 22.464 -6.81 -1.205 8.016 -6.366 -1.127 7.493 21 H 1 0.0772 -0.6006 0.7958 0.9123 0.3646 0.1866 -0.4022 0.7116 0.5761 -0.0361 -0.0056 0.0417 -19.275 -2.99 22.264 -6.878 -1.067 7.944 -6.429 -0.997 7.427 22 H 1 0.8702 0.3486 0.3481 -0.4535 0.2912 0.8423 -0.1923 0.8909 -0.4115 -0.0124 0.0025 0.01 -6.64 1.328 5.312 -2.369 0.474 1.895 -2.215 0.443 1.772 23 H 1 0.8014 0.0603 0.595 -0.4377 -0.6189 0.6522 -0.4076 0.7832 0.4696 -0.0047 -0.0023 0.0071 -2.524 -1.239 3.763 -0.901 -0.442 1.343 -0.842 -0.413 1.255 24 H 1 0.9363 -0.3112 -0.163 0.3288 0.613 0.7184 0.1236 0.7262 -0.6763 -0.0051 -0.0044 0.0094 -2.697 -2.331 5.028 -0.962 -0.832 1.794 -0.9 -0.778 1.677 25 H 1 7.34919780e-02 2.64241494e-01 -4.98039771e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 0.000000422 -0.000000212 0.000000055 0.000000121 0.000000284 -0.000001886 0.000000135 -0.000001456 0.000001397 -0.000000262 0.000001148 0.000000491 0.000000165 -0.000001639 -0.000000537 0.000000018 0.000001468 0.000000201 0.000000453 -0.000000217 -0.000003041 -0.000000025 -0.000000642 0.000002081 0.000000018 -0.000002956 0.000001056 -0.000000446 -0.000000421 0.000000460 0.000000354 -0.000002911 -0.000000859 -0.000000219 0.000002344 -0.000001128 -0.000000505 -0.000000135 0.000003547 -0.000000023 -0.000000479 0.000001180 -0.000000247 0.000000172 -0.000001872 0.000000227 0.000000202 -0.000001290 0.000000120 -0.000000181 0.000000612 0.000000157 0.000001652 -0.000001236 0.000000271 -0.000001345 -0.000001125 0.000000083 0.000001462 0.000000975 0.000000286 -0.000000938 -0.000001750 0.000000206 0.000001286 -0.000002500 -0.000000465 0.000001418 0.000001695 -0.000000141 -0.000000711 0.000002021 -0.000000286 0.000002508 0.000000356 -0.000000415 0.000000300 0.000001097 0.000003547 0.000001220 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -464.725889344450 -464.767545548123 -0.041656203673 -464.817754951336 -0.050209403213 -464.825906510550 -0.008151559214 -464.827647395103 -0.001740884553 -464.828806932229 -0.001159537126 -464.829359770680 -0.000552838451 -464.829686061695 -0.000326291015 -464.829964102752 -0.000278041057 -464.830076126755 -0.000112024003 -464.830098003244 -0.000021876489 -464.830107815717 -0.000009812473 -464.830108857288 -0.000001041572 -464.830108577573 0.000000279716 -464.830107917520 0.000000660053 -464.830107519307 0.000000398212 -464.830107385015 0.000000134293 -464.830106957370 0.000000427645 -464.830113193798 -0.000006236428 -464.830114372650 -0.000001178852 -464.830114393549 -0.000000020899 -464.830114400365 -0.000000006817 -464.830114403182 -0.000000002817 -464.830114404574 -0.000000001392 -464.830114406299 -0.000000001725 -464.830114408273 -0.000000001974 -464.830114409820 -0.000000001547 -464.830114410732 -0.000000000912 -464.830114410870 -0.000000000137 -464.830114410898 -0.000000000029 -464.830114410899 -0.000000000001 -464.830114411 31 0.3206 4.593506087885e+02 -2.444946269057e+03 8.355155812168e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3206 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.719556595892 -464.764134872764 -0.044578276873 -464.821305077453 -0.057170204689 -464.829805428741 -0.008500351288 -464.832443197103 -0.002637768362 -464.834043322305 -0.001600125202 -464.834983126182 -0.000939803877 -464.835645938858 -0.000662812675 -464.836278846389 -0.000632907531 -464.836597680307 -0.000318833918 -464.836692905471 -0.000095225163 -464.836799690249 -0.000106784778 -464.836841819573 -0.000042129324 -464.836868285086 -0.000026465513 -464.836877907901 -0.000009622815 -464.836882834717 -0.000004926816 -464.836885202363 -0.000002367646 -464.836887340676 -0.000002138313 -464.836888713816 -0.000001373141 -464.836890008631 -0.000001294815 -464.836908816367 -0.000018807736 -464.836877411184 0.000031405183 -464.836878621002 -0.000001209818 -464.836878631858 -0.000000010856 -464.836878654897 -0.000000023038 -464.836878657210 -0.000000002313 -464.836878658555 -0.000000001345 -464.836878659847 -0.000000001292 -464.836878660864 -0.000000001018 -464.836878662090 -0.000000001225 -464.836878662989 -0.000000000899 -464.836878663 31 0.0024 4.593528125408e+02 -2.445544705765e+03 8.357776020015e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.714580423590 -464.762446602788 -0.047866179198 -464.826948629788 -0.064502027000 -464.835793024260 -0.008844394472 -464.839479657863 -0.003686633603 -464.841279416528 -0.001799758666 -464.842666202764 -0.001386786236 -464.843873888910 -0.001207686146 -464.844529232821 -0.000655343911 -464.844937640745 -0.000408407924 -464.845054160305 -0.000116519559 -464.845202722314 -0.000148562009 -464.845244028884 -0.000041306571 -464.845256774197 -0.000012745312 -464.845258063137 -0.000001288940 -464.845266420591 -0.000008357454 -464.845267740155 -0.000001319564 -464.845267755990 -0.000000015836 -464.845267767748 -0.000000011757 -464.845267769755 -0.000000002007 -464.845267770651 -0.000000000895 -464.845267771496 -0.000000000845 -464.845267772351 -0.000000000855 -464.845267773673 -0.000000001321 -464.845267776533 -0.000000002860 -464.845267778409 -0.000000001876 -464.845267778810 -0.000000000402 -464.845267778839 -0.000000000029 -464.845267778852 -0.000000000012 -464.845267778845 0.000000000006 -464.845267779 30 -0.0000 4.594139671094e+02 -2.446385111563e+03 8.361474978702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.713178187181 -464.763810494550 -0.050632307369 -464.833774402463 -0.069963907913 -464.843065683947 -0.009291281484 -464.847416123967 -0.004350440020 -464.849316142033 -0.001900018065 -464.850996773097 -0.001680631064 -464.852431848697 -0.001435075600 -464.853110862251 -0.000679013554 -464.853445219793 -0.000334357542 -464.853600194649 -0.000154974856 -464.853650908535 -0.000050713886 -464.853656124851 -0.000005216316 -464.853656454254 -0.000000329403 -464.853661613137 -0.000005158883 -464.853662868203 -0.000001255065 -464.853662881868 -0.000000013665 -464.853662894038 -0.000000012170 -464.853662896012 -0.000000001973 -464.853662896845 -0.000000000833 -464.853662897666 -0.000000000822 -464.853662898383 -0.000000000717 -464.853662899089 -0.000000000706 -464.853662900194 -0.000000001105 -464.853662900946 -0.000000000751 -464.853662901102 -0.000000000156 -464.853662901113 -0.000000000011 -464.853662901115 -0.000000000002 -464.853662901 28 -0.0000 4.594627586572e+02 -2.446891317128e+03 8.363595113779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.713686048039 -464.766620419924 -0.052934371885 -464.840405593394 -0.073785173470 -464.850328964900 -0.009923371506 -464.854923072465 -0.004594107565 -464.857007988193 -0.002084915728 -464.858911352047 -0.001903363854 -464.860450932709 -0.001539580662 -464.861240773067 -0.000789840359 -464.861519061087 -0.000278288020 -464.861635019706 -0.000115958619 -464.861664115549 -0.000029095843 -464.861665379913 -0.000001264365 -464.861636144303 0.000029235611 -464.861637438944 -0.000001294641 -464.861637462108 -0.000000023164 -464.861637467653 -0.000000005544 -464.861637469422 -0.000000001770 -464.861637469993 -0.000000000571 -464.861637470350 -0.000000000357 -464.861637470494 -0.000000000145 -464.861637470574 -0.000000000080 -464.861637470691 -0.000000000116 -464.861637470861 -0.000000000171 -464.861637470956 -0.000000000095 -464.861637470958 -0.000000000002 -464.861637470965 -0.000000000007 -464.861637471 27 -0.0000 4.595080928400e+02 -2.447279704249e+03 8.365154364282e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.715074991080 -464.769860670419 -0.054785679339 -464.846162340548 -0.076301670129 -464.856940376263 -0.010778035715 -464.861667316317 -0.004726940053 -464.864007942756 -0.002340626439 -464.866158210911 -0.002150268155 -464.867750448455 -0.001592237544 -464.868504070425 -0.000753621970 -464.868766742573 -0.000262672148 -464.868844512928 -0.000077770355 -464.868857534223 -0.000013021296 -464.868858487718 -0.000000953494 -464.868811005463 0.000047482255 -464.868812240368 -0.000001234906 -464.868812259337 -0.000000018968 -464.868812269773 -0.000000010436 -464.868812271725 -0.000000001951 -464.868812272384 -0.000000000659 -464.868812272675 -0.000000000291 -464.868812272804 -0.000000000129 -464.868812272882 -0.000000000077 -464.868812272948 -0.000000000066 -464.868812273063 -0.000000000115 -464.868812273110 -0.000000000047 -464.868812273115 -0.000000000005 -464.868812273124 -0.000000000009 -464.868812273 27 -0.0000 4.595525808698e+02 -2.447551248994e+03 8.366140196386e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.716340191400 -464.772676537331 -0.056336345931 -464.850766259026 -0.078089721695 -464.862468512359 -0.011702253333 -464.867342029294 -0.004873516935 -464.869899658549 -0.002557629255 -464.872232907821 -0.002333249272 -464.873842181742 -0.001609273921 -464.874577059221 -0.000734877480 -464.874780417503 -0.000203358282 -464.874841448900 -0.000061031397 -464.874849678636 -0.000008229736 -464.874850805688 -0.000001127052 -464.874801455066 0.000049350622 -464.874802756073 -0.000001301007 -464.874802773611 -0.000000017538 -464.874802785805 -0.000000012194 -464.874802787594 -0.000000001790 -464.874802788137 -0.000000000543 -464.874802788322 -0.000000000185 -464.874802788379 -0.000000000057 -464.874802788390 -0.000000000011 -464.874802788390 0.000000000000 -464.874802788393 -0.000000000003 -464.874802788402 -0.000000000009 -464.874802788415 -0.000000000013 -464.874802788417 -0.000000000002 -464.874802788 27 -0.0000 4.595968362887e+02 -2.447658725648e+03 8.366310308630e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.716741370464 -464.774463428212 -0.057722057747 -464.854031334729 -0.079567906518 -464.866595657211 -0.012564322481 -464.871623542713 -0.005027885502 -464.874330394928 -0.002706852215 -464.876793547736 -0.002463152808 -464.878381355004 -0.001587807268 -464.879099656743 -0.000718301739 -464.879299459732 -0.000199802989 -464.879335995494 -0.000036535762 -464.879340347283 -0.000004351789 -464.879340673135 -0.000000325852 -464.879277560190 0.000063112946 -464.879278942045 -0.000001381855 -464.879278956003 -0.000000013958 -464.879278973871 -0.000000017868 -464.879278975657 -0.000000001786 -464.879278976109 -0.000000000452 -464.879278976271 -0.000000000162 -464.879278976315 -0.000000000044 -464.879278976325 -0.000000000010 -464.879278976324 0.000000000001 -464.879278976329 -0.000000000005 -464.879278976337 -0.000000000008 -464.879278976331 0.000000000006 -464.879278976336 -0.000000000005 -464.879278976 27 -0.0000 4.596397061980e+02 -2.447458049244e+03 8.364953755905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.716213636871 -464.775139593543 -0.058925956673 -464.856166472327 -0.081026878784 -464.869264491535 -0.013098019208 -464.874452997782 -0.005188506247 -464.877277674515 -0.002824676733 -464.879810411805 -0.002532737290 -464.881349089226 -0.001538677421 -464.882025990617 -0.000676901391 -464.882196103963 -0.000170113346 -464.882228293975 -0.000032190012 -464.882232027264 -0.000003733289 -464.882191183563 0.000040843701 -464.882192616592 -0.000001433029 -464.882192644119 -0.000000027527 -464.882192652081 -0.000000007963 -464.882192654761 -0.000000002680 -464.882192655784 -0.000000001023 -464.882192656155 -0.000000000371 -464.882192656219 -0.000000000063 -464.882192656225 -0.000000000006 -464.882192656240 -0.000000000015 -464.882192656 22 -0.0000 4.596704034686e+02 -2.446598407620e+03 8.360382862923e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.716028811918 -464.775667767176 -0.059638955258 -464.857619971009 -0.081952203833 -464.871013481457 -0.013393510448 -464.876313047379 -0.005299565921 -464.879202231791 -0.002889184412 -464.881782233144 -0.002580001353 -464.883271024276 -0.001488791131 -464.883913930463 -0.000642906187 -464.884076746528 -0.000162816065 -464.884103997865 -0.000027251338 -464.884107334197 -0.000003336331 -464.884107785923 -0.000000451726 -464.884085425013 0.000022360910 -464.884086709131 -0.000001284118 -464.884086728134 -0.000000019002 -464.884086734863 -0.000000006730 -464.884086736204 -0.000000001341 -464.884086736579 -0.000000000375 -464.884086736723 -0.000000000144 -464.884086736780 -0.000000000057 -464.884086736782 -0.000000000002 -464.884086736798 -0.000000000016 -464.884086736804 -0.000000000006 -464.884086736808 -0.000000000004 -464.884086736811 -0.000000000003 -464.884086736810 0.000000000001 -464.884086737 27 -0.0000 4.596720876795e+02 -2.444770283361e+03 8.351170587952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.717154904897 -464.776874044489 -0.059719139592 -464.859017379607 -0.082143335118 -464.872454363803 -0.013436984196 -464.877824499465 -0.005370135661 -464.880723035203 -0.002898535738 -464.883314317122 -0.002591281919 -464.884786974855 -0.001472657733 -464.885424815060 -0.000637840205 -464.885581570368 -0.000156755308 -464.885607473298 -0.000025902930 -464.885610325992 -0.000002852694 -464.885610843602 -0.000000517610 -464.885584955619 0.000025887983 -464.885586214114 -0.000001258495 -464.885586230909 -0.000000016794 -464.885586243897 -0.000000012988 -464.885586245644 -0.000000001747 -464.885586246047 -0.000000000402 -464.885586246189 -0.000000000142 -464.885586246226 -0.000000000037 -464.885586246235 -0.000000000008 -464.885586246239 -0.000000000004 -464.885586246244 -0.000000000005 -464.885586246235 0.000000000009 -464.885586246240 -0.000000000005 -464.885586246237 0.000000000003 -464.885586246 27 -0.0000 4.596447360376e+02 -2.442634124826e+03 8.340583343323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.718068332060 -464.777851733978 -0.059783401918 -464.859957921746 -0.082106187768 -464.873437644745 -0.013479722999 -464.878802676299 -0.005365031554 -464.881705980515 -0.002903304216 -464.884307148927 -0.002601168412 -464.885799660551 -0.001492511624 -464.886445512116 -0.000645851565 -464.886606079670 -0.000160567554 -464.886629126803 -0.000023047133 -464.886631296681 -0.000002169878 -464.886631711719 -0.000000415038 -464.886586918513 0.000044793206 -464.886588172769 -0.000001254256 -464.886588194361 -0.000000021592 -464.886588199052 -0.000000004691 -464.886588200305 -0.000000001253 -464.886588200567 -0.000000000262 -464.886588200660 -0.000000000093 -464.886588200701 -0.000000000040 -464.886588200709 -0.000000000009 -464.886588200710 -0.000000000000 -464.886588201 23 0.0000 4.596549008417e+02 -2.440791844152e+03 8.331334960585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.720055702199 -464.779652653805 -0.059596951605 -464.861597384675 -0.081944730870 -464.874965222837 -0.013367838162 -464.880358631430 -0.005393408594 -464.883248238562 -0.002889607131 -464.885860365142 -0.002612126580 -464.887357672817 -0.001497307675 -464.887998663638 -0.000640990821 -464.888158718758 -0.000160055120 -464.888182727575 -0.000024008817 -464.888184954684 -0.000002227109 -464.888185226851 -0.000000272167 -464.888149231696 0.000035995155 -464.888150417519 -0.000001185823 -464.888150439076 -0.000000021556 -464.888150443939 -0.000000004863 -464.888150445244 -0.000000001305 -464.888150445527 -0.000000000283 -464.888150445620 -0.000000000092 -464.888150445643 -0.000000000024 -464.888150445647 -0.000000000004 -464.888150445651 -0.000000000004 -464.888150446 23 0.0000 4.596348954163e+02 -2.439043708375e+03 8.322678158398e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.721272948730 -464.780864916968 -0.059591968238 -464.862916568443 -0.082051651476 -464.876189379249 -0.013272810806 -464.881629365645 -0.005439986396 -464.884507495602 -0.002878129957 -464.887151689956 -0.002644194354 -464.888664786450 -0.001513096494 -464.889285781656 -0.000620995206 -464.889441711441 -0.000155929785 -464.889465032104 -0.000023320663 -464.889467320576 -0.000002288472 -464.889467675321 -0.000000354745 -464.889429558572 0.000038116749 -464.889430685310 -0.000001126738 -464.889430705571 -0.000000020261 -464.889430710094 -0.000000004523 -464.889430711307 -0.000000001213 -464.889430711580 -0.000000000274 -464.889430711686 -0.000000000106 -464.889430711717 -0.000000000031 -464.889430711726 -0.000000000009 -464.889430711739 -0.000000000013 -464.889430711727 0.000000000011 -464.889430711731 -0.000000000004 -464.889430711738 -0.000000000007 -464.889430711733 0.000000000005 -464.889430712 27 -0.0000 4.596205310493e+02 -2.437033477017e+03 8.312663862653e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.722847825120 -464.782305206709 -0.059457381590 -464.864079169674 -0.081773962964 -464.877374790935 -0.013295621261 -464.882810587604 -0.005435796669 -464.885686644892 -0.002876057288 -464.888341104624 -0.002654459731 -464.889859209309 -0.001518104685 -464.890478621957 -0.000619412648 -464.890644720783 -0.000166098826 -464.890667714578 -0.000022993795 -464.890669584398 -0.000001869820 -464.890630564739 0.000039019659 -464.890631818147 -0.000001253408 -464.890631848907 -0.000000030760 -464.890631854477 -0.000000005570 -464.890631856955 -0.000000002479 -464.890631857763 -0.000000000808 -464.890631857969 -0.000000000205 -464.890631858026 -0.000000000058 -464.890631858037 -0.000000000010 -464.890631858038 -0.000000000001 -464.890631858 22 0.0000 4.596178465657e+02 -2.435074475249e+03 8.302885027283e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.724454245710 -464.783701847129 -0.059247601420 -464.865343782414 -0.081641935285 -464.878465638380 -0.013121855965 -464.883936868951 -0.005471230571 -464.886792586039 -0.002855717088 -464.889454880254 -0.002662294215 -464.890962962188 -0.001508081934 -464.891576815312 -0.000613853124 -464.891746536493 -0.000169721182 -464.891769850199 -0.000023313706 -464.891771458242 -0.000001608043 -464.891771551696 -0.000000093454 -464.891734929761 0.000036621935 -464.891736244693 -0.000001314932 -464.891736265981 -0.000000021288 -464.891736271323 -0.000000005342 -464.891736272682 -0.000000001359 -464.891736273002 -0.000000000320 -464.891736273141 -0.000000000140 -464.891736273183 -0.000000000042 -464.891736273193 -0.000000000010 -464.891736273195 -0.000000000002 -464.891736273194 0.000000000001 -464.891736273192 0.000000000002 -464.891736273199 -0.000000000007 -464.891736273203 -0.000000000005 -464.891736273 27 -0.0000 4.596028019708e+02 -2.433100847887e+03 8.293077153402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.725328684068 -464.784611779990 -0.059283095922 -464.866384129928 -0.081772349939 -464.879450991979 -0.013066862051 -464.884948792794 -0.005497800815 -464.887816816298 -0.002868023504 -464.890485305380 -0.002668489082 -464.892002978782 -0.001517673402 -464.892595732004 -0.000592753223 -464.892755415148 -0.000159683143 -464.892778415439 -0.000023000292 -464.892780011891 -0.000001596452 -464.892780070984 -0.000000059093 -464.892751554222 0.000028516762 -464.892752927551 -0.000001373330 -464.892752946640 -0.000000019089 -464.892752955416 -0.000000008776 -464.892752957015 -0.000000001598 -464.892752957382 -0.000000000367 -464.892752957537 -0.000000000155 -464.892752957575 -0.000000000038 -464.892752957587 -0.000000000011 -464.892752957582 0.000000000005 -464.892752957585 -0.000000000003 -464.892752957587 -0.000000000002 -464.892752957590 -0.000000000003 -464.892752957583 0.000000000007 -464.892752958 27 -0.0000 4.595971875197e+02 -2.431163535272e+03 8.283406368589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.727202553747 -464.786159433005 -0.058956879258 -464.867512327767 -0.081352894761 -464.880459229231 -0.012946901464 -464.885943212406 -0.005483983175 -464.888784610952 -0.002841398546 -464.891419282047 -0.002634671096 -464.892937472160 -0.001518190113 -464.893536157268 -0.000598685108 -464.893704163447 -0.000168006179 -464.893728794457 -0.000024631011 -464.893730580434 -0.000001785977 -464.893708139614 0.000022440820 -464.893709681999 -0.000001542385 -464.893709708510 -0.000000026511 -464.893709722176 -0.000000013666 -464.893709725489 -0.000000003313 -464.893709726645 -0.000000001156 -464.893709727122 -0.000000000476 -464.893709727207 -0.000000000085 -464.893709727204 0.000000000003 -464.893709727214 -0.000000000010 -464.893709727 22 0.0000 4.595862313280e+02 -2.429265740042e+03 8.273970390210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.728025341621 -464.786973060415 -0.058947718793 -464.868372869831 -0.081399809417 -464.881328492487 -0.012955622655 -464.886854281338 -0.005525788851 -464.889689392342 -0.002835111004 -464.892338278575 -0.002648886233 -464.893853160983 -0.001514882408 -464.894433773881 -0.000580612898 -464.894603313677 -0.000169539796 -464.894626645094 -0.000023331417 -464.894628080102 -0.000001435008 -464.894604813760 0.000023266341 -464.894606541236 -0.000001727476 -464.894606568679 -0.000000027443 -464.894606579681 -0.000000011002 -464.894606582951 -0.000000003270 -464.894606584093 -0.000000001142 -464.894606584563 -0.000000000470 -464.894606584645 -0.000000000082 -464.894606584643 0.000000000002 -464.894606584656 -0.000000000013 -464.894606584650 0.000000000006 -464.894606584652 -0.000000000001 -464.894606584659 -0.000000000007 -464.894606584652 0.000000000007 -464.894606584647 0.000000000005 -464.894606585 27 -0.0000 4.595789887399e+02 -2.427412979002e+03 8.264726015929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.729369238222 -464.788149463619 -0.058780225397 -464.869338219711 -0.081188756093 -464.882190280730 -0.012852061019 -464.887709630149 -0.005519349418 -464.890543251966 -0.002833621817 -464.893190734474 -0.002647482509 -464.894706942729 -0.001516208255 -464.895281356439 -0.000574413709 -464.895452818815 -0.000171462376 -464.895476780273 -0.000023961458 -464.895478459924 -0.000001679652 -464.895454549066 0.000023910859 -464.895456516113 -0.000001967048 -464.895456548649 -0.000000032535 -464.895456554883 -0.000000006235 -464.895456557857 -0.000000002974 -464.895456558943 -0.000000001086 -464.895456559392 -0.000000000449 -464.895456559461 -0.000000000068 -464.895456559475 -0.000000000014 -464.895456559470 0.000000000005 -464.895456559482 -0.000000000012 -464.895456559479 0.000000000003 -464.895456559478 0.000000000001 -464.895456559491 -0.000000000013 -464.895456559485 0.000000000006 -464.895456559 27 -0.0000 4.595695154882e+02 -2.425480153587e+03 8.255098574713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.730449479008 -464.789089889582 -0.058640410574 -464.870036905652 -0.080947016069 -464.882968974300 -0.012932068649 -464.888518516531 -0.005549542231 -464.891336615928 -0.002818099396 -464.893979654216 -0.002643038288 -464.895504569762 -0.001524915546 -464.896060501702 -0.000555931940 -464.896230191082 -0.000169689381 -464.896255577429 -0.000025386347 -464.896257167665 -0.000001590236 -464.896238111390 0.000019056275 -464.896240264101 -0.000002152711 -464.896240303097 -0.000000038996 -464.896240309437 -0.000000006340 -464.896240312411 -0.000000002974 -464.896240313353 -0.000000000942 -464.896240313594 -0.000000000241 -464.896240313631 -0.000000000037 -464.896240313638 -0.000000000007 -464.896240313634 0.000000000004 -464.896240314 22 0.0000 4.595660060793e+02 -2.423700614283e+03 8.246202309952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.731341282942 -464.789910304848 -0.058569021906 -464.870898780655 -0.080988475807 -464.883699059746 -0.012800279091 -464.889255835332 -0.005556775586 -464.892079712257 -0.002823876925 -464.894725208844 -0.002645496587 -464.896253584040 -0.001528375196 -464.896802103307 -0.000548519267 -464.896971379275 -0.000169275968 -464.896996750405 -0.000025371131 -464.896998252181 -0.000001501775 -464.896977653198 0.000020598983 -464.896979931160 -0.000002277962 -464.896979966881 -0.000000035721 -464.896979973154 -0.000000006273 -464.896979976170 -0.000000003016 -464.896979977194 -0.000000001025 -464.896979977608 -0.000000000414 -464.896979977678 -0.000000000070 -464.896979977680 -0.000000000002 -464.896979977690 -0.000000000009 -464.896979978 22 0.0000 4.595558306919e+02 -2.421742154097e+03 8.236450967690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.732505858711 -464.790884287252 -0.058378428541 -464.871644445004 -0.080760157752 -464.884364956755 -0.012720511751 -464.889938907275 -0.005573950520 -464.892739429642 -0.002800522367 -464.895383255221 -0.002643825579 -464.896917017180 -0.001533761959 -464.897459460326 -0.000542443146 -464.897635649192 -0.000176188866 -464.897661446940 -0.000025797749 -464.897663027560 -0.000001580620 -464.897642021190 0.000021006370 -464.897644400477 -0.000002379286 -464.897644434461 -0.000000033985 -464.897644443195 -0.000000008734 -464.897644446710 -0.000000003515 -464.897644448028 -0.000000001319 -464.897644448607 -0.000000000578 -464.897644448703 -0.000000000096 -464.897644448729 -0.000000000026 -464.897644448749 -0.000000000020 -464.897644448762 -0.000000000013 -464.897644448779 -0.000000000017 -464.897644448781 -0.000000000002 -464.897644448784 -0.000000000003 -464.897644449 26 -0.0000 4.595507550310e+02 -2.419959658259e+03 8.227543067996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.733086659339 -464.791446010660 -0.058359351321 -464.872377029220 -0.080931018560 -464.884938285892 -0.012561256673 -464.890532520386 -0.005594234493 -464.893341269635 -0.002808749249 -464.895999055345 -0.002657785711 -464.897548589205 -0.001549533860 -464.898068535541 -0.000519946336 -464.898238945725 -0.000170410184 -464.898263045285 -0.000024099560 -464.898264341710 -0.000001296426 -464.898247519521 0.000016822189 -464.898249924848 -0.000002405326 -464.898249958559 -0.000000033711 -464.898249966587 -0.000000008028 -464.898249969868 -0.000000003281 -464.898249971108 -0.000000001240 -464.898249971621 -0.000000000513 -464.898249971710 -0.000000000088 -464.898249971722 -0.000000000013 -464.898249971719 0.000000000004 -464.898249971727 -0.000000000008 -464.898249971725 0.000000000002 -464.898249971725 0.000000000000 -464.898249971721 0.000000000004 -464.898249971724 -0.000000000003 -464.898249972 27 -0.0000 4.595448152203e+02 -2.418102506474e+03 8.218283908053e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.734095219307 -464.792286204432 -0.058190985125 -464.873064831406 -0.080778626975 -464.885530569263 -0.012465737857 -464.891139673133 -0.005609103870 -464.893929834188 -0.002790161054 -464.896589933251 -0.002660099063 -464.898149633306 -0.001559700055 -464.898657867862 -0.000508234556 -464.898827844548 -0.000169976685 -464.898852742612 -0.000024898064 -464.898854258333 -0.000001515721 -464.898843509155 0.000010749177 -464.898846127352 -0.000002618197 -464.898846161835 -0.000000034482 -464.898846170029 -0.000000008195 -464.898846173335 -0.000000003306 -464.898846174560 -0.000000001225 -464.898846175105 -0.000000000545 -464.898846175178 -0.000000000073 -464.898846175186 -0.000000000008 -464.898846175183 0.000000000003 -464.898846175 22 0.0000 4.595364705046e+02 -2.416342579653e+03 8.209503265517e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.744664151228 -464.781854675402 -0.037190524175 -464.821997405723 -0.040142730321 -464.829086184258 -0.007088778535 -464.829707777146 -0.000621592888 -464.829999451227 -0.000291674081 -464.830059295050 -0.000059843823 -464.830079348427 -0.000020053377 -464.830088284218 -0.000008935791 -464.830091840444 -0.000003556225 -464.830092141236 -0.000000300792 -464.830091940574 0.000000200662 -464.830052973976 0.000038966599 -464.830054186842 -0.000001212866 -464.830054207423 -0.000000020581 -464.830054213840 -0.000000006417 -464.830054215090 -0.000000001250 -464.830054215294 -0.000000000203 -464.830054215369 -0.000000000076 -464.830054215388 -0.000000000019 -464.830054215385 0.000000000004 -464.830054215 21 0.7876 4.593561101766e+02 -2.444065004612e+03 8.351387776368e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7876 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.756572403317 -464.792190511818 -0.035618108501 -464.829570029000 -0.037379517181 -464.836025506929 -0.006455477930 -464.836442884869 -0.000417377940 -464.836599737432 -0.000156852562 -464.836615597421 -0.000015859989 -464.836618570885 -0.000002973464 -464.836619696153 -0.000001125267 -464.836620260074 -0.000000563922 -464.836620295722 -0.000000035648 -464.836620023320 0.000000272402 -464.836563290944 0.000056732375 -464.836564595710 -0.000001304765 -464.836564615269 -0.000000019559 -464.836564624046 -0.000000008777 -464.836564625601 -0.000000001555 -464.836564625964 -0.000000000363 -464.836564626142 -0.000000000179 -464.836564626191 -0.000000000048 -464.836564626198 -0.000000000007 -464.836564626203 -0.000000000006 -464.836564626 22 0.8890 4.593514818083e+02 -2.443748476100e+03 8.349999427290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8890 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.769450539834 -464.803774938679 -0.034324398845 -464.839454600473 -0.035679661794 -464.845115446963 -0.005660846489 -464.845447650895 -0.000332203932 -464.845565830686 -0.000118179791 -464.845577101497 -0.000011270811 -464.845579039469 -0.000001937972 -464.845523056273 0.000055983197 -464.845524612965 -0.000001556692 -464.845524646152 -0.000000033187 -464.845524672554 -0.000000026402 -464.845524676738 -0.000000004184 -464.845524677567 -0.000000000829 -464.845524677844 -0.000000000277 -464.845524677871 -0.000000000027 -464.845524677886 -0.000000000015 -464.845524677887 -0.000000000002 -464.845524678 18 0.9405 4.593462885796e+02 -2.443589367027e+03 8.349281935034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9405 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.782697805638 -464.815887679207 -0.033189873569 -464.850351917277 -0.034464238071 -464.855194509442 -0.004842592165 -464.855486282456 -0.000291773014 -464.855590356004 -0.000104073549 -464.855602458025 -0.000012102021 -464.855604701297 -0.000002243271 -464.855605310167 -0.000000608870 -464.855605614368 -0.000000304201 -464.855605803004 -0.000000188636 -464.855605962973 -0.000000159969 -464.855605892532 0.000000070441 -464.855545144917 0.000060747614 -464.855546836809 -0.000001691891 -464.855546861819 -0.000000025011 -464.855546869722 -0.000000007903 -464.855546871180 -0.000000001458 -464.855546871398 -0.000000000218 -464.855546871475 -0.000000000077 -464.855546871491 -0.000000000016 -464.855546871501 -0.000000000010 -464.855546872 22 0.9678 4.593401535819e+02 -2.443575268331e+03 8.349220335951e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9678 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.795637548608 -464.827770131379 -0.032132582771 -464.861235278679 -0.033465147300 -464.865277895144 -0.004042616465 -464.865545213419 -0.000267318275 -464.865638576037 -0.000093362618 -464.865651179267 -0.000012603230 -464.865653398627 -0.000002219360 -464.865653945333 -0.000000546706 -464.865654385310 -0.000000439977 -464.865575676796 0.000078708514 -464.865577518856 -0.000001842060 -464.865577541589 -0.000000022734 -464.865577550220 -0.000000008631 -464.865577551428 -0.000000001207 -464.865577551616 -0.000000000188 -464.865577551659 -0.000000000043 -464.865577551673 -0.000000000015 -464.865577551679 -0.000000000005 -464.865577552 19 0.9830 4.593363990704e+02 -2.443719765523e+03 8.349896158120e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9830 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.807466762781 -464.838673468433 -0.031206705652 -464.871189458562 -0.032515990129 -464.874683218044 -0.003493759482 -464.874938059478 -0.000254841434 -464.875023138062 -0.000085078584 -464.875036077842 -0.000012939780 -464.875038135197 -0.000002057355 -464.874967737832 0.000070397366 -464.874969907322 -0.000002169490 -464.874969939708 -0.000000032385 -464.874969959557 -0.000000019849 -464.874969962367 -0.000000002810 -464.874969962873 -0.000000000506 -464.874969963031 -0.000000000157 -464.874969963055 -0.000000000025 -464.874969963066 -0.000000000010 -464.874969963065 0.000000000000 -464.874969963 18 0.9920 4.593383175111e+02 -2.444036346521e+03 8.351375159414e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9920 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.816893022328 -464.847605519038 -0.030712496710 -464.879851819695 -0.032246300657 -464.882971840276 -0.003120020581 -464.883237846433 -0.000266006157 -464.883319303207 -0.000081456774 -464.883332879855 -0.000013576648 -464.883334851981 -0.000001972126 -464.883266325815 0.000068526165 -464.883268644562 -0.000002318747 -464.883268673852 -0.000000029290 -464.883268691383 -0.000000017531 -464.883268693972 -0.000000002588 -464.883268694553 -0.000000000582 -464.883268694711 -0.000000000157 -464.883268694736 -0.000000000025 -464.883268694744 -0.000000000009 -464.883268694746 -0.000000000002 -464.883268695 18 0.9976 4.593490846267e+02 -2.444532020440e+03 8.353686028965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.822553104596 -464.853601052346 -0.031047947750 -464.886966574844 -0.033365522498 -464.889906664338 -0.002940089494 -464.890220622107 -0.000313957769 -464.890302581537 -0.000081959430 -464.890316752372 -0.000014170835 -464.890318540849 -0.000001788477 -464.890318998188 -0.000000457339 -464.890242641665 0.000076356524 -464.890245369835 -0.000002728170 -464.890245396259 -0.000000026424 -464.890245404047 -0.000000007788 -464.890245405454 -0.000000001407 -464.890245405693 -0.000000000239 -464.890245405760 -0.000000000067 -464.890245405776 -0.000000000016 -464.890245405788 -0.000000000012 -464.890245406 18 1.0011 4.593703868018e+02 -2.445201091888e+03 8.356794153968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0011 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.823746408865 -464.856149217003 -0.032402808138 -464.892472588288 -0.036323371285 -464.895452153074 -0.002979564786 -464.895863104334 -0.000410951260 -464.895947411438 -0.000084307104 -464.895963233784 -0.000015822346 -464.895965347039 -0.000002113254 -464.895965789658 -0.000000442619 -464.895966065305 -0.000000275647 -464.895892065364 0.000073999941 -464.895895416753 -0.000003351390 -464.895895443468 -0.000000026715 -464.895895451144 -0.000000007676 -464.895895452164 -0.000000001020 -464.895895452295 -0.000000000131 -464.895895452324 -0.000000000029 -464.895895452336 -0.000000000013 -464.895895452336 0.000000000000 -464.895895452 19 1.0032 4.594010468253e+02 -2.445987996882e+03 8.360433521592e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0032 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.821436357644 -464.855867030133 -0.034430672490 -464.896568524416 -0.040701494283 -464.899789942316 -0.003221417900 -464.900341404475 -0.000551462159 -464.900428791464 -0.000087386989 -464.900446659910 -0.000017868446 -464.900449188942 -0.000002529033 -464.900449629504 -0.000000440562 -464.900449620521 0.000000008983 -464.900449680765 -0.000000060244 -464.900449760617 -0.000000079851 -464.900450081220 -0.000000320604 -464.900387765989 0.000062315232 -464.900391761750 -0.000003995761 -464.900391790721 -0.000000028971 -464.900391797854 -0.000000007134 -464.900391798875 -0.000000001020 -464.900391799004 -0.000000000129 -464.900391799039 -0.000000000035 -464.900391799030 0.000000000010 -464.900391799038 -0.000000000009 -464.900391799 22 1.0046 4.594363192826e+02 -2.446759298597e+03 8.363968716455e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0046 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.817188665896 -464.853795614149 -0.036606948252 -464.899562978889 -0.045767364740 -464.903170944431 -0.003607965542 -464.903893367670 -0.000722423239 -464.903984661390 -0.000091293721 -464.904005199748 -0.000020538358 -464.904008270691 -0.000003070943 -464.904008665227 -0.000000394536 -464.904008642896 0.000000022331 -464.904008720431 -0.000000077535 -464.904008905021 -0.000000184590 -464.904009347128 -0.000000442107 -464.904009885981 -0.000000538852 -464.903950631682 0.000059254298 -464.903954914996 -0.000004283314 -464.903954943317 -0.000000028321 -464.903954950324 -0.000000007007 -464.903954951261 -0.000000000937 -464.903954951380 -0.000000000119 -464.903954951405 -0.000000000024 -464.903954951408 -0.000000000004 -464.903954951408 0.000000000001 -464.903954951 23 1.0055 4.594682807260e+02 -2.447328846427e+03 8.366518644649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -464.811002961777 -464.849833802103 -0.038830840326 -464.901583283241 -0.051749481138 -464.905761807957 -0.004178524717 -464.906712477665 -0.000950669708 -464.906810765341 -0.000098287676 -464.906835069814 -0.000024304473 -464.906838665913 -0.000003596099 -464.906838896680 -0.000000230767 -464.906838915861 -0.000000019180 -464.906774568112 0.000064347749 -464.906779114343 -0.000004546231 -464.906779146526 -0.000000032183 -464.906779154382 -0.000000007856 -464.906779155707 -0.000000001324 -464.906779155890 -0.000000000183 -464.906779155934 -0.000000000045 -464.906779155947 -0.000000000013 -464.906779155943 0.000000000005 -464.906779156 19 1.0060 4.594918095405e+02 -2.447540505970e+03 8.367335048478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.803995540574 -464.844645287798 -0.040649747224 -464.902746759550 -0.058101471752 -464.907667121354 -0.004920361805 -464.908913099952 -0.001245978598 -464.909020369034 -0.000107269082 -464.909049075738 -0.000028706703 -464.909053810543 -0.000004734805 -464.909054133458 -0.000000322915 -464.908984866946 0.000069266512 -464.908989205111 -0.000004338166 -464.908989237109 -0.000000031998 -464.908989246790 -0.000000009681 -464.908989249286 -0.000000002496 -464.908989249907 -0.000000000621 -464.908989250087 -0.000000000180 -464.908989250122 -0.000000000035 -464.908989250128 -0.000000000006 -464.908989250 18 1.0065 4.594982408571e+02 -2.447268980424e+03 8.365838813300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.794891132864 -464.836966942518 -0.042075809654 -464.902461696462 -0.065494753944 -464.908625592362 -0.006163895900 -464.910334002794 -0.001708410432 -464.910464633154 -0.000130630360 -464.910499123582 -0.000034490428 -464.910505727202 -0.000006603620 -464.910506301317 -0.000000574115 -464.910506482366 -0.000000181049 -464.910441406168 0.000065076199 -464.910445467892 -0.000004061724 -464.910445494001 -0.000000026109 -464.910445502650 -0.000000008650 -464.910445503951 -0.000000001301 -464.910445504176 -0.000000000224 -464.910445504222 -0.000000000047 -464.910445504247 -0.000000000025 -464.910445504246 0.000000000001 -464.910445504 19 1.0067 4.595232170640e+02 -2.446927016120e+03 8.363923249254e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.792285136721 -464.834461173099 -0.042176036378 -464.903130450066 -0.068669276967 -464.909868070331 -0.006737620265 -464.911836015859 -0.001967945528 -464.911970201268 -0.000134185410 -464.912007100695 -0.000036899427 -464.912014575102 -0.000007474407 -464.912015337156 -0.000000762054 -464.911943495020 0.000071842136 -464.911947610815 -0.000004115795 -464.911947645401 -0.000000034587 -464.911947657549 -0.000000012147 -464.911947660952 -0.000000003404 -464.911947661800 -0.000000000847 -464.911947662045 -0.000000000245 -464.911947662096 -0.000000000051 -464.911947662097 -0.000000000001 -464.911947662 18 1.0070 4.594953235799e+02 -2.445974531673e+03 8.359248368450e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.786198786250 -464.828245458430 -0.042046672180 -464.902129233099 -0.073883774669 -464.910426422332 -0.008297189233 -464.912995748729 -0.002569326397 -464.913166066164 -0.000170317435 -464.913208329492 -0.000042263328 -464.913218300783 -0.000009971291 -464.913219228229 -0.000000927446 -464.913219097697 0.000000130532 -464.913218753666 0.000000344031 -464.913144288800 0.000074464866 -464.913148348245 -0.000004059445 -464.913148374324 -0.000000026079 -464.913148383387 -0.000000009063 -464.913148384868 -0.000000001481 -464.913148385165 -0.000000000298 -464.913148385231 -0.000000000065 -464.913148385242 -0.000000000012 -464.913148385253 -0.000000000010 -464.913148385 20 1.0072 4.594916689232e+02 -2.444762714649e+03 8.353165977274e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.782972240186 -464.824337110892 -0.041364870706 -464.901097898213 -0.076760787321 -464.910791918482 -0.009694020268 -464.913918540720 -0.003126622239 -464.914135836792 -0.000217296072 -464.914182161751 -0.000046324958 -464.914195019513 -0.000012857762 -464.914196365133 -0.000001345620 -464.914196548352 -0.000000183219 -464.914112910433 0.000083637919 -464.914116984237 -0.000004073805 -464.914117011189 -0.000000026952 -464.914117020493 -0.000000009304 -464.914117022122 -0.000000001629 -464.914117022467 -0.000000000345 -464.914117022555 -0.000000000088 -464.914117022577 -0.000000000023 -464.914117022583 -0.000000000006 -464.914117023 19 1.0074 4.594850325871e+02 -2.443631985559e+03 8.347522913935e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.782185990716 -464.823245993698 -0.041060002982 -464.901210456302 -0.077964462603 -464.911402704049 -0.010192247747 -464.914741006159 -0.003338302110 -464.914969371472 -0.000228365313 -464.915016493774 -0.000047122302 -464.915030028027 -0.000013534252 -464.915031416022 -0.000001387995 -464.915031652632 -0.000000236610 -464.914932503978 0.000099148654 -464.914936198449 -0.000003694471 -464.914936223254 -0.000000024805 -464.914936232798 -0.000000009544 -464.914936234332 -0.000000001534 -464.914936234685 -0.000000000353 -464.914936234778 -0.000000000093 -464.914936234812 -0.000000000034 -464.914936234808 0.000000000003 -464.914936235 19 1.0075 4.594637132721e+02 -2.442286983114e+03 8.340913615090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.779081038918 -464.818819076064 -0.039738037146 -464.898662218267 -0.079843142203 -464.911131831038 -0.012469612771 -464.915388303679 -0.004256472641 -464.915739805920 -0.000351502241 -464.915793302424 -0.000053496503 -464.915811859411 -0.000018556987 -464.915814190849 -0.000002331438 -464.915814510878 -0.000000320030 -464.915703414758 0.000111096120 -464.915707009983 -0.000003595225 -464.915707035162 -0.000000025179 -464.915707046602 -0.000000011440 -464.915707048512 -0.000000001911 -464.915707049038 -0.000000000526 -464.915707049207 -0.000000000169 -464.915707049237 -0.000000000030 -464.915707049241 -0.000000000004 -464.915707049 19 1.0077 4.594612494741e+02 -2.441206533162e+03 8.335520955793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.779533531850 -464.819246052587 -0.039712520737 -464.899470884416 -0.080224831830 -464.911877887986 -0.012407003569 -464.916116534594 -0.004238646608 -464.916454342424 -0.000337807830 -464.916507112746 -0.000052770322 -464.916525286329 -0.000018173582 -464.916527490557 -0.000002204228 -464.916527916994 -0.000000426437 -464.916407582576 0.000120334418 -464.916410746270 -0.000003163695 -464.916410769582 -0.000000023312 -464.916410781128 -0.000000011546 -464.916410782924 -0.000000001796 -464.916410783426 -0.000000000502 -464.916410783582 -0.000000000156 -464.916410783612 -0.000000000030 -464.916410783624 -0.000000000013 -464.916410784 19 1.0078 4.594416009287e+02 -2.440001312328e+03 8.329602269358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0078 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.776679547122 -464.814522216831 -0.037842669709 -464.895094653141 -0.080572436310 -464.910834671331 -0.015740018191 -464.916389635326 -0.005554963995 -464.916993622838 -0.000603987512 -464.917055848063 -0.000062225224 -464.917080365267 -0.000024517204 -464.917084414987 -0.000004049720 -464.917084848726 -0.000000433739 -464.917085016316 -0.000000167590 -464.916965188713 0.000119827604 -464.916968019578 -0.000002830866 -464.916968039770 -0.000000020191 -464.916968049644 -0.000000009874 -464.916968050645 -0.000000001002 -464.916968050857 -0.000000000211 -464.916968050915 -0.000000000058 -464.916968050927 -0.000000000012 -464.916968050931 -0.000000000004 -464.916968051 20 1.0079 4.594425729353e+02 -2.438912781259e+03 8.324152269307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.776607418946 -464.814318571266 -0.037711152320 -464.895394601853 -0.081076030587 -464.911272856587 -0.015878254734 -464.916931050693 -0.005658194106 -464.917530843830 -0.000599793137 -464.917592709938 -0.000061866108 -464.917617568848 -0.000024858911 -464.917621710958 -0.000004142110 -464.917622168275 -0.000000457317 -464.917503360038 0.000118808237 -464.917505825662 -0.000002465624 -464.917505851581 -0.000000025920 -464.917505864560 -0.000000012978 -464.917505867261 -0.000000002701 -464.917505868089 -0.000000000828 -464.917505868302 -0.000000000213 -464.917505868339 -0.000000000037 -464.917505868348 -0.000000000010 -464.917505868356 -0.000000000008 -464.917505868 20 1.0080 4.594181577730e+02 -2.437796486009e+03 8.318693170346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.775161080018 -464.811265636611 -0.036104556593 -464.890738697594 -0.079473060983 -464.910060810693 -0.019322113099 -464.916960878207 -0.006900067514 -464.917966373792 -0.001005495585 -464.918040402061 -0.000074028269 -464.918069398726 -0.000028996665 -464.918076549819 -0.000007151093 -464.918077351697 -0.000000801878 -464.917969390838 0.000107960859 -464.917971728750 -0.000002337912 -464.917971756854 -0.000000028103 -464.917971770657 -0.000000013803 -464.917971773996 -0.000000003340 -464.917971775026 -0.000000001030 -464.917971775266 -0.000000000240 -464.917971775312 -0.000000000046 -464.917971775317 -0.000000000005 -464.917971775320 -0.000000000003 -464.917971775 20 1.0080 4.594244062623e+02 -2.436975463725e+03 8.314550338343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.774089999631 -464.809263856970 -0.035173857339 -464.887835907646 -0.078572050676 -464.909296438069 -0.021460530422 -464.917058428319 -0.007761990250 -464.918400068184 -0.001341639866 -464.918481611951 -0.000081543766 -464.918512934274 -0.000031322324 -464.918522693489 -0.000009759214 -464.918523599131 -0.000000905643 -464.918419794318 0.000103804814 -464.918422034627 -0.000002240310 -464.918422064115 -0.000000029488 -464.918422077886 -0.000000013771 -464.918422081500 -0.000000003614 -464.918422082619 -0.000000001119 -464.918422082847 -0.000000000227 -464.918422082893 -0.000000000046 -464.918422082903 -0.000000000010 -464.918422083 19 1.0082 4.594074770082e+02 -2.435876427036e+03 8.309130315656e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -464.773409450539 -464.807373717977 -0.033964267438 -464.882770663414 -0.075396945438 -464.907838812033 -0.025068148618 -464.916728182056 -0.008889370024 -464.918709836751 -0.001981654694 -464.918806768885 -0.000096932135 -464.918839563799 -0.000032794914 -464.918853101296 -0.000013537497 -464.918854281669 -0.000001180373 -464.918763525389 0.000090756280 -464.918765676384 -0.000002150995 -464.918765707039 -0.000000030655 -464.918765721220 -0.000000014181 -464.918765725101 -0.000000003881 -464.918765726321 -0.000000001220 -464.918765726567 -0.000000000246 -464.918765726612 -0.000000000045 -464.918765726620 -0.000000000008 -464.918765726618 0.000000000001 -464.918765727 20 1.0082 4.594055886427e+02 -2.435201906641e+03 8.305745212313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0082 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 0.000 120.159 -1.664 121.191 1.026 0.428 120.324 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 C C C C C C H C H C H H H H C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.01549 0.03478 0.03389 0.36840 0.01580 -0.01703 0.00379 -0.01718 0.00375 0.03699 0.00267 0.00703 0.00719 0.00376 0.01371 -0.20265 -0.07819 -0.00019 -0.00157 0.04206 0.01350 0.01367 -0.00058 0.00090 -0.00194 -0.01304 -8.70599 19.54795 19.05042 207.07661 8.88062 -9.57422 8.47248 -9.65946 8.37303 20.79309 5.97780 15.71480 16.06657 8.41034 7.70500 -113.90590 -43.95155 -0.41362 -3.51962 23.64418 30.17051 30.54270 -1.30507 2.01385 -4.32896 -29.13924 -3.10651 6.97519 6.79766 73.89008 3.16883 -3.41632 3.02319 -3.44674 2.98770 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