Gaussian 16 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.126,.1622,-.5559;1.5328,1.3509,.2743;2.7338,1.0776,-.5268;3.7513,.0801,-.0566;2.9693,-1.0609,.6056;1.672,-1.2206,-.1942;.8414,.3591,-1.5888;1.5818,1.1786,1.3563;.9923,2.2736,.042;2.9279,1.6877,-1.4114;4.4893,.5162,.6426;4.3208,-.2967,-.922;2.7301,-.7975,1.6483;3.5457,-1.9969,.6497;1.8691,-1.7723,-1.1269;.9455,-1.8191,.3752;-.889,-.0769,-.1312;-1.1589,-.1952,1.3693;-1.6853,1.177,-.5072;-1.551,-1.1427,-.8225;-2.7018,.1135,1.3599;-.9367,-1.1951,1.7696;-.6037,.5462,1.967;-3.0182,.5357,-.1075;-1.6216,1.4348,-1.5757;-1.4214,2.0608,.0941;-2.9887,-.7028,-1.0404;-1.3056,-2.1909,-.6214;-3.2975,-.7591,1.6694;-2.9453,.9357,2.0498;-3.9223,1.1573,-.1973;-3.2485,-.4152,-2.0775;-3.6955,-1.4952,-.7436; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9594542.1.houk_pod_xgold.q/Gau-14863.inp" -scrdir="/work/9594542.1.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 F-TS-ABO-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.29423 -10.29287 -10.29238 -10.28984 -10.28926 -10.28917 -10.28260 -10.27861 -0.97191 -0.95176 -0.84928 -0.82622 -0.81188 -0.79003 -0.77538 -0.70864 -0.67968 -0.64881 -0.63098 -0.62627 -0.59506 -0.59227 -0.55966 -0.55573 -0.53456 -0.52755 -0.50487 -0.50238 -0.48181 -0.47725 -0.45274 -0.44500 -0.44153 -0.42700 -0.41812 -0.41618 -0.41089 -0.40934 -0.40231 -0.39874 -0.39794 -0.37897 -0.31514 -0.24777 0.03141 0.12694 0.14050 0.14673 0.15642 0.16973 0.17867 0.18454 0.19367 0.19515 0.20317 0.20939 0.21165 0.22183 0.22425 0.23001 0.23517 0.24919 0.25256 0.26060 0.26729 0.27608 0.28169 0.29132 0.29618 0.31013 0.31870 0.32482 0.32906 0.34046 0.35392 0.37267 0.38359 0.38869 0.40141 0.43474 0.47773 0.48973 0.50392 0.51776 0.52329 0.53157 0.54973 0.56008 0.58027 0.59601 0.59961 0.61322 0.62466 0.63674 0.64878 0.67011 0.68130 0.68377 0.68771 0.70154 0.71049 0.71239 0.71923 0.72142 0.72902 0.73263 0.73851 0.74386 0.75073 0.75363 0.76174 0.76322 0.77059 0.77335 0.77600 0.77875 0.78326 0.78451 0.79025 0.79468 0.79813 0.80770 0.81265 0.81906 0.82549 0.83277 0.84403 0.85239 0.85597 0.86393 0.87485 0.88399 0.91491 0.92101 0.94678 0.97924 0.99632 1.00962 1.02119 1.03874 1.04874 1.08278 1.10476 1.15395 1.18181 1.20781 1.21691 1.23691 1.24241 1.27962 1.32236 1.35408 1.37207 1.40102 1.41978 1.42559 1.43942 1.46360 1.50699 1.51027 1.53718 1.57737 1.60784 1.61268 1.63661 1.65154 1.66561 1.68744 1.70555 1.71161 1.73515 1.76291 1.77344 1.77616 1.78158 1.80437 1.80960 1.82271 1.83674 1.84054 1.85169 1.86172 1.86974 1.88000 1.88278 1.89489 1.90403 1.91089 1.92097 1.93002 1.94087 1.94166 1.94546 1.95562 1.96515 1.97475 1.98169 1.98861 2.00407 2.01193 2.02108 2.02525 2.02801 2.04765 2.05900 2.06739 2.07958 2.08698 2.10059 2.11022 2.12558 2.13735 2.14269 2.15033 2.16798 2.17076 2.19304 2.21387 2.22839 2.23794 2.25328 2.26198 2.28881 2.32014 2.33541 2.34104 2.36920 2.38204 2.38572 2.40975 2.43842 2.44241 2.46256 2.48748 2.49638 2.51195 2.51888 2.52798 2.54835 2.56050 2.62424 2.63885 2.64958 2.65247 2.68198 2.69230 2.71557 2.72322 2.74216 2.75583 2.77711 2.79750 2.80855 2.84205 2.87926 2.88982 2.92775 2.92992 2.93687 2.94966 2.97162 2.98073 3.00751 3.01013 3.02453 3.03378 3.06327 3.08089 3.08963 3.12348 3.13552 3.16052 3.16681 3.18643 3.19767 3.20956 3.27934 -10.31593 -10.30264 -10.30133 -10.29678 -10.29547 -10.29488 -10.29324 -10.29288 -10.29253 -10.29033 -10.29010 -10.28230 -10.26920 -0.97256 -0.95655 -0.85113 -0.82354 -0.81346 -0.78937 -0.77347 -0.71088 -0.67428 -0.65377 -0.63248 -0.62825 -0.59498 -0.58902 -0.56210 -0.55806 -0.53308 -0.52974 -0.50691 -0.50399 -0.48170 -0.47638 -0.45485 -0.44229 -0.43978 -0.42845 -0.41833 -0.41765 -0.41000 -0.40688 -0.40319 -0.39977 -0.39596 -0.37948 -0.33638 -0.21693 0.03539 0.12671 0.14115 0.14295 0.15691 0.16579 0.17916 0.18340 0.18922 0.19497 0.20124 0.20849 0.21062 0.21974 0.22392 0.22973 0.23633 0.24729 0.25271 0.26063 0.26697 0.27562 0.27955 0.29023 0.29591 0.30944 0.31756 0.32480 0.33009 0.34056 0.35257 0.37302 0.38309 0.38475 0.39875 0.43594 0.47742 0.49194 0.50455 0.51705 0.52494 0.53105 0.54885 0.56023 0.58876 0.59292 0.59871 0.61383 0.62906 0.63263 0.64757 0.67007 0.68038 0.68492 0.68717 0.70222 0.71016 0.71119 0.71755 0.72163 0.72987 0.73205 0.73729 0.74439 0.74896 0.75366 0.76235 0.76362 0.77024 0.77385 0.77836 0.78012 0.78180 0.78412 0.79196 0.79285 0.79751 0.80655 0.81379 0.81854 0.82394 0.83312 0.84329 0.85176 0.85601 0.86366 0.87492 0.88403 0.91336 0.91997 0.94737 0.97802 0.99290 1.00933 1.02157 1.03669 1.04726 1.08225 1.10569 1.15495 1.17987 1.20634 1.21606 1.23543 1.24107 1.28014 1.32047 1.35287 1.37072 1.39922 1.41971 1.42717 1.43730 1.46341 1.50772 1.51227 1.53777 1.57672 1.60849 1.61401 1.63572 1.64694 1.66733 1.68546 1.70513 1.71274 1.73528 1.76024 1.77194 1.77649 1.78143 1.80220 1.80962 1.82128 1.83494 1.84230 1.85023 1.85983 1.87067 1.88069 1.88213 1.89546 1.90279 1.91094 1.92147 1.92883 1.94054 1.94188 1.94528 1.95416 1.96457 1.97685 1.98266 1.98718 2.00417 2.01355 2.02527 2.02672 2.02950 2.04660 2.05825 2.06780 2.08054 2.08566 2.10018 2.10981 2.12499 2.13701 2.14243 2.15199 2.16600 2.17513 2.19655 2.21360 2.22616 2.24340 2.25371 2.26111 2.28798 2.32530 2.33524 2.34185 2.36819 2.38177 2.38997 2.40556 2.43564 2.44235 2.46337 2.48672 2.49649 2.51171 2.51675 2.52672 2.54681 2.55909 2.62436 2.63997 2.64807 2.65201 2.68332 2.69029 2.71499 2.72430 2.74146 2.75670 2.77707 2.79647 2.80925 2.84112 2.87947 2.88830 2.92521 2.92926 2.93610 2.94867 2.97032 2.97905 3.00737 3.01106 3.02166 3.03309 3.06330 3.08037 3.08971 3.12359 3.13558 3.15981 3.16611 3.18658 3.19745 3.21524 3.27639 0.5047 0.2454 0.4363 0.7108 -81.5249 -81.1407 -82.0710 -1.0651 -0.7286 -1.0886 0.0540 0.4382 -0.4922 -1.0651 -0.7286 -1.0886 2.8098 -1.4616 0.3721 -0.7726 -5.2162 -0.7764 4.1656 4.0640 1.1456 0.7041 -2881.0945 -540.6651 -455.6190 -14.8938 -3.8319 -6.2292 -3.9272 0.2405 -5.1876 -570.0735 -552.5424 -165.7405 -2.2504 -8.8628 -1.5685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.621,.2277,-.7583;1.6518,1.3405,.2556;2.879,1.0292,-.5583;3.9237,.1142,.0589;3.1191,-1.0642,.6377;1.8818,-1.1869,-.2667;1.0038,.361,-1.6483;1.6395,1.0981,1.3225;1.1073,2.2532,.0033;3.1995,1.7581,-1.3054;4.5493,.6105,.8185;4.5991,-.2388,-.7384;2.8109,-.8404,1.6713;3.7053,-1.9934,.6847;2.0996,-1.8288,-1.1368;1.0221,-1.6322,.2549;-1.1579,-.173,-.0648;-1.2762,-.2174,1.4343;-1.8205,1.1395,-.4672;-1.7605,-1.1846,-.7308;-2.838,.115,1.4021;-1.0819,-1.2059,1.8726;-.6937,.5437,1.9746;-3.1761,.5476,-.0815;-1.7181,1.3854,-1.5336;-1.503,1.9989,.1413;-3.1558,-.6594,-1.0828;-1.6282,-2.2273,-.4253;-3.4248,-.7617,1.7171;-3.0819,.9437,2.0846;-4.0675,1.1947,-.1397;-3.3454,-.3146,-2.1156;-3.8988,-1.4424,-.8621; 0.000000 1.505754 0.000000 1.504950 1.505102 0.000000 2.446005 2.589192 1.519690 0.000000 2.421185 2.842824 2.422895 1.539848 0.000000 1.520099 2.591027 2.447518 2.442981 1.537507 0.000000 1.091285 2.237066 2.269607 3.391355 3.425154 2.252907 0.000000 2.255543 1.094094 2.253514 2.789674 2.708111 2.793819 3.126191 0.000000 2.224101 1.092353 2.225396 3.536999 3.931325 3.536545 2.513792 1.832432 0.000000 2.265613 2.237550 1.091886 2.255654 3.427465 3.389386 2.625013 3.126504 2.516957 0.000000 3.347762 3.040583 2.204706 1.102108 2.209686 3.394642 4.326435 2.993118 3.900046 2.765842 0.000000 3.014412 3.488354 2.144501 1.102935 2.182961 2.916284 3.756798 3.846260 4.353448 2.503531 1.774205 0.000000 2.908487 2.846699 2.910451 2.179289 1.101516 2.176938 3.965919 2.291631 3.905736 3.970327 2.419530 3.060392 0.000000 3.370461 3.939063 3.371083 2.209448 1.099686 2.209272 4.276040 3.772550 5.024763 4.276719 2.740557 2.429590 1.761495 0.000000 2.145074 3.490489 3.018303 2.921007 2.184651 1.102891 2.501481 3.850458 4.352813 3.755509 3.971665 2.989006 3.060694 2.433767 0.000000 2.201057 3.038669 3.345513 3.392306 2.206028 1.099817 2.756007 2.995883 3.894519 4.320867 4.217614 3.965227 2.415105 2.741315 1.770990 0.000000 2.892013 3.207408 4.240865 5.091169 4.424966 3.210690 2.732311 3.371218 3.319962 4.924923 5.827993 5.796575 4.382958 5.246557 3.808110 2.642699 0.000000 3.660548 3.519881 4.773895 5.388950 4.546494 3.715737 3.877578 3.200659 3.719285 5.607196 5.916164 6.264190 4.141107 5.341532 4.539036 2.945315 1.504402 0.000000 3.572150 3.552448 4.701676 5.858655 5.520607 4.377160 3.158769 3.895661 3.167646 5.126973 6.519758 6.571459 5.472016 6.455774 4.962450 4.035385 1.524346 2.398586 0.000000 3.664722 4.358103 5.143508 5.883948 5.069330 3.671793 3.297279 4.581102 4.536737 5.795809 6.740643 6.429527 5.175545 5.703793 3.934471 2.985810 1.352836 2.420278 2.339749 0.000000 4.956075 4.793140 6.112477 6.893774 6.120580 5.172656 4.911718 4.584763 4.700430 6.817736 7.426794 7.747019 5.735383 6.911916 5.882466 4.389627 2.248888 1.597034 2.362066 2.720170 0.000000 4.035159 4.070824 5.156854 5.485233 4.380998 3.655220 4.382032 3.607848 4.500280 6.100419 6.009986 6.326578 3.915045 4.994829 4.423328 2.687986 2.196884 1.098663 3.394328 2.690543 2.247226 0.000000 3.595402 3.015200 4.406325 5.017477 4.348619 3.827813 4.005124 2.485254 3.170598 5.233627 5.369375 5.998882 3.780213 5.239518 4.807485 3.261284 2.210956 1.100235 2.754537 3.382980 2.260363 1.795008 0.000000 4.855197 4.904187 6.092908 7.114397 6.537954 5.350270 4.467838 5.046165 4.611311 6.603935 7.777886 7.842397 6.390822 7.375483 5.881624 4.742320 2.143075 2.547988 1.528672 2.329370 1.581940 3.358429 3.223325 0.000000 3.618140 3.815709 4.712888 5.998460 5.840674 4.602245 2.910523 4.417347 3.331405 4.936993 6.738910 6.570880 5.978022 6.763904 5.006243 4.451197 2.213513 3.401842 1.099143 2.692721 3.389185 4.326875 3.750433 2.221812 0.000000 3.702161 3.224820 4.542210 5.745253 5.567155 4.666137 3.488499 3.475898 2.626330 4.925922 6.246334 6.558693 5.386295 6.584897 5.409534 4.424261 2.208752 2.575901 1.099842 3.310801 2.630758 3.666833 2.476671 2.226016 1.796668 0.000000 4.869375 5.376291 6.288550 7.212608 6.519103 5.130506 4.320165 5.645259 5.276151 6.803287 8.037188 7.773929 6.574123 7.209626 5.384193 4.493415 2.294517 3.172355 2.323406 1.531832 2.622112 3.651604 4.105752 1.568419 2.540005 3.361087 0.000000 4.086022 4.894014 5.562140 6.044892 5.001950 3.664406 3.888790 4.979009 5.267083 6.321788 6.910951 6.544540 5.101412 5.452785 3.815926 2.800151 2.138124 2.760736 3.372586 1.094637 3.207715 2.573338 3.783025 3.196002 3.779943 4.265873 2.285659 0.000000 5.706786 5.685716 6.937070 7.584049 6.639266 5.681304 5.674473 5.409400 5.706795 7.704999 8.141054 8.407499 6.236387 7.309042 6.308921 4.761414 2.942961 2.234453 3.310573 2.990210 1.101017 2.389781 3.037962 2.238533 4.253260 3.714507 2.814636 3.156886 0.000000 5.541816 5.090184 6.521014 7.339560 6.676622 5.891208 5.564785 4.784925 4.857557 7.184064 7.742621 8.268260 6.170767 7.526774 6.701563 5.179333 3.093302 2.243073 2.853258 3.768570 1.100904 2.943777 2.423901 2.203976 3.891825 2.717084 3.550714 4.297443 1.777936 0.000000 5.803156 5.734760 6.961015 8.066310 7.573237 6.409534 5.356188 5.892049 5.283865 7.381406 8.689516 8.804652 7.398170 8.441564 6.940305 5.835312 3.215884 3.501790 2.271365 3.366372 2.248283 4.327391 4.034409 1.103035 2.738408 2.702220 2.271200 4.212131 2.772801 2.445784 0.000000 5.177045 5.773586 6.555475 7.599474 7.066276 5.612739 4.426097 6.218119 5.559714 6.912932 8.472946 8.063292 7.246826 7.769965 5.735699 5.141044 3.001865 4.110071 2.675254 2.277316 3.580032 4.671604 4.949575 2.215827 2.424215 3.720272 1.105270 3.076423 3.859550 4.392552 2.589168 0.000000 5.767919 6.308987 7.220803 8.028900 7.186370 5.816853 5.282627 6.472950 6.282361 7.799113 8.854905 8.583598 7.197271 7.779412 6.017111 5.049692 3.124106 3.694876 3.337884 2.157798 2.945791 3.933198 4.718507 2.256479 3.633538 4.311508 1.101676 2.441891 2.709341 3.878638 2.739451 1.774633 0.000000 1.8729178 0.4075378 0.4001154 Grimme-D2 -0.0290190359 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 0 forward 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.126,.1622,-.5559;1.5328,1.3509,.2743;2.7338,1.0776,-.5268;3.7513,.0801,-.0566;2.9693,-1.0609,.6056;1.672,-1.2206,-.1942;.8414,.3591,-1.5888;1.5818,1.1786,1.3563;.9923,2.2736,.042;2.9279,1.6877,-1.4114;4.4893,.5162,.6426;4.3208,-.2967,-.922;2.7301,-.7975,1.6483;3.5457,-1.9969,.6497;1.8691,-1.7723,-1.1269;.9455,-1.8191,.3752;-.889,-.0769,-.1312;-1.1589,-.1952,1.3693;-1.6853,1.177,-.5072;-1.551,-1.1427,-.8225;-2.7018,.1135,1.3599;-.9367,-1.1951,1.7696;-.6037,.5462,1.967;-3.0182,.5357,-.1075;-1.6216,1.4348,-1.5757;-1.4214,2.0608,.0941;-2.9887,-.7028,-1.0404;-1.3056,-2.1909,-.6214;-3.2975,-.7591,1.6694;-2.9453,.9357,2.0498;-3.9223,1.1573,-.1973;-3.2485,-.4152,-2.0775;-3.6955,-1.4952,-.7436; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.126,.1622,-.5559;1.5328,1.3509,.2743;2.7338,1.0776,-.5268;3.7513,.0801,-.0566;2.9693,-1.0609,.6056;1.672,-1.2206,-.1942;.8414,.3591,-1.5888;1.5818,1.1786,1.3563;.9923,2.2736,.042;2.9279,1.6876,-1.4114;4.4893,.5162,.6426;4.3208,-.2966,-.922;2.7301,-.7975,1.6483;3.5457,-1.9969,.6497;1.8691,-1.7723,-1.1269;.9455,-1.8191,.3752;-.889,-.0769,-.1312;-1.1589,-.1952,1.3693;-1.6853,1.177,-.5072;-1.551,-1.1427,-.8225;-2.7018,.1135,1.3599;-.9367,-1.1951,1.7696;-.6037,.5462,1.967;-3.0182,.5357,-.1075;-1.6216,1.4348,-1.5757;-1.4214,2.0608,.0941;-2.9887,-.7028,-1.0404;-1.3056,-2.1909,-.6214;-3.2975,-.7591,1.6694;-2.9452,.9357,2.0498;-3.9223,1.1573,-.1973;-3.2485,-.4152,-2.0775;-3.6955,-1.4952,-.7436; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290132880 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0995,.1512,-.5361;1.5419,1.3441,.2802;2.7531,1.084,-.512;3.7588,.0768,-.046;2.9758,-1.0636,.6163;1.6789,-1.2244,-.1831;.8711,.3559,-1.5847;1.591,1.1728,1.363;1.0014,2.2679,.0502;2.9395,1.6847,-1.4042;4.4981,.5103,.6546;4.3291,-.3005,-.9106;2.737,-.8006,1.6591;3.5525,-1.9994,.6598;1.8773,-1.7745,-1.1164;.956,-1.8271,.386;-.8653,-.0749,-.1219;-1.1538,-.1983,1.3793;-1.677,1.1736,-.4959;-1.545,-1.1476,-.8135;-2.695,.11,1.371;-.9296,-1.1979,1.78;-.5983,.5427,1.9775;-3.0102,.5321,-.0959;-1.6151,1.4322,-1.5645;-1.4151,2.0586,.1048;-2.9817,-.7072,-1.0263;-1.2947,-2.1962,-.6208;-3.2918,-.7619,1.6806;-2.9387,.932,2.061;-3.9138,1.1537,-.1875;-3.236,-.4192,-2.0649;-3.6924,-1.4971,-.7321; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290100683 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0658,.1436,-.5277;1.5436,1.3402,.2747;2.7657,1.0938,-.5088;3.7593,.0769,-.0466;2.9753,-1.0629,.6157;1.6787,-1.2248,-.1832;.8923,.3552,-1.5885;1.5937,1.1707,1.3585;1.0037,2.2656,.047;2.9447,1.6854,-1.4079;4.5002,.5077,.6552;4.3304,-.3011,-.9104;2.7368,-.8004,1.6587;3.5522,-1.9987,.6584;1.8784,-1.7732,-1.1172;.9594,-1.8319,.3854;-.8486,-.0699,-.124;-1.1554,-.1981,1.3782;-1.6759,1.1736,-.4958;-1.5458,-1.1491,-.8155;-2.6951,.1098,1.3708;-.9294,-1.1975,1.7792;-.5997,.5424,1.9767;-3.0093,.5319,-.0956;-1.6155,1.4328,-1.5645;-1.4157,2.0596,.1043;-2.9816,-.7083,-1.0237;-1.2911,-2.198,-.6311;-3.2928,-.7615,1.6804;-2.9389,.9317,2.0609;-3.9123,1.1534,-.189;-3.2308,-.4198,-2.0635;-3.6959,-1.4957,-.7318; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290103094 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0319,.1363,-.5191;1.5449,1.3357,.269;2.7783,1.1038,-.5056;3.76,.0769,-.0471;2.9747,-1.0621,.615;1.678,-1.2251,-.1831;.9099,.3531,-1.5878;1.597,1.1692,1.354;1.0064,2.2634,.0439;2.9505,1.6864,-1.4114;4.5026,.5047,.6557;4.3318,-.3018,-.9102;2.7367,-.8003,1.6584;3.5516,-1.9979,.6568;1.8792,-1.7715,-1.118;.9629,-1.8376,.3849;-.8322,-.0653,-.1264;-1.1568,-.1979,1.3771;-1.6745,1.1737,-.4959;-1.5464,-1.1503,-.8173;-2.6952,.1095,1.3705;-.9292,-1.197,1.7783;-.6012,.5421,1.9762;-3.0082,.5316,-.0954;-1.6158,1.4335,-1.5646;-1.4164,2.0607,.1038;-2.9814,-.7092,-1.0212;-1.2875,-2.1996,-.6415;-3.2937,-.7611,1.6802;-2.9388,.9313,2.0607;-3.9105,1.1533,-.1904;-3.2258,-.4205,-2.0621;-3.6989,-1.4945,-.7314; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290142804 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9982,.1291,-.5102;1.546,1.3306,.2628;2.7908,1.1142,-.5021;3.7609,.077,-.0476;2.9739,-1.061,.6142;1.6766,-1.2254,-.1829;.9226,.3494,-1.5839;1.6005,1.1684,1.3491;1.0096,2.261,.0408;2.9567,1.6876,-1.4148;4.5055,.5009,.6562;4.3331,-.3026,-.9101;2.7367,-.8001,1.6579;3.5506,-1.9971,.6548;1.8797,-1.769,-1.1192;.967,-1.8451,.3845;-.8161,-.0609,-.129;-1.1579,-.1977,1.3759;-1.673,1.1738,-.4959;-1.5464,-1.1514,-.8191;-2.6951,.1093,1.3701;-.9289,-1.1965,1.7772;-.6028,.5417,1.9762;-3.0068,.5312,-.0952;-1.6162,1.4344,-1.5646;-1.4171,2.0619,.1031;-2.981,-.7102,-1.0185;-1.2839,-2.2011,-.6522;-3.2943,-.7609,1.6799;-2.9384,.9309,2.0605;-3.9084,1.1535,-.192;-3.221,-.4212,-2.0605;-3.7016,-1.4933,-.7307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290227968 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9646,.122,-.501;1.5466,1.3249,.2561;2.803,1.1248,-.4982;3.7621,.0771,-.048;2.9728,-1.0597,.6132;1.6742,-1.2258,-.1825;.9294,.3441,-1.5776;1.6042,1.1681,1.3437;1.0131,2.2585,.0376;2.9633,1.6888,-1.4181;4.509,.4962,.6566;4.3343,-.3036,-.9102;2.7368,-.7998,1.6574;3.5491,-1.9962,.6523;1.8796,-1.7655,-1.1206;.9718,-1.8546,.3842;-.8005,-.0568,-.1317;-1.1586,-.1974,1.3746;-1.671,1.1741,-.4961;-1.5458,-1.1521,-.8207;-2.6949,.1091,1.3695;-.9286,-1.196,1.7759;-.6045,.5413,1.9767;-3.0052,.5308,-.0949;-1.6164,1.4355,-1.5647;-1.4177,2.0633,.1023;-2.9804,-.7111,-1.0157;-1.2799,-2.2024,-.6636;-3.2946,-.7606,1.6794;-2.9377,.9306,2.0603;-3.9058,1.1539,-.1936;-3.2164,-.4219,-2.0586;-3.7037,-1.4924,-.7297; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290365981 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9313,.115,-.4915;1.5468,1.3186,.2489;2.8149,1.1359,-.494;3.7637,.0772,-.0484;2.9713,-1.0579,.6119;1.6708,-1.2263,-.1818;.9296,.3371,-1.5695;1.6079,1.1682,1.3379;1.0168,2.2558,.0341;2.9703,1.6899,-1.421;4.5132,.4906,.657;4.3353,-.3046,-.9105;2.737,-.7992,1.6568;3.547,-1.9951,.6492;1.879,-1.7608,-1.1224;.9773,-1.8662,.384;-.7856,-.0531,-.1344;-1.1589,-.1971,1.3731;-1.6686,1.1744,-.4964;-1.5446,-1.1526,-.8224;-2.6945,.1088,1.3688;-.9282,-1.1956,1.7743;-.6064,.5407,1.9777;-3.003,.5304,-.0947;-1.6165,1.4369,-1.5649;-1.4182,2.0649,.1015;-2.9795,-.712,-1.0127;-1.2754,-2.2036,-.6758;-3.2947,-.7605,1.6787;-2.9366,.9302,2.0599;-3.9027,1.1545,-.1954;-3.2121,-.4228,-2.0565;-3.7051,-1.4915,-.728; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290563632 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8988,.108,-.4817;1.5465,1.3119,.2411;2.8265,1.1473,-.4892;3.7656,.0774,-.0488;2.9693,-1.0557,.6103;1.666,-1.2269,-.1808;.9231,.3284,-1.5603;1.6113,1.1684,1.3314;1.0205,2.2528,.03;2.9777,1.6913,-1.4234;4.5183,.4839,.6573;4.3361,-.3057,-.9113;2.7372,-.7984,1.6561;3.5439,-1.9937,.6455;1.8776,-1.7547,-1.1246;.9833,-1.8802,.3837;-.7719,-.0497,-.1368;-1.1589,-.1968,1.3714;-1.6657,1.1749,-.4968;-1.5425,-1.1527,-.824;-2.6937,.1086,1.3678;-.9275,-1.1953,1.7722;-.6082,.54,1.9791;-3.0004,.5299,-.0945;-1.6162,1.4385,-1.5652;-1.4184,2.0666,.1005;-2.978,-.713,-1.0095;-1.27,-2.2044,-.6892;-3.2945,-.7605,1.6776;-2.9352,.9297,2.0594;-3.8989,1.1552,-.1974;-3.2081,-.4241,-2.054;-3.7057,-1.4909,-.7256; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290828386 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8674,.1008,-.4716;1.5455,1.3046,.2326;2.838,1.1592,-.4837;3.7679,.0777,-.0493;2.9665,-1.0529,.6083;1.6597,-1.2279,-.1795;.9098,.3176,-1.5506;1.6142,1.1687,1.3241;1.0238,2.2491,.0248;2.9858,1.6931,-1.4249;4.5244,.4758,.6576;4.3363,-.3067,-.9126;2.7373,-.7971,1.655;3.5397,-1.992,.641;1.875,-1.7471,-1.1273;.9896,-1.8963,.3832;-.76,-.0466,-.1387;-1.1584,-.1964,1.3696;-1.662,1.1755,-.4973;-1.5394,-1.1524,-.8258;-2.6926,.1084,1.3667;-.9266,-1.1951,1.7697;-.6097,.5392,1.9807;-2.997,.5296,-.0944;-1.6153,1.4403,-1.5657;-1.4179,2.0685,.0995;-2.9759,-.714,-1.006;-1.263,-2.2047,-.7043;-3.2939,-.7605,1.6762;-2.9333,.9292,2.0588;-3.8942,1.1561,-.1995;-3.2044,-.4258,-2.051;-3.7051,-1.4906,-.7221; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0291166969 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8382,.0933,-.4617;1.5435,1.2967,.2231;2.8494,1.1717,-.4773;3.7704,.0781,-.0498;2.9626,-1.0494,.6057;1.6515,-1.2291,-.1776;.8906,.3046,-1.5413;1.6155,1.1688,1.3157;1.0261,2.2444,.0177;2.9951,1.6961,-1.4248;4.5318,.4658,.6577;4.3358,-.3075,-.9148;2.7371,-.7952,1.6536;3.534,-1.9899,.6356;1.8708,-1.7379,-1.1304;.9958,-1.9144,.3825;-.7511,-.0441,-.1393;-1.1576,-.1961,1.3678;-1.6577,1.1763,-.498;-1.5353,-1.1518,-.8278;-2.691,.1082,1.3654;-.9252,-1.1951,1.7665;-.6109,.5382,1.9823;-2.9927,.5293,-.0944;-1.6132,1.4418,-1.5663;-1.4164,2.0704,.0983;-2.9729,-.7152,-1.0021;-1.2535,-2.2044,-.722;-3.2928,-.7605,1.6741;-2.9311,.9285,2.0581;-3.8888,1.157,-.2019;-3.2012,-.4284,-2.0475;-3.7028,-1.4906,-.7169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0291580808 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8126,.0854,-.4524;1.5405,1.2884,.2125;2.8608,1.1849,-.4697;3.7731,.0788,-.0505;2.9571,-1.0452,.6023;1.6411,-1.231,-.1753;.867,.2892,-1.5334;1.6141,1.1689,1.3063;1.0264,2.2383,.0077;3.0063,1.7016,-1.422;4.5406,.4533,.6575;4.3337,-.3079,-.9183;2.7361,-.7923,1.6515;3.5262,-1.9873,.6295;1.8643,-1.7279,-1.1335;1.0008,-1.9336,.3817;-.7464,-.0423,-.138;-1.1565,-.1959,1.3662;-1.6524,1.1773,-.4987;-1.5298,-1.1505,-.8302;-2.6887,.1081,1.364;-.9234,-1.1955,1.7629;-.6111,.537,1.9835;-2.9872,.5295,-.0946;-1.6091,1.4428,-1.567;-1.4134,2.0724,.0971;-2.9685,-.7167,-.9977;-1.2403,-2.203,-.7437;-3.2913,-.7605,1.6713;-2.9284,.9278,2.0575;-3.8824,1.1577,-.2047;-3.1987,-.4326,-2.0435;-3.6984,-1.4912,-.7094; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0292057661 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7925,.0771,-.4451;1.5362,1.2802,.2007;2.8717,1.1985,-.4608;3.7753,.0796,-.0513;2.9498,-1.0404,.598;1.6289,-1.2334,-.1728;.843,.2719,-1.5284;1.608,1.1693,1.2959;1.0235,2.2304,-.0063;3.0204,1.7121,-1.4146;4.5502,.4385,.6568;4.3293,-.3077,-.9235;2.7335,-.7882,1.6485;3.5163,-1.9841,.6232;1.8549,-1.7194,-1.1357;1.003,-1.9511,.3816;-.7459,-.0412,-.1345;-1.1554,-.196,1.3655;-1.6465,1.1786,-.4992;-1.5232,-1.1486,-.8331;-2.6858,.1083,1.3628;-.9215,-1.1963,1.7595;-.6102,.5355,1.9846;-2.9808,.5301,-.0951;-1.6019,1.4425,-1.5679;-1.4084,2.0742,.096;-2.9628,-.7188,-.9929;-1.2228,-2.1999,-.7702;-3.2896,-.7602,1.6678;-2.9256,.9272,2.0572;-3.8757,1.158,-.2077;-3.1974,-.4392,-2.039;-3.6912,-1.4926,-.6989; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0292565012 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7784,.0686,-.4411;1.5311,1.2731,.1883;2.8812,1.212,-.4504;3.776,.0801,-.0526;2.9407,-1.0358,.5932;1.6157,-1.2367,-.1704;.8216,.2545,-1.5271;1.5955,1.1712,1.2852;1.0172,2.2215,-.0248;3.0382,1.7304,-1.4002;4.5589,.4223,.6548;4.3217,-.3069,-.9305;2.7281,-.7829,1.6444;3.5052,-1.9807,.6185;1.8425,-1.7168,-1.1358;1.001,-1.963,.3839;-.747,-.0409,-.1295;-1.1547,-.1966,1.3665;-1.64,1.1798,-.4992;-1.5157,-1.146,-.8366;-2.6826,.109,1.3621;-.9205,-1.1977,1.758;-.6084,.5335,1.9861;-2.9737,.5312,-.0959;-1.592,1.4407,-1.5685;-1.402,2.076,.0952;-2.9559,-.7215,-.988;-1.202,-2.1947,-.8008;-3.2881,-.7592,1.664;-2.9231,.9269,2.0574;-3.8693,1.1576,-.211;-3.1978,-.4487,-2.0343;-3.6813,-1.4951,-.6856; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0293030607 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7694,.0609,-.4409;1.5251,1.2683,.1756;2.8883,1.2245,-.4389;3.774,.08,-.0544;2.9305,-1.032,.5885;1.603,-1.2409,-.1684;.805,.2385,-1.5294;1.5776,1.1758,1.2746;1.009,2.2132,-.0475;3.0611,1.7591,-1.3771;4.5656,.4053,.651;4.3102,-.3059,-.939;2.7197,-.7764,1.6394;3.4939,-1.9775,.6167;1.8278,-1.7222,-1.1334;.9953,-1.9691,.3905;-.7468,-.0411,-.1244;-1.1539,-.1977,1.3691;-1.6332,1.1808,-.4985;-1.5077,-1.1429,-.8402;-2.6797,.1106,1.362;-.9211,-1.1997,1.7589;-.6063,.5308,1.9895;-2.9666,.5324,-.0968;-1.5806,1.4383,-1.5684;-1.3952,2.0774,.0951;-2.9487,-.7247,-.9831;-1.1798,-2.1876,-.8352;-3.2875,-.757,1.6612;-2.9209,.928,2.0576;-3.8631,1.157,-.2146;-3.1998,-.4605,-2.0296;-3.6696,-1.4988,-.6703; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0293417393 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7645,.0545,-.4438;1.5187,1.2662,.1633;2.893,1.2355,-.4268;3.7692,.0789,-.0569;2.9203,-1.0296,.5847;1.5918,-1.2456,-.1667;.7942,.2248,-1.5341;1.5564,1.1834,1.2642;1.0004,2.2069,-.0725;3.0897,1.7989,-1.3442;4.5705,.3886,.6445;4.2949,-.3058,-.9489;2.7092,-.7694,1.6346;3.4837,-1.975,.618;1.8123,-1.7346,-1.1291;.9865,-1.9692,.4007;-.7451,-.0418,-.1204;-1.1525,-.1991,1.3726;-1.6265,1.1812,-.4971;-1.4998,-1.1396,-.8439;-2.677,.113,1.3625;-.9229,-1.2023,1.7612;-.6039,.5272,1.9945;-2.9601,.5332,-.0976;-1.5695,1.4364,-1.5673;-1.389,2.0781,.0962;-2.9418,-.7282,-.9783;-1.1583,-2.1792,-.8709;-3.2874,-.7531,1.6604;-2.9181,.9311,2.0573;-3.8571,1.1564,-.2183;-3.2029,-.4731,-2.0247;-3.6574,-1.5031,-.6546; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0293715942 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7622,.0496,-.4483;1.512,1.2663,.1515;2.896,1.245,-.4144;3.7624,.0767,-.0603;2.911,-1.0284,.5823;1.5824,-1.2504,-.1648;.7884,.2131,-1.5398;1.5347,1.1931,1.254;.9924,2.2027,-.0975;3.1231,1.8471,-1.3016;4.5746,.3725,.6346;4.2763,-.3072,-.9601;2.6988,-.7623,1.6306;3.475,-1.9732,.6217;1.798,-1.75,-1.1232;.9762,-1.9663,.4126;-.7425,-.0427,-.1179;-1.1506,-.2007,1.3758;-1.6205,1.1811,-.4954;-1.4928,-1.1368,-.8472;-2.6742,.1159,1.3633;-.9249,-1.2052,1.7632;-.6009,.5231,1.9995;-2.9544,.5334,-.098;-1.5602,1.4356,-1.5656;-1.3837,2.0778,.0985;-2.9358,-.7318,-.9739;-1.1382,-2.1703,-.9072;-3.2874,-.7479,1.6619;-2.9139,.9359,2.0563;-3.8515,1.1556,-.2215;-3.206,-.4849,-2.0199;-3.6462,-1.5076,-.6403; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294020084 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7607,.0459,-.4534;1.5053,1.2677,.1403;2.8983,1.2536,-.4015;3.7546,.0735,-.0647;2.9025,-1.028,.5811;1.5741,-1.2548,-.1622;.7855,.2032,-1.5458;1.5114,1.2043,1.2444;.9851,2.2,-.1222;3.158,1.8983,-1.2505;4.5791,.3568,.6211;4.2546,-.3102,-.9733;2.6897,-.7552,1.6277;3.4673,-1.972,.6271;1.785,-1.7657,-1.1158;.965,-1.9604,.4246;-.7395,-.0436,-.117;-1.1479,-.2025,1.3777;-1.6152,1.1808,-.4939;-1.4866,-1.1347,-.8507;-2.6706,.1191,1.3644;-.9264,-1.2084,1.7638;-.5964,.5183,2.0032;-2.9493,.5331,-.098;-1.5526,1.4357,-1.5638;-1.3789,2.0767,.1013;-2.9307,-.7354,-.9697;-1.1218,-2.1608,-.9389;-3.2866,-.7418,1.6656;-2.9077,.9421,2.0548;-3.8467,1.1544,-.2236;-3.2098,-.4954,-2.0151;-3.6361,-1.5121,-.6273; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294164673 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7623,.0431,-.4582;1.4991,1.2704,.1294;2.9002,1.2611,-.3882;3.7468,.0698,-.0697;2.8949,-1.0274,.5814;1.5669,-1.2584,-.1586;.7851,.1921,-1.5511;1.4912,1.2171,1.2342;.9803,2.199,-.1475;3.1943,1.9458,-1.1947;4.586,.3395,.6042;4.2302,-.3149,-.9878;2.6824,-.7477,1.6264;3.4601,-1.9708,.6326;1.7759,-1.7769,-1.1088;.9573,-1.9598,.4348;-.7381,-.0447,-.117;-1.1448,-.2043,1.3787;-1.6117,1.1804,-.4928;-1.4825,-1.1329,-.8538;-2.6665,.1225,1.3659;-.9272,-1.2118,1.7624;-.591,.5132,2.0057;-2.9452,.5324,-.0975;-1.5482,1.4366,-1.5623;-1.376,2.0756,.1037;-2.927,-.7389,-.9655;-1.1011,-2.154,-.985;-3.2855,-.7349,1.6711;-2.8997,.9492,2.0533;-3.8426,1.1531,-.2252;-3.2117,-.5044,-2.0103;-3.6294,-1.5156,-.6162; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294820138 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7549,.0405,-.4631;1.4931,1.2718,.122;2.9029,1.2681,-.3752;3.7403,.0653,-.0755;2.8895,-1.0276,.582;1.5613,-1.2606,-.1559;.7828,.1892,-1.5578;1.4588,1.2295,1.2296;.9731,2.196,-.1704;3.2201,1.9925,-1.1351;4.5916,.328,.5847;4.2036,-.3194,-1.005;2.6756,-.7389,1.6245;3.454,-1.971,.6423;1.7617,-1.7957,-1.0979;.9423,-1.9406,.4473;-.7314,-.0444,-.1195;-1.141,-.2069,1.3778;-1.6075,1.1802,-.4924;-1.4763,-1.1324,-.8587;-2.6615,.125,1.3669;-.9278,-1.2161,1.7604;-.5825,.5061,2.0062;-2.9414,.5316,-.0969;-1.5422,1.4366,-1.5616;-1.3707,2.0737,.1061;-2.9237,-.7414,-.9631;-1.1094,-2.137,-.9663;-3.2827,-.7288,1.6773;-2.8901,.9556,2.0515;-3.8404,1.1506,-.223;-3.2231,-.5134,-2.006;-3.6168,-1.5219,-.6035; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294492417 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7668,.0406,-.4669;1.4901,1.2742,.1159;2.9021,1.2696,-.3667;3.7365,.0634,-.0798;2.8863,-1.0263,.5827;1.5572,-1.2618,-.1522;.7849,.1801,-1.5592;1.4496,1.2402,1.2203;.9746,2.1953,-.19;3.2556,2.0325,-1.0775;4.6035,.312,.5656;4.1814,-.3246,-1.0178;2.6728,-.7313,1.6236;3.4493,-1.97,.6469;1.7548,-1.8032,-1.0918;.9423,-1.9443,.46;-.7377,-.0459,-.1192;-1.1389,-.2083,1.3772;-1.6073,1.1798,-.4928;-1.4792,-1.1301,-.8562;-2.6589,.127,1.3675;-.9279,-1.2197,1.7543;-.578,.5007,2.0073;-2.94,.531,-.0969;-1.5421,1.4384,-1.5616;-1.3701,2.0731,.1062;-2.923,-.7438,-.9604;-1.0752,-2.1517,-1.0351;-3.2818,-.7233,1.6831;-2.8813,.9616,2.049;-3.8379,1.1504,-.2244;-3.2221,-.52,-2.003;-3.6151,-1.5232,-.5961; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294765113 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7575,.0377,-.4671;1.4856,1.2771,.107;2.9063,1.2765,-.3544;3.7313,.0584,-.086;2.8821,-1.025,.5844;1.5529,-1.2639,-.1468;.7928,.1692,-1.5659;1.4361,1.2563,1.2133;.9739,2.197,-.2111;3.2823,2.0608,-1.0218;4.6141,.295,.5439;4.1562,-.3306,-1.0338;2.672,-.7237,1.6243;3.4449,-1.9686,.651;1.7532,-1.8056,-1.0855;.9401,-1.9466,.4647;-.7301,-.0456,-.1223;-1.137,-.2106,1.376;-1.6063,1.1796,-.4924;-1.472,-1.1318,-.8667;-2.6554,.1303,1.3699;-.9288,-1.2233,1.7511;-.5739,.4953,2.0079;-2.9382,.5302,-.0948;-1.544,1.4387,-1.5613;-1.3708,2.0734,.1065;-2.9224,-.7463,-.956;-1.0822,-2.1328,-1.0357;-3.2818,-.716,1.6901;-2.8736,.9683,2.0487;-3.8367,1.1492,-.2241;-3.2252,-.5245,-1.998;-3.6145,-1.5242,-.5884; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0294975776 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7657,.037,-.4722;1.4824,1.2801,.1001;2.9098,1.2806,-.3416;3.7256,.0539,-.0935;2.8787,-1.0246,.5873;1.5503,-1.2653,-.1422;.7756,.1686,-1.5598;1.4081,1.2735,1.2077;.9699,2.1932,-.2364;3.3115,2.1029,-.9491;4.6167,.2836,.5199;4.1297,-.335,-1.0501;2.6711,-.7144,1.6252;3.4406,-1.9684,.66;1.7486,-1.8155,-1.0763;.9298,-1.935,.472;-.7339,-.0464,-.1248;-1.1328,-.2141,1.3735;-1.6054,1.1789,-.494;-1.4754,-1.1286,-.8659;-2.6501,.1327,1.3708;-.9291,-1.2291,1.7451;-.5648,.4869,2.0063;-2.9364,.5288,-.0944;-1.5432,1.4377,-1.5629;-1.3679,2.0716,.1058;-2.9214,-.7495,-.9542;-1.0755,-2.1281,-1.0574;-3.2781,-.7102,1.6962;-2.8634,.974,2.0472;-3.8363,1.1459,-.2208;-3.2364,-.5312,-1.9943;-3.6067,-1.5303,-.5789; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0295055399 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7573,.0366,-.4753;1.4767,1.283,.0916;2.9107,1.2847,-.3277;3.7206,.0498,-.0996;2.8757,-1.0237,.5894;1.5447,-1.265,-.1363;.8175,.1589,-1.583;1.393,1.2778,1.1956;.9722,2.1978,-.2489;3.3276,2.1201,-.8916;4.6298,.2682,.497;4.1029,-.3414,-1.0661;2.6714,-.7071,1.6262;3.4375,-1.9675,.6669;1.7405,-1.8237,-1.0659;.9237,-1.9284,.4854;-.7262,-.0468,-.1275;-1.1292,-.2161,1.3718;-1.6041,1.1781,-.495;-1.4716,-1.1289,-.871;-2.6451,.1353,1.3725;-.9289,-1.2326,1.7406;-.5575,.4809,2.0057;-2.9346,.5281,-.0924;-1.5437,1.4362,-1.5641;-1.3666,2.0712,.1039;-2.9218,-.7512,-.9498;-1.0625,-2.1238,-1.0954;-3.2745,-.7047,1.7029;-2.8534,.9797,2.0465;-3.8353,1.1446,-.2179;-3.2413,-.5355,-1.9889;-3.6041,-1.533,-.5715; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0295172990 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7687,.0352,-.4788;1.4762,1.2851,.0877;2.9106,1.2862,-.3192;3.7157,.047,-.1056;2.8732,-1.0219,.5911;1.5426,-1.2665,-.1304;.7865,.1504,-1.5683;1.3843,1.2924,1.1915;.9741,2.1964,-.2689;3.3663,2.1648,-.8201;4.6379,.2533,.4744;4.0774,-.346,-1.0795;2.6718,-.6993,1.6265;3.4324,-1.9664,.669;1.7349,-1.8295,-1.0578;.9252,-1.932,.4981;-.7322,-.0468,-.1317;-1.1272,-.2176,1.369;-1.6052,1.1782,-.4963;-1.4702,-1.1291,-.877;-2.6419,.137,1.3743;-.9271,-1.2355,1.7336;-.5534,.4762,2.0041;-2.9339,.5272,-.0905;-1.5482,1.4366,-1.5658;-1.3665,2.0724,.1009;-2.9219,-.7537,-.9463;-1.0654,-2.1088,-1.1006;-3.2728,-.6998,1.7093;-2.844,.9843,2.0466;-3.8338,1.1443,-.2168;-3.243,-.5395,-1.9836;-3.6036,-1.5337,-.5624; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0295415896 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,.0337,-.4768;1.4727,1.2872,.0813;2.9186,1.2959,-.3039;3.713,.0419,-.1134;2.8721,-1.0224,.5929;1.5401,-1.2678,-.1254;.7828,.1496,-1.5706;1.3598,1.316,1.1902;.9702,2.1934,-.293;3.3551,2.1554,-.7805;4.6422,.2448,.4496;4.0517,-.3511,-1.0974;2.6733,-.6908,1.6265;3.4313,-1.9671,.6779;1.7293,-1.8437,-1.0459;.9157,-1.9147,.5079;-.7252,-.0466,-.1352;-1.1238,-.2209,1.3653;-1.6047,1.1774,-.4984;-1.4725,-1.1266,-.8781;-2.637,.1391,1.3751;-.9273,-1.2411,1.7262;-.5441,.4682,2.0007;-2.9327,.5262,-.0899;-1.5515,1.4361,-1.568;-1.3655,2.071,.0993;-2.9222,-.7559,-.9443;-1.0524,-2.1089,-1.1387;-3.2704,-.6932,1.7176;-2.8331,.9907,2.0443;-3.8348,1.1411,-.2135;-3.2553,-.5463,-1.9812;-3.5983,-1.5382,-.5541; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0295218673 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.764,.0344,-.4814;1.4705,1.2897,.0771;2.9129,1.2881,-.2992;3.7091,.0415,-.1176;2.8721,-1.0213,.5943;1.5373,-1.2671,-.1202;.8151,.1436,-1.5857;1.3458,1.323,1.1786;.9737,2.192,-.3084;3.3983,2.2115,-.7039;4.6446,.2388,.4318;4.0351,-.3485,-1.1029;2.6774,-.686,1.627;3.4305,-1.9661,.6811;1.7235,-1.8493,-1.0373;.9097,-1.9085,.5181;-.7293,-.0476,-.135;-1.1212,-.2224,1.3647;-1.6043,1.1777,-.4992;-1.4698,-1.1266,-.882;-2.6335,.1412,1.3764;-.9286,-1.245,1.7208;-.537,.4617,2.0004;-2.9317,.5258,-.0886;-1.551,1.4348,-1.5691;-1.3644,2.0715,.0977;-2.9221,-.757,-.9423;-1.0516,-2.0979,-1.16;-3.2672,-.6887,1.7223;-2.8252,.9951,2.0431;-3.8344,1.1396,-.2111;-3.2632,-.5517,-1.9766;-3.5925,-1.5412,-.546; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290255724 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1665,.1666,-.5531;1.5377,1.3512,.291;2.7286,1.0645,-.5189;3.7579,.0768,-.0447;2.9767,-1.0649,.6174;1.6791,-1.2234,-.1827;.8257,.3557,-1.5704;1.5866,1.1777,1.3722;.9972,2.2726,.0564;2.9303,1.684,-1.3961;4.4944,.5154,.6531;4.3265,-.2994,-.9108;2.7374,-.801,1.66;3.553,-2.0009,.6621;1.8748,-1.7768,-1.1149;.9489,-1.8176,.3869;-.8987,-.0855,-.118;-1.1499,-.1987,1.3817;-1.6795,1.1738,-.496;-1.543,-1.1444,-.809;-2.6945,.1104,1.3712;-.9299,-1.1988,1.7818;-.5951,.5431,1.979;-3.0121,.5327,-.0965;-1.6141,1.4308,-1.5643;-1.4136,2.0564,.1059;-2.9817,-.705,-1.0319;-1.3024,-2.1922,-.5995;-3.2892,-.7629,1.6808;-2.9378,.9327,2.0611;-3.9167,1.1544,-.1845;-3.2469,-.4179,-2.0677;-3.6846,-1.4999,-.7326; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290340590 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1998,.1745,-.5618;1.5352,1.3546,.2967;2.7167,1.0547,-.5228;3.7574,.0768,-.044;2.9773,-1.0656,.6179;1.6793,-1.2227,-.1825;.8039,.3554,-1.5607;1.585,1.1804,1.3772;.9951,2.2751,.0595;2.9263,1.684,-1.3917;4.4926,.5184,.6523;4.3253,-.2989,-.9109;2.7376,-.8013,1.6605;3.5534,-2.0017,.6632;1.8734,-1.7781,-1.114;.9448,-1.8119,.3871;-.9154,-.091,-.1163;-1.1478,-.1989,1.3831;-1.6808,1.1738,-.4961;-1.542,-1.1428,-.8066;-2.6942,.1106,1.3714;-.93,-1.1993,1.7828;-.5931,.5433,1.9796;-3.0132,.533,-.0968;-1.6136,1.43,-1.5642;-1.4128,2.0551,.1065;-2.9817,-.7037,-1.035;-1.3067,-2.1901,-.5881;-3.2878,-.7634,1.681;-2.9372,.9331,2.0612;-3.9183,1.1548,-.1828;-3.2527,-.4173,-2.0693;-3.6802,-1.5015,-.733; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290443446 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2327,.1824,-.5709;1.5323,1.3579,.303;2.7053,1.0447,-.5274;3.7568,.0768,-.0432;2.9779,-1.0666,.6186;1.6799,-1.2217,-.1822;.7853,.3553,-1.5483;1.584,1.1829,1.3827;.9928,2.2775,.0624;2.9227,1.6844,-1.3869;4.4904,.5223,.6513;4.3241,-.2984,-.9107;2.7379,-.802,1.6611;3.554,-2.0026,.6642;1.872,-1.7799,-1.1127;.9397,-1.8041,.3869;-.9319,-.0966,-.1144;-1.1453,-.1991,1.3847;-1.6826,1.1739,-.4962;-1.5413,-1.1415,-.804;-2.6938,.1109,1.3715;-.9299,-1.1998,1.7843;-.5905,.5436,1.9797;-3.0146,.5334,-.0972;-1.6129,1.429,-1.5641;-1.4118,2.0534,.1074;-2.9818,-.7023,-1.0387;-1.3118,-2.1878,-.5752;-3.2861,-.7639,1.6813;-2.9365,.9336,2.0611;-3.9203,1.1551,-.1809;-3.2586,-.4167,-2.0714;-3.6754,-1.5032,-.7337; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290549877 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2652,.1905,-.5804;1.5295,1.3612,.3097;2.6944,1.0345,-.5325;3.756,.0768,-.0424;2.9787,-1.0679,.6195;1.681,-1.2204,-.1819;.7702,.3557,-1.5352;1.5835,1.1848,1.3887;.9902,2.2796,.0655;2.9198,1.6852,-1.3819;4.4877,.5274,.6501;4.3233,-.2979,-.9102;2.7384,-.803,1.6619;3.5552,-2.0035,.6652;1.8707,-1.7824,-1.1109;.9336,-1.7935,.3864;-.9481,-.1021,-.1122;-1.1427,-.1995,1.3866;-1.6849,1.1739,-.4962;-1.5412,-1.1405,-.8014;-2.6934,.1111,1.3718;-.9297,-1.2004,1.7863;-.587,.5441,1.9791;-3.0165,.5339,-.0978;-1.6122,1.4277,-1.564;-1.4106,2.0513,.1084;-2.982,-.7006,-1.0429;-1.3179,-2.1856,-.5609;-3.2843,-.7644,1.6818;-2.9358,.9341,2.0611;-3.9229,1.1553,-.1786;-3.2646,-.4161,-2.0742;-3.6704,-1.5048,-.735; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290646723 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2974,.1984,-.5904;1.5268,1.3642,.3167;2.6844,1.0246,-.5381;3.7551,.0768,-.0415;2.9799,-1.0694,.6207;1.6828,-1.2186,-.1817;.7592,.3565,-1.5224;1.5837,1.1858,1.3949;.9874,2.2813,.069;2.9176,1.6864,-1.3769;4.4842,.5337,.6488;4.3229,-.2975,-.9093;2.7391,-.8046,1.6631;3.5569,-2.0047,.6662;1.8694,-1.7859,-1.1084;.9265,-1.7799,.3858;-.9644,-.1077,-.1095;-1.1398,-.1998,1.3887;-1.6878,1.1738,-.4961;-1.5417,-1.1402,-.7986;-2.6928,.1114,1.3721;-.9292,-1.2008,1.7889;-.5826,.5449,1.9779;-3.019,.5345,-.0985;-1.6115,1.4261,-1.5637;-1.4097,2.0489,.1096;-2.9825,-.6987,-1.048;-1.3256,-2.1837,-.5451;-3.2821,-.765,1.6826;-2.9351,.9348,2.061;-3.9263,1.1555,-.1759;-3.2704,-.4153,-2.0779;-3.6656,-1.5062,-.7373; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290716107 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3285,.2057,-.6012;1.5249,1.3668,.3238;2.6762,1.0157,-.5439;3.7543,.0769,-.0404;2.9815,-1.0713,.6222;1.6854,-1.2161,-.1817;.7532,.3577,-1.511;1.5849,1.1852,1.401;.9845,2.2824,.0732;2.9167,1.6879,-1.3721;4.4801,.5414,.6474;4.3232,-.2972,-.9076;2.7404,-.8068,1.6646;3.5593,-2.006,.667;1.8681,-1.7905,-1.105;.9187,-1.7629,.3851;-.9818,-.1138,-.1064;-1.1364,-.2001,1.3914;-1.6916,1.1735,-.4958;-1.5429,-1.1401,-.7952;-2.692,.1117,1.3726;-.9285,-1.2011,1.7924;-.5774,.546,1.9763;-3.0223,.5352,-.0994;-1.6108,1.424,-1.5633;-1.4091,2.0461,.1111;-2.9834,-.6962,-1.0543;-1.3356,-2.1818,-.5269;-3.2793,-.7657,1.6839;-2.9344,.9356,2.0608;-3.9307,1.1556,-.1726;-3.2765,-.4139,-2.0828;-3.6609,-1.5075,-.7411; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290656762 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 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3588,.2122,-.6133;1.5242,1.3684,.3307;2.6714,1.0086,-.5501;3.7538,.0771,-.039;2.9841,-1.0736,.6244;1.6894,-1.2126,-.1821;.7506,.359,-1.5028;1.588,1.1818,1.4067;.9817,2.2824,.0792;2.919,1.6911,-1.3676;4.4753,.5508,.6465;4.3252,-.2972,-.9047;2.7428,-.8105,1.6671;3.5629,-2.0076,.6673;1.8671,-1.7976,-1.1;.9098,-1.7399,.3846;-.9983,-.1179,-.1007;-1.1335,-.2002,1.3945;-1.6967,1.173,-.4951;-1.5472,-1.1431,-.7929;-2.6915,.1121,1.3736;-.9271,-1.2007,1.7975;-.5712,.5478,1.973;-3.0273,.5359,-.1006;-1.6102,1.4211,-1.5626;-1.4098,2.043,.1131;-2.9854,-.6936,-1.0617;-1.3493,-2.1821,-.5079;-3.2763,-.7664,1.6862;-2.9345,.9367,2.0607;-3.9368,1.1554,-.1689;-3.2793,-.4115,-2.0898;-3.6599,-1.5071,-.7488; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290278972 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 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3855,.2166,-.6273;1.5266,1.3676,.3354;2.6739,1.0064,-.5555;3.7553,.0777,-.0367;2.9881,-1.0756,.6272;1.6954,-1.208,-.1832;.761,.3599,-1.5031;1.5942,1.1723,1.4095;.9805,2.2801,.0871;2.9284,1.697,-1.364;4.472,.5595,.6478;4.3308,-.2975,-.8993;2.7471,-.8158,1.6707;3.5681,-2.0091,.6661;1.8674,-1.8071,-1.0932;.9027,-1.7132,.385;-1.0141,-.1219,-.0943;-1.1328,-.1997,1.3987;-1.7036,1.1721,-.4937;-1.5554,-1.148,-.7903;-2.6923,.1125,1.3756;-.926,-1.199,1.8046;-.5664,.5513,1.9688;-3.0346,.536,-.1017;-1.6112,1.4176,-1.5612;-1.4137,2.0403,.1152;-2.9901,-.691,-1.0696;-1.3663,-2.1853,-.4949;-3.2744,-.767,1.6904;-2.9368,.9382,2.0609;-3.945,1.1549,-.1654;-3.2758,-.4053,-2.0988;-3.6685,-1.5034,-.7634; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0289627376 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4037,.2183,-.6404;1.5327,1.3633,.3352;2.6855,1.0098,-.5584;3.761,.0791,-.0329;2.9935,-1.0764,.6295;1.7026,-1.2034,-.1853;.757,.3607,-1.5071;1.6013,1.1584,1.4082;.9828,2.276,.0952;2.945,1.707,-1.3587;4.4729,.5659,.6527;4.3412,-.2973,-.8919;2.7532,-.8217,1.6744;3.5741,-2.0097,.6637;1.8689,-1.8185,-1.0857;.8975,-1.6846,.3854;-1.0277,-.1272,-.0894;-1.1346,-.1986,1.4032;-1.7116,1.17,-.4918;-1.5664,-1.1523,-.7858;-2.6954,.1127,1.378;-.9271,-1.1958,1.8143;-.5642,.5562,1.9642;-3.0436,.5354,-.1023;-1.6141,1.4138,-1.5591;-1.4196,2.0365,.1184;-2.9969,-.688,-1.0779;-1.3886,-2.1888,-.4778;-3.274,-.7681,1.6956;-2.9415,.94,2.0611;-3.9547,1.1545,-.1613;-3.2718,-.394,-2.1084;-3.6814,-1.4998,-.7842; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0288588923 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4209,.2219,-.652;1.5393,1.36,.3328;2.6923,1.0101,-.5603;3.7683,.0809,-.0286;2.9986,-1.0751,.6308;1.7087,-1.2003,-.1864;.8093,.3599,-1.5279;1.6075,1.1413,1.4009;.9903,2.2727,.096;2.9664,1.7142,-1.3543;4.4802,.5609,.6619;4.3541,-.296,-.8841;2.7586,-.8235,1.6762;3.5788,-2.0085,.6606;1.8751,-1.8201,-1.0828;.9073,-1.6816,.3855;-1.0386,-.1314,-.0864;-1.1385,-.1969,1.4069;-1.7192,1.1676,-.4895;-1.5781,-1.156,-.7801;-2.7007,.1127,1.3809;-.9301,-1.1917,1.8219;-.5719,.5624,1.9641;-3.0517,.5342,-.1012;-1.6214,1.4125,-1.5563;-1.429,2.0354,.1201;-3.0045,-.6857,-1.0822;-1.3949,-2.1953,-.4999;-3.2792,-.7677,1.7003;-2.9495,.9407,2.0623;-3.9611,1.1547,-.1613;-3.2567,-.3802,-2.114;-3.7052,-1.4907,-.805; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0287718289 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4314,.2217,-.6616;1.5464,1.3557,.3279;2.7091,1.0143,-.5597;3.778,.0822,-.0238;3.0051,-1.0745,.6316;1.7174,-1.1971,-.1904;.7899,.362,-1.535;1.6089,1.1297,1.3968;.9967,2.2714,.0992;2.9784,1.7176,-1.3498;4.4835,.5672,.6705;4.3688,-.2938,-.8757;2.7642,-.8261,1.6776;3.5852,-2.0082,.6609;1.8813,-1.8289,-1.079;.9027,-1.6579,.3835;-1.0441,-.1342,-.0823;-1.1444,-.1953,1.4101;-1.7268,1.1644,-.4872;-1.5907,-1.1604,-.7777;-2.7074,.1126,1.3833;-.9344,-1.1872,1.8328;-.5753,.5681,1.9606;-3.0606,.5331,-.1003;-1.6275,1.4088,-1.554;-1.4351,2.0303,.124;-3.0127,-.6826,-1.0878;-1.4184,-2.2011,-.4807;-3.2824,-.7693,1.705;-2.9578,.9416,2.063;-3.9708,1.1541,-.1568;-3.2559,-.3654,-2.1199;-3.7181,-1.4881,-.8265; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0286828269 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.446,.2239,-.6715;1.5544,1.3522,.3242;2.7204,1.0143,-.5607;3.7894,.0842,-.0184;3.0126,-1.0734,.6317;1.7259,-1.194,-.1944;.8112,.3654,-1.5408;1.6101,1.1238,1.3922;1.0058,2.2686,.0961;2.9993,1.7316,-1.3395;4.4889,.5713,.68;4.3857,-.2908,-.8671;2.7684,-.827,1.6773;3.5912,-2.0081,.6613;1.8871,-1.8324,-1.0786;.9079,-1.6461,.3789;-1.0554,-.1404,-.0822;-1.151,-.1945,1.4128;-1.734,1.1613,-.4852;-1.603,-1.1615,-.7703;-2.7153,.1118,1.3851;-.9405,-1.1846,1.8392;-.5806,.5709,1.9583;-3.0698,.5325,-.0991;-1.6331,1.4071,-1.5516;-1.438,2.0257,.1265;-3.0213,-.6791,-1.0927;-1.4406,-2.2005,-.4586;-3.2877,-.7715,1.7071;-2.9666,.941,2.0641;-3.9784,1.1558,-.1538;-3.2583,-.3563,-2.1235;-3.7274,-1.4862,-.8395; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0285625018 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4624,.2256,-.6801;1.5621,1.3506,.3189;2.7339,1.0167,-.5598;3.7999,.0858,-.013;3.0196,-1.0723,.6318;1.7355,-1.1924,-.1987;.82,.3643,-1.5545;1.6122,1.1162,1.3858;1.0156,2.2675,.0896;3.0126,1.7267,-1.34;4.4958,.5691,.6916;4.4029,-.2878,-.8578;2.772,-.8271,1.6768;3.5974,-2.0074,.6614;1.8996,-1.8315,-1.0815;.9174,-1.6463,.3739;-1.0615,-.141,-.0779;-1.1602,-.194,1.4149;-1.7411,1.1591,-.4832;-1.6174,-1.1666,-.7664;-2.7247,.1111,1.387;-.9482,-1.1827,1.8435;-.592,.5737,1.9594;-3.0783,.5323,-.0976;-1.6409,1.4055,-1.5496;-1.4455,2.0243,.1273;-3.0315,-.6777,-1.0936;-1.4505,-2.2059,-.4748;-3.2976,-.7723,1.7081;-2.9781,.9395,2.0662;-3.985,1.1578,-.1539;-3.2534,-.3488,-2.1257;-3.7482,-1.4788,-.8503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0284514844 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 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4702,.225,-.6873;1.5707,1.3489,.3134;2.7484,1.0185,-.5597;3.8112,.0876,-.0076;3.0281,-1.0718,.632;1.7467,-1.1902,-.204;.8495,.3672,-1.5633;1.6146,1.1113,1.3807;1.0246,2.2672,.0861;3.0337,1.7365,-1.3334;4.4996,.5752,.7022;4.4215,-.2841,-.8476;2.7774,-.8292,1.677;3.6065,-2.0067,.6625;1.9125,-1.8354,-1.0827;.9194,-1.6333,.367;-1.0696,-.1459,-.0782;-1.1687,-.1941,1.4177;-1.7484,1.1563,-.4815;-1.6293,-1.1674,-.7621;-2.7337,.1105,1.3887;-.957,-1.181,1.8516;-.599,.5761,1.9579;-3.0872,.5326,-.0962;-1.6482,1.4024,-1.5479;-1.4511,2.0203,.1299;-3.0409,-.675,-1.0957;-1.4761,-2.2091,-.4521;-3.3053,-.7742,1.7092;-2.9894,.9382,2.0683;-3.9939,1.1593,-.1505;-3.2578,-.3401,-2.1272;-3.7612,-1.4751,-.8611; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0283467409 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 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4904,.228,-.6954;1.5775,1.3483,.3088;2.7581,1.017,-.5608;3.8218,.0896,-.0015;3.0354,-1.0709,.632;1.7566,-1.1893,-.2089;.8436,.3647,-1.569;1.6154,1.1109,1.3753;1.034,2.2665,.0773;3.0537,1.744,-1.3257;4.5058,.5752,.713;4.4378,-.2806,-.8384;2.7804,-.8298,1.6762;3.6131,-2.006,.6629;1.9266,-1.8321,-1.0878;.9317,-1.6372,.3567;-1.079,-.1488,-.0759;-1.1778,-.1947,1.4194;-1.7548,1.1546,-.4801;-1.6415,-1.1696,-.7565;-2.7434,.1096,1.3897;-.9662,-1.1807,1.8545;-.6092,.5762,1.9587;-3.0954,.5333,-.095;-1.6548,1.4017,-1.5463;-1.4554,2.0183,.1309;-3.0506,-.6732,-1.0959;-1.486,-2.209,-.454;-3.315,-.7756,1.7084;-2.9994,.9364,2.0701;-3.9998,1.1623,-.1504;-3.2604,-.335,-2.127;-3.7738,-1.4717,-.8657; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0282297211 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4969,.2265,-.7015;1.5861,1.3475,.3027;2.7748,1.0219,-.5584;3.8323,.0911,.004;3.0436,-1.071,.6323;1.769,-1.1883,-.2152;.8731,.366,-1.5783;1.618,1.1099,1.3702;1.043,2.2658,.0687;3.061,1.7324,-1.3307;4.5095,.5786,.7247;4.4566,-.2767,-.8276;2.7839,-.8317,1.6758;3.6223,-2.0057,.6646;1.9445,-1.8322,-1.0931;.9366,-1.6333,.3466;-1.0851,-.1499,-.074;-1.1874,-.1956,1.4215;-1.7616,1.1527,-.4786;-1.6543,-1.1727,-.7542;-2.7529,.1094,1.3911;-.977,-1.1813,1.8583;-.6182,.5756,1.9605;-3.1037,.5343,-.0937;-1.6613,1.3993,-1.5449;-1.4607,2.0161,.1321;-3.0609,-.6718,-1.0958;-1.5049,-2.2132,-.4445;-3.3252,-.7763,1.708;-3.0107,.935,2.0722;-4.0076,1.165,-.1487;-3.2679,-.3321,-2.1273;-3.7877,-1.4681,-.8686; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0281122039 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5146,.2285,-.7078;1.5938,1.3475,.2979;2.7831,1.0189,-.5615;3.8427,.0937,.0105;3.0516,-1.0702,.6327;1.7805,-1.1877,-.2207;.8812,.3665,-1.5856;1.6224,1.1078,1.365;1.0509,2.2655,.0634;3.0881,1.7499,-1.3218;4.5134,.5826,.7358;4.4731,-.2728,-.817;2.7869,-.8333,1.6754;3.6308,-2.0044,.666;1.9596,-1.8322,-1.0974;.9446,-1.6308,.3374;-1.0934,-.1535,-.0731;-1.1975,-.1974,1.4234;-1.7681,1.1512,-.4772;-1.6656,-1.1733,-.7499;-2.763,.109,1.3921;-.9877,-1.1825,1.8617;-.628,.574,1.9617;-3.1119,.5354,-.0925;-1.6677,1.3975,-1.5435;-1.4662,2.0144,.1332;-3.0708,-.6702,-1.0947;-1.5193,-2.2141,-.4444;-3.3356,-.7767,1.7079;-3.0206,.9342,2.074;-4.0143,1.1677,-.148;-3.2723,-.3289,-2.1267;-3.8014,-1.4641,-.8707; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0280019473 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5268,.2276,-.7149;1.6017,1.3465,.292;2.7994,1.0239,-.5587;3.8535,.0955,.0161;3.0598,-1.0695,.6331;1.7924,-1.1875,-.2265;.8951,.3646,-1.5931;1.6247,1.1077,1.3593;1.0578,2.2638,.0557;3.0941,1.7395,-1.3257;4.5208,.5831,.7446;4.4865,-.2701,-.8094;2.7892,-.8337,1.6745;3.6386,-2.0038,.6681;1.975,-1.8306,-1.1031;.9572,-1.6343,.3272;-1.1034,-.1564,-.0718;-1.2072,-.1992,1.4254;-1.7752,1.1496,-.4759;-1.6775,-1.1745,-.7463;-2.7728,.1092,1.3932;-.9982,-1.1848,1.8632;-.6365,.5713,1.9638;-3.1204,.5368,-.0914;-1.6736,1.3962,-1.5422;-1.4699,2.0122,.1341;-3.0813,-.6688,-1.0941;-1.5294,-2.2153,-.4413;-3.3463,-.7761,1.7083;-3.0287,.9345,2.0754;-4.0211,1.1712,-.1476;-3.2816,-.3279,-2.126;-3.811,-1.4626,-.8692; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0278728817 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5403,.2292,-.7201;1.6103,1.3466,.2878;2.8082,1.0208,-.5612;3.864,.0979,.022;3.069,-1.0692,.6336;1.8059,-1.1867,-.2325;.9143,.3675,-1.6003;1.6283,1.1071,1.3554;1.0664,2.263,.0482;3.118,1.753,-1.3167;4.5236,.59,.7561;4.5064,-.2654,-.798;2.7938,-.8356,1.6742;3.6495,-2.0026,.67;1.993,-1.8313,-1.1073;.9637,-1.6287,.3176;-1.1074,-.1557,-.0691;-1.2185,-.2014,1.4263;-1.7816,1.1483,-.4743;-1.6907,-1.1784,-.746;-2.7831,.1096,1.3944;-1.0114,-1.1871,1.8653;-.6457,.5676,1.9649;-3.1287,.538,-.0901;-1.6802,1.3943,-1.5406;-1.4763,2.0106,.1357;-3.0925,-.6681,-1.0923;-1.5502,-2.219,-.4321;-3.3584,-.7748,1.7091;-3.039,.935,2.0767;-4.0287,1.1738,-.1464;-3.2908,-.3253,-2.1247;-3.8265,-1.4596,-.8704; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0277638352 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5525,.2273,-.7272;1.6165,1.3451,.2814;2.8232,1.0261,-.5587;3.8737,.1003,.0276;3.0764,-1.0682,.6339;1.8167,-1.1872,-.2377;.9269,.3645,-1.6107;1.6296,1.1048,1.3487;1.0745,2.262,.0398;3.1299,1.7486,-1.3174;4.5279,.59,.7671;4.5221,-.2608,-.7883;2.7968,-.8358,1.6736;3.6578,-2.0009,.6715;2.0114,-1.8294,-1.1126;.9749,-1.6347,.3074;-1.121,-.1634,-.0708;-1.2266,-.2037,1.429;-1.7884,1.1466,-.4736;-1.6997,-1.1755,-.7393;-2.7918,.1104,1.3956;-1.0232,-1.1902,1.8672;-.6537,.5652,1.9675;-3.1362,.5396,-.0888;-1.6874,1.393,-1.5398;-1.4803,2.0085,.1361;-3.1014,-.6661,-1.0913;-1.5569,-2.2179,-.4409;-3.3697,-.7727,1.7094;-3.0469,.9359,2.078;-4.0347,1.1771,-.1458;-3.2977,-.3236,-2.1235;-3.8376,-1.4553,-.8687; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0276340467 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5651,.2291,-.732;1.6234,1.3457,.2765;2.8304,1.0224,-.5603;3.8832,.1031,.0345;3.0844,-1.0676,.6347;1.8298,-1.1869,-.244;.9483,.3627,-1.6207;1.6309,1.1046,1.3433;1.0827,2.2621,.0307;3.1437,1.7468,-1.3175;4.5307,.594,.7799;4.5402,-.2551,-.7756;2.7994,-.8369,1.6735;3.668,-1.999,.6746;2.0348,-1.8245,-1.1199;.9865,-1.6403,.2915;-1.1216,-.159,-.0657;-1.2372,-.2061,1.4296;-1.7942,1.1456,-.4716;-1.7129,-1.1815,-.7428;-2.8012,.1112,1.397;-1.0368,-1.1932,1.8689;-.6639,.5599,1.9715;-3.1436,.5408,-.0872;-1.6944,1.3909,-1.5382;-1.4863,2.0075,.1375;-3.1125,-.6655,-1.0892;-1.5737,-2.2238,-.4335;-3.3822,-.7699,1.7112;-3.055,.9375,2.0791;-4.0413,1.1802,-.1445;-3.3102,-.322,-2.121;-3.8498,-1.4528,-.8656; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0275377045 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5763,.2266,-.7385;1.6295,1.3443,.2706;2.8447,1.0271,-.5589;3.8919,.1054,.0404;3.0917,-1.0672,.6356;1.8422,-1.1877,-.251;.9578,.3635,-1.6267;1.6318,1.1063,1.3386;1.0884,2.2603,.0226;3.1602,1.755,-1.3114;4.5319,.6003,.7893;4.5545,-.2517,-.7654;2.7996,-.8383,1.6729;3.6758,-1.9981,.6779;2.0524,-1.8244,-1.1266;.9912,-1.6392,.2793;-1.1339,-.1666,-.0684;-1.2459,-.2092,1.4313;-1.8,1.1444,-.4709;-1.7214,-1.1787,-.7356;-2.8095,.1123,1.3979;-1.0474,-1.1971,1.8685;-.6705,.5552,1.9734;-3.151,.5426,-.0861;-1.6985,1.3905,-1.5372;-1.4901,2.0058,.1386;-3.1214,-.6638,-1.0876;-1.5875,-2.2209,-.4284;-3.392,-.7674,1.713;-3.06,.9398,2.0797;-4.047,1.1835,-.1436;-3.3189,-.3214,-2.1197;-3.8594,-1.4512,-.864; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0274208366 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5923,.2284,-.7456;1.6369,1.3433,.2659;2.8549,1.0265,-.5591;3.9025,.1086,.0474;3.1002,-1.0663,.636;1.8548,-1.1873,-.2566;.9722,.363,-1.6338;1.6343,1.1035,1.3336;1.0939,2.2576,.0164;3.1724,1.7553,-1.3086;4.5379,.6032,.7993;4.5684,-.2474,-.7558;2.8014,-.8393,1.6716;3.6846,-1.9969,.6803;2.0643,-1.8288,-1.1295;1.0025,-1.6346,.273;-1.1395,-.1661,-.0654;-1.2562,-.2121,1.432;-1.8065,1.1427,-.4695;-1.7354,-1.1824,-.7357;-2.819,.1133,1.3994;-1.0583,-1.2004,1.8697;-.6768,.5511,1.9727;-3.1592,.544,-.0847;-1.704,1.3889,-1.5358;-1.4936,2.0032,.1398;-3.1331,-.6631,-1.0858;-1.6006,-2.2228,-.4247;-3.4027,-.7653,1.715;-3.0665,.9416,2.0812;-4.0538,1.1871,-.1426;-3.3262,-.3199,-2.1189;-3.8722,-1.4493,-.8636; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0272955469 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6048,.2263,-.7517;1.6442,1.3413,.26;2.8686,1.03,-.5577;3.9126,.1111,.0528;3.1094,-1.065,.6367;1.8684,-1.1874,-.2618;.9886,.3612,-1.642;1.6362,1.0997,1.3274;1.1001,2.2549,.0095;3.1901,1.7617,-1.3043;4.5439,.6051,.8091;4.583,-.2432,-.7479;2.8062,-.8391,1.671;3.6945,-1.9949,.6822;2.0818,-1.8264,-1.134;1.0138,-1.6361,.2635;-1.1496,-.1709,-.066;-1.266,-.2144,1.4336;-1.8135,1.1411,-.4685;-1.7471,-1.1827,-.7324;-2.8285,.1145,1.4009;-1.0698,-1.2029,1.8711;-.686,.5476,1.9747;-3.1675,.546,-.083;-1.7115,1.3867,-1.535;-1.4983,2.0015,.1397;-3.1441,-.6611,-1.0843;-1.6141,-2.226,-.4266;-3.4141,-.7631,1.7159;-3.0745,.9428,2.0831;-4.0603,1.1911,-.1417;-3.3356,-.3178,-2.117;-3.8857,-1.4451,-.8621; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0271721131 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;21;24;27;7;8;9;10;11;12;13;14;15;16;22;23;25;26;28;29;30;31;32;33/rA:33nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.621,.2277,-.7583;1.6518,1.3405,.2556;2.879,1.0292,-.5583;3.9237,.1142,.0589;3.1191,-1.0642,.6377;1.8818,-1.1869,-.2667;1.0038,.361,-1.6483;1.6395,1.0981,1.3225;1.1073,2.2532,.0033;3.1995,1.7581,-1.3054;4.5493,.6105,.8185;4.5991,-.2388,-.7384;2.8109,-.8404,1.6713;3.7053,-1.9934,.6847;2.0996,-1.8288,-1.1368;1.0221,-1.6322,.2549;-1.1579,-.173,-.0648;-1.2762,-.2174,1.4343;-1.8205,1.1395,-.4672;-1.7605,-1.1846,-.7308;-2.838,.115,1.4021;-1.0819,-1.2059,1.8726;-.6937,.5437,1.9746;-3.1761,.5476,-.0815;-1.7181,1.3854,-1.5336;-1.503,1.9989,.1413;-3.1558,-.6594,-1.0828;-1.6282,-2.2273,-.4253;-3.4248,-.7617,1.7171;-3.0819,.9437,2.0846;-4.0675,1.1947,-.1397;-3.3454,-.3146,-2.1156;-3.8988,-1.4424,-.8621; 1 open 1 0 1 -506.617055566634 -506.664620604011 -0.047565037377 -506.719378908292 -0.054758304281 -506.726834398946 -0.007455490654 -506.728189775008 -0.001355376062 -506.728923988497 -0.000734213490 -506.729105719610 -0.000181731113 -506.729166911630 -0.000061192020 -506.729194496370 -0.000027584740 -506.729207169355 -0.000012672985 -506.729210075180 -0.000002905825 -506.729243617027 -0.000033541847 -506.729244197872 -0.000000580845 -506.729244252208 -0.000000054336 -506.729244281090 -0.000000028882 -506.729244309604 -0.000000028514 -506.729244322487 -0.000000012883 -506.729244326121 -0.000000003634 -506.729244326745 -0.000000000624 -506.729244326927 -0.000000000182 -506.729244326973 -0.000000000047 -506.729244326986 -0.000000000013 -506.729244326996 -0.000000000009 -506.729244327 23 0.6837 5.003941905756e+02 -2.838226244868e+03 9.970295448261e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.6837 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209435379. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.39D-01 2.13D-01. AX will form 96 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.62D-02 2.85D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.87D-04 6.81D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.43D-05 8.47D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.63D-07 3.61D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.79D-09 3.08D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.70D-11 3.29D-07. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.12D-13 2.91D-08. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 7.39D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 719 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 195.488 21.555 150.131 2.849 2.634 139.244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.04947 -0.00163 -0.11179 0.01881 -0.00676 -0.01858 -0.01253 -0.00197 -0.00039 0.00624 -0.01195 -0.00190 0.00014 0.00034 0.00090 0.00283 -0.30250 0.07831 0.01055 0.20504 -0.03141 -0.00041 0.00080 -0.02009 -0.00092 -0.00031 -0.04897 -0.00787 0.00031 -0.00067 -0.00025 0.01581 0.00615 -27.80803 -0.91531 -62.83855 10.57541 -3.79929 -10.44230 -27.99396 -4.39669 -0.87261 13.94254 -26.70711 -4.25353 0.31278 0.75311 2.01966 6.32176 -170.03133 44.01523 5.92832 115.25289 -17.65510 -0.90869 1.78174 -11.29124 -2.06602 -0.70254 -27.52725 -17.58601 0.69917 -1.49728 -0.55903 35.33252 13.75346 -9.92260 -0.32661 -22.42236 3.77357 -1.35568 -3.72607 -9.98894 -1.56885 -0.31137 4.97504 -9.52976 -1.51776 0.11161 0.26873 0.72067 2.25576 -60.67141 15.70573 2.11537 41.12510 -6.29978 -0.32424 0.63577 -4.02899 -0.73721 -0.25068 -9.82241 -6.27512 0.24948 -0.53427 -0.19948 12.60752 4.90758 -9.27576 -0.30532 -20.96068 3.52758 -1.26731 -3.48318 -9.33778 -1.46658 -0.29107 4.65073 -8.90853 -1.41882 0.10433 0.25121 0.67369 2.10871 -56.71635 14.68190 1.97748 38.44423 -5.88911 -0.30311 0.59433 -3.76635 -0.68915 -0.23434 -9.18210 -5.86606 0.23322 -0.49944 -0.18647 11.78566 4.58766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.175650 0.010360 0.001491 -0.001343 0.004735 -0.001460 -0.001474 0.001926 -0.003035 0.022562 -0.002364 -0.002817 0.002295 0.001854 0.004855 0.002568 -0.482161 -0.025929 -0.001743 -0.219812 -0.024638 -0.004048 0.000885 -0.022169 -0.004565 -0.001374 -0.004939 -0.035409 -0.001736 -0.001143 -0.001085 0.005557 0.008411 -0.102059 -0.018421 -0.088821 0.001029 -0.009419 -0.008757 -0.000815 0.003228 -0.000900 -0.003124 0.001309 -0.001649 -0.000621 -0.003141 -0.004670 -0.005715 0.251303 -0.023333 0.003942 -0.403767 0.012797 0.000139 0.004060 0.016906 0.007869 -0.001417 -0.004599 0.040790 -0.002574 0.000456 0.001827 -0.002403 -0.003718 -0.073591 0.008061 0.087330 0.000314 0.004684 0.010217 0.002290 -0.005155 0.003935 -0.019437 0.001055 0.004467 -0.001674 0.001287 -0.000185 0.003147 0.230857 0.049262 -0.002200 0.623579 0.011841 0.003909 -0.004944 0.005263 -0.003305 0.002791 0.009538 -0.005381 0.004310 0.000688 -0.000742 -0.003154 -0.004693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.060855 -0.025359 -0.310573 0.003897 -0.006618 0.007127 0.000431 -0.000459 0.004763 -0.017831 0.002950 0.006391 0.000080 0.001003 -0.001862 0.000588 -0.036834 -0.003309 -0.000473 0.035558 0.003929 -0.000976 0.004101 -0.004704 0.001736 0.003620 -0.004572 -0.028477 -0.002642 -0.000200 -0.002311 -0.006484 0.000097 -0.080256 -0.015726 -0.220343 -0.004311 0.006822 0.002339 0.002262 0.003843 0.000791 -0.000089 -0.004569 0.000916 0.000874 0.000227 0.001058 0.003656 0.150820 -0.009660 -0.004142 -0.441248 0.004538 0.004710 0.002688 0.002964 -0.002676 0.001400 -0.017688 -0.014557 -0.001874 0.000820 -0.000529 0.006033 -0.000944 -0.023891 -0.027186 -0.250539 0.002890 0.009451 0.003159 -0.008631 0.000940 -0.001474 0.022251 0.001641 -0.001342 0.003101 0.001599 -0.001822 0.001547 0.021842 0.014833 0.008900 -0.127341 0.004873 0.001001 0.001835 0.018296 0.002573 0.001281 0.001974 -0.021038 0.002517 -0.000217 0.001557 -0.003867 0.000615 -0.1094 0.9426 0.3156 0.3278 -0.2655 0.9067 0.9384 0.2027 -0.2799 -0.1171 -0.0956 0.2127 -15.717 -12.83 28.547 -5.608 -4.578 10.186 -5.243 -4.28 9.522 1 C 13 0.4424 0.7608 0.4749 -0.6026 -0.1401 0.7857 0.6642 -0.6337 0.3965 -0.0501 0.025 0.0252 -6.728 3.351 3.377 -2.401 1.196 1.205 -2.244 1.118 1.127 2 C 13 0.578 0.6657 0.4719 0.0268 -0.5934 0.8044 0.8156 -0.4524 -0.3609 -0.5361 0.2648 0.2712 -71.935 35.536 36.399 -25.668 12.68 12.988 -23.995 11.854 12.141 3 C 13 0.6793 -0.4889 0.5472 -0.0738 0.6964 0.7138 0.7301 0.5253 -0.4371 -0.0076 0.0036 0.004 -1.023 0.48 0.542 -0.365 0.171 0.194 -0.341 0.16 0.181 4 C 13 0.3749 0.8084 -0.4537 0.7063 -0.5661 -0.425 0.6005 0.1611 0.7833 -0.0178 0.0059 0.0119 -2.388 0.796 1.591 -0.852 0.284 0.568 -0.796 0.266 0.531 5 C 13 -0.508 0.8589 -0.0651 0.8096 0.4502 -0.3767 0.2942 0.2441 0.924 -0.0132 0.0014 0.0118 -1.773 0.19 1.583 -0.633 0.068 0.565 -0.591 0.063 0.528 6 C 13 -0.25 0.7296 0.6365 0.9593 0.276 0.0604 0.1316 -0.6257 0.7689 -0.0085 -0.0012 0.0097 -4.531 -0.644 5.175 -1.617 -0.23 1.847 -1.511 -0.215 1.726 7 H 1 -0.3998 -0.1022 0.9109 0.0967 0.9835 0.1528 0.9115 -0.1492 0.3833 -0.0069 0.0033 0.0036 -3.706 1.776 1.93 -1.323 0.634 0.689 -1.236 0.593 0.644 8 H 1 0.7673 -0.6261 -0.1391 0.6237 0.6779 0.3891 -0.1494 -0.3853 0.9106 -0.0071 0.0026 0.0044 -3.77 1.406 2.363 -1.345 0.502 0.843 -1.257 0.469 0.788 9 H 1 -0.1809 -0.6065 0.7742 0.5412 0.5959 0.5933 0.8212 -0.5264 -0.2205 -0.0368 0.0028 0.034 -19.66 1.511 18.149 -7.015 0.539 6.476 -6.558 0.504 6.054 10 H 1 0.7669 -0.3788 0.5181 0.1995 0.908 0.3685 -0.61 -0.1792 0.7719 -0.0069 0.0026 0.0043 -3.686 1.4 2.286 -1.315 0.499 0.816 -1.23 0.467 0.763 11 H 1 0.7311 -0.6719 -0.1181 0.6348 0.6065 0.4787 -0.2501 -0.425 0.87 -0.0088 0.004 0.0049 -4.716 2.124 2.593 -1.683 0.758 0.925 -1.573 0.708 0.865 12 H 1 -0.0931 -0.6354 0.7666 -0.5997 0.6504 0.4663 0.7948 0.4163 0.4416 -0.0044 0.0015 0.0028 -2.321 0.815 1.506 -0.828 0.291 0.537 -0.774 0.272 0.502 13 H 1 -0.156 0.9442 -0.29 -0.6315 0.1305 0.7643 0.7595 0.3023 0.5759 -0.0038 0.0014 0.0024 -2.026 0.732 1.294 -0.723 0.261 0.462 -0.676 0.244 0.432 14 H 1 0.1396 0.9451 0.2955 -0.2933 -0.2455 0.9239 0.9458 -0.2156 0.243 -0.0055 -0.0 0.0056 -2.942 -0.019 2.962 -1.05 -0.007 1.057 -0.981 -0.006 0.988 15 H 1 0.0045 0.9856 -0.169 0.746 -0.1158 -0.6558 0.666 0.1231 0.7358 -0.006 -7.0E-4 0.0067 -3.189 -0.394 3.583 -1.138 -0.141 1.279 -1.064 -0.131 1.195 16 H 1 0.9785 0.0527 -0.1994 -0.1616 0.7969 -0.5821 0.1282 0.6018 0.7883 -0.5149 0.2428 0.2721 -69.093 32.584 36.509 -24.654 11.627 13.027 -23.047 10.869 12.178 17 C 13 0.81 0.5863 -0.0112 -0.5726 0.7867 -0.2308 -0.1264 0.1934 0.9729 -0.0282 -0.0253 0.0535 -3.783 -3.392 7.175 -1.35 -1.21 2.56 -1.262 -1.131 2.393 18 C 13 0.3742 -0.4951 0.7841 0.9001 0.3974 -0.1787 -0.2232 0.7726 0.5943 -0.0098 -0.0011 0.0109 -1.314 -0.152 1.466 -0.469 -0.054 0.523 -0.438 -0.051 0.489 19 C 13 0.5269 0.7891 0.3158 0.7554 -0.6051 0.2515 -0.3895 -0.106 0.9149 -0.431 -0.3952 0.8262 -57.833 -53.035 110.869 -20.636 -18.924 39.561 -19.291 -17.691 36.982 20 C 13 0.9902 -0.0877 -0.1089 0.0202 -0.6807 0.7323 0.1384 0.7273 0.6722 -0.0255 0.0074 0.018 -3.42 0.998 2.422 -1.22 0.356 0.864 -1.141 0.333 0.808 21 C 13 0.8865 0.1939 -0.42 -0.2114 0.9774 0.0049 0.4115 0.0844 0.9075 -0.0065 4.0E-4 0.0061 -3.465 0.19 3.275 -1.236 0.068 1.169 -1.156 0.063 1.092 22 H 1 -0.3486 -0.0288 0.9368 0.7417 -0.6196 0.2569 0.5731 0.7844 0.2373 -0.006 -0.0016 0.0076 -3.202 -0.859 4.061 -1.143 -0.306 1.449 -1.068 -0.286 1.355 23 H 1 0.9499 0.2122 -0.2294 0.31 -0.5471 0.7775 -0.0395 0.8097 0.5855 -0.0239 -0.0064 0.0304 -3.212 -0.863 4.075 -1.146 -0.308 1.454 -1.071 -0.288 1.359 24 C 13 0.7502 -0.1935 0.6322 -0.655 -0.0869 0.7506 0.0903 0.9772 0.192 -0.0073 -0.0013 0.0085 -3.878 -0.676 4.554 -1.384 -0.241 1.625 -1.293 -0.226 1.519 25 H 1 -0.7069 0.7072 0.0108 -0.5308 -0.5406 0.6527 0.4674 0.4557 0.7576 -0.005 6.0E-4 0.0044 -2.676 0.315 2.361 -0.955 0.113 0.842 -0.893 0.105 0.787 26 H 1 0.8238 0.2132 0.5253 -0.0915 0.9645 -0.2479 -0.5595 0.1561 0.814 -0.0174 -0.0047 0.0221 -2.335 -0.627 2.962 -0.833 -0.224 1.057 -0.779 -0.209 0.988 27 C 13 0.8476 0.3445 0.4036 -0.4671 0.1237 0.8755 -0.2517 0.9306 -0.2658 -0.0539 -6.0E-4 0.0545 -28.766 -0.313 29.079 -10.265 -0.112 10.376 -9.595 -0.104 9.7 28 H 1 0.6059 0.7901 -0.0927 0.7232 -0.4986 0.4778 -0.3313 0.3566 0.8735 -0.0049 -0.0012 0.006 -2.612 -0.615 3.227 -0.932 -0.22 1.152 -0.871 -0.205 1.077 29 H 1 0.9348 0.0578 -0.3504 0.0856 0.9209 0.3802 0.3447 -0.3854 0.856 -0.0015 3.0E-4 0.0011 -0.78 0.185 0.595 -0.278 0.066 0.212 -0.26 0.062 0.198 30 H 1 0.817 0.5282 -0.2314 0.3737 -0.1791 0.9101 -0.4393 0.83 0.3437 -0.0024 -0.0013 0.0037 -1.296 -0.675 1.971 -0.463 -0.241 0.703 -0.432 -0.225 0.658 31 H 1 -0.0508 0.6272 0.7772 0.6128 0.634 -0.4716 0.7886 -0.4523 0.4166 -0.0067 -0.0058 0.0125 -3.559 -3.091 6.65 -1.27 -1.103 2.373 -1.187 -1.031 2.218 32 H 1 1.98553426e-01 9.65625894e-02 1.71650506e-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 27 28 29 30 31 32 33 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000002122 -0.000000013 -0.000000661 -0.000000220 -0.000000761 -0.000000423 0.000001589 -0.000000962 0.000000494 -0.000000103 -0.000000110 -0.000000019 -0.000000069 -0.000000834 -0.000000071 -0.000000657 -0.000001107 0.000000792 -0.000000542 -0.000000833 0.000000339 0.000000303 -0.000000296 0.000000135 0.000000698 -0.000000254 -0.000000371 0.000000595 -0.000001066 0.000000041 0.000000560 -0.000001143 0.000000506 -0.000000190 -0.000001441 0.000000366 -0.000000576 -0.000000382 0.000000513 -0.000000622 -0.000000954 0.000000891 -0.000000543 -0.000000787 0.000000433 -0.000000743 -0.000000302 0.000000486 0.000002093 0.000000677 0.000000342 -0.000000773 0.000000534 -0.000000758 0.000001568 0.000001374 -0.000000770 -0.000000008 0.000000246 0.000000694 0.000000295 0.000001259 -0.000000610 -0.000000443 0.000000495 0.000000011 0.000000066 0.000000657 0.000000094 -0.000000301 0.000000431 0.000000413 0.000000384 0.000000168 -0.000000330 0.000000553 0.000000335 -0.000000529 -0.000000443 0.000000531 -0.000000448 -0.000000307 -0.000000151 -0.000000039 -0.000000676 0.000001155 0.000000137 0.000000146 0.000001089 -0.000000649 0.000000694 0.000000777 -0.000000629 0.000000006 0.000000535 -0.000000273 -0.000000212 0.000001132 -0.000000107 0.000002122 0.000000700 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -506.622996939621 -506.669689566399 -0.046692626778 -506.722907849703 -0.053218283304 -506.729627716892 -0.006719867189 -506.730717724316 -0.001090007423 -506.731115903209 -0.000398178894 -506.731202035056 -0.000086131846 -506.731224009402 -0.000021974347 -506.731231504577 -0.000007495174 -506.731234037801 -0.000002533225 -506.731231563472 0.000002474330 -506.731232188891 -0.000000625420 -506.731232254577 -0.000000065686 -506.731232281242 -0.000000026665 -506.731232308996 -0.000000027753 -506.731232317606 -0.000000008611 -506.731232319810 -0.000000002204 -506.731232320043 -0.000000000232 -506.731232320089 -0.000000000046 -506.731232320106 -0.000000000017 -506.731232320112 -0.000000000006 -506.731232320 21 0.8209 5.003688007887e+02 -2.837762141382e+03 9.968250652207e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8209 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.629656836891 -506.676164806877 -0.046507969986 -506.729159398733 -0.052994591857 -506.735739119099 -0.006579720365 -506.736707335934 -0.000968216835 -506.736959895120 -0.000252559186 -506.737002585025 -0.000042689905 -506.737011445186 -0.000008860161 -506.737013792090 -0.000002346904 -506.736989574850 0.000024217241 -506.736990160691 -0.000000585841 -506.736990188904 -0.000000028213 -506.736990231545 -0.000000042641 -506.736990241336 -0.000000009791 -506.736990244853 -0.000000003517 -506.736990245866 -0.000000001013 -506.736990245975 -0.000000000109 -506.736990245991 -0.000000000017 -506.736990245996 -0.000000000005 -506.736990246 19 0.9079 5.003417903606e+02 -2.837354418450e+03 9.966456470685e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.636787178048 -506.683618056869 -0.046830878821 -506.737451742788 -0.053833685919 -506.744288251807 -0.006836509019 -506.745246458243 -0.000958206435 -506.745477773430 -0.000231315187 -506.745512004608 -0.000034231178 -506.745519215878 -0.000007211269 -506.745490132077 0.000029083800 -506.745490896069 -0.000000763991 -506.745490979738 -0.000000083669 -506.745491039126 -0.000000059388 -506.745491062913 -0.000000023787 -506.745491066304 -0.000000003391 -506.745491066662 -0.000000000357 -506.745491066705 -0.000000000043 -506.745491066720 -0.000000000015 -506.745491066728 -0.000000000008 -506.745491067 18 0.9533 5.003147404216e+02 -2.837058451088e+03 9.965168625138e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9533 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.644359719171 -506.691742938654 -0.047383219483 -506.746921710891 -0.055178772237 -506.754126007871 -0.007204296980 -506.755121023531 -0.000995015660 -506.755347417399 -0.000226393869 -506.755378075452 -0.000030658053 -506.755384540609 -0.000006465157 -506.755360636764 0.000023903845 -506.755361328430 -0.000000691666 -506.755361386824 -0.000000058394 -506.755361421258 -0.000000034434 -506.755361433369 -0.000000012111 -506.755361435618 -0.000000002249 -506.755361435917 -0.000000000299 -506.755361435949 -0.000000000032 -506.755361435957 -0.000000000008 -506.755361436 17 0.9763 5.002872054307e+02 -2.836894925972e+03 9.964502771443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9763 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.652544815078 -506.700426485848 -0.047881670770 -506.756751152154 -0.056324666305 -506.764260616634 -0.007509464480 -506.765268631819 -0.001008015185 -506.765469527923 -0.000200896103 -506.765494481307 -0.000024953384 -506.765499566290 -0.000005084984 -506.765481476370 0.000018089920 -506.765482093155 -0.000000616785 -506.765482130829 -0.000000037674 -506.765482153581 -0.000000022752 -506.765482160298 -0.000000006717 -506.765482161652 -0.000000001355 -506.765482161854 -0.000000000202 -506.765482161869 -0.000000000015 -506.765482161881 -0.000000000012 -506.765482162 17 0.9886 5.002614756572e+02 -2.836892957117e+03 9.964605811023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9886 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.661507965785 -506.709618622087 -0.048110656302 -506.766471624563 -0.056853002476 -506.773966937664 -0.007495313102 -506.774928637740 -0.000961700075 -506.775091791052 -0.000163153313 -506.775110755527 -0.000018964475 -506.775114406974 -0.000003651447 -506.775096915483 0.000017491491 -506.775097473706 -0.000000558223 -506.775097495941 -0.000000022234 -506.775097510740 -0.000000014799 -506.775097513905 -0.000000003165 -506.775097514558 -0.000000000653 -506.775097514652 -0.000000000094 -506.775097514658 -0.000000000006 -506.775097515 16 0.9958 5.002402361725e+02 -2.837080756975e+03 9.965614114164e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.671383897560 -506.719280107270 -0.047896209710 -506.775567735677 -0.056287628407 -506.782741422855 -0.007173687179 -506.783595209527 -0.000853786672 -506.783722656933 -0.000127447406 -506.783736774086 -0.000014117153 -506.783739383846 -0.000002609760 -506.783716788496 0.000022595349 -506.783717325030 -0.000000536534 -506.783717339887 -0.000000014856 -506.783717348381 -0.000000008494 -506.783717349855 -0.000000001474 -506.783717350157 -0.000000000302 -506.783717350212 -0.000000000055 -506.783717350215 -0.000000000004 -506.783717350 16 1.0001 5.002262453727e+02 -2.837491174303e+03 9.967682982986e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.682250551131 -506.729327407377 -0.047076856246 -506.783552822688 -0.054225415311 -506.790255244179 -0.006702421490 -506.790957455322 -0.000702211144 -506.791056846905 -0.000099391583 -506.791067471448 -0.000010624543 -506.791034999214 0.000032472235 -506.791035613681 -0.000000614467 -506.791035665536 -0.000000051855 -506.791035700776 -0.000000035240 -506.791035704238 -0.000000003462 -506.791035705312 -0.000000001074 -506.791035705395 -0.000000000082 -506.791035705400 -0.000000000006 -506.791035705 15 1.0029 5.002224283833e+02 -2.838169994122e+03 9.971029984374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0029 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.693908912647 -506.739464022591 -0.045555109944 -506.790182520380 -0.050718497789 -506.796333969065 -0.006151448685 -506.796870696297 -0.000536727231 -506.796949174369 -0.000078478073 -506.796957371904 -0.000008197535 -506.796912897575 0.000044474329 -506.796913501961 -0.000000604386 -506.796913537494 -0.000000035533 -506.796913564900 -0.000000027406 -506.796913567089 -0.000000002189 -506.796913567668 -0.000000000579 -506.796913567739 -0.000000000070 -506.796913567735 0.000000000004 -506.796913568 15 1.0046 5.002312307177e+02 -2.839161813094e+03 9.975869175056e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.705396346042 -506.748904613446 -0.043508267404 -506.795357084501 -0.046452471056 -506.800973260383 -0.005616175882 -506.801365117104 -0.000391856720 -506.801427453388 -0.000062336284 -506.801434003809 -0.000006550421 -506.801388900665 0.000045103144 -506.801389483924 -0.000000583259 -506.801389511193 -0.000000027269 -506.801389534689 -0.000000023495 -506.801389536243 -0.000000001554 -506.801389536646 -0.000000000403 -506.801389536694 -0.000000000048 -506.801389536706 -0.000000000012 -506.801389537 15 1.0056 5.002534891445e+02 -2.840490711511e+03 9.982322503135e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.714956763106 -506.756492309871 -0.041535546765 -506.799164895556 -0.042672585685 -506.804369914299 -0.005205018743 -506.804661514203 -0.000291599903 -506.804712220565 -0.000050706362 -506.804717720544 -0.000005499979 -506.804677672643 0.000040047901 -506.804678254573 -0.000000581930 -506.804678276564 -0.000000021991 -506.804678297563 -0.000000020999 -506.804678298759 -0.000000001196 -506.804678299047 -0.000000000287 -506.804678299092 -0.000000000045 -506.804678299097 -0.000000000005 -506.804678299 15 1.0061 5.002860312646e+02 -2.842094045865e+03 9.990101388300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0061 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.721487839633 -506.761662011117 -0.040174171483 -506.801865455520 -0.040203444403 -506.806818661787 -0.004953206267 -506.807054945621 -0.000236283835 -506.807098872491 -0.000043926869 -506.807103797900 -0.000004925409 -506.807072026847 0.000031771053 -506.807072617255 -0.000000590408 -506.807072636298 -0.000000019043 -506.807072655183 -0.000000018885 -506.807072656161 -0.000000000978 -506.807072656415 -0.000000000254 -506.807072656442 -0.000000000027 -506.807072656447 -0.000000000005 -506.807072656 15 1.0064 5.003212984789e+02 -2.843791249034e+03 9.998350683516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.725307229776 -506.764797623119 -0.039490393343 -506.803792211850 -0.038994588730 -506.808619478575 -0.004827266725 -506.808831200803 -0.000211722228 -506.808872019700 -0.000040818897 -506.808876671622 -0.000004651922 -506.808856892563 0.000019779059 -506.808857487263 -0.000000594700 -506.808857505088 -0.000000017825 -506.808857522876 -0.000000017788 -506.808857523766 -0.000000000890 -506.808857523990 -0.000000000224 -506.808857524028 -0.000000000038 -506.808857524033 -0.000000000005 -506.808857524 15 1.0066 5.003504400096e+02 -2.845362520404e+03 1.000602823107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.727126366378 -506.766483154416 -0.039356788038 -506.805240387251 -0.038757232835 -506.810023332312 -0.004782945061 -506.810228521136 -0.000205188824 -506.810268394037 -0.000039872901 -506.810272943244 -0.000004549207 -506.810265892243 0.000007051001 -506.810266507985 -0.000000615742 -506.810266526052 -0.000000018068 -506.810266544015 -0.000000017963 -506.810266544921 -0.000000000906 -506.810266545144 -0.000000000222 -506.810266545171 -0.000000000028 -506.810266545178 -0.000000000007 -506.810266545 15 1.0067 5.003713806685e+02 -2.846713718423e+03 1.001267465547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.727807095088 -506.767338871152 -0.039531776064 -506.806384914419 -0.039046043268 -506.811173918563 -0.004789004144 -506.811382940056 -0.000209021493 -506.811422903375 -0.000039963319 -506.811427389637 -0.000004486262 -506.811429086924 -0.000001697287 -506.811429716412 -0.000000629488 -506.811429735690 -0.000000019278 -506.811429754509 -0.000000018819 -506.811429755525 -0.000000001016 -506.811429755760 -0.000000000235 -506.811429755799 -0.000000000039 -506.811429755803 -0.000000000005 -506.811429756 15 1.0068 5.003855178125e+02 -2.847863737199e+03 1.001836961828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.727398950974 -506.767407574814 -0.040008623840 -506.807240928368 -0.039833353554 -506.812132410064 -0.004891481696 -506.812357437602 -0.000225027538 -506.812398411355 -0.000040973753 -506.812402913950 -0.000004502594 -506.812403373355 -0.000000459406 -506.812404010540 -0.000000637185 -506.812404030578 -0.000000020038 -506.812404050267 -0.000000019689 -506.812404051385 -0.000000001117 -506.812404051646 -0.000000000261 -506.812404051676 -0.000000000030 -506.812404051686 -0.000000000009 -506.812404052 15 1.0070 5.003980981310e+02 -2.848917015174e+03 1.002359006312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.728704507982 -506.768571953930 -0.039867445947 -506.808118239891 -0.039546285961 -506.812944419724 -0.004826179833 -506.813161844078 -0.000217424353 -506.813202316281 -0.000040472203 -506.813206760159 -0.000004443878 -506.813194811030 0.000011949130 -506.813195457158 -0.000000646128 -506.813195476219 -0.000000019061 -506.813195496837 -0.000000020618 -506.813195497820 -0.000000000984 -506.813195498078 -0.000000000258 -506.813195498106 -0.000000000028 -506.813195498103 0.000000000003 -506.813195498 15 1.0071 5.004024337428e+02 -2.849714291373e+03 1.002759082175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.718981265880 -506.762025167940 -0.043043902060 -506.808106404435 -0.046081236495 -506.813123927417 -0.005017522983 -506.813482309269 -0.000358381852 -506.813531062551 -0.000048753281 -506.813536130239 -0.000005067688 -506.813522816061 0.000013314178 -506.813523497781 -0.000000681721 -506.813523521022 -0.000000023240 -506.813523544150 -0.000000023129 -506.813523545777 -0.000000001627 -506.813523546144 -0.000000000367 -506.813523546211 -0.000000000068 -506.813523546202 0.000000000010 -506.813523546 15 1.0072 5.004309626413e+02 -2.850831688211e+03 1.003299131508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.729664544767 -506.769501280119 -0.039836735351 -506.808636412501 -0.039135132382 -506.813663169006 -0.005026756506 -506.813874719851 -0.000211550845 -506.813915127660 -0.000040407808 -506.813919585603 -0.000004457943 -506.813905485425 0.000014100178 -506.813906146304 -0.000000660879 -506.813906166286 -0.000000019982 -506.813906189826 -0.000000023540 -506.813906190809 -0.000000000984 -506.813906191059 -0.000000000250 -506.813906191102 -0.000000000043 -506.813906191108 -0.000000000007 -506.813906191 15 1.0075 5.004027270777e+02 -2.850960353101e+03 1.003387671465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.723061675770 -506.765242012318 -0.042180336547 -506.809345760674 -0.044103748356 -506.814321945795 -0.004976185122 -506.814631929059 -0.000309983263 -506.814678309841 -0.000046380783 -506.814683085514 -0.000004775673 -506.814682318000 0.000000767514 -506.814682990012 -0.000000672011 -506.814683013823 -0.000000023811 -506.814683038196 -0.000000024373 -506.814683039745 -0.000000001550 -506.814683040117 -0.000000000372 -506.814683040149 -0.000000000032 -506.814683040152 -0.000000000003 -506.814683040 15 1.0076 5.004176392679e+02 -2.851219352080e+03 1.003507407094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.722395264944 -506.764947683029 -0.042552418085 -506.809578211786 -0.044630528757 -506.814652395159 -0.005074183373 -506.814973309898 -0.000320914740 -506.815020375958 -0.000047066060 -506.815025207351 -0.000004831393 -506.815033082388 -0.000007875037 -506.815033750478 -0.000000668090 -506.815033776321 -0.000000025843 -506.815033802705 -0.000000026384 -506.815033804452 -0.000000001746 -506.815033804864 -0.000000000412 -506.815033804906 -0.000000000042 -506.815033804905 0.000000000002 -506.815033805 15 1.0077 5.004397152425e+02 -2.851949041158e+03 1.003861589361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.729445457924 -506.769734046549 -0.040288588625 -506.810124160288 -0.040390113739 -506.814938085392 -0.004813925104 -506.815169986537 -0.000231901145 -506.815211767601 -0.000041781064 -506.815216246830 -0.000004479229 -506.815218778923 -0.000002532092 -506.815219415628 -0.000000636705 -506.815219435918 -0.000000020290 -506.815219458050 -0.000000022132 -506.815219459247 -0.000000001196 -506.815219459540 -0.000000000293 -506.815219459566 -0.000000000026 -506.815219459584 -0.000000000017 -506.815219460 15 1.0080 5.004145961203e+02 -2.852222850170e+03 1.004011946157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.710568004645 -506.756690305075 -0.046122300431 -506.809205324258 -0.052515019182 -506.814781276082 -0.005575951824 -506.815309243364 -0.000527967282 -506.815365003244 -0.000055759881 -506.815370696795 -0.000005693551 -506.815364363265 0.000006333530 -506.815365021289 -0.000000658024 -506.815365052950 -0.000000031662 -506.815365082997 -0.000000030046 -506.815365085540 -0.000000002544 -506.815365086095 -0.000000000554 -506.815365086149 -0.000000000055 -506.815365086146 0.000000000003 -506.815365086 15 1.0081 5.004414131056e+02 -2.852598788872e+03 1.004187728678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.733009304889 -506.772157577255 -0.039148272366 -506.810667824959 -0.038510247704 -506.815254506037 -0.004586681078 -506.815450313051 -0.000195807014 -506.815489165238 -0.000038852187 -506.815493549981 -0.000004384743 -506.815483952197 0.000009597783 -506.815484572140 -0.000000619943 -506.815484589629 -0.000000017489 -506.815484610791 -0.000000021162 -506.815484611651 -0.000000000860 -506.815484611874 -0.000000000223 -506.815484611903 -0.000000000029 -506.815484611909 -0.000000000005 -506.815484612 15 1.0083 5.004429697834e+02 -2.852888402700e+03 1.004329482658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.712731729962 -506.758306936583 -0.045575206620 -506.809409362561 -0.051102425978 -506.814901534750 -0.005492172189 -506.815383839035 -0.000482304285 -506.815439166230 -0.000055327195 -506.815444689689 -0.000005523459 -506.815438664115 0.000006025574 -506.815439312716 -0.000000648601 -506.815439344694 -0.000000031978 -506.815439373176 -0.000000028482 -506.815439375743 -0.000000002567 -506.815439376270 -0.000000000527 -506.815439376337 -0.000000000067 -506.815439376328 0.000000000009 -506.815439376 15 1.0085 5.004176011756e+02 -2.853084324180e+03 1.004444164760e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.612408097773 -506.661469413147 -0.049061315374 -506.719020689994 -0.057551276847 -506.727546524610 -0.008525834616 -506.729271232791 -0.001724708181 -506.730382958213 -0.001111725423 -506.730687614042 -0.000304655829 -506.730826659390 -0.000139045348 -506.730912983793 -0.000086324403 -506.730955795985 -0.000042812191 -506.730963335775 -0.000007539790 -506.730965272252 -0.000001936477 -506.731013964874 -0.000048692621 -506.731014520593 -0.000000555719 -506.731014571241 -0.000000050648 -506.731014589841 -0.000000018600 -506.731014608321 -0.000000018479 -506.731014615630 -0.000000007310 -506.731014618076 -0.000000002445 -506.731014618529 -0.000000000453 -506.731014618796 -0.000000000268 -506.731014619002 -0.000000000206 -506.731014619058 -0.000000000055 -506.731014619070 -0.000000000013 -506.731014619072 -0.000000000001 -506.731014619 25 0.5243 5.004169810303e+02 -2.838701547452e+03 9.972399019718e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5243 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.609713093928 -506.660548389274 -0.050835295346 -506.721709467491 -0.061161078217 -506.731020097020 -0.009310629529 -506.733091287478 -0.002071190458 -506.734443962224 -0.001352674746 -506.734873983532 -0.000430021308 -506.735132893794 -0.000258910263 -506.735315696642 -0.000182802848 -506.735396077627 -0.000080380984 -506.735410330522 -0.000014252895 -506.735415169355 -0.000004838834 -506.735416082952 -0.000000913597 -506.735455870805 -0.000039787853 -506.735456412354 -0.000000541549 -506.735456438714 -0.000000026360 -506.735456447772 -0.000000009059 -506.735456454914 -0.000000007142 -506.735456459517 -0.000000004603 -506.735456462807 -0.000000003291 -506.735456464798 -0.000000001991 -506.735456466006 -0.000000001207 -506.735456466789 -0.000000000783 -506.735456466980 -0.000000000191 -506.735456466992 -0.000000000012 -506.735456467000 -0.000000000008 -506.735456467 26 0.3805 5.004423789727e+02 -2.839192356172e+03 9.974568235448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3805 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.609103314877 -506.661598919944 -0.052495605067 -506.726391766443 -0.064792846499 -506.735965445784 -0.009573679341 -506.738323190723 -0.002357744940 -506.739780620456 -0.001457429733 -506.740350855963 -0.000570235507 -506.740776266539 -0.000425410576 -506.741047022603 -0.000270756064 -506.741161095337 -0.000114072734 -506.741185703810 -0.000024608473 -506.741195249143 -0.000009545333 -506.741196452749 -0.000001203606 -506.741248035166 -0.000051582417 -506.741248521834 -0.000000486668 -506.741248544772 -0.000000022938 -506.741248565097 -0.000000020325 -506.741248576510 -0.000000011413 -506.741248585195 -0.000000008684 -506.741248595107 -0.000000009912 -506.741248602521 -0.000000007415 -506.741248609157 -0.000000006636 -506.741248613431 -0.000000004274 -506.741248613907 -0.000000000476 -506.741248613923 -0.000000000015 -506.741248613919 0.000000000003 -506.741248614 26 0.2618 5.004711656242e+02 -2.839650781289e+03 9.976564839901e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2618 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.610009065475 -506.663821934023 -0.053812868548 -506.731712038282 -0.067890104259 -506.741201513381 -0.009489475099 -506.743830890645 -0.002629377264 -506.745342697987 -0.001511807342 -506.746090445806 -0.000747747819 -506.746746229560 -0.000655783754 -506.747087774738 -0.000341545178 -506.747240246130 -0.000152471392 -506.747284251117 -0.000044004987 -506.747303162990 -0.000018911873 -506.747305212974 -0.000002049984 -506.747354012991 -0.000048800017 -506.747354525380 -0.000000512388 -506.747354553621 -0.000000028242 -506.747354564621 -0.000000010999 -506.747354576313 -0.000000011692 -506.747354587309 -0.000000010996 -506.747354600216 -0.000000012907 -506.747354615886 -0.000000015670 -506.747354638050 -0.000000022164 -506.747354648187 -0.000000010137 -506.747354650399 -0.000000002212 -506.747354650519 -0.000000000120 -506.747354650527 -0.000000000007 -506.747354650528 -0.000000000001 -506.747354651 27 0.1597 5.004999849733e+02 -2.840020750465e+03 9.978123546707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.1597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.611198885407 -506.666074168173 -0.054875282766 -506.736506386695 -0.070432218522 -506.745887078535 -0.009380691840 -506.748838349849 -0.002951271314 -506.750461330713 -0.001622980864 -506.751451041170 -0.000989710457 -506.752368190603 -0.000917149434 -506.752738913347 -0.000370722743 -506.752929768527 -0.000190855180 -506.753002012772 -0.000072244245 -506.753039774219 -0.000037761448 -506.753052015644 -0.000012241425 -506.753055174617 -0.000003158973 -506.753056226490 -0.000001051873 -506.753056567483 -0.000000340993 -506.753056731937 -0.000000164453 -506.753097226828 -0.000040494891 -506.753097709228 -0.000000482401 -506.753097721442 -0.000000012214 -506.753097723694 -0.000000002251 -506.753097724838 -0.000000001145 -506.753097725516 -0.000000000678 -506.753097726298 -0.000000000782 -506.753097727412 -0.000000001113 -506.753097729279 -0.000000001867 -506.753097733872 -0.000000004593 -506.753097743550 -0.000000009678 -506.753097747814 -0.000000004264 -506.753097748075 -0.000000000261 -506.753097748084 -0.000000000009 -506.753097748080 0.000000000004 -506.753097748 32 0.0536 5.005274142606e+02 -2.840261580637e+03 9.979043690250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -506.610951354393 -506.666970485312 -0.056019130919 -506.739847635078 -0.072877149766 -506.749401821327 -0.009554186249 -506.752736674698 -0.003334853371 -506.754564313939 -0.001827639241 -506.755835450959 -0.001271137020 -506.757038852511 -0.001203401552 -506.757450142663 -0.000411290152 -506.757680150474 -0.000230007811 -506.757790115244 -0.000109964770 -506.757857113147 -0.000066997902 -506.757881347150 -0.000024234003 -506.757898252798 -0.000016905648 -506.757904245435 -0.000005992637 -506.757908239633 -0.000003994198 -506.757910607769 -0.000002368135 -506.757910495784 0.000000111985 -506.757910636089 -0.000000140305 -506.757910426029 0.000000210060 -506.757955832245 -0.000045406216 -506.757956310554 -0.000000478310 -506.757956320912 -0.000000010358 -506.757956323761 -0.000000002849 -506.757956324768 -0.000000001007 -506.757956325259 -0.000000000490 -506.757956325756 -0.000000000497 -506.757956326451 -0.000000000695 -506.757956327577 -0.000000001126 -506.757956332699 -0.000000005122 -506.757956345381 -0.000000012682 -506.757956349760 -0.000000004379 -506.757956349956 -0.000000000196 -506.757956349962 -0.000000000005 -506.757956349968 -0.000000000007 -506.757956350 35 -0.0000 5.005651048231e+02 -2.840335633262e+03 9.979092682269e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.611013676333 -506.667823639720 -0.056809963387 -506.742229975606 -0.074406335886 -506.752046744317 -0.009816768711 -506.755687916990 -0.003641172673 -506.757682666899 -0.001994749909 -506.759169876525 -0.001487209626 -506.760502940867 -0.001333064342 -506.760958105783 -0.000455164916 -506.761195074916 -0.000236969133 -506.761340727256 -0.000145652341 -506.761398941886 -0.000058214630 -506.761427510679 -0.000028568793 -506.761437861013 -0.000010350334 -506.761438252832 -0.000000391819 -506.761480300597 -0.000042047765 -506.761480757896 -0.000000457299 -506.761480770159 -0.000000012263 -506.761480773888 -0.000000003729 -506.761480776161 -0.000000002272 -506.761480777897 -0.000000001736 -506.761480780321 -0.000000002424 -506.761480785731 -0.000000005410 -506.761480798605 -0.000000012874 -506.761480819112 -0.000000020508 -506.761480824245 -0.000000005133 -506.761480824455 -0.000000000210 -506.761480824452 0.000000000003 -506.761480824455 -0.000000000003 -506.761480824 29 -0.0000 5.005928182674e+02 -2.839808298677e+03 9.976210100974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.611042562618 -506.668383791392 -0.057341228773 -506.743734090502 -0.075350299111 -506.753823546910 -0.010089456408 -506.757676480328 -0.003852933418 -506.759789355685 -0.002112875357 -506.761408610686 -0.001619255001 -506.762827188628 -0.001418577943 -506.763299743340 -0.000472554712 -506.763552132971 -0.000252389631 -506.763711094340 -0.000158961369 -506.763763409615 -0.000052315274 -506.763786704711 -0.000023295097 -506.763788944383 -0.000002239671 -506.763819511000 -0.000030566617 -506.763819953278 -0.000000442278 -506.763819966155 -0.000000012877 -506.763819976597 -0.000000010441 -506.763819981836 -0.000000005239 -506.763819986968 -0.000000005133 -506.763819996809 -0.000000009841 -506.763820036381 -0.000000039572 -506.763820075536 -0.000000039154 -506.763820083152 -0.000000007616 -506.763820083263 -0.000000000112 -506.763820083257 0.000000000006 -506.763820083 26 -0.0000 5.006036714280e+02 -2.838357195459e+03 9.968839395217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.610355420436 -506.668253132807 -0.057897712371 -506.744757712033 -0.076504579227 -506.754994680747 -0.010236968714 -506.759027395617 -0.004032714869 -506.761238635912 -0.002211240296 -506.762976482133 -0.001737846220 -506.764458025994 -0.001481543861 -506.764955316998 -0.000497291004 -506.765221822986 -0.000266505989 -506.765377469215 -0.000155646229 -506.765417423927 -0.000039954712 -506.765432240895 -0.000014816968 -506.765433144258 -0.000000903363 -506.765463180550 -0.000030036291 -506.765463623198 -0.000000442648 -506.765463630597 -0.000000007399 -506.765463636325 -0.000000005728 -506.765463637207 -0.000000000882 -506.765463637677 -0.000000000470 -506.765463638147 -0.000000000469 -506.765463638991 -0.000000000844 -506.765463640523 -0.000000001532 -506.765463643121 -0.000000002598 -506.765463643588 -0.000000000467 -506.765463643597 -0.000000000009 -506.765463644 26 -0.0000 5.005843854184e+02 -2.836193602841e+03 9.958101174819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.611141161140 -506.669041954201 -0.057900793060 -506.745279832980 -0.076237878780 -506.755886762230 -0.010606929249 -506.760020584962 -0.004133822732 -506.762278378855 -0.002257793893 -506.764055317257 -0.001776938402 -506.765564765192 -0.001509447934 -506.766063829426 -0.000499064234 -506.766328290838 -0.000264461412 -506.766477321489 -0.000149030651 -506.766520795259 -0.000043473770 -506.766530618694 -0.000009823435 -506.766530687004 -0.000000068311 -506.766558751050 -0.000028064046 -506.766559184626 -0.000000433576 -506.766559193600 -0.000000008974 -506.766559196505 -0.000000002905 -506.766559197927 -0.000000001422 -506.766559198959 -0.000000001032 -506.766559200523 -0.000000001564 -506.766559206380 -0.000000005858 -506.766559213318 -0.000000006938 -506.766559215263 -0.000000001945 -506.766559215329 -0.000000000066 -506.766559215347 -0.000000000018 -506.766559215 26 -0.0000 5.006145453875e+02 -2.834333327529e+03 9.948680818408e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.613272900898 -506.670948488937 -0.057675588039 -506.747033806270 -0.076085317333 -506.757358372955 -0.010324566686 -506.761465001577 -0.004106628621 -506.763670432061 -0.002205430485 -506.765424086778 -0.001753654717 -506.766899378413 -0.001475291635 -506.767386196818 -0.000486818406 -506.767649239291 -0.000263042473 -506.767795141656 -0.000145902365 -506.767836618954 -0.000041477298 -506.767849192397 -0.000012573443 -506.767849705507 -0.000000513110 -506.767885130239 -0.000035424732 -506.767885591476 -0.000000461237 -506.767885601443 -0.000000009967 -506.767885603706 -0.000000002263 -506.767885604834 -0.000000001128 -506.767885605585 -0.000000000751 -506.767885606499 -0.000000000914 -506.767885609149 -0.000000002650 -506.767885614475 -0.000000005326 -506.767885617213 -0.000000002738 -506.767885617456 -0.000000000243 -506.767885617462 -0.000000000006 -506.767885617 26 -0.0000 5.005546584542e+02 -2.831726520551e+03 9.935977856763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.611353463054 -506.669791119450 -0.058437656395 -506.747373880745 -0.077582761295 -506.757904940048 -0.010531059304 -506.762236076445 -0.004331136397 -506.764567816110 -0.002331739665 -506.766470112717 -0.001902296607 -506.768023894168 -0.001553781452 -506.768519702114 -0.000495807945 -506.768789427207 -0.000269725094 -506.768922901683 -0.000133474475 -506.768951565688 -0.000028664005 -506.768955820578 -0.000004254890 -506.768987194701 -0.000031374124 -506.768987665455 -0.000000470754 -506.768987672252 -0.000000006797 -506.768987678664 -0.000000006412 -506.768987679257 -0.000000000593 -506.768987679583 -0.000000000326 -506.768987679876 -0.000000000293 -506.768987680373 -0.000000000497 -506.768987681204 -0.000000000831 -506.768987682430 -0.000000001226 -506.768987682702 -0.000000000272 -506.768987682717 -0.000000000015 -506.768987682727 -0.000000000010 -506.768987683 26 -0.0000 5.005719281590e+02 -2.829779030556e+03 9.926130824812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.615275806031 -506.672877554108 -0.057601748078 -506.748958969940 -0.076081415831 -506.759270068539 -0.010311098599 -506.763493784360 -0.004223715821 -506.765722932991 -0.002229148632 -506.767527092889 -0.001804159898 -506.768988799542 -0.001461706653 -506.769464546099 -0.000475746557 -506.769730988982 -0.000266442883 -506.769877983709 -0.000146994726 -506.769917589620 -0.000039605912 -506.769928274466 -0.000010684845 -506.769928348897 -0.000000074431 -506.769958058463 -0.000029709566 -506.769958548006 -0.000000489543 -506.769958556593 -0.000000008587 -506.769958564703 -0.000000008110 -506.769958566252 -0.000000001549 -506.769958567244 -0.000000000992 -506.769958568414 -0.000000001170 -506.769958571062 -0.000000002648 -506.769958575937 -0.000000004875 -506.769958580373 -0.000000004436 -506.769958580772 -0.000000000399 -506.769958580786 -0.000000000015 -506.769958581 26 -0.0000 5.005552513598e+02 -2.827221809181e+03 9.913472313083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.614745194924 -506.672679752263 -0.057934557339 -506.749652205312 -0.076972453049 -506.759889254802 -0.010237049490 -506.764221207031 -0.004331952229 -506.766496281522 -0.002275074491 -506.768370227267 -0.001873945745 -506.769871017302 -0.001500790035 -506.770355477700 -0.000484460398 -506.770623727929 -0.000268250229 -506.770761070658 -0.000137342729 -506.770792861731 -0.000031791073 -506.770799903918 -0.000007042187 -506.770828827534 -0.000028923615 -506.770829278725 -0.000000451191 -506.770829285928 -0.000000007203 -506.770829291975 -0.000000006047 -506.770829292336 -0.000000000362 -506.770829292494 -0.000000000157 -506.770829292558 -0.000000000064 -506.770829292625 -0.000000000067 -506.770829292688 -0.000000000063 -506.770829292876 -0.000000000188 -506.770829293115 -0.000000000240 -506.770829293149 -0.000000000034 -506.770829293158 -0.000000000009 -506.770829293 26 -0.0000 5.005408252841e+02 -2.824743697141e+03 9.901169838900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.615505316633 -506.673401966895 -0.057896650262 -506.750340582520 -0.076938615625 -506.760599815818 -0.010259233298 -506.765016713840 -0.004416898021 -506.767312815059 -0.002296101219 -506.769203486966 -0.001890671907 -506.770693809740 -0.001490322774 -506.771174011355 -0.000480201615 -506.771444080971 -0.000270069615 -506.771571034045 -0.000126953075 -506.771602384724 -0.000031350678 -506.771609747072 -0.000007362348 -506.771646859050 -0.000037111978 -506.771647378007 -0.000000518957 -506.771647384483 -0.000000006477 -506.771647400812 -0.000000016329 -506.771647401599 -0.000000000788 -506.771647401776 -0.000000000176 -506.771647401802 -0.000000000026 -506.771647401809 -0.000000000007 -506.771647402 21 0.0000 5.005457104585e+02 -2.822672627439e+03 9.890785340445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.617709943182 -506.675189142369 -0.057479199187 -506.751535725423 -0.076346583054 -506.761570549339 -0.010034823916 -506.765924580623 -0.004354031284 -506.768154313764 -0.002229733142 -506.769976750999 -0.001822437235 -506.771425132906 -0.001448381906 -506.771900503712 -0.000475370806 -506.772169020494 -0.000268516782 -506.772301080357 -0.000132059863 -506.772338560026 -0.000037479669 -506.772347627901 -0.000009067875 -506.772347923399 -0.000000295499 -506.772382244118 -0.000034320718 -506.772382809834 -0.000000565716 -506.772382824736 -0.000000014902 -506.772382830008 -0.000000005272 -506.772382831875 -0.000000001867 -506.772382832681 -0.000000000806 -506.772382833592 -0.000000000911 -506.772382835196 -0.000000001603 -506.772382838669 -0.000000003473 -506.772382841978 -0.000000003310 -506.772382842403 -0.000000000425 -506.772382842407 -0.000000000004 -506.772382842 26 -0.0000 5.005267541951e+02 -2.819991303181e+03 9.877497554529e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.618170735533 -506.675655885971 -0.057485150438 -506.752080532777 -0.076424646806 -506.762165789723 -0.010085256947 -506.766607489743 -0.004441700020 -506.768860646763 -0.002253157020 -506.770712625864 -0.001851979101 -506.772149774043 -0.001437148179 -506.772625175220 -0.000475401177 -506.772902160099 -0.000276984879 -506.773032331166 -0.000130171067 -506.773067370667 -0.000035039501 -506.773075581045 -0.000008210378 -506.773075703043 -0.000000121998 -506.773113188565 -0.000037485522 -506.773113687526 -0.000000498961 -506.773113699643 -0.000000012117 -506.773113701340 -0.000000001698 -506.773113702271 -0.000000000930 -506.773113702792 -0.000000000521 -506.773113703408 -0.000000000617 -506.773113704794 -0.000000001386 -506.773113707707 -0.000000002913 -506.773113709882 -0.000000002175 -506.773113710100 -0.000000000218 -506.773113710113 -0.000000000012 -506.773113710 26 -0.0000 5.005200097721e+02 -2.817817730348e+03 9.866676959006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.618465248346 -506.675984316073 -0.057519067728 -506.752686328428 -0.076702012355 -506.762711965702 -0.010025637273 -506.767217453907 -0.004505488206 -506.769489827882 -0.002272373974 -506.771364612084 -0.001874784203 -506.772819644669 -0.001455032585 -506.773290843602 -0.000471198933 -506.773569606415 -0.000278762813 -506.773702939932 -0.000133333518 -506.773735736569 -0.000032796636 -506.773742036698 -0.000006300129 -506.773780199516 -0.000038162818 -506.773780685503 -0.000000485987 -506.773780694526 -0.000000009023 -506.773780699385 -0.000000004859 -506.773780699769 -0.000000000384 -506.773780699892 -0.000000000123 -506.773780699942 -0.000000000050 -506.773780699961 -0.000000000019 -506.773780699994 -0.000000000033 -506.773780700059 -0.000000000065 -506.773780700170 -0.000000000111 -506.773780700209 -0.000000000039 -506.773780700215 -0.000000000006 -506.773780700 26 -0.0000 5.005242684613e+02 -2.815431501584e+03 9.854722968051e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.622031334587 -506.678776118127 -0.056744783540 -506.753975298307 -0.075199180180 -506.763765829987 -0.009790531681 -506.768114776222 -0.004348946235 -506.770264211080 -0.002149434858 -506.772012052813 -0.001747841733 -506.773362400670 -0.001350347858 -506.773804429316 -0.000442028645 -506.774073926189 -0.000269496873 -506.774216263153 -0.000142336965 -506.774265134625 -0.000048871472 -506.774279773330 -0.000014638705 -506.774280191131 -0.000000417801 -506.774280316692 -0.000000125561 -506.774325347321 -0.000045030629 -506.774325861974 -0.000000514654 -506.774325870081 -0.000000008107 -506.774325879591 -0.000000009510 -506.774325881105 -0.000000001513 -506.774325881952 -0.000000000848 -506.774325882938 -0.000000000985 -506.774325884724 -0.000000001787 -506.774325888970 -0.000000004246 -506.774325893713 -0.000000004743 -506.774325894326 -0.000000000612 -506.774325894337 -0.000000000011 -506.774325894 27 -0.0000 5.004917501466e+02 -2.812837846954e+03 9.841935825596e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.618710899482 -506.676299364748 -0.057588465267 -506.753491786016 -0.077192421268 -506.763487619259 -0.009995833243 -506.768139358843 -0.004651739584 -506.770455065132 -0.002315706290 -506.772396266456 -0.001941201323 -506.773873099415 -0.001476832960 -506.774352481251 -0.000479381835 -506.774632738506 -0.000280257256 -506.774752639313 -0.000119900807 -506.774777638427 -0.000024999114 -506.774782508374 -0.000004869947 -506.774836639815 -0.000054131441 -506.774837153540 -0.000000513725 -506.774837163489 -0.000000009949 -506.774837168123 -0.000000004635 -506.774837169365 -0.000000001242 -506.774837170133 -0.000000000767 -506.774837171138 -0.000000001005 -506.774837172904 -0.000000001766 -506.774837176001 -0.000000003097 -506.774837178364 -0.000000002363 -506.774837178574 -0.000000000210 -506.774837178573 0.000000000001 -506.774837179 25 0.0000 5.005176929432e+02 -2.810941763006e+03 9.832331247413e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.624575538540 -506.680843110774 -0.056267572234 -506.755311616141 -0.074468505367 -506.764896182267 -0.009584566126 -506.769207617987 -0.004311435720 -506.771299033657 -0.002091415670 -506.772992889644 -0.001693855987 -506.774292840621 -0.001299950977 -506.774719412753 -0.000426572132 -506.774984071418 -0.000264658664 -506.775122661380 -0.000138589962 -506.775171819539 -0.000049158159 -506.775192455787 -0.000020636249 -506.775194605452 -0.000002149665 -506.775255324188 -0.000060718736 -506.775255831217 -0.000000507029 -506.775255839817 -0.000000008600 -506.775255841354 -0.000000001538 -506.775255841918 -0.000000000563 -506.775255842228 -0.000000000311 -506.775255842564 -0.000000000336 -506.775255843175 -0.000000000610 -506.775255844346 -0.000000001172 -506.775255846735 -0.000000002388 -506.775255847795 -0.000000001060 -506.775255847867 -0.000000000072 -506.775255847862 0.000000000004 -506.775255848 27 0.0000 5.004814737895e+02 -2.808411903998e+03 9.819878337028e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.621112604562 -506.678257016637 -0.057144412074 -506.754783167325 -0.076526150688 -506.764600285488 -0.009817118163 -506.769221602488 -0.004621317000 -506.771479538824 -0.002257936336 -506.773367660982 -0.001888122159 -506.774795998284 -0.001428337301 -506.775262037333 -0.000466039049 -506.775540893395 -0.000278856062 -506.775664676875 -0.000123783481 -506.775702316137 -0.000037639262 -506.775707842438 -0.000005526301 -506.775761114327 -0.000053271889 -506.775761621666 -0.000000507338 -506.775761628667 -0.000000007001 -506.775761633722 -0.000000005055 -506.775761634006 -0.000000000285 -506.775761634131 -0.000000000125 -506.775761634160 -0.000000000029 -506.775761634201 -0.000000000041 -506.775761634240 -0.000000000039 -506.775761634330 -0.000000000090 -506.775761634463 -0.000000000134 -506.775761634505 -0.000000000042 -506.775761634504 0.000000000001 -506.775761635 26 -0.0000 5.004936651375e+02 -2.806560907723e+03 9.810564765039e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.624392601548 -506.680815212902 -0.056422611354 -506.755918246704 -0.075103033802 -506.765515818515 -0.009597571811 -506.769993432080 -0.004477613565 -506.772141579342 -0.002148147261 -506.773907053334 -0.001765473992 -506.775242991271 -0.001335937937 -506.775687798981 -0.000444807710 -506.775958228552 -0.000270429570 -506.776094494831 -0.000136266280 -506.776137707882 -0.000043213051 -506.776151258912 -0.000013551029 -506.776152088011 -0.000000829100 -506.776205447340 -0.000053359329 -506.776205956181 -0.000000508841 -506.776205965478 -0.000000009297 -506.776205967759 -0.000000002281 -506.776205968836 -0.000000001077 -506.776205969556 -0.000000000720 -506.776205970478 -0.000000000922 -506.776205973180 -0.000000002702 -506.776205978337 -0.000000005157 -506.776205981566 -0.000000003229 -506.776205981794 -0.000000000228 -506.776205981793 0.000000000001 -506.776205982 26 -0.0000 5.004804182766e+02 -2.804242672093e+03 9.799038730651e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.623776122612 -506.680393252190 -0.056617129578 -506.756036335445 -0.075643083255 -506.765674773728 -0.009638438283 -506.770254566855 -0.004579793127 -506.772448630054 -0.002194063200 -506.774268578450 -0.001819948395 -506.775643089845 -0.001374511395 -506.776099484764 -0.000456394920 -506.776377944450 -0.000278459686 -506.776508018529 -0.000130074079 -506.776545300972 -0.000037282443 -506.776555264687 -0.000009963715 -506.776555427200 -0.000000162514 -506.776595895853 -0.000040468653 -506.776596399108 -0.000000503255 -506.776596408694 -0.000000009586 -506.776596411217 -0.000000002524 -506.776596412292 -0.000000001075 -506.776596412987 -0.000000000695 -506.776596413854 -0.000000000867 -506.776596416378 -0.000000002524 -506.776596421227 -0.000000004849 -506.776596424002 -0.000000002774 -506.776596424149 -0.000000000147 -506.776596424151 -0.000000000002 -506.776596424 26 -0.0000 5.004808957447e+02 -2.801996516082e+03 9.787814246320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -506.625065121032 -506.681397335318 -0.056332214286 -506.756578161411 -0.075180826093 -506.766141439943 -0.009563278533 -506.770701841022 -0.004560401078 -506.772866923450 -0.002165082429 -506.774659286871 -0.001792363421 -506.776004749812 -0.001345462941 -506.776447220060 -0.000442470248 -506.776724555592 -0.000277335532 -506.776859087361 -0.000134531770 -506.776901667389 -0.000042580028 -506.776912366704 -0.000010699315 -506.776912553479 -0.000000186775 -506.776944857021 -0.000032303542 -506.776945341005 -0.000000483985 -506.776945350345 -0.000000009340 -506.776945353354 -0.000000003008 -506.776945354746 -0.000000001392 -506.776945355653 -0.000000000907 -506.776945357034 -0.000000001381 -506.776945361467 -0.000000004433 -506.776945369347 -0.000000007880 -506.776945372565 -0.000000003218 -506.776945372674 -0.000000000109 -506.776945372682 -0.000000000008 -506.776945373 26 -0.0000 5.004773632787e+02 -2.799746880602e+03 9.776579469922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044459 LenY= 3220956993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 145.548 5.585 148.600 5.264 8.828 143.138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00002 0.00004 0.00003 -0.00012 -0.00000 -0.00001 0.00014 -0.00002 -0.00003 -0.00011 -0.00002 0.00004 0.00004 -0.00004 0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 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