Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 (5D, 7F) def2SVP 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,.3132,-.0049;.1692,1.7076,-.1173;.0631,-.8391,.2518;1.6281,1.8249,.3267;.0646,2.0575,-1.1611;-.453,2.3898,.4885;1.0763,-1.8664,.5118;2.6548,1.0113,-.4857;1.9011,2.8919,.274;1.6968,1.5469,1.3922;2.3859,-1.6142,-.2522;1.2826,-1.8966,1.597;.7059,-2.8737,.2541;3.149,-.3299,.0935;2.2735,.8488,-1.5095;3.5476,1.6453,-.6058;3.0526,-2.4714,-.0579;2.1739,-1.6299,-1.3352;3.2397,-.2417,1.1913;4.1787,-.4751,-.2721;-2.2125,.4617,-.2889;-2.9637,.218,1.0177;-2.7382,-.7998,-.9388;-2.389,1.4153,-.7985;-3.8134,-.3132,-.0665;-3.3245,1.0669,1.6106;-2.4231,-.5318,1.6289;-2.1124,-1.6478,-.5621;-2.8992,-.844,-2.0218;-4.7667,.1053,-.3953; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9679803.1.houk_pod_xgold.q/Gau-31314.inp" -scrdir="/work/9679803.1.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 D-TS-BCB-cyclooctyne-1_85-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 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 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 (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 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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. -10.30154 -10.28954 -10.28786 -10.28761 -10.28689 -10.28148 -10.26648 -0.98859 -0.90835 -0.86857 -0.84776 -0.76741 -0.76523 -0.75741 -0.69013 -0.67348 -0.64954 -0.64341 -0.59400 -0.56820 -0.55558 -0.53572 -0.51474 -0.51223 -0.50289 -0.48952 -0.48370 -0.46373 -0.45507 -0.44776 -0.44394 -0.43720 -0.43388 -0.41941 -0.39909 -0.39018 -0.38908 -0.35025 -0.31030 -0.24084 0.03471 0.12539 0.13290 0.13950 0.15808 0.16111 0.17081 0.18698 0.18965 0.19498 0.20565 0.20942 0.21534 0.22557 0.23059 0.23841 0.24069 0.24675 0.25211 0.26059 0.26944 0.27554 0.27983 0.28758 0.31659 0.33122 0.33942 0.34770 0.37297 0.37730 0.38686 0.39316 0.44113 0.48379 0.49672 0.50002 0.51129 0.51748 0.52589 0.54751 0.54978 0.56378 0.58986 0.59760 0.61179 0.63439 0.64562 0.66764 0.67990 0.68141 0.69056 0.69783 0.70477 0.70745 0.72043 0.72335 0.72797 0.74133 0.74373 0.74869 0.75481 0.75588 0.76188 0.76661 0.77220 0.77512 0.78187 0.78570 0.79128 0.79761 0.80120 0.80296 0.80973 0.81578 0.82090 0.82373 0.83019 0.83724 0.84140 0.85676 0.86799 0.87881 0.90413 0.91067 0.94188 0.95890 0.96989 1.02385 1.04555 1.09388 1.11207 1.13485 1.15780 1.16303 1.20158 1.22638 1.28026 1.31407 1.32361 1.33334 1.36910 1.38964 1.41054 1.41972 1.43029 1.44996 1.47638 1.52361 1.54018 1.55574 1.58680 1.62055 1.63247 1.65308 1.66099 1.67453 1.70159 1.73426 1.74741 1.75681 1.77575 1.78655 1.79423 1.80149 1.80686 1.81772 1.83384 1.84223 1.85522 1.87597 1.89313 1.89448 1.90663 1.91827 1.92440 1.92771 1.94051 1.95058 1.95725 1.96675 1.97504 1.97733 1.99010 1.99402 1.99682 2.01158 2.01677 2.02747 2.04716 2.05472 2.07019 2.07624 2.08551 2.09935 2.12094 2.12976 2.16066 2.16561 2.18884 2.19247 2.22912 2.24682 2.26937 2.28541 2.29078 2.32607 2.33034 2.34772 2.37721 2.38385 2.40320 2.45559 2.47550 2.47974 2.48730 2.52594 2.53237 2.54581 2.55704 2.57009 2.58709 2.60033 2.63416 2.66312 2.68183 2.69826 2.72736 2.73098 2.74090 2.77986 2.79146 2.82619 2.85830 2.88468 2.92551 2.93980 2.96539 2.97916 2.98761 3.01912 3.02507 3.03078 3.06869 3.07641 3.08801 3.09086 3.11265 3.13358 3.13588 3.17838 3.21266 3.34674 3.46873 -10.32584 -10.31797 -10.30700 -10.30265 -10.30258 -10.30070 -10.28916 -10.28798 -10.28762 -10.28689 -10.28428 -10.26129 -0.99334 -0.90696 -0.86784 -0.84504 -0.76806 -0.76596 -0.75369 -0.69384 -0.67336 -0.65098 -0.64501 -0.59533 -0.56600 -0.55343 -0.53536 -0.51554 -0.51095 -0.50372 -0.48916 -0.48459 -0.46136 -0.45425 -0.44855 -0.44510 -0.44003 -0.43557 -0.41933 -0.39895 -0.38959 -0.38858 -0.35240 -0.30844 -0.23006 0.02507 0.12695 0.13306 0.13937 0.15787 0.16115 0.17099 0.18689 0.18994 0.19522 0.20638 0.20952 0.21512 0.22547 0.23042 0.23830 0.24078 0.24685 0.25221 0.26090 0.26981 0.27578 0.28027 0.28813 0.31671 0.32976 0.34030 0.35043 0.37204 0.37774 0.38736 0.39286 0.44209 0.48434 0.49636 0.50010 0.51136 0.51750 0.52725 0.54731 0.54899 0.56226 0.58658 0.59620 0.59883 0.63535 0.64382 0.66728 0.68024 0.68173 0.68924 0.69833 0.70546 0.70857 0.72073 0.72545 0.72821 0.74150 0.74323 0.74803 0.75339 0.75597 0.76226 0.76704 0.77257 0.77542 0.78193 0.78656 0.79130 0.79690 0.80154 0.80306 0.80975 0.81622 0.82145 0.82394 0.83074 0.83669 0.84065 0.85684 0.86612 0.87921 0.90406 0.91220 0.94303 0.95867 0.97044 1.02574 1.04500 1.09537 1.11342 1.13539 1.15828 1.16346 1.20181 1.22893 1.28037 1.31444 1.32408 1.33369 1.37065 1.38984 1.41107 1.41882 1.43035 1.45024 1.47460 1.52322 1.53655 1.55733 1.58787 1.62069 1.63229 1.65352 1.66150 1.67667 1.70394 1.73417 1.74513 1.75833 1.77702 1.78688 1.79298 1.80172 1.80689 1.81841 1.83333 1.84211 1.85335 1.87552 1.89318 1.89462 1.90628 1.91852 1.92541 1.92782 1.94119 1.95096 1.95695 1.96632 1.97470 1.97757 1.99286 1.99460 1.99828 2.01314 2.01782 2.02881 2.04715 2.05446 2.07042 2.08080 2.08577 2.10047 2.12024 2.12783 2.16035 2.16561 2.18818 2.19226 2.22692 2.24673 2.26852 2.28508 2.28814 2.32640 2.33071 2.34501 2.37704 2.38220 2.40293 2.45542 2.47352 2.47586 2.48711 2.52676 2.53357 2.54528 2.55617 2.57011 2.58773 2.60030 2.63466 2.66377 2.68158 2.69619 2.72635 2.73043 2.73710 2.78015 2.79208 2.82553 2.85875 2.88493 2.92653 2.93974 2.96271 2.97639 2.98802 3.01951 3.02424 3.03107 3.06936 3.07779 3.08932 3.09127 3.11315 3.13534 3.13728 3.17878 3.21390 3.34392 3.47275 -0.2812 1.0409 -0.3929 1.1476 -71.4229 -73.7738 -74.7106 -3.9908 1.8822 -0.1044 1.8795 -0.4713 -1.4082 -3.9908 1.8822 -0.1044 -6.5281 2.1252 -1.5697 4.2889 12.4322 -6.5138 -1.8604 0.5542 0.2767 -2.9898 -2520.9692 -776.4339 -258.5751 -54.8572 24.8524 -12.2652 -1.5015 8.4613 1.4707 -566.1768 -467.2498 -174.9640 6.6718 0.6450 -4.5079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5066,.3312,-.0573;.2321,1.6595,-.0162;.0102,-.8502,.2131;1.6782,1.6553,.4693;.1783,2.1135,-1.0236;-.3573,2.3322,.6335;1.1625,-1.676,.6102;2.7157,1.0205,-.4794;1.9615,2.7039,.657;1.724,1.1613,1.4571;2.4173,-1.5693,-.2733;1.4307,-1.4524,1.6603;.838,-2.7321,.6178;3.2934,-.3355,-.0581;2.2876,.9315,-1.4937;3.5636,1.7162,-.5795;3.036,-2.4605,-.0783;2.1148,-1.6298,-1.3328;3.6056,-.2866,1.0019;4.222,-.4967,-.6336;-1.9885,.4596,-.3571;-2.9817,.4315,.8556;-2.7516,-.7496,-.9609;-2.1642,1.3627,-.9625;-3.8242,-.4879,.038;-3.4191,1.3907,1.1794;-2.5173,-.0477,1.735;-2.19,-1.6884,-.7768;-3.0009,-.711,-2.0345;-4.8457,-.8872,.1679; 0.000000 1.520494 0.000000 1.317516 2.529991 0.000000 2.608434 1.525458 3.020888 0.000000 2.140022 1.106272 3.215852 2.165314 0.000000 2.122192 1.105452 3.231064 2.151357 1.755221 0.000000 2.694440 3.519042 1.472231 3.373869 4.242442 4.286692 0.000000 3.322071 2.605950 3.361399 1.542542 2.815837 3.521666 3.297034 0.000000 3.497377 2.129528 4.078826 1.102297 2.520508 2.348522 4.452378 2.166574 0.000000 2.821004 2.155196 2.920803 1.105390 3.074103 2.526101 3.013693 2.180239 1.753933 0.000000 3.493957 3.907279 2.558937 3.390565 4.374874 4.872645 1.538356 2.615076 4.396994 3.306230 0.000000 3.143929 3.732491 2.115422 3.337257 4.635486 4.309785 1.106639 3.513515 4.308470 2.637879 2.173955 0.000000 3.412786 4.478332 2.095333 4.469576 5.158431 5.203461 1.104896 4.337216 5.551014 4.080161 2.154166 1.753820 0.000000 3.858048 3.654261 3.334444 2.617316 4.078454 4.574122 2.604687 1.532969 3.394575 2.645622 1.528475 2.769541 3.497125 0.000000 3.198612 2.634031 3.357754 2.179186 2.463191 3.671856 3.534272 1.104499 2.805964 3.012957 2.785716 4.045373 4.470076 2.162821 0.000000 4.331002 3.379304 4.454416 2.158387 3.437393 4.150248 4.322857 1.101372 2.251974 2.799988 3.493133 4.427829 5.352513 2.133991 1.754938 0.000000 4.510426 4.984060 3.440013 4.368489 5.475608 5.915363 2.144644 3.518710 5.326037 4.146848 1.102312 2.572187 2.321518 2.140722 3.750934 4.239626 0.000000 3.513395 4.012193 2.725249 3.772278 4.225899 5.067059 2.164284 2.848386 4.771131 3.965635 1.103446 3.075394 2.578744 2.165440 2.572158 3.723157 1.764201 0.000000 4.291090 4.025476 3.723856 2.787352 4.648607 4.764249 2.837667 2.166759 3.429987 2.417399 2.164149 2.553960 3.713175 1.106125 3.073913 2.552147 2.493476 3.078525 0.000000 4.834920 4.577056 4.310579 3.509732 4.828708 5.529705 3.506821 2.143504 4.125412 3.655093 2.130008 3.737175 4.244302 1.104218 2.553668 2.309321 2.360424 2.492533 1.760387 0.000000 1.517371 2.546982 2.456677 3.944285 2.806216 2.673767 3.927466 4.739038 4.654902 4.191237 4.851240 4.406403 4.373324 5.349779 4.449655 5.696892 5.818086 4.706845 5.804938 6.289697 0.000000 2.640015 3.549169 3.317670 4.833376 4.043057 3.248008 4.655779 5.881245 5.444138 4.799801 5.867482 4.864767 4.965380 6.387531 5.790921 6.822851 6.741576 5.917135 6.627932 7.414302 1.567786 0.000000 2.650423 3.949540 3.002630 5.239503 4.097070 4.215746 4.318228 5.766819 6.062838 5.434100 5.278532 4.985631 4.394068 6.126119 5.338895 6.790291 6.099423 4.959381 6.669420 6.985834 1.552078 2.178874 0.000000 2.152009 2.593404 3.317668 4.110935 2.460666 2.598488 4.772203 4.915631 4.630686 4.584022 5.482896 5.265651 5.317676 5.786838 4.504080 5.751513 6.514686 5.234720 6.314227 6.659466 1.101363 2.200174 2.192451 0.000000 3.418581 4.590001 3.855439 5.920809 4.890267 4.508585 5.158158 6.731489 6.636686 5.959575 6.342194 5.583587 5.206612 7.119943 6.458726 7.734317 7.139150 6.201223 7.494783 8.074155 2.103264 1.491183 1.488846 2.679790 0.000000 3.336854 3.851319 4.208942 5.153270 4.279804 3.249437 5.542511 6.365799 5.563087 5.155670 6.703406 5.642228 5.952772 7.040512 6.318408 7.208166 7.621141 6.786627 7.224302 8.076775 2.296623 1.102820 3.099535 2.482534 2.235209 0.000000 2.720053 3.679718 3.057481 4.701480 4.421185 3.397441 4.178199 5.781706 5.365883 4.418954 5.540668 4.191093 4.439825 6.087894 5.871121 6.741316 6.320499 5.776722 6.171214 7.157439 2.216716 1.103927 2.795586 3.064327 2.186719 1.786313 0.000000 2.725865 4.201655 2.554033 5.262730 4.486071 4.638251 3.628131 5.611795 6.211564 5.332032 4.636298 4.370890 3.493241 5.693431 5.237078 6.688394 5.328708 4.340983 6.222364 6.523335 2.197856 2.790260 1.109390 3.056890 2.185356 3.849457 3.017966 0.000000 3.349165 4.488306 3.759960 5.810528 4.371159 4.834047 5.025882 6.172108 6.597814 6.166139 5.761545 5.817232 5.084902 6.607978 5.564001 7.148494 6.582661 5.244707 7.283213 7.360537 2.282260 3.107784 1.102850 2.479811 2.241180 3.862791 3.857838 1.787393 0.000000 4.512579 5.683668 4.856236 7.008338 5.972031 5.543246 6.075928 7.825144 7.711933 7.001409 7.308356 6.476135 5.992551 8.160980 7.546724 8.834796 8.040996 7.159104 8.513583 9.111406 3.202076 2.384640 2.382929 3.678369 1.104447 2.871832 2.929550 2.930402 2.878400 0.000000 1.8538090 0.5308495 0.4540024 Grimme-D2 -0.0226432435 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 0 forward 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,.3132,-.0049;.1692,1.7076,-.1173;.0631,-.8391,.2518;1.6281,1.8249,.3267;.0646,2.0575,-1.1611;-.453,2.3898,.4885;1.0763,-1.8664,.5118;2.6548,1.0113,-.4857;1.9011,2.8919,.274;1.6968,1.5469,1.3922;2.3859,-1.6142,-.2522;1.2826,-1.8966,1.597;.7059,-2.8737,.2541;3.149,-.3299,.0935;2.2735,.8488,-1.5095;3.5476,1.6453,-.6058;3.0526,-2.4714,-.0579;2.1739,-1.6299,-1.3352;3.2397,-.2417,1.1913;4.1787,-.4751,-.2721;-2.2125,.4617,-.2889;-2.9637,.218,1.0177;-2.7382,-.7998,-.9388;-2.389,1.4153,-.7985;-3.8134,-.3132,-.0665;-3.3245,1.0669,1.6106;-2.4231,-.5318,1.6289;-2.1124,-1.6478,-.5621;-2.8992,-.844,-2.0218;-4.7667,.1053,-.3953; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,.3132,-.0049;.1692,1.7076,-.1173;.0631,-.8391,.2518;1.6281,1.8249,.3267;.0646,2.0575,-1.1612;-.453,2.3898,.4885;1.0763,-1.8664,.5118;2.6548,1.0113,-.4857;1.9011,2.8919,.274;1.6969,1.5469,1.3922;2.3859,-1.6142,-.2522;1.2826,-1.8966,1.597;.7059,-2.8737,.2541;3.149,-.3299,.0934;2.2735,.8488,-1.5095;3.5476,1.6453,-.6058;3.0526,-2.4714,-.0579;2.1739,-1.6299,-1.3352;3.2397,-.2417,1.1914;4.1787,-.4751,-.2721;-2.2125,.4617,-.2889;-2.9637,.218,1.0177;-2.7382,-.7998,-.9388;-2.389,1.4153,-.7985;-3.8134,-.3132,-.0665;-3.3245,1.0669,1.6106;-2.4231,-.5318,1.6289;-2.1124,-1.6478,-.5621;-2.8992,-.844,-2.0218;-4.7667,.1053,-.3954; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226533913 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2995,.3153,-.0017;.2007,1.7164,-.1198;.0988,-.8287,.2499;1.6626,1.8329,.3247;.0983,2.0669,-1.1636;-.4197,2.3993,.4867;1.1101,-1.8599,.5096;2.6898,1.0196,-.4874;1.9342,2.9004,.2711;1.7308,1.555,1.39;2.4206,-1.6059,-.2537;1.3167,-1.8872,1.5948;.7442,-2.8689,.2543;3.1839,-.3216,.0917;2.3086,.8571,-1.5112;3.5824,1.6542,-.6071;3.0878,-2.463,-.0596;2.2091,-1.6215,-1.3368;3.2746,-.2333,1.1896;4.2138,-.4666,-.2739;-2.2111,.4725,-.295;-2.9275,.2233,1.0212;-2.7013,-.7969,-.9406;-2.3596,1.4293,-.8032;-3.7645,-.2938,-.0728;-3.2935,1.0717,1.611;-2.3772,-.5244,1.6277;-2.0607,-1.6364,-.5609;-2.8683,-.8402,-2.0225;-4.7244,.1153,-.3968; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226580691 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2777,.3136,.0025;.1979,1.7167,-.1204;.102,-.8299,.2503;1.6618,1.8333,.3243;.0954,2.0662,-1.1643;-.423,2.398,.487;1.1093,-1.8626,.5094;2.6895,1.0197,-.4873;1.9332,2.9009,.2705;1.7293,1.5552,1.3895;2.42,-1.606,-.2534;1.3162,-1.8875,1.5946;.7455,-2.8724,.2555;3.1836,-.3216,.0918;2.3087,.8572,-1.5112;3.5819,1.6547,-.6065;3.0877,-2.4628,-.0595;2.2088,-1.6215,-1.3366;3.2745,-.2331,1.1897;4.2133,-.4667,-.274;-2.2464,.476,-.2999;-2.9256,.2207,1.0273;-2.698,-.8032,-.9417;-2.3668,1.4358,-.8068;-3.7538,-.2835,-.0768;-3.2965,1.0688,1.6141;-2.3707,-.5248,1.6301;-2.0543,-1.6363,-.5617;-2.8708,-.844,-2.0225;-4.7157,.1209,-.3983; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226563956 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2557,.3149,.006;.1968,1.7174,-.1207;.1083,-.8326,.2513;1.6613,1.8349,.3237;.0913,2.0642,-1.1649;-.4274,2.394,.4879;1.1095,-1.8671,.5099;2.689,1.02,-.4873;1.934,2.9021,.2704;1.7275,1.5564,1.3889;2.4194,-1.6065,-.2532;1.3168,-1.8912,1.5949;.7453,-2.8766,.2554;3.1829,-.3215,.092;2.3089,.8574,-1.5115;3.5814,1.6549,-.6059;3.0881,-2.4625,-.0597;2.2081,-1.6216,-1.3363;3.2743,-.233,1.1898;4.2124,-.4671,-.2742;-2.2823,.4801,-.3055;-2.9233,.2189,1.034;-2.6938,-.8098,-.944;-2.3755,1.4421,-.8113;-3.7479,-.2747,-.0799;-3.2975,1.0668,1.6183;-2.3682,-.5248,1.6344;-2.0595,-1.6423,-.5659;-2.8709,-.8466,-2.024;-4.7089,.129,-.4009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226552191 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2327,.3138,.0101;.1958,1.7185,-.121;.1153,-.8328,.2521;1.6612,1.8371,.3232;.0884,2.0631,-1.1655;-.4308,2.391,.489;1.1099,-1.8721,.5105;2.6885,1.0203,-.4872;1.935,2.9039,.2699;1.7265,1.5582,1.3882;2.419,-1.6073,-.253;1.3175,-1.8963,1.5952;.7447,-2.8805,.2543;3.182,-.3215,.0923;2.3089,.8578,-1.5116;3.5812,1.6548,-.6055;3.0892,-2.4623,-.0605;2.2072,-1.6219,-1.336;3.274,-.2329,1.19;4.2113,-.4672,-.2744;-2.3185,.483,-.3108;-2.9214,.2172,1.0396;-2.691,-.8153,-.9459;-2.3795,1.447,-.8151;-3.7428,-.2658,-.0833;-3.2975,1.0659,1.6214;-2.3659,-.5256,1.6383;-2.0628,-1.6492,-.5682;-2.8704,-.8478,-2.0256;-4.7081,.1302,-.4004; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226494045 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2097,.3143,.0139;.1954,1.7199,-.1213;.1236,-.834,.2534;1.6614,1.8399,.3226;.0849,2.062,-1.1659;-.4347,2.3873,.4903;1.1106,-1.8781,.5111;2.6879,1.0208,-.4871;1.9363,2.9064,.2689;1.7256,1.5611,1.3876;2.4188,-1.6085,-.2528;1.3183,-1.9032,1.5957;.7443,-2.8853,.2528;3.1808,-.3216,.0926;2.3088,.8584,-1.5116;3.5811,1.6546,-.6051;3.0909,-2.4623,-.0617;2.2061,-1.6223,-1.3355;3.2733,-.2329,1.1903;4.21,-.4674,-.2744;-2.3546,.4861,-.3163;-2.9198,.2156,1.0449;-2.6888,-.8205,-.9477;-2.3825,1.4518,-.819;-3.7395,-.2571,-.0868;-3.2983,1.064,1.6252;-2.362,-.526,1.6416;-2.0659,-1.6556,-.5708;-2.871,-.85,-2.027;-4.7102,.1281,-.3981; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226396282 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1859,.3141,.018;.1954,1.7217,-.1214;.1331,-.8346,.2549;1.6621,1.8436,.3219;.0821,2.0613,-1.1663;-.4381,2.3837,.4919;1.1119,-1.8849,.5119;2.6873,1.0214,-.487;1.9384,2.9097,.2675;1.7254,1.5651,1.387;2.4189,-1.6102,-.2525;1.3195,-1.9121,1.5963;.7433,-2.8901,.25;3.1794,-.3216,.093;2.3085,.8591,-1.5116;3.5814,1.654,-.6049;3.0933,-2.4624,-.0634;2.2049,-1.623,-1.335;3.2724,-.2329,1.1907;4.2084,-.4674,-.2743;-2.3897,.4897,-.3221;-2.9187,.2139,1.0494;-2.6877,-.8252,-.9493;-2.3835,1.4562,-.8226;-3.7383,-.2491,-.0903;-3.2987,1.0622,1.6289;-2.3587,-.5268,1.6431;-2.0702,-1.6612,-.5723;-2.8717,-.8521,-2.0282;-4.7183,.1193,-.3929; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226227431 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1615,.3149,.022;.1963,1.724,-.1214;.144,-.8358,.2571;1.6634,1.8486,.321;.0789,2.0608,-1.1666;-.4418,2.3794,.4939;1.1137,-1.893,.5127;2.6868,1.0222,-.4868;1.9413,2.9141,.265;1.7258,1.5712,1.3864;2.4193,-1.6125,-.2522;1.321,-1.9241,1.5969;.7423,-2.8959,.2459;3.1776,-.3218,.0937;2.308,.8602,-1.5115;3.5819,1.6531,-.6047;3.097,-2.4627,-.0657;2.2036,-1.624,-1.3344;3.2707,-.233,1.1913;4.2066,-.4673,-.2737;-2.4231,.4945,-.3285;-2.9183,.2123,1.0526;-2.6879,-.8291,-.9504;-2.3849,1.4611,-.8266;-3.7408,-.2425,-.0933;-3.2998,1.0588,1.6338;-2.3538,-.5278,1.642;-2.0727,-1.6644,-.5722;-2.8739,-.8561,-2.0291;-4.7312,.1051,-.3851; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0225971647 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1368,.3152,.0262;.1981,1.7267,-.1212;.1566,-.8366,.2598;1.6655,1.8551,.3199;.0766,2.0607,-1.1665;-.4447,2.375,.4963;1.1163,-1.9023,.5133;2.6863,1.0232,-.4865;1.9453,2.9199,.261;1.7278,1.58,1.3858;2.4204,-1.6155,-.252;1.3233,-1.9394,1.5974;.7409,-2.9017,.2399;3.1753,-.3221,.0945;2.3073,.8615,-1.5112;3.5831,1.6516,-.605;3.102,-2.4633,-.0686;2.2025,-1.6256,-1.3337;3.2682,-.2332,1.1922;4.2045,-.467,-.2723;-2.4536,.5006,-.3355;-2.9193,.2108,1.0539;-2.6904,-.8315,-.9509;-2.3878,1.4662,-.831;-3.7471,-.2385,-.0954;-3.3013,1.0545,1.639;-2.3492,-.529,1.637;-2.0756,-1.6643,-.5698;-2.8774,-.8614,-2.0294;-4.7499,.0843,-.3744; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0225609775 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1131,.316,.0303;.2012,1.7296,-.1205;.1702,-.8379,.2635;1.6688,1.8632,.3185;.0746,2.0608,-1.1659;-.4467,2.3705,.4991;1.1198,-1.9128,.5138;2.686,1.0245,-.4862;1.9501,2.9274,.2544;1.7317,1.5921,1.3854;2.4222,-1.6194,-.2518;1.3262,-1.958,1.5975;.7396,-2.9081,.2319;3.1726,-.3225,.0957;2.3063,.8632,-1.5107;3.5851,1.6494,-.6056;3.1085,-2.4641,-.072;2.2021,-1.6277,-1.333;3.2643,-.2335,1.1935;4.2024,-.4662,-.2697;-2.4808,.5077,-.3427;-2.9218,.2097,1.0533;-2.6952,-.8324,-.951;-2.3952,1.4722,-.8363;-3.7566,-.2373,-.0963;-3.3046,1.0486,1.6448;-2.3432,-.5297,1.6283;-2.0774,-1.6604,-.5661;-2.8836,-.8685,-2.0292;-4.7691,.0622,-.3629; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0225167800 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0909,.3157,.0347;.2052,1.7322,-.1192;.1847,-.8384,.2678;1.6732,1.8724,.3167;.0742,2.0608,-1.1647;-.4468,2.3669,.5021;1.124,-1.9234,.5135;2.6861,1.0259,-.4859;1.9555,2.9358,.2454;1.7383,1.6072,1.3849;2.425,-1.6238,-.2518;1.3299,-1.9778,1.5968;.7378,-2.9134,.2221;3.1697,-.3229,.0973;2.3054,.8648,-1.51;3.588,1.6466,-.6069;3.116,-2.4653,-.0751;2.2032,-1.6305,-1.3327;3.2591,-.234,1.1953;4.2008,-.4651,-.2654;-2.506,.5143,-.3496;-2.926,.2091,1.0511;-2.7022,-.8321,-.9511;-2.4064,1.4778,-.8416;-3.7672,-.2381,-.0964;-3.3087,1.0437,1.6487;-2.3396,-.5296,1.618;-2.081,-1.6547,-.5623;-2.8918,-.8745,-2.0289;-4.7898,.0383,-.3507; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0224639569 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0709,.3165,.0391;.2103,1.7344,-.1173;.1992,-.8397,.2731;1.6787,1.8825,.3143;.0734,2.0603,-1.1629;-.4464,2.3628,.5055;1.1288,-1.9342,.5127;2.6869,1.0273,-.4856;1.9611,2.9452,.2326;1.747,1.6259,1.3845;2.4287,-1.6285,-.2521;1.3342,-2.0002,1.5954;.737,-2.919,.2108;3.1669,-.3234,.0995;2.3047,.8663,-1.5092;3.5917,1.6433,-.6085;3.1247,-2.4664,-.0779;2.2058,-1.6339,-1.3326;3.252,-.2345,1.1978;4.1997,-.4638,-.2589;-2.5291,.5214,-.3566;-2.9316,.2089,1.0484;-2.7107,-.8312,-.9516;-2.4248,1.4842,-.8481;-3.7792,-.2408,-.0954;-3.3159,1.0378,1.6531;-2.3342,-.5278,1.6069;-2.0832,-1.6473,-.56;-2.9037,-.8814,-2.0286;-4.8066,.0191,-.3404; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0224074881 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0528,.3152,.0447;.2155,1.7361,-.1148;.2138,-.8395,.2788;1.6851,1.8925,.3113;.0746,2.0589,-1.1605;-.4432,2.3604,.5091;1.1339,-1.9439,.5108;2.6885,1.0285,-.4855;1.967,2.9543,.2175;1.7587,1.6462,1.3836;2.4334,-1.6329,-.2526;1.3392,-2.0215,1.5927;.7351,-2.922,.1976;3.1646,-.3238,.1021;2.3048,.8671,-1.5084;3.5964,1.6395,-.6109;3.1335,-2.4676,-.08;2.2106,-1.6372,-1.3333;3.2436,-.235,1.2009;4.1999,-.4621,-.25;-2.5521,.5262,-.3623;-2.9384,.2096,1.0452;-2.7207,-.8296,-.9527;-2.4435,1.4897,-.854;-3.7902,-.2433,-.0945;-3.3227,1.0356,1.6534;-2.3348,-.5248,1.5979;-2.0894,-1.6412,-.5597;-2.9159,-.8842,-2.0289;-4.8293,-.0068,-.3273; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0223444299 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0378,.3168,.0499;.2217,1.7374,-.1117;.227,-.8413,.2849;1.6921,1.9029,.3072;.0724,2.0572,-1.1575;-.4413,2.3565,.5138;1.1394,-1.9541,.5083;2.691,1.0294,-.4854;1.9723,2.964,.1979;1.7709,1.6703,1.3823;2.4387,-1.6372,-.2533;1.3441,-2.0467,1.5892;.736,-2.9271,.1833;3.1626,-.3243,.1057;2.3063,.8674,-1.5079;3.6018,1.6356,-.6127;3.1434,-2.4684,-.0821;2.2165,-1.6404,-1.334;3.2329,-.2353,1.2051;4.2007,-.4605,-.2381;-2.5719,.5337,-.3694;-2.9456,.2104,1.0426;-2.7307,-.8284,-.9543;-2.4743,1.496,-.8615;-3.8038,-.2497,-.0916;-3.335,1.0295,1.6575;-2.3274,-.5193,1.5881;-2.0889,-1.6321,-.5618;-2.934,-.8911,-2.0291;-4.8346,-.0115,-.3232; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0222818239 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0251,.3136,.0572;.2265,1.7376,-.1082;.2391,-.8406,.2908;1.6992,1.9118,.3023;.0739,2.0543,-1.1537;-.4339,2.3559,.5189;1.1444,-1.9615,.5043;2.6944,1.0299,-.4857;1.9779,2.9715,.1745;1.7883,1.6963,1.3804;2.4446,-1.6405,-.2542;1.3493,-2.0701,1.5836;.7343,-2.926,.1646;3.1614,-.3245,.1099;2.309,.8664,-1.5077;3.6085,1.6308,-.6157;3.1528,-2.4688,-.0831;2.2255,-1.6428,-1.3356;3.2196,-.2352,1.2102;4.2039,-.4583,-.2217;-2.5922,.5352,-.3728;-2.9538,.2126,1.0392;-2.742,-.8258,-.9567;-2.4984,1.5004,-.8671;-3.8101,-.2504,-.0914;-3.3436,1.0306,1.6542;-2.3327,-.5137,1.5811;-2.0954,-1.6254,-.5643;-2.9489,-.8904,-2.0301;-4.8719,-.0547,-.3019; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0222275770 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0139,.3152,.0637;.2323,1.7382,-.1045;.25,-.8419,.2964;1.7065,1.9204,.2966;.071,2.051,-1.1503;-.4296,2.3546,.5241;1.1492,-1.97,.4998;2.6984,1.0297,-.4862;1.9821,2.9788,.1522;1.8022,1.7193,1.3768;2.4504,-1.6432,-.2552;1.3525,-2.0918,1.5778;.7349,-2.9291,.1481;3.1605,-.3246,.1152;2.3133,.8642,-1.508;3.6147,1.6269,-.6176;3.1609,-2.4694,-.0837;2.2343,-1.6435,-1.3372;3.2062,-.2346,1.2161;4.207,-.4568,-.2043;-2.61,.5428,-.3795;-2.9606,.2143,1.0375;-2.7507,-.8246,-.959;-2.5243,1.5081,-.8741;-3.8259,-.2609,-.0865;-3.3555,1.0299,1.6533;-2.3296,-.5053,1.5787;-2.097,-1.6195,-.5723;-2.9655,-.8909,-2.0313;-4.8613,-.0451,-.305; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0221591196 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.004,.314,.0728;.2373,1.7379,-.1003;.2596,-.8441,.3025;1.7139,1.9291,.289;.0661,2.0469,-1.1456;-.4231,2.3531,.5311;1.1548,-1.9776,.4941;2.7031,1.0295,-.4872;1.9863,2.9855,.1263;1.8178,1.7447,1.3712;2.4575,-1.6455,-.2563;1.3569,-2.1151,1.5703;.7377,-2.9302,.1302;3.1597,-.3243,.1217;2.3189,.8607,-1.5088;3.6219,1.6225,-.6203;3.1709,-2.4694,-.0853;2.2451,-1.643,-1.339;3.1897,-.2334,1.2231;4.2109,-.4545,-.1825;-2.6298,.5448,-.383;-2.9697,.2166,1.0354;-2.7622,-.8226,-.9622;-2.5625,1.5086,-.8783;-3.8304,-.2614,-.0858;-3.3703,1.0268,1.655;-2.3257,-.4972,1.5714;-2.0951,-1.61,-.5768;-2.9849,-.8948,-2.0324;-4.8864,-.0679,-.2927; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0221040110 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0073,.3127,.0826;.2427,1.7378,-.0963;.2715,-.8436,.3078;1.7218,1.936,.2818;.0641,2.0414,-1.1419;-.4154,2.3539,.536;1.1601,-1.9846,.4885;2.7086,1.029,-.4886;1.9914,2.9907,.1092;1.8309,1.7609,1.365;2.4642,-1.647,-.2575;1.3611,-2.131,1.5635;.7375,-2.9311,.1152;3.16,-.324,.1282;2.3245,.8565,-1.5096;3.6288,1.619,-.6237;3.1786,-2.4698,-.0871;2.2541,-1.6409,-1.3406;3.179,-.2322,1.2293;4.2141,-.4528,-.1658;-2.6473,.5506,-.3883;-2.9781,.2197,1.0319;-2.7728,-.8194,-.9649;-2.5776,1.5184,-.8859;-3.847,-.2719,-.0815;-3.3782,1.0301,1.6508;-2.3332,-.4887,1.5688;-2.106,-1.6055,-.5845;-2.9961,-.8908,-2.0345;-4.8974,-.0806,-.2866; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0220340896 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0166,.3138,.0933;.2484,1.7367,-.0918;.2791,-.8478,.3135;1.7296,1.9431,.2739;.0609,2.0342,-1.1375;-.4069,2.3546,.5421;1.1664,-1.991,.4825;2.7141,1.0282,-.4902;1.9959,2.9967,.0817;1.8488,1.7853,1.3594;2.4719,-1.6479,-.2587;1.3665,-2.1531,1.5559;.7418,-2.9317,.0964;3.1605,-.3232,.1349;2.3308,.8512,-1.5108;3.6365,1.6145,-.6278;3.1889,-2.4689,-.0895;2.266,-1.638,-1.3426;3.1626,-.2299,1.2365;4.2196,-.45,-.1425;-2.67,.5523,-.3919;-2.9878,.2215,1.0312;-2.784,-.8186,-.9682;-2.6151,1.5161,-.8885;-3.8523,-.2717,-.0813;-3.3936,1.0295,1.6502;-2.3305,-.4818,1.5643;-2.1062,-1.5994,-.5898;-3.0157,-.8915,-2.0367;-4.9083,-.0922,-.2799; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0219765639 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0241,.3114,.1038;.2541,1.7365,-.0877;.2903,-.8467,.3186;1.7376,1.949,.2661;.0569,2.0285,-1.1333;-.3996,2.3546,.5481;1.1718,-1.9973,.4766;2.7202,1.0269,-.4918;2.0003,2.9998,.062;1.8622,1.8032,1.352;2.4789,-1.6486,-.2598;1.3704,-2.171,1.548;.7446,-2.9323,.0805;3.1614,-.3228,.1418;2.3368,.8459,-1.5117;3.6436,1.6107,-.6315;3.1969,-2.4686,-.0915;2.2757,-1.635,-1.3441;3.1487,-.2283,1.2429;4.2238,-.4483,-.1219;-2.6822,.5594,-.3974;-2.9968,.2246,1.0268;-2.7954,-.8142,-.9706;-2.6382,1.526,-.8962;-3.8691,-.2827,-.0768;-3.4059,1.0276,1.6506;-2.3321,-.4728,1.5573;-2.1111,-1.5899,-.596;-3.0315,-.8931,-2.0377;-4.9276,-.1132,-.269; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0219134793 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0335,.3111,.1153;.2583,1.7346,-.0831;.2975,-.8501,.3234;1.745,1.9544,.2579;.0547,2.0211,-1.1284;-.3893,2.3568,.5537;1.178,-2.0023,.4702;2.7259,1.0257,-.4941;2.0039,3.0037,.0349;1.8807,1.8257,1.3456;2.487,-1.6484,-.2611;1.3755,-2.1894,1.5397;.7481,-2.931,.061;3.1627,-.3214,.1488;2.3433,.839,-1.5132;3.6511,1.6064,-.6371;3.2063,-2.4675,-.093;2.2888,-1.6312,-1.3463;3.1322,-.2253,1.2499;4.2302,-.445,-.097;-2.7089,.5582,-.399;-3.0059,.2266,1.027;-2.8052,-.8143,-.9741;-2.6585,1.5259,-.8976;-3.8729,-.2804,-.0778;-3.4177,1.0314,1.6449;-2.3412,-.4652,1.5588;-2.1188,-1.5876,-.6043;-3.0465,-.8883,-2.0397;-4.9296,-.1137,-.2687; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0218572112 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0377,.3116,.1245;.265,1.7341,-.0783;.3038,-.8527,.3276;1.7525,1.9597,.2497;.0499,2.0141,-1.1237;-.381,2.3571,.5606;1.1831,-2.008,.4638;2.7314,1.0239,-.4957;2.0072,3.0056,.0092;1.8962,1.8476,1.3373;2.4942,-1.6483,-.2617;1.379,-2.2105,1.5308;.7535,-2.931,.0428;3.1632,-.3205,.1564;2.3487,.8316,-1.5139;3.6574,1.602,-.6422;3.2156,-2.4658,-.0949;2.3003,-1.6267,-1.3476;3.1146,-.2223,1.2563;4.2343,-.4418,-.0716;-2.7131,.5673,-.4048;-3.0153,.2292,1.0232;-2.8161,-.8096,-.9759;-2.6975,1.5304,-.9037;-3.8885,-.2919,-.0727;-3.4331,1.0287,1.6464;-2.3347,-.4573,1.552;-2.116,-1.5773,-.6084;-3.0639,-.8904,-2.0406;-4.9535,-.1399,-.2552; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0217999227 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0466,.3077,.1356;.2679,1.7326,-.0742;.3143,-.8514,.3322;1.7596,1.9643,.2409;.0451,2.0094,-1.1184;-.373,2.3571,.5676;1.1883,-2.0129,.4568;2.7372,1.0221,-.498;2.01,3.0076,-.0115;1.91,1.8649,1.3288;2.5017,-1.6481,-.2625;1.3814,-2.226,1.5219;.7556,-2.9299,.0256;3.1641,-.3194,.1641;2.354,.8246,-1.5148;3.6642,1.5979,-.6475;3.2229,-2.4654,-.0954;2.3115,-1.6232,-1.349;3.0996,-.22,1.263;4.2384,-.4396,-.049;-2.7399,.5669,-.4063;-3.0233,.2315,1.0227;-2.8245,-.8087,-.9791;-2.7135,1.5348,-.9069;-3.8934,-.2911,-.0731;-3.4434,1.0284,1.6464;-2.3414,-.4503,1.5482;-2.1229,-1.571,-.6147;-3.0759,-.8901,-2.0421;-4.9544,-.1403,-.255; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0217362346 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0539,.3105,.1469;.2749,1.7309,-.0684;.3175,-.8596,.3349;1.7673,1.9696,.2317;.0409,2.0018,-1.1121;-.3618,2.3584,.5749;1.1947,-2.0179,.45;2.7427,1.0203,-.5007;2.0135,3.0106,-.0399;1.9277,1.8871,1.3203;2.5105,-1.6473,-.2628;1.3852,-2.2434,1.5129;.7619,-2.9292,.0074;3.1652,-.3174,.1721;2.3594,.8158,-1.5162;3.671,1.5932,-.6547;3.2335,-2.4633,-.0958;2.3256,-1.6185,-1.35;3.0829,-.2156,1.2694;4.2431,-.4351,-.0233;-2.7521,.5733,-.4106;-3.0336,.2343,1.0201;-2.8352,-.8049,-.9812;-2.7428,1.5391,-.9108;-3.9057,-.2991,-.0701;-3.4566,1.0301,1.6429;-2.3463,-.4417,1.5465;-2.1245,-1.5634,-.6196;-3.0896,-.888,-2.0435;-4.9716,-.1586,-.2469; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0216781919 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0608,.3048,.1574;.2786,1.7296,-.064;.3308,-.8545,.3407;1.7745,1.9734,.2232;.0372,1.9945,-1.1069;-.354,2.3588,.5814;1.2001,-2.0235,.4427;2.7483,1.0181,-.503;2.0158,3.0107,-.0593;1.9416,1.9028,1.3106;2.5185,-1.6473,-.2631;1.3889,-2.2627,1.5037;.765,-2.9283,-.0115;3.1661,-.3164,.1795;2.3637,.808,-1.5168;3.6769,1.589,-.6609;3.2423,-2.4621,-.0955;2.3382,-1.6152,-1.351;3.0684,-.2127,1.2751;4.2464,-.432,-.0015;-2.7729,.5752,-.4134;-3.0433,.2366,1.0185;-2.8447,-.8023,-.9841;-2.7705,1.5401,-.9138;-3.9149,-.3011,-.0692;-3.4708,1.0295,1.6429;-2.3447,-.4341,1.5415;-2.13,-1.5563,-.6262;-3.1036,-.8857,-2.0455;-4.9803,-.1655,-.2432; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0216114867 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.069,.3081,.1692;.285,1.7278,-.0584;.3331,-.8654,.3414;1.7817,1.9782,.2141;.0317,1.9884,-1.1002;-.344,2.3587,.5894;1.207,-2.0277,.4365;2.7534,1.0164,-.5061;2.019,3.0133,-.0859;1.9582,1.9239,1.302;2.5279,-1.6466,-.2627;1.3923,-2.277,1.4942;.7731,-2.9274,-.0271;3.1674,-.314,.187;2.3679,.7993,-1.5181;3.6833,1.5842,-.6689;3.2531,-2.4599,-.0938;2.3532,-1.6125,-1.3513;3.0508,-.2083,1.2813;4.2516,-.4274,.0246;-2.7892,.5809,-.4163;-3.0531,.2397,1.0167;-2.8548,-.7992,-.9864;-2.7948,1.5487,-.9185;-3.9242,-.3066,-.0675;-3.4855,1.0281,1.6433;-2.3533,-.4256,1.5373;-2.1291,-1.5459,-.6297;-3.1187,-.8877,-2.0463;-4.9928,-.1806,-.2372; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226338476 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3438,.3276,-.0116;.2082,1.7154,-.1182;.0978,-.8329,.2503;1.664,1.8335,.3252;.1013,2.0647,-1.1621;-.4159,2.3968,.4868;1.1128,-1.8563,.5105;2.6901,1.0196,-.4875;1.9383,2.8999,.2733;1.7332,1.5553,1.3909;2.4216,-1.606,-.2542;1.3189,-1.8895,1.5956;.738,-2.8619,.2504;3.1844,-.3216,.0917;2.3087,.8571,-1.5113;3.5831,1.6529,-.608;3.0878,-2.4632,-.0596;2.2092,-1.6217,-1.337;3.2751,-.2335,1.1896;4.214,-.4669,-.2737;-2.1435,.4674,-.2863;-2.9296,.2292,1.0108;-2.7047,-.7862,-.9403;-2.3481,1.4179,-.7972;-3.792,-.316,-.0637;-3.2852,1.0787,1.6066;-2.3987,-.5225,1.6267;-2.0937,-1.6426,-.5666;-2.8597,-.8312,-2.0246;-4.7386,.1118,-.3974; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226267200 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3663,.333,-.0164;.2115,1.7148,-.1174;.0968,-.834,.2503;1.6647,1.8336,.3255;.1031,2.0639,-1.1614;-.4135,2.3961,.4868;1.114,-1.8543,.5109;2.6904,1.0196,-.4876;1.9398,2.8995,.2742;1.7347,1.5555,1.3913;2.4222,-1.606,-.2545;1.3199,-1.8904,1.596;.7349,-2.8581,.2484;3.1846,-.3216,.0917;2.3088,.8571,-1.5114;3.5836,1.6524,-.6085;3.0878,-2.4634,-.0597;2.2093,-1.6218,-1.3371;3.2753,-.2337,1.1896;4.2142,-.467,-.2737;-2.11,.4643,-.2817;-2.9304,.2321,1.0051;-2.7062,-.7805,-.9398;-2.338,1.4114,-.7935;-3.8051,-.327,-.0591;-3.2807,1.0825,1.6036;-2.4102,-.5216,1.6269;-2.1123,-1.6476,-.5703;-2.8553,-.8258,-2.0255;-4.7456,.1101,-.3975; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226231900 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3891,.3373,-.0209;.2142,1.7139,-.1167;.0947,-.8337,.25;1.6656,1.8331,.3259;.1056,2.0636,-1.1605;-.4104,2.3964,.4867;1.1152,-1.8517,.5112;2.6907,1.0195,-.4876;1.9405,2.899,.2748;1.7365,1.5555,1.3919;2.4228,-1.6059,-.2548;1.3209,-1.8907,1.5962;.732,-2.8538,.2465;3.185,-.3216,.0917;2.3088,.8572,-1.5114;3.5841,1.6518,-.6091;3.0878,-2.4636,-.0597;2.2095,-1.622,-1.3373;3.2756,-.2339,1.1895;4.2145,-.467,-.2736;-2.0768,.4604,-.2768;-2.9308,.2349,.9987;-2.7074,-.7743,-.9389;-2.322,1.4041,-.7889;-3.8174,-.3378,-.0545;-3.2758,1.087,1.599;-2.423,-.5204,1.6281;-2.1318,-1.6539,-.5747;-2.8508,-.8186,-2.026;-4.7527,.1079,-.3972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226244672 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4116,.3405,-.025;.2162,1.7127,-.116;.0916,-.8322,.2493;1.6664,1.832,.3265;.1088,2.0638,-1.1597;-.4066,2.3978,.4864;1.1162,-1.8482,.5113;2.6912,1.0194,-.4877;1.9403,2.8981,.275;1.7388,1.5552,1.3926;2.4236,-1.6057,-.2552;1.3217,-1.89,1.5963;.7292,-2.8488,.2448;3.1855,-.3216,.0916;2.3089,.8572,-1.5113;3.5847,1.6514,-.6097;3.0877,-2.4639,-.0596;2.2099,-1.622,-1.3375;3.2759,-.234,1.1894;4.2151,-.4669,-.2734;-2.0442,.4554,-.2715;-2.9308,.2377,.9917;-2.7083,-.7676,-.9375;-2.3005,1.3965,-.7838;-3.8289,-.3485,-.0498;-3.2705,1.0927,1.5922;-2.4371,-.5188,1.6304;-2.1525,-1.6612,-.5804;-2.8463,-.8088,-2.0261;-4.7603,.1044,-.396; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226328218 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4327,.3426,-.0284;.2173,1.7109,-.1154;.0872,-.8297,.2484;1.6673,1.83,.3273;.1129,2.0639,-1.1588;-.402,2.4002,.486;1.1167,-1.8433,.5111;2.692,1.0191,-.4879;1.9393,2.8965,.2751;1.7417,1.5543,1.3936;2.4245,-1.6053,-.2556;1.3221,-1.8875,1.5961;.7266,-2.8425,.2432;3.1864,-.3217,.0913;2.3091,.8572,-1.5113;3.5854,1.6511,-.6104;3.0872,-2.4643,-.0591;2.2107,-1.622,-1.3379;3.2763,-.2342,1.1893;4.2162,-.4668,-.2732;-2.0127,.4489,-.2656;-2.9304,.2409,.9837;-2.709,-.7603,-.9357;-2.2726,1.3884,-.7784;-3.8398,-.3592,-.045;-3.2644,1.1006,1.5816;-2.4532,-.5158,1.6344;-2.1757,-1.6702,-.5887;-2.8417,-.7948,-2.0259;-4.7696,.0975,-.3928; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226528238 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4497,.3435,-.0301;.2176,1.7083,-.1146;.0813,-.8265,.2473;1.6681,1.8263,.3284;.1181,2.0629,-1.158;-.3967,2.4034,.4852;1.1166,-1.8354,.5104;2.6933,1.0186,-.4881;1.9373,2.8933,.2753;1.7454,1.5519,1.395;2.4255,-1.6041,-.2562;1.3219,-1.8808,1.5954;.7238,-2.8336,.2424;3.1883,-.3217,.0909;2.3096,.8569,-1.5113;3.5862,1.6512,-.6111;3.0856,-2.4647,-.0577;2.2126,-1.6218,-1.3387;3.2772,-.2345,1.1888;4.2184,-.4666,-.2729;-1.9845,.44,-.2594;-2.9295,.2452,.9743;-2.7098,-.7518,-.9339;-2.2382,1.3795,-.773;-3.8503,-.3706,-.0398;-3.2571,1.1137,1.5642;-2.4724,-.5096,1.6418;-2.2026,-1.6818,-.6023;-2.8373,-.7724,-2.0257;-4.784,.0815,-.385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226857761 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4553,.3431,-.0281;.2179,1.7041,-.1131;.0741,-.8249,.2462;1.6689,1.8192,.3305;.1241,2.0582,-1.1572;-.3915,2.4056,.4841;1.1162,-1.8231,.5091;2.6958,1.0173,-.4886;1.9352,2.887,.2783;1.7492,1.5443,1.3968;2.4266,-1.6008,-.2573;1.3218,-1.8653,1.5942;.7227,-2.8218,.2449;3.1927,-.3217,.0896;2.3115,.8558,-1.5115;3.587,1.6524,-.6117;3.0812,-2.4646,-.0541;2.2163,-1.6208,-1.3402;3.2807,-.2347,1.1877;4.223,-.4668,-.2734;-1.9679,.4295,-.2541;-2.9297,.2526,.9645;-2.7123,-.7431,-.9345;-2.2067,1.3701,-.7704;-3.859,-.3827,-.0338;-3.2515,1.1371,1.5349;-2.4939,-.4932,1.6564;-2.2303,-1.6951,-.6282;-2.8373,-.737,-2.0276;-4.811,.042,-.3658; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226935653 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4647,.3439,-.0264;.2204,1.6996,-.1108;.0668,-.8283,.2447;1.6703,1.8103,.334;.1254,2.0511,-1.156;-.3907,2.4032,.4832;1.118,-1.8124,.5097;2.6998,1.0151,-.4886;1.9356,2.8785,.2891;1.7475,1.5281,1.3984;2.4277,-1.597,-.2585;1.3248,-1.8416,1.5949;.7329,-2.8189,.26;3.1995,-.3225,.0876;2.3156,.8537,-1.5116;3.5878,1.6549,-.6102;3.0764,-2.4642,-.0518;2.2185,-1.6183,-1.3417;3.2892,-.2361,1.1855;4.2288,-.4691,-.2777;-1.9565,.4299,-.2546;-2.9328,.2633,.9579;-2.7165,-.7363,-.9389;-2.2282,1.3683,-.7748;-3.8615,-.397,-.0262;-3.2682,1.1516,1.514;-2.4845,-.4604,1.6648;-2.2078,-1.6777,-.6552;-2.8593,-.7217,-2.0292;-4.8389,-.0175,-.3378; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0227069999 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.453,.3406,-.0238;.2207,1.6973,-.1099;.0644,-.8278,.2436;1.6714,1.8052,.3365;.1328,2.0475,-1.1553;-.3843,2.4044,.4841;1.1193,-1.8067,.5111;2.7021,1.0148,-.4887;1.9382,2.8729,.3013;1.7497,1.5141,1.3991;2.4287,-1.5947,-.2592;1.3313,-1.8244,1.5961;.7339,-2.8131,.2694;3.2038,-.3223,.0858;2.3187,.853,-1.5118;3.5893,1.656,-.6103;3.0745,-2.4637,-.0518;2.2197,-1.6159,-1.3425;3.2989,-.2371,1.1833;4.2324,-.4702,-.2832;-1.9753,.4274,-.2559;-2.9353,.2689,.9555;-2.7187,-.7334,-.9419;-2.1822,1.3688,-.7747;-3.8577,-.3998,-.0239;-3.2701,1.176,1.4848;-2.5034,-.4407,1.6859;-2.2328,-1.6994,-.6839;-2.8647,-.688,-2.033;-4.8755,-.0883,-.3048; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226936504 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4685,.3413,-.0249;.2234,1.6944,-.1085;.0619,-.8315,.243;1.6727,1.7992,.3402;.1353,2.0464,-1.1542;-.3836,2.4023,.4844;1.1228,-1.8016,.5143;2.7051,1.0145,-.4886;1.9397,2.8678,.3132;1.7477,1.5016,1.4007;2.4298,-1.5925,-.2599;1.337,-1.8145,1.5989;.7405,-2.8135,.2816;3.2092,-.3223,.0828;2.3203,.8542,-1.5115;3.5901,1.6585,-.6098;3.0751,-2.4624,-.0551;2.217,-1.6133,-1.3423;3.3093,-.2374,1.1799;4.2349,-.471,-.2924;-1.9568,.4287,-.2556;-2.9414,.2797,.9511;-2.725,-.7284,-.9478;-2.193,1.371,-.7809;-3.86,-.4111,-.0179;-3.2835,1.1886,1.4703;-2.5091,-.4176,1.6959;-2.2354,-1.6947,-.7041;-2.8771,-.6746,-2.0369;-4.8932,-.149,-.2745; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226860713 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4581,.3403,-.0236;.2254,1.6915,-.1067;.0576,-.8342,.2419;1.6748,1.7914,.3454;.1394,2.044,-1.1518;-.3811,2.3992,.4858;1.1261,-1.7964,.5188;2.7091,1.014,-.488;1.9416,2.8598,.3289;1.7464,1.4838,1.4038;2.4311,-1.5899,-.2606;1.3429,-1.7975,1.6032;.7509,-2.8124,.2979;3.2166,-.3229,.0785;2.3235,.856,-1.5109;3.5918,1.6616,-.6078;3.0742,-2.4622,-.0586;2.2134,-1.6101,-1.3421;3.3254,-.2393,1.1748;4.2392,-.4733,-.3054;-1.9746,.4321,-.2613;-2.9462,.29,.948;-2.729,-.7242,-.953;-2.2133,1.3702,-.7862;-3.8583,-.4204,-.0126;-3.3011,1.2043,1.451;-2.5066,-.3873,1.7043;-2.2227,-1.6834,-.7251;-2.8959,-.6634,-2.0397;-4.911,-.2183,-.2403; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226832239 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4759,.3386,-.0275;.2271,1.6873,-.1043;.0522,-.836,.2402;1.6757,1.7828,.3512;.145,2.0439,-1.1489;-.3771,2.3977,.4885;1.1292,-1.7886,.5239;2.7128,1.0142,-.4871;1.9422,2.8516,.3446;1.7461,1.4665,1.4068;2.4319,-1.5874,-.2612;1.3487,-1.778,1.6077;.7573,-2.809,.3143;3.2241,-.3234,.0727;2.3272,.859,-1.5105;3.5934,1.6651,-.6044;3.0726,-2.462,-.0606;2.2099,-1.6083,-1.3418;3.3425,-.2418,1.1683;4.2429,-.4755,-.3202;-1.9664,.4353,-.2634;-2.9512,.2988,.9431;-2.733,-.7205,-.9555;-2.188,1.3769,-.7901;-3.8545,-.428,-.0079;-3.3136,1.2163,1.4338;-2.5082,-.3639,1.7118;-2.2196,-1.6822,-.7415;-2.9095,-.6543,-2.0403;-4.9259,-.2909,-.2046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226946568 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4693,.3368,-.0266;.2287,1.6831,-.1012;.0483,-.8393,.2389;1.677,1.7729,.3585;.1503,2.0418,-1.145;-.3745,2.393,.4922;1.1326,-1.7807,.5302;2.717,1.0149,-.4862;1.9428,2.842,.3648;1.7447,1.4452,1.411;2.4324,-1.5844,-.262;1.3561,-1.7555,1.6131;.7642,-2.805,.3347;3.2329,-.3239,.0648;2.3313,.8648,-1.5103;3.5948,1.6702,-.5997;3.0705,-2.4609,-.0622;2.2052,-1.6073,-1.3415;3.3641,-.2441,1.1592;4.2466,-.4778,-.341;-1.9753,.4398,-.2703;-2.9565,.3117,.9374;-2.7381,-.7163,-.9603;-2.1979,1.3797,-.8016;-3.8581,-.4427,-.0003;-3.3267,1.235,1.4133;-2.5136,-.3354,1.7215;-2.2247,-1.6805,-.7577;-2.921,-.6419,-2.0445;-4.9242,-.34,-.1783; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0226810445 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4795,.3358,-.0297;.2305,1.6795,-.098;.0424,-.8407,.2373;1.6781,1.7647,.3647;.1552,2.0416,-1.1409;-.3717,2.3903,.4959;1.135,-1.7733,.5351;2.7202,1.0154,-.485;1.9434,2.8334,.381;1.7444,1.428,1.4142;2.4328,-1.5826,-.2621;1.3606,-1.7374,1.6169;.7706,-2.8005,.3508;3.2394,-.3246,.0582;2.3341,.8702,-1.5096;3.5961,1.6739,-.5951;3.0689,-2.4607,-.0628;2.2012,-1.6074,-1.3407;3.3819,-.2466,1.1511;4.2483,-.4798,-.3584;-1.9744,.4435,-.2749;-2.9612,.3176,.9331;-2.7424,-.7158,-.9612;-2.1902,1.3822,-.8093;-3.8483,-.4422,.0015;-3.3375,1.2435,1.3969;-2.5126,-.3156,1.7209;-2.2193,-1.6745,-.7645;-2.9329,-.6398,-2.0432;-4.9577,-.4377,-.129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0227092159 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4822,.3362,-.0325;.2322,1.6775,-.0953;.0392,-.8417,.2347;1.679,1.7561,.3719;.1607,2.0438,-1.137;-.3688,2.388,.5003;1.1368,-1.7659,.5409;2.7234,1.0161,-.4835;1.946,2.8246,.407;1.7408,1.4017,1.4169;2.4317,-1.581,-.2627;1.3671,-1.7087,1.6221;.778,-2.7998,.3771;3.2458,-.326,.0509;2.3389,.8764,-1.5094;3.5978,1.6777,-.5881;3.0655,-2.461,-.0645;2.1951,-1.6069,-1.3401;3.4069,-.251,1.1419;4.248,-.4837,-.3829;-1.9779,.4458,-.2796;-2.963,.3291,.9285;-2.7432,-.713,-.9652;-2.1845,1.3852,-.8166;-3.8546,-.4594,.0097;-3.3533,1.2603,1.3755;-2.51,-.2847,1.735;-2.2102,-1.6724,-.7844;-2.9499,-.6338,-2.0454;-4.9224,-.4525,-.1166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0227117358 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4821,.334,-.0332;.2316,1.6744,-.0922;.035,-.844,.2332;1.6781,1.7467,.3795;.1638,2.0456,-1.1324;-.368,2.3843,.5053;1.1391,-1.7582,.5478;2.7251,1.0174,-.4823;1.9456,2.814,.4306;1.7361,1.3788,1.4196;2.4306,-1.5792,-.2634;1.3732,-1.684,1.6267;.7829,-2.7943,.401;3.2517,-.3267,.0416;2.3408,.8842,-1.5092;3.5976,1.6822,-.582;3.0626,-2.4608,-.0663;2.1877,-1.6079,-1.3394;3.4275,-.2546,1.1301;4.247,-.4858,-.4065;-1.9802,.4488,-.2854;-2.9674,.3363,.9243;-2.7473,-.7142,-.9666;-2.1907,1.3854,-.8267;-3.8444,-.4583,.0109;-3.3625,1.2711,1.3566;-2.5146,-.2612,1.7404;-2.213,-1.6739,-.7945;-2.9583,-.6283,-2.0455;-4.9434,-.531,-.0765; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0227268874 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4887,.335,-.0384;.2352,1.6717,-.0865;.0307,-.8438,.2313;1.6802,1.7355,.3901;.171,2.0483,-1.1251;-.365,2.3806,.5117;1.142,-1.7475,.5557;2.7287,1.0179,-.4807;1.947,2.802,.4492;1.7368,1.3603,1.4267;2.4298,-1.5772,-.2644;1.3781,-1.6651,1.6325;.7888,-2.7857,.4185;3.2598,-.3283,.0308;2.3402,.8914,-1.507;3.5982,1.6866,-.579;3.0593,-2.4606,-.0675;2.1799,-1.6098,-1.3387;3.4437,-.2584,1.1179;4.2506,-.4883,-.4251;-1.9827,.4521,-.2934;-2.9684,.3478,.9163;-2.7491,-.713,-.9674;-2.189,1.3866,-.8391;-3.8507,-.4726,.0185;-3.3663,1.2826,1.3429;-2.5139,-.2403,1.7356;-2.2132,-1.6693,-.7964;-2.963,-.6314,-2.0448;-4.9335,-.5715,-.0526; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0227540058 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4913,.3327,-.0396;.2334,1.6682,-.0809;.0248,-.8464,.2289;1.679,1.7243,.3992;.1749,2.0517,-1.1172;-.3637,2.3766,.5211;1.1445,-1.7373,.5627;2.7291,1.0191,-.4798;1.9473,2.7904,.4783;1.7335,1.3303,1.4305;2.4282,-1.5747,-.2654;1.3867,-1.6311,1.6384;.7977,-2.7819,.4484;3.2658,-.3289,.02;2.3393,.8985,-1.506;3.5961,1.6919,-.5742;3.0555,-2.4598,-.0697;2.1713,-1.6095,-1.3379;3.4702,-.2625,1.1047;4.2488,-.4906,-.4554;-1.9846,.4526,-.3001;-2.9739,.3557,.9128;-2.7528,-.7185,-.9689;-2.1853,1.3848,-.8519;-3.8368,-.4684,.0194;-3.3833,1.3006,1.3172;-2.5145,-.2128,1.7499;-2.2061,-1.6742,-.8059;-2.9807,-.6339,-2.0456;-4.9218,-.6192,-.0212; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0227713587 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4928,.3339,-.0434;.2361,1.6664,-.0746;.0241,-.8462,.2272;1.6802,1.715,.4084;.1772,2.0554,-1.1087;-.3623,2.3711,.5303;1.1464,-1.7292,.5699;2.7302,1.0192,-.4785;1.9489,2.7792,.4988;1.7319,1.311,1.4346;2.4266,-1.5736,-.2663;1.3905,-1.6121,1.6419;.8006,-2.7737,.4671;3.2709,-.3305,.0106;2.3372,.9041,-1.5044;3.5948,1.6948,-.5713;3.0521,-2.4601,-.0711;2.1637,-1.6109,-1.3372;3.4862,-.2663,1.0925;4.2473,-.4926,-.4751;-1.9858,.4574,-.3085;-2.9719,.3686,.9025;-2.7524,-.7157,-.9693;-2.1843,1.387,-.8653;-3.8469,-.4838,.027;-3.3824,1.3046,1.3093;-2.5132,-.1936,1.7371;-2.2087,-1.6715,-.8061;-2.9816,-.6399,-2.0445;-4.9238,-.6759,.0123; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0228018630 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4985,.3325,-.0465;.2354,1.6646,-.0672;.0183,-.8471,.2249;1.6797,1.7036,.4192;.1819,2.0647,-1.0978;-.3601,2.3671,.5436;1.1494,-1.7186,.5772;2.7301,1.0203,-.4779;1.9508,2.7659,.529;1.7295,1.2817,1.4394;2.4249,-1.5718,-.2678;1.3986,-1.5807,1.6471;.8084,-2.7678,.4961;3.2766,-.3313,-.0015;2.3336,.9121,-1.5032;3.5924,1.6996,-.5686;3.0484,-2.4602,-.074;2.1538,-1.6127,-1.3368;3.5101,-.2708,1.0773;4.2453,-.4944,-.5041;-1.9879,.4563,-.3161;-2.9763,.3759,.8986;-2.755,-.7244,-.9685;-2.1824,1.3823,-.8808;-3.8351,-.4793,.027;-3.3926,1.327,1.2826;-2.5114,-.1689,1.7459;-2.2034,-1.6723,-.8024;-2.988,-.6485,-2.0439;-4.9022,-.7039,.0332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0228289337 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.498,.3328,-.0488;.2356,1.6628,-.0579;.0172,-.8479,.2225;1.6797,1.6933,.4294;.1825,2.0698,-1.0853;-.3603,2.361,.5573;1.1516,-1.7095,.5845;2.7284,1.0202,-.4773;1.9516,2.753,.5509;1.7286,1.2607,1.4435;2.423,-1.5708,-.2688;1.4041,-1.5568,1.6503;.8143,-2.7598,.5184;3.2805,-.3326,-.0126;2.3266,.9168,-1.5009;3.5879,1.7027,-.5682;3.0451,-2.4599,-.0747;2.1459,-1.6151,-1.3358;3.5265,-.2744,1.063;4.2419,-.4954,-.5267;-1.9877,.459,-.3255;-2.9758,.3899,.8881;-2.7545,-.7249,-.9686;-2.1806,1.3812,-.8963;-3.838,-.4876,.0327;-3.3975,1.3349,1.2674;-2.5128,-.1429,1.7444;-2.2011,-1.6795,-.8083;-2.997,-.6567,-2.043;-4.8998,-.7643,.0714; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0228683720 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5021,.3321,-.0525;.2349,1.6617,-.0478;.0142,-.8482,.2203;1.6791,1.682,.4415;.1836,2.081,-1.0707;-.3593,2.3544,.5754;1.155,-1.6992,.5928;2.7259,1.0209,-.4776;1.954,2.7405,.5842;1.7259,1.2294,1.4492;2.4213,-1.5699,-.2702;1.4128,-1.5252,1.6559;.8207,-2.7533,.5485;3.2855,-.3334,-.0261;2.3178,.9229,-1.4994;3.5823,1.7073,-.5694;3.0421,-2.4599,-.0763;2.1361,-1.6188,-1.3352;3.5523,-.2782,1.0463;4.2382,-.4965,-.5603;-1.989,.459,-.3346;-2.9768,.3993,.8811;-2.7549,-.7334,-.966;-2.1772,1.3765,-.9145;-3.8342,-.4871,.0337;-3.4007,1.3499,1.2479;-2.5116,-.1241,1.7361;-2.2007,-1.6779,-.7938;-2.9964,-.674,-2.0398;-4.8766,-.7703,.082; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0228924207 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5031,.332,-.0541;.2345,1.6606,-.0378;.0129,-.8489,.2178;1.679,1.673,.4504;.1834,2.0904,-1.056;-.3586,2.3474,.5932;1.1568,-1.6916,.5972;2.723,1.0206,-.4773;1.9563,2.7263,.6037;1.726,1.211,1.4512;2.4198,-1.5694,-.2714;1.4165,-1.5057,1.6551;.8259,-2.744,.5659;3.2876,-.3342,-.036;2.308,.9264,-1.4965;3.5764,1.7103,-.5715;3.0396,-2.4602,-.0778;2.1285,-1.6213,-1.3342;3.5647,-.281,1.0312;4.2325,-.496,-.579;-1.9883,.4589,-.3416;-2.9788,.4107,.8721;-2.753,-.7373,-.9646;-2.1734,1.3722,-.9296;-3.8309,-.4872,.0349;-3.4085,1.3711,1.2187;-2.5128,-.0932,1.7497;-2.1949,-1.6829,-.7881;-2.9949,-.687,-2.0395;-4.8797,-.8419,.1292; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0229332332 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.503,.3323,-.0557;.2338,1.6607,-.0274;.0118,-.8497,.2143;1.6791,1.6644,.4596;.1806,2.1025,-1.0401;-.3574,2.3399,.6139;1.1593,-1.6841,.6028;2.7199,1.0204,-.4776;1.9593,2.7159,.6293;1.7253,1.1871,1.4544;2.4182,-1.5694,-.2728;1.424,-1.4758,1.6584;.8316,-2.7409,.5935;3.2899,-.3352,-.0461;2.2986,.9293,-1.4946;3.5708,1.7128,-.5738;3.0372,-2.4606,-.0788;2.1216,-1.6246,-1.334;3.5838,-.2848,1.0183;4.2272,-.4968,-.6052;-1.9877,.4601,-.3501;-2.9803,.4249,.864;-2.7514,-.7422,-.9634;-2.1715,1.3673,-.9482;-3.8321,-.4962,.0404;-3.4156,1.3816,1.1994;-2.5159,-.0647,1.7423;-2.1897,-1.69,-.7904;-3.0026,-.6959,-2.0381;-4.8499,-.8436,.1346; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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 -0.0229545749 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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5066,.3312,-.0573;.2321,1.6595,-.0162;.0102,-.8502,.2131;1.6782,1.6553,.4693;.1783,2.1135,-1.0236;-.3573,2.3322,.6335;1.1625,-1.676,.6102;2.7157,1.0205,-.4794;1.9615,2.7039,.657;1.724,1.1613,1.4571;2.4173,-1.5693,-.2733;1.4307,-1.4524,1.6603;.838,-2.7321,.6178;3.2934,-.3355,-.0581;2.2876,.9315,-1.4937;3.5636,1.7162,-.5795;3.036,-2.4605,-.0783;2.1148,-1.6298,-1.3328;3.6056,-.2866,1.0019;4.222,-.4967,-.6336;-1.9885,.4596,-.3571;-2.9817,.4315,.8556;-2.7516,-.7496,-.9609;-2.1642,1.3627,-.9625;-3.8242,-.4879,.038;-3.4191,1.3907,1.1794;-2.5173,-.0477,1.735;-2.19,-1.6884,-.7768;-3.0009,-.711,-2.0345;-4.8457,-.8872,.1679; 1 open 1 0 1 -467.299625341357 -467.353209169594 -0.053583828237 -467.416955373167 -0.063746203573 -467.425067525432 -0.008112152266 -467.426973232774 -0.001905707342 -467.428017123777 -0.001043891003 -467.428696541363 -0.000679417586 -467.429132381818 -0.000435840455 -467.429411396261 -0.000279014443 -467.429547999273 -0.000136603012 -467.429594980288 -0.000046981015 -467.429616611806 -0.000021631518 -467.429620830340 -0.000004218534 -467.429621566199 -0.000000735859 -467.429646741350 -0.000025175151 -467.429647093022 -0.000000351672 -467.429647101000 -0.000000007978 -467.429647103465 -0.000000002464 -467.429647104109 -0.000000000644 -467.429647104354 -0.000000000245 -467.429647104523 -0.000000000169 -467.429647104623 -0.000000000100 -467.429647104675 -0.000000000052 -467.429647104709 -0.000000000035 -467.429647104737 -0.000000000027 -467.429647104778 -0.000000000041 -467.429647104824 -0.000000000046 -467.429647104827 -0.000000000003 -467.429647104822 0.000000000005 -467.429647105 29 0.2398 4.616878262927e+02 -2.464805234855e+03 8.430317348148e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2398 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254561428. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.06D-01 1.55D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.18D-02 6.78D-02. 87 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.66D-03 8.89D-03. 87 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.05D-05 9.49D-04. 87 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.36D-07 6.78D-05. 87 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 3.31D-09 6.21D-06. 87 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 3.20D-11 4.79D-07. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 2.49D-13 3.31D-08. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.79D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.59D-16 Solved reduced A of dimension 654 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.057 -14.030 149.266 5.656 -4.980 123.231 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 C C C C H H C C H H C H H C H H H H H H C C C H C H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.10538 0.04567 0.12089 -0.00905 -0.00146 -0.00160 -0.00789 -0.00016 -0.00024 0.00005 0.02141 0.00176 0.00769 -0.00054 0.00003 0.00023 0.00068 -0.00022 0.00003 -0.00000 -0.01825 0.00605 0.01129 -0.00101 -0.07360 -0.00057 -0.00594 -0.00673 -0.00056 0.00563 -59.23425 25.66847 67.94895 -5.08503 -3.26135 -3.57841 -4.43661 -0.09262 -0.54188 0.12158 12.03243 3.93232 17.18669 -0.30275 0.07704 0.50752 1.51961 -0.49939 0.06744 -0.00645 -10.25603 3.40152 6.34387 -2.26240 -41.37282 -1.26685 -13.27277 -15.03522 -1.26011 12.57753 -21.13625 9.15915 24.24588 -1.81447 -1.16373 -1.27686 -1.58309 -0.03305 -0.19336 0.04338 4.29347 1.40315 6.13264 -0.10803 0.02749 0.18110 0.54223 -0.17820 0.02406 -0.00230 -3.65961 1.21375 2.26365 -0.80728 -14.76285 -0.45204 -4.73605 -5.36494 -0.44964 4.48798 -19.75842 8.56208 22.66533 -1.69618 -1.08787 -1.19363 -1.47989 -0.03089 -0.18075 0.04055 4.01359 1.31168 5.73286 -0.10099 0.02570 0.16929 0.50689 -0.16658 0.02249 -0.00215 -3.42104 1.13463 2.11609 -0.75465 -13.80049 -0.42258 -4.42732 -5.01521 -0.42033 4.19541 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 -0.112008 -0.013790 0.219532 -0.004407 -0.002344 -0.001050 0.012654 0.000158 -0.000224 -0.000851 0.016189 0.000761 -0.002834 0.002311 -0.000371 0.000148 0.001668 0.000570 0.001584 0.001042 0.176100 -0.008560 -0.013901 -0.001955 0.108872 0.002147 -0.000283 0.004207 0.001483 -0.018509 0.113275 0.034132 -0.071295 0.004136 0.000249 0.001696 -0.004070 0.000703 0.000548 0.001872 -0.012663 -0.001782 0.007194 -0.000902 0.000317 0.000207 0.000048 -0.002656 -0.000734 -0.000353 -0.093920 0.007322 0.002697 0.004527 -0.225990 -0.000159 0.001786 -0.003398 0.002372 -0.000224 -0.001267 -0.020342 -0.148237 0.000271 0.002095 -0.000647 -0.008584 -0.000862 -0.000324 -0.001021 -0.003526 0.001020 -0.004360 -0.001409 0.000055 -0.000355 -0.001716 0.002086 -0.000850 -0.000689 -0.082180 0.001238 0.011204 -0.002572 0.117119 -0.001988 -0.001503 -0.000809 -0.003855 0.018733 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 -0.008606 0.017571 0.277687 -0.000613 -0.000279 -0.001916 -0.007046 0.001525 0.000221 0.001170 0.000254 -0.002811 -0.004170 0.001018 0.000927 0.000648 -0.002127 -0.000792 0.000915 0.000453 -0.019113 -0.015253 -0.019298 -0.007809 -0.226139 -0.001629 -0.000533 0.005963 -0.000003 0.010366 -0.021879 -0.002106 0.024299 -0.001540 0.000547 -0.001340 0.004904 -0.000645 0.000103 0.000125 -0.015648 0.003484 -0.000260 -0.000542 -0.000816 -0.000177 -0.000532 -0.002695 0.000906 -0.000270 0.030844 0.004472 0.008418 0.004195 0.108022 -0.001369 -0.007938 0.006876 0.003829 -0.010876 -0.019956 -0.006454 0.035953 -0.000640 -0.001742 0.001556 -0.000723 -0.000575 -0.000039 0.001036 -0.000166 -0.003183 0.000071 -0.000349 -0.001048 -0.000217 -0.000393 0.000556 0.000409 -0.000027 0.003213 0.002356 -0.007998 -0.006208 0.211166 -0.004184 0.001031 -0.000189 -0.002565 0.016629 0.9794 0.0535 0.1947 -0.2007 0.1553 0.9673 -0.0215 0.9864 -0.1628 -0.1168 1.0E-4 0.1168 -15.677 0.009 15.668 -5.594 0.003 5.591 -5.229 0.003 5.226 1 C 13 0.0307 0.1064 0.9939 0.9505 -0.3107 0.0038 0.3092 0.9445 -0.1106 -0.0211 -0.0195 0.0406 -2.831 -2.622 5.453 -1.01 -0.936 1.946 -0.944 -0.875 1.819 2 C 13 -0.4976 0.8456 -0.1934 -0.1619 0.1285 0.9784 0.8522 0.5182 0.073 -0.2429 -0.1475 0.3905 -32.598 -19.798 52.396 -11.632 -7.065 18.696 -10.873 -6.604 17.477 3 C 13 0.9525 0.085 0.2923 -0.3011 0.1217 0.9458 -0.0449 0.9889 -0.1415 -0.0049 7.0E-4 0.0043 -0.662 0.091 0.571 -0.236 0.032 0.204 -0.221 0.03 0.19 4 C 13 0.9936 0.034 -0.1075 0.026 0.8586 0.5121 0.1097 -0.5116 0.8522 -0.0024 -8.0E-4 0.0032 -1.288 -0.426 1.713 -0.459 -0.152 0.611 -0.429 -0.142 0.572 5 H 1 0.849 0.2197 0.4805 -0.2846 -0.5762 0.7662 -0.4452 0.7873 0.4267 -0.0023 -0.0013 0.0036 -1.229 -0.704 1.933 -0.439 -0.251 0.69 -0.41 -0.235 0.645 6 H 1 -0.2717 -0.2142 0.9383 0.267 0.9199 0.2873 0.9246 -0.3286 0.1927 -0.0098 -0.0063 0.0162 -1.32 -0.851 2.171 -0.471 -0.304 0.775 -0.44 -0.284 0.724 7 C 13 0.6758 -0.3384 0.6548 -0.3889 0.591 0.7068 0.6261 0.7323 -0.2678 -0.0012 -0.001 0.0022 -0.165 -0.133 0.298 -0.059 -0.047 0.106 -0.055 -0.044 0.099 8 C 13 -0.6143 0.1725 0.77 0.7464 -0.1895 0.6379 0.2559 0.9666 -0.0123 -4.0E-4 -2.0E-4 6.0E-4 -0.221 -0.102 0.324 -0.079 -0.037 0.115 -0.074 -0.034 0.108 9 H 1 0.5842 -0.4136 0.6983 0.7465 -0.0639 -0.6623 0.3186 0.9082 0.2714 -0.0015 -0.0011 0.0026 -0.816 -0.567 1.383 -0.291 -0.202 0.493 -0.272 -0.189 0.461 10 H 1 0.0152 0.9989 0.0441 0.483 -0.046 0.8744 0.8755 0.0081 -0.4832 -0.0127 -0.0122 0.0248 -1.7 -1.632 3.332 -0.607 -0.582 1.189 -0.567 -0.544 1.111 11 C 13 0.2265 0.885 0.4068 0.7581 0.102 -0.6441 0.6115 -0.4543 0.6479 -0.004 -0.0026 0.0065 -2.115 -1.375 3.49 -0.755 -0.491 1.245 -0.705 -0.459 1.164 12 H 1 0.6521 0.2267 0.7234 -0.6776 -0.2538 0.6903 -0.3401 0.9403 0.0119 -0.0046 -0.0041 0.0087 -2.44 -2.204 4.643 -0.87 -0.786 1.657 -0.814 -0.735 1.549 13 H 1 0.0089 0.4433 0.8963 -0.319 0.8508 -0.4176 0.9477 0.2823 -0.149 -0.0016 -0.0011 0.0027 -0.213 -0.149 0.362 -0.076 -0.053 0.129 -0.071 -0.05 0.121 14 C 13 0.8794 -0.3642 0.3066 0.0097 0.6575 0.7534 0.476 0.6596 -0.5818 -0.001 -9.0E-4 0.0019 -0.555 -0.464 1.019 -0.198 -0.166 0.364 -0.185 -0.155 0.34 15 H 1 -0.6362 0.7022 0.3197 0.3803 -0.0752 0.9218 0.6713 0.708 -0.2192 -5.0E-4 -4.0E-4 9.0E-4 -0.255 -0.219 0.474 -0.091 -0.078 0.169 -0.085 -0.073 0.158 16 H 1 0.3762 0.4899 0.7865 0.4198 0.6666 -0.616 0.826 -0.5619 -0.0451 -0.0022 -9.0E-4 0.0031 -1.182 -0.495 1.678 -0.422 -0.177 0.599 -0.394 -0.165 0.56 17 H 1 0.2439 0.9695 0.0239 0.7588 -0.2062 0.6178 -0.6039 0.1325 0.7859 -0.0028 -0.0014 0.0043 -1.516 -0.752 2.268 -0.541 -0.268 0.809 -0.506 -0.251 0.757 18 H 1 -0.1009 -0.5273 0.8437 -0.4319 0.7871 0.4403 0.8963 0.32 0.3071 -0.0012 -0.001 0.0022 -0.647 -0.538 1.185 -0.231 -0.192 0.423 -0.216 -0.179 0.395 19 H 1 0.1861 -0.1519 0.9707 -0.2482 0.9487 0.196 0.9507 0.2774 -0.1388 -7.0E-4 -5.0E-4 0.0012 -0.393 -0.255 0.648 -0.14 -0.091 0.231 -0.131 -0.085 0.216 20 H 1 0.1091 0.9074 -0.4058 -0.0772 0.4148 0.9066 0.991 -0.0676 0.1153 -0.0977 -0.0833 0.181 -13.104 -11.183 24.287 -4.676 -3.99 8.666 -4.371 -3.73 8.101 21 C 13 0.8308 0.5017 -0.2412 0.1952 0.1431 0.9703 -0.5213 0.8531 -0.0209 -0.0191 0.0025 0.0166 -2.559 0.333 2.225 -0.913 0.119 0.794 -0.854 0.111 0.742 22 C 13 0.8437 0.5315 -0.075 -0.2941 0.5746 0.7637 0.4491 -0.6223 0.6412 -0.0268 0.0019 0.0249 -3.597 0.261 3.336 -1.284 0.093 1.19 -1.2 0.087 1.113 23 C 13 0.8391 0.543 -0.0324 -0.2076 0.3748 0.9035 -0.5028 0.7514 -0.4273 -0.0072 -0.0061 0.0133 -3.826 -3.261 7.086 -1.365 -1.163 2.529 -1.276 -1.088 2.364 24 H 1 0.4149 0.8215 -0.3913 -0.0512 0.4504 0.8914 0.9084 -0.3498 0.2289 -0.4408 0.2176 0.2232 -59.148 29.202 29.946 -21.105 10.42 10.685 -19.73 9.741 9.989 25 C 13 0.2517 0.6157 0.7467 0.8501 0.228 -0.4746 -0.4625 0.7543 -0.466 -0.0059 0.0025 0.0034 -3.148 1.32 1.827 -1.123 0.471 0.652 -1.05 0.44 0.609 26 H 1 0.6771 -0.0372 0.7349 0.1682 0.9801 -0.1053 0.7164 -0.195 -0.6699 -0.0089 0.0016 0.0073 -4.732 0.845 3.887 -1.688 0.301 1.387 -1.578 0.282 1.297 27 H 1 -0.5674 0.6494 0.5064 -0.1403 -0.6822 0.7176 0.8114 0.3361 0.4781 -0.0088 -0.002 0.0107 -4.671 -1.052 5.724 -1.667 -0.376 2.042 -1.558 -0.351 1.909 28 H 1 -0.4205 0.2532 0.8712 0.6517 0.7524 0.0958 0.6313 -0.6081 0.4814 -0.0064 0.002 0.0044 -3.441 1.09 2.351 -1.228 0.389 0.839 -1.148 0.364 0.784 29 H 1 -1.10647118e-01 4.09504973e-01 -1.54594250e-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 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 1 6 1 1 1 1 1 -0.000000337 0.000000468 0.000000046 -0.000000053 0.000000639 0.000000195 0.000000494 -0.000001000 -0.000000062 -0.000000087 -0.000000431 0.000000540 -0.000000255 0.000000240 0.000000999 -0.000000412 -0.000000408 0.000000616 0.000000119 0.000000446 -0.000000793 -0.000000486 0.000000835 0.000000000 -0.000000467 0.000000305 0.000000901 -0.000000275 -0.000000132 0.000000343 0.000000187 0.000000461 -0.000000192 0.000000280 -0.000000342 -0.000000496 0.000000406 -0.000000113 -0.000000898 0.000000387 0.000000005 0.000000263 -0.000000060 0.000000852 0.000000520 -0.000000173 0.000000744 0.000000590 0.000000471 0.000000464 -0.000000745 0.000000249 0.000000710 -0.000000660 0.000000011 0.000000058 -0.000000207 -0.000000186 0.000000735 -0.000000013 -0.000000097 -0.000000332 0.000000125 -0.000000368 -0.000000511 -0.000000190 0.000000121 -0.000000235 -0.000000986 -0.000000155 -0.000000176 0.000000456 0.000000372 -0.000000611 0.000000223 -0.000000155 -0.000001029 0.000000220 0.000000146 -0.000001071 -0.000000160 0.000000185 -0.000000170 -0.000000515 0.000000223 0.000000191 0.000000039 -0.000000086 -0.000000591 -0.000000157 0.000001071 0.000000465 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -467.281222175173 -467.339814308290 -0.058592133117 -467.412598813000 -0.072784504710 -467.422432817835 -0.009834004835 -467.425510479127 -0.003077661292 -467.427515777734 -0.002005298607 -467.428861052302 -0.001345274567 -467.429931986092 -0.001070933790 -467.430703715159 -0.000771729067 -467.431257709953 -0.000553994794 -467.431497276320 -0.000239566366 -467.431648974108 -0.000151697788 -467.431700104860 -0.000051130753 -467.431706454706 -0.000006349846 -467.431707441135 -0.000000986429 -467.431734006405 -0.000026565270 -467.431734374339 -0.000000367934 -467.431734379417 -0.000000005077 -467.431734398179 -0.000000018763 -467.431734403217 -0.000000005037 -467.431734408532 -0.000000005316 -467.431734415592 -0.000000007059 -467.431734429563 -0.000000013971 -467.431734445835 -0.000000016272 -467.431734462933 -0.000000017098 -467.431734471156 -0.000000008223 -467.431734472279 -0.000000001123 -467.431734472334 -0.000000000055 -467.431734472346 -0.000000000013 -467.431734472342 0.000000000005 -467.431734472 30 0.0000 4.617173777722e+02 -2.465324257069e+03 8.432839868163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.264275918069 -467.328407417027 -0.064131498958 -467.411048198166 -0.082640781138 -467.422836975592 -0.011788777426 -467.427152601445 -0.004315625853 -467.430053935211 -0.002901333765 -467.431860616981 -0.001806681770 -467.433285761480 -0.001425144500 -467.434299907982 -0.001014146502 -467.434773136734 -0.000473228752 -467.434900045011 -0.000126908277 -467.434941336099 -0.000041291087 -467.434950262580 -0.000008926482 -467.434951363479 -0.000001100899 -467.434972534695 -0.000021171216 -467.434973025374 -0.000000490679 -467.434973050649 -0.000000025275 -467.434973063703 -0.000000013054 -467.434973069331 -0.000000005628 -467.434973072333 -0.000000003003 -467.434973073655 -0.000000001321 -467.434973074094 -0.000000000439 -467.434973074305 -0.000000000211 -467.434973074464 -0.000000000159 -467.434973074564 -0.000000000100 -467.434973074676 -0.000000000113 -467.434973074751 -0.000000000074 -467.434973074760 -0.000000000009 -467.434973075 28 -0.0000 4.617551826760e+02 -2.465428804484e+03 8.433122109373e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.249727038378 -467.319563229738 -0.069836191360 -467.412001948602 -0.092438718865 -467.425637249116 -0.013635300514 -467.430971085247 -0.005333836131 -467.434446642017 -0.003475556770 -467.436550241989 -0.002103599972 -467.437661667021 -0.001111425032 -467.438425483636 -0.000763816615 -467.438660324178 -0.000234840541 -467.438721532617 -0.000061208440 -467.438746045485 -0.000024512868 -467.438750456028 -0.000004410543 -467.438772471592 -0.000022015563 -467.438772901334 -0.000000429742 -467.438772924681 -0.000000023347 -467.438772941685 -0.000000017003 -467.438772948724 -0.000000007040 -467.438772954285 -0.000000005561 -467.438772956216 -0.000000001931 -467.438772956861 -0.000000000645 -467.438772957044 -0.000000000183 -467.438772957159 -0.000000000115 -467.438772957247 -0.000000000088 -467.438772957299 -0.000000000052 -467.438772957311 -0.000000000012 -467.438772957 26 0.0000 4.617677621382e+02 -2.464953269865e+03 8.430607010879e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.232644673313 -467.309984278129 -0.077339604816 -467.413956179252 -0.103971901123 -467.429745213143 -0.015789033891 -467.435672706571 -0.005927493428 -467.439306202245 -0.003633495673 -467.441242224892 -0.001936022648 -467.442172138151 -0.000929913259 -467.442646842454 -0.000474704303 -467.442760633973 -0.000113791519 -467.442801201246 -0.000040567273 -467.442818845962 -0.000017644717 -467.442821717982 -0.000002872020 -467.442842256298 -0.000020538317 -467.442842727394 -0.000000471096 -467.442842732699 -0.000000005305 -467.442842754739 -0.000000022040 -467.442842756934 -0.000000002195 -467.442842758081 -0.000000001147 -467.442842758585 -0.000000000504 -467.442842758791 -0.000000000206 -467.442842758838 -0.000000000048 -467.442842758848 -0.000000000009 -467.442842758847 0.000000000000 -467.442842758857 -0.000000000010 -467.442842758861 -0.000000000005 -467.442842759 26 0.0000 4.617912409554e+02 -2.464550688856e+03 8.428368755716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.217109080172 -467.302061567052 -0.084952486880 -467.417591431329 -0.115529864278 -467.434526269162 -0.016934837833 -467.440423415116 -0.005897145954 -467.443731886177 -0.003308471062 -467.445283898275 -0.001552012098 -467.446344501558 -0.001060603283 -467.446769696415 -0.000425194857 -467.446859754078 -0.000090057664 -467.446894747455 -0.000034993377 -467.446910219638 -0.000015472182 -467.446912125059 -0.000001905421 -467.446931883053 -0.000019757994 -467.446932266074 -0.000000383021 -467.446932275537 -0.000000009462 -467.446932280592 -0.000000005056 -467.446932281491 -0.000000000898 -467.446932281825 -0.000000000334 -467.446932281953 -0.000000000128 -467.446932282004 -0.000000000050 -467.446932282008 -0.000000000004 -467.446932282013 -0.000000000005 -467.446932282 23 0.0000 4.618028519723e+02 -2.463935292140e+03 8.425111288558e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.201901111091 -467.294827240083 -0.092926128992 -467.421484105081 -0.126656864998 -467.439285967857 -0.017801862776 -467.444827393845 -0.005541425988 -467.447834853411 -0.003007459565 -467.449339673303 -0.001504819893 -467.450281945882 -0.000942272578 -467.450631015614 -0.000349069732 -467.450706314032 -0.000075298419 -467.450737081085 -0.000030767053 -467.450749207547 -0.000012126462 -467.450750501861 -0.000001294314 -467.450765217335 -0.000014715475 -467.450765563682 -0.000000346347 -467.450765570663 -0.000000006981 -467.450765571886 -0.000000001223 -467.450765572190 -0.000000000304 -467.450765572254 -0.000000000064 -467.450765572282 -0.000000000028 -467.450765572292 -0.000000000011 -467.450765572298 -0.000000000006 -467.450765572302 -0.000000000004 -467.450765572 23 0.0000 4.618164118377e+02 -2.463169969417e+03 8.421091809641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.189936056463 -467.289613299253 -0.099677242790 -467.425490032272 -0.135876733019 -467.443497830808 -0.018007798536 -467.448622915413 -0.005125084605 -467.451432312026 -0.002809396613 -467.452892237563 -0.001459925537 -467.453743013582 -0.000850776019 -467.454052368336 -0.000309354754 -467.454120101079 -0.000067732743 -467.454148339247 -0.000028238168 -467.454157681160 -0.000009341913 -467.454162278522 -0.000004597362 -467.454162684291 -0.000000405769 -467.454162702575 -0.000000018285 -467.454162714418 -0.000000011843 -467.454162716444 -0.000000002025 -467.454162717961 -0.000000001518 -467.454162718388 -0.000000000427 -467.454162718539 -0.000000000151 -467.454162718562 -0.000000000023 -467.454162718579 -0.000000000018 -467.454162718585 -0.000000000006 -467.454162718588 -0.000000000002 -467.454162719 24 0.0000 4.618168140144e+02 -2.462061329073e+03 8.415437613437e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.179161224044 -467.285114174094 -0.105952950050 -467.429197371967 -0.144083197873 -467.447113529310 -0.017916157342 -467.451917405384 -0.004803876074 -467.454535408529 -0.002618003145 -467.455912425693 -0.001377017164 -467.456698085489 -0.000785659796 -467.456978423581 -0.000280338091 -467.457039698779 -0.000061275199 -467.457064265971 -0.000024567191 -467.457071461292 -0.000007195321 -467.457071224396 0.000000236895 -467.457071602083 -0.000000377686 -467.457071616689 -0.000000014606 -467.457071624571 -0.000000007882 -467.457071626423 -0.000000001851 -467.457071627045 -0.000000000622 -467.457071627293 -0.000000000248 -467.457071627360 -0.000000000067 -467.457071627372 -0.000000000012 -467.457071627383 -0.000000000010 -467.457071627 22 0.0000 4.618146002065e+02 -2.460675803124e+03 8.408437565411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.171015904714 -467.282021633514 -0.111005728800 -467.432431076781 -0.150409443268 -467.450133618884 -0.017702542103 -467.454681358734 -0.004547739850 -467.457140010367 -0.002458651633 -467.458453906577 -0.001313896210 -467.459201214223 -0.000747307646 -467.459466453393 -0.000265239170 -467.459522937861 -0.000056484467 -467.459544593706 -0.000021655845 -467.459550647289 -0.000006053584 -467.459550963778 -0.000000316489 -467.459551377868 -0.000000414090 -467.459551391735 -0.000000013867 -467.459551401245 -0.000000009510 -467.459551403169 -0.000000001924 -467.459551404402 -0.000000001233 -467.459551404803 -0.000000000402 -467.459551404869 -0.000000000066 -467.459551404885 -0.000000000015 -467.459551404880 0.000000000005 -467.459551405 22 0.0000 4.618015703602e+02 -2.458985232367e+03 8.399991367252e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.161166637300 -467.278086046962 -0.116919409662 -467.435490387684 -0.157404340722 -467.452847981922 -0.017357594238 -467.457186714337 -0.004338732415 -467.459463615662 -0.002276901325 -467.460678646422 -0.001215030760 -467.461372568825 -0.000693922404 -467.461615603791 -0.000243034966 -467.461666939730 -0.000051335939 -467.461686266288 -0.000019326558 -467.461691417843 -0.000005151555 -467.461683100277 0.000008317566 -467.461683496111 -0.000000395834 -467.461683508809 -0.000000012698 -467.461683514528 -0.000000005719 -467.461683516040 -0.000000001513 -467.461683516602 -0.000000000562 -467.461683516912 -0.000000000310 -467.461683516948 -0.000000000036 -467.461683516959 -0.000000000010 -467.461683516963 -0.000000000005 -467.461683517 22 0.0000 4.617959234835e+02 -2.457247321631e+03 8.391279456620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.153970684597 -467.275492377185 -0.121521692588 -467.437973184984 -0.162480807799 -467.455127626871 -0.017154441886 -467.459287979317 -0.004160352447 -467.461436745816 -0.002148766498 -467.462590967842 -0.001154222026 -467.463259955307 -0.000668987465 -467.463493230926 -0.000233275618 -467.463540151058 -0.000046920132 -467.463557945789 -0.000017794731 -467.463562850071 -0.000004904282 -467.463539465532 0.000023384540 -467.463539862472 -0.000000396940 -467.463539875303 -0.000000012832 -467.463539881107 -0.000000005804 -467.463539882625 -0.000000001517 -467.463539883196 -0.000000000571 -467.463539883523 -0.000000000327 -467.463539883567 -0.000000000044 -467.463539883578 -0.000000000011 -467.463539884 21 0.0000 4.617778618392e+02 -2.455250897152e+03 8.381357463877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.141229930490 -467.270160018075 -0.128930087586 -467.440402694855 -0.170242676780 -467.457383063138 -0.016980368283 -467.461342364453 -0.003959301314 -467.463303115720 -0.001960751267 -467.464316802239 -0.001013686519 -467.464914261611 -0.000597459372 -467.465127398155 -0.000213136544 -467.465170594698 -0.000043196543 -467.465186364982 -0.000015770284 -467.465190807876 -0.000004442894 -467.465154087868 0.000036720008 -467.465154499037 -0.000000411169 -467.465154511897 -0.000000012859 -467.465154517591 -0.000000005695 -467.465154518862 -0.000000001270 -467.465154519570 -0.000000000708 -467.465154519917 -0.000000000347 -467.465154519955 -0.000000000038 -467.465154519967 -0.000000000012 -467.465154519967 -0.000000000000 -467.465154520 22 0.0000 4.617765676991e+02 -2.453408389865e+03 8.372113226350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.135294132292 -467.268240307332 -0.132946175040 -467.442467584751 -0.174227277419 -467.459138789294 -0.016671204542 -467.462941688801 -0.003802899507 -467.464783992980 -0.001842304180 -467.465728487904 -0.000944494924 -467.466300942907 -0.000572455003 -467.466509540935 -0.000208598028 -467.466551317843 -0.000041776908 -467.466566820929 -0.000015503086 -467.466571385028 -0.000004564099 -467.466527157109 0.000044227919 -467.466527593942 -0.000000436833 -467.466527607246 -0.000000013304 -467.466527614345 -0.000000007099 -467.466527615905 -0.000000001561 -467.466527616880 -0.000000000975 -467.466527617257 -0.000000000377 -467.466527617322 -0.000000000065 -467.466527617334 -0.000000000012 -467.466527617332 0.000000000002 -467.466527617 22 0.0000 4.617472546753e+02 -2.451107671614e+03 8.360758677856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.117120230611 -467.260233544478 -0.143113313867 -467.444629079359 -0.184395534881 -467.461026328063 -0.016397248703 -467.464553473684 -0.003527145622 -467.466219533022 -0.001666059338 -467.466958636982 -0.000739103960 -467.467425421266 -0.000466784284 -467.467613359820 -0.000187938554 -467.467651348838 -0.000037989018 -467.467665224206 -0.000013875368 -467.467669406025 -0.000004181819 -467.467607997152 0.000061408873 -467.467608420647 -0.000000423495 -467.467608434392 -0.000000013746 -467.467608439495 -0.000000005103 -467.467608440982 -0.000000001487 -467.467608441573 -0.000000000591 -467.467608441933 -0.000000000360 -467.467608441988 -0.000000000055 -467.467608441994 -0.000000000005 -467.467608442004 -0.000000000010 -467.467608442 22 0.0000 4.617544892456e+02 -2.449571757755e+03 8.353009389520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.108382179355 -467.257111086069 -0.148728906714 -467.446968510059 -0.189857423990 -467.462648051908 -0.015679541849 -467.466008985460 -0.003360933551 -467.467563035638 -0.001554050178 -467.468180887602 -0.000617851964 -467.468580722939 -0.000399835337 -467.468753295567 -0.000172572628 -467.468789651325 -0.000036355758 -467.468803193285 -0.000013541960 -467.468807565823 -0.000004372538 -467.468751895977 0.000055669846 -467.468752348870 -0.000000452893 -467.468752364305 -0.000000015435 -467.468752372106 -0.000000007801 -467.468752374109 -0.000000002003 -467.468752375147 -0.000000001037 -467.468752375534 -0.000000000388 -467.468752375626 -0.000000000091 -467.468752375641 -0.000000000016 -467.468752375646 -0.000000000005 -467.468752375655 -0.000000000008 -467.468752376 23 0.0000 4.617307301011e+02 -2.447301979946e+03 8.341790024674e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.101992468561 -467.254732835580 -0.152740367019 -467.448398178918 -0.193665343338 -467.463960218509 -0.015562039591 -467.467166574671 -0.003206356162 -467.468646859936 -0.001480285265 -467.469222395925 -0.000575535989 -467.469594040098 -0.000371644173 -467.469761645557 -0.000167605459 -467.469796523695 -0.000034878138 -467.469809272573 -0.000012748878 -467.469813464771 -0.000004192198 -467.469752428305 0.000061036466 -467.469752816135 -0.000000387829 -467.469752829310 -0.000000013175 -467.469752834045 -0.000000004735 -467.469752835691 -0.000000001646 -467.469752836535 -0.000000000844 -467.469752836980 -0.000000000445 -467.469752837048 -0.000000000068 -467.469752837060 -0.000000000012 -467.469752837069 -0.000000000010 -467.469752837070 -0.000000000001 -467.469752837 23 0.0000 4.617240609000e+02 -2.445664497336e+03 8.333605889496e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.071194926926 -467.241412465349 -0.170217538423 -467.451829316414 -0.210416851065 -467.466097011676 -0.014267695262 -467.468805474169 -0.002708462493 -467.469995498699 -0.001190024531 -467.470388288070 -0.000392789371 -467.470602407529 -0.000214119459 -467.470709381311 -0.000106973782 -467.470737012465 -0.000027631154 -467.470747632502 -0.000010620037 -467.470751647990 -0.000004015488 -467.470698571873 0.000053076117 -467.470698944464 -0.000000372591 -467.470698955923 -0.000000011459 -467.470698959820 -0.000000003897 -467.470698961337 -0.000000001517 -467.470698962119 -0.000000000782 -467.470698962644 -0.000000000525 -467.470698962751 -0.000000000106 -467.470698962769 -0.000000000019 -467.470698962782 -0.000000000013 -467.470698962783 -0.000000000001 -467.470698963 23 0.0000 4.617176342969e+02 -2.443608657726e+03 8.323361531846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.078904803080 -467.245489850565 -0.166585047484 -467.452190093391 -0.206700242826 -467.466713781827 -0.014523688437 -467.469486958138 -0.002773176310 -467.470735325584 -0.001248367446 -467.471201812045 -0.000466486461 -467.471444598140 -0.000242786095 -467.471520480629 -0.000075882489 -467.471544770024 -0.000024289395 -467.471554985140 -0.000010215116 -467.471558930445 -0.000003945305 -467.471509804382 0.000049126063 -467.471510217566 -0.000000413185 -467.471510230777 -0.000000013211 -467.471510235485 -0.000000004708 -467.471510237356 -0.000000001871 -467.471510238416 -0.000000001060 -467.471510239016 -0.000000000599 -467.471510239111 -0.000000000095 -467.471510239133 -0.000000000023 -467.471510239149 -0.000000000016 -467.471510239150 -0.000000000001 -467.471510239 23 0.0000 4.617083425531e+02 -2.441905327401e+03 8.314835419335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.043674880900 -467.230123615478 -0.186448734578 -467.455450272959 -0.225326657481 -467.468631785403 -0.013181512444 -467.470837945696 -0.002206160294 -467.471725701596 -0.000887755900 -467.472041457711 -0.000315756114 -467.472202402967 -0.000160945257 -467.472277131609 -0.000074728641 -467.472295553673 -0.000018422065 -467.472302568681 -0.000007015008 -467.472305646743 -0.000003078062 -467.472254095018 0.000051551724 -467.472254502962 -0.000000407943 -467.472254515533 -0.000000012571 -467.472254520116 -0.000000004583 -467.472254522227 -0.000000002111 -467.472254523644 -0.000000001417 -467.472254524621 -0.000000000977 -467.472254524821 -0.000000000200 -467.472254524861 -0.000000000040 -467.472254524878 -0.000000000017 -467.472254524887 -0.000000000009 -467.472254525 23 0.0000 4.616898810004e+02 -2.439840656981e+03 8.304658207520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.049008010178 -467.233045689309 -0.184037679130 -467.456053245901 -0.223007556592 -467.469182284701 -0.013129038801 -467.471437329879 -0.002255045178 -467.472330939087 -0.000893609207 -467.472625826792 -0.000294887705 -467.472808092562 -0.000182265770 -467.472898431795 -0.000090339233 -467.472920288617 -0.000021856823 -467.472928121005 -0.000007832388 -467.472931311942 -0.000003190937 -467.472882631768 0.000048680174 -467.472883037190 -0.000000405422 -467.472883050013 -0.000000012822 -467.472883055820 -0.000000005807 -467.472883058049 -0.000000002229 -467.472883059622 -0.000000001573 -467.472883060495 -0.000000000873 -467.472883060638 -0.000000000143 -467.472883060668 -0.000000000029 -467.472883060693 -0.000000000026 -467.472883060689 0.000000000005 -467.472883061 23 0.0000 4.617141165083e+02 -2.438597793349e+03 8.298204646589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.030817640362 -467.147806236827 -0.116988596465 -467.458324769125 -0.310518532298 -467.470265294374 -0.011940525248 -467.472204078938 -0.001938784565 -467.472985267525 -0.000781188587 -467.473264763667 -0.000279496142 -467.473384513144 -0.000119749477 -467.473429708092 -0.000045194948 -467.473441977447 -0.000012269355 -467.473446231360 -0.000004253913 -467.473448427561 -0.000002196201 -467.473397883788 0.000050543772 -467.473398305650 -0.000000421862 -467.473398322113 -0.000000016463 -467.473398328385 -0.000000006271 -467.473398332453 -0.000000004068 -467.473398335609 -0.000000003156 -467.473398337668 -0.000000002059 -467.473398337961 -0.000000000293 -467.473398338021 -0.000000000060 -467.473398338034 -0.000000000014 -467.473398338031 0.000000000003 -467.473398338 23 -0.0000 4.616546167703e+02 -2.436355457928e+03 8.287403573246e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.018482322577 -467.139881908241 -0.121399585664 -467.459156317727 -0.319274409486 -467.471212561708 -0.012056243980 -467.472990853582 -0.001778291874 -467.473697287132 -0.000706433551 -467.473936803170 -0.000239516038 -467.474027365857 -0.000090562687 -467.474058561999 -0.000031196142 -467.474066620852 -0.000008058853 -467.474011719495 0.000054901357 -467.474012857202 -0.000001137707 -467.474013321297 -0.000000464094 -467.474013571781 -0.000000250484 -467.474013910123 -0.000000338342 -467.474013959550 -0.000000049428 -467.474013964445 -0.000000004895 -467.474013965409 -0.000000000963 -467.474013965657 -0.000000000248 -467.474013965695 -0.000000000038 -467.474013965699 -0.000000000004 -467.474013966 21 -0.0000 4.617037934171e+02 -2.435466525822e+03 8.282610238344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.018651925122 -467.141028027688 -0.122376102566 -467.459637248484 -0.318609220795 -467.471741754261 -0.012104505777 -467.473466144526 -0.001724390265 -467.474201473219 -0.000735328693 -467.474432067926 -0.000230594707 -467.474511979336 -0.000079911411 -467.474538037906 -0.000026058570 -467.474544119766 -0.000006081860 -467.474486380098 0.000057739668 -467.474487307808 -0.000000927711 -467.474487649280 -0.000000341472 -467.474487823702 -0.000000174422 -467.474488082648 -0.000000258945 -467.474488139612 -0.000000056964 -467.474488144059 -0.000000004447 -467.474488144632 -0.000000000573 -467.474488144780 -0.000000000148 -467.474488144826 -0.000000000045 -467.474488144834 -0.000000000008 -467.474488145 21 0.0000 4.616533198442e+02 -2.433355448540e+03 8.272328434245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.005925592515 -467.133112682681 -0.127187090166 -467.460607073100 -0.327494390419 -467.472451307354 -0.011844234254 -467.474048893369 -0.001597586015 -467.474743737911 -0.000694844542 -467.474933679109 -0.000189941198 -467.474991087419 -0.000057408310 -467.475006860686 -0.000015773267 -467.475009541792 -0.000002681105 -467.474944055494 0.000065486298 -467.474944528366 -0.000000472872 -467.474944583106 -0.000000054740 -467.474944605011 -0.000000021906 -467.474944634324 -0.000000029312 -467.474944644691 -0.000000010367 -467.474944647573 -0.000000002882 -467.474944647953 -0.000000000380 -467.474944648051 -0.000000000098 -467.474944648084 -0.000000000032 -467.474944648092 -0.000000000008 -467.474944648 21 0.0000 4.616916177136e+02 -2.432249977191e+03 8.266578035583e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.009352298634 -467.135940148306 -0.126587849671 -467.460606172052 -0.324666023746 -467.472790000805 -0.012183828753 -467.474361351501 -0.001571350696 -467.475108110241 -0.000746758739 -467.475302104094 -0.000193993853 -467.475358853809 -0.000056749715 -467.475374644678 -0.000015790870 -467.475377359041 -0.000002714363 -467.475311217633 0.000066141408 -467.475311660648 -0.000000443015 -467.475311684191 -0.000000023542 -467.475311691321 -0.000000007131 -467.475311696337 -0.000000005015 -467.475311697953 -0.000000001616 -467.475311698392 -0.000000000440 -467.475311698454 -0.000000000062 -467.475311698487 -0.000000000032 -467.475311698498 -0.000000000011 -467.475311698506 -0.000000000008 -467.475311698508 -0.000000000002 -467.475311699 22 -0.0000 4.616430073197e+02 -2.430292511037e+03 8.257021486327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No 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 -467.316251997422 -467.366052509617 -0.049800512195 -467.423123204596 -0.057070694979 -467.429940546596 -0.006817342000 -467.431036569246 -0.001096022650 -467.431484039277 -0.000447470031 -467.431719775138 -0.000235735861 -467.431825452266 -0.000105677128 -467.431879453640 -0.000054001374 -467.431893352778 -0.000013899138 -467.431895839560 -0.000002486782 -467.431920841972 -0.000025002412 -467.431921394709 -0.000000552736 -467.431921502848 -0.000000108139 -467.431921557307 -0.000000054459 -467.431921640917 -0.000000083610 -467.431921673838 -0.000000032921 -467.431921681583 -0.000000007745 -467.431921683652 -0.000000002069 -467.431921684731 -0.000000001078 -467.431921685293 -0.000000000563 -467.431921685393 -0.000000000100 -467.431921685415 -0.000000000022 -467.431921685417 -0.000000000002 -467.431921685 24 0.5711 4.616751600422e+02 -2.464327132677e+03 8.427825751474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5711 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.331352151690 -467.378242847214 -0.046890695525 -467.430277615748 -0.052034768533 -467.436384505493 -0.006106889745 -467.437055314845 -0.000670809352 -467.437247298314 -0.000191983469 -467.437322137444 -0.000074839130 -467.437346969487 -0.000024832043 -467.437356365179 -0.000009395692 -467.437358429422 -0.000002064243 -467.437378591522 -0.000020162100 -467.437379022895 -0.000000431372 -467.437379038115 -0.000000015220 -467.437379044331 -0.000000006216 -467.437379046575 -0.000000002244 -467.437379047342 -0.000000000767 -467.437379047736 -0.000000000394 -467.437379047864 -0.000000000128 -467.437379047891 -0.000000000026 -467.437379047898 -0.000000000007 -467.437379048 20 0.7539 4.616552660053e+02 -2.464032345468e+03 8.426328450290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7539 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.345162882642 -467.389682639553 -0.044519756912 -467.437916046040 -0.048233406487 -467.443467292946 -0.005551246906 -467.443951061736 -0.000483768790 -467.444061458349 -0.000110396613 -467.444099091546 -0.000037633197 -467.444114760048 -0.000015668502 -467.444120387393 -0.000005627345 -467.444122324491 -0.000001937098 -467.444139336191 -0.000017011700 -467.444139812243 -0.000000476052 -467.444139837052 -0.000000024809 -467.444139850154 -0.000000013101 -467.444139856382 -0.000000006229 -467.444139859533 -0.000000003151 -467.444139861048 -0.000000001515 -467.444139861314 -0.000000000265 -467.444139861368 -0.000000000055 -467.444139861374 -0.000000000005 -467.444139861379 -0.000000000005 -467.444139861 21 0.8537 4.616382584841e+02 -2.463999835301e+03 8.426169375964e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.357612058519 -467.400057951947 -0.042445893429 -467.444961246472 -0.044903294525 -467.450178342789 -0.005217096317 -467.450565071501 -0.000386728711 -467.450660381449 -0.000095309948 -467.450693940330 -0.000033558881 -467.450712129889 -0.000018189559 -467.450721066558 -0.000008936669 -467.450723848461 -0.000002781903 -467.450740082431 -0.000016233970 -467.450740545348 -0.000000462917 -467.450740558806 -0.000000013458 -467.450740565259 -0.000000006453 -467.450740566462 -0.000000001203 -467.450740566880 -0.000000000418 -467.450740567073 -0.000000000193 -467.450740567171 -0.000000000098 -467.450740567201 -0.000000000030 -467.450740567215 -0.000000000013 -467.450740567 20 0.9105 4.616308820905e+02 -2.464251036066e+03 8.427406727116e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.368141518303 -467.408726016784 -0.040584498481 -467.450548708604 -0.041822691820 -467.455602268245 -0.005053559641 -467.455912532773 -0.000310264528 -467.456025327674 -0.000112794901 -467.456062467687 -0.000037140013 -467.456083975955 -0.000021508269 -467.456093403605 -0.000009427650 -467.456095931248 -0.000002527643 -467.456117098341 -0.000021167093 -467.456117574078 -0.000000475737 -467.456117588699 -0.000000014621 -467.456117594591 -0.000000005891 -467.456117595807 -0.000000001216 -467.456117596156 -0.000000000349 -467.456117596256 -0.000000000100 -467.456117596300 -0.000000000044 -467.456117596306 -0.000000000006 -467.456117596314 -0.000000000008 -467.456117596 20 0.9441 4.616408787203e+02 -2.464838509126e+03 8.430250884122e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9441 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.375637342470 -467.414756691692 -0.039119349223 -467.454031653242 -0.039274961549 -467.459111577221 -0.005079923979 -467.459375019235 -0.000263442015 -467.459511403873 -0.000136384638 -467.459550563608 -0.000039159735 -467.459573887544 -0.000023323935 -467.459582537706 -0.000008650162 -467.459584668890 -0.000002131184 -467.459603652314 -0.000018983424 -467.459604097073 -0.000000444759 -467.459604110180 -0.000000013107 -467.459604113485 -0.000000003305 -467.459604114387 -0.000000000902 -467.459604114658 -0.000000000271 -467.459604114726 -0.000000000068 -467.459604114750 -0.000000000024 -467.459604114740 0.000000000010 -467.459604114749 -0.000000000009 -467.459604115 20 0.9641 4.616762340754e+02 -2.465833934999e+03 8.435017763327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9641 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.379047466555 -467.417541559089 -0.038494092534 -467.455731168133 -0.038189609044 -467.460816799339 -0.005085631206 -467.461072330719 -0.000255531379 -467.461216093278 -0.000143762560 -467.461254983217 -0.000038889938 -467.461278009405 -0.000023026188 -467.461285512221 -0.000007502816 -467.461287293863 -0.000001781642 -467.461305721312 -0.000018427449 -467.461306153606 -0.000000432294 -467.461306164696 -0.000000011089 -467.461306167424 -0.000000002728 -467.461306168174 -0.000000000750 -467.461306168368 -0.000000000194 -467.461306168427 -0.000000000059 -467.461306168450 -0.000000000023 -467.461306168457 -0.000000000007 -467.461306168455 0.000000000002 -467.461306168 20 0.9735 4.617311082675e+02 -2.466962921449e+03 8.440393277676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9735 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.379857781224 -467.418292820711 -0.038435039487 -467.456347138331 -0.038054317621 -467.461491369377 -0.005144231046 -467.461759370256 -0.000268000879 -467.461913517570 -0.000154147313 -467.461953536177 -0.000040018608 -467.461977328167 -0.000023791989 -467.461985249621 -0.000007921454 -467.461987145678 -0.000001896057 -467.462022717480 -0.000035571803 -467.462023155972 -0.000000438492 -467.462023166316 -0.000000010344 -467.462023168699 -0.000000002382 -467.462023169369 -0.000000000670 -467.462023169536 -0.000000000167 -467.462023169604 -0.000000000068 -467.462023169617 -0.000000000013 -467.462023169630 -0.000000000013 -467.462023169630 0.000000000000 -467.462023170 20 0.9778 4.617402405849e+02 -2.467305955888e+03 8.442033447438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.378637535963 -467.417666464690 -0.039028928726 -467.456939728758 -0.039273264068 -467.461904309105 -0.004964580347 -467.462180509439 -0.000276200334 -467.462329672086 -0.000149162647 -467.462367318325 -0.000037646239 -467.462388370056 -0.000021051732 -467.462395417983 -0.000007047926 -467.462397156922 -0.000001738939 -467.462420776722 -0.000023619800 -467.462421225581 -0.000000448859 -467.462421236994 -0.000000011413 -467.462421239484 -0.000000002490 -467.462421240207 -0.000000000723 -467.462421240395 -0.000000000187 -467.462421240470 -0.000000000075 -467.462421240491 -0.000000000021 -467.462421240498 -0.000000000007 -467.462421240505 -0.000000000007 -467.462421241 20 0.9737 4.617686051654e+02 -2.467327998119e+03 8.442155540639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9737 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.380906995462 -467.419394677645 -0.038487682182 -467.457633993285 -0.038239315640 -467.462819074633 -0.005185081349 -467.463099696751 -0.000280622118 -467.463260053604 -0.000160356852 -467.463300194686 -0.000040141082 -467.463323581115 -0.000023386429 -467.463331556956 -0.000007975841 -467.463333481540 -0.000001924584 -467.463350808775 -0.000017327235 -467.463351249901 -0.000000441127 -467.463351260542 -0.000000010641 -467.463351262939 -0.000000002397 -467.463351263604 -0.000000000665 -467.463351263787 -0.000000000183 -467.463351263877 -0.000000000090 -467.463351263893 -0.000000000016 -467.463351263899 -0.000000000006 -467.463351263914 -0.000000000015 -467.463351264 20 0.9822 4.617427407242e+02 -2.466776248622e+03 8.439553435926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9822 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.379706133147 -467.418834532359 -0.039128399212 -467.458090707342 -0.039256174983 -467.463388596075 -0.005297888732 -467.463682221662 -0.000293625587 -467.463841297222 -0.000159075560 -467.463880247486 -0.000038950264 -467.463901884480 -0.000021636994 -467.463909708586 -0.000007824106 -467.463911681778 -0.000001973192 -467.463919457039 -0.000007775261 -467.463919914835 -0.000000457796 -467.463919927240 -0.000000012405 -467.463919930470 -0.000000003230 -467.463919931321 -0.000000000852 -467.463919931572 -0.000000000251 -467.463919931668 -0.000000000096 -467.463919931695 -0.000000000027 -467.463919931706 -0.000000000011 -467.463919931713 -0.000000000007 -467.463919932 20 0.9784 4.617453587311e+02 -2.466176576955e+03 8.436596496448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9784 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.380724048395 -467.419651196362 -0.038927147967 -467.458507159913 -0.038855963551 -467.463988463062 -0.005481303149 -467.464294777133 -0.000306314070 -467.464467664571 -0.000172887438 -467.464508323836 -0.000040659266 -467.464531356713 -0.000023032877 -467.464539838890 -0.000008482177 -467.464541929271 -0.000002090381 -467.464542974696 -0.000001045425 -467.464543438201 -0.000000463505 -467.464543450500 -0.000000012299 -467.464543453784 -0.000000003284 -467.464543454642 -0.000000000858 -467.464543454911 -0.000000000268 -467.464543455015 -0.000000000104 -467.464543455042 -0.000000000027 -467.464543455059 -0.000000000018 -467.464543455057 0.000000000002 -467.464543455 20 0.9828 4.617402547142e+02 -2.466195966559e+03 8.436751178689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9828 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.381298857506 -467.420196441447 -0.038897583941 -467.459582594312 -0.039386152865 -467.464559357795 -0.004976763483 -467.464859581826 -0.000300224031 -467.465024979172 -0.000165397347 -467.465064680152 -0.000039700979 -467.465086804681 -0.000022124529 -467.465094959388 -0.000008154707 -467.465097009450 -0.000002050062 -467.465100443060 -0.000003433610 -467.465100903273 -0.000000460213 -467.465100915166 -0.000000011893 -467.465100918658 -0.000000003492 -467.465100919503 -0.000000000845 -467.465100919762 -0.000000000259 -467.465100919871 -0.000000000109 -467.465100919903 -0.000000000031 -467.465100919910 -0.000000000007 -467.465100919921 -0.000000000011 -467.465100920 20 0.9837 4.617358799371e+02 -2.465473212330e+03 8.433216889588e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9837 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.378336917996 -467.418217063115 -0.039880145119 -467.459007040098 -0.040789976983 -467.464528473470 -0.005521433372 -467.464886526768 -0.000358053298 -467.465081027598 -0.000194500831 -467.465122267250 -0.000041239651 -467.465144216751 -0.000021949502 -467.465153250865 -0.000009034113 -467.465155623138 -0.000002372273 -467.465172323522 -0.000016700384 -467.465172788352 -0.000000464830 -467.465172799959 -0.000000011607 -467.465172803952 -0.000000003994 -467.465172804840 -0.000000000888 -467.465172805155 -0.000000000315 -467.465172805289 -0.000000000133 -467.465172805341 -0.000000000052 -467.465172805365 -0.000000000024 -467.465172805372 -0.000000000007 -467.465172805 20 0.9842 4.617251449686e+02 -2.465618307915e+03 8.434024690876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9842 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.382347461339 -467.421040508077 -0.038693046738 -467.460242831956 -0.039202323879 -467.465199522057 -0.004956690101 -467.465507093614 -0.000307571557 -467.465679419918 -0.000172326304 -467.465720120344 -0.000040700426 -467.465743068531 -0.000022948187 -467.465751636665 -0.000008568134 -467.465753773533 -0.000002136868 -467.465765936318 -0.000012162785 -467.465766416590 -0.000000480272 -467.465766428200 -0.000000011610 -467.465766432184 -0.000000003984 -467.465766433001 -0.000000000818 -467.465766433272 -0.000000000271 -467.465766433380 -0.000000000108 -467.465766433409 -0.000000000030 -467.465766433431 -0.000000000022 -467.465766433437 -0.000000000006 -467.465766433 20 0.9870 4.617298477401e+02 -2.465184902455e+03 8.431849614727e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9870 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.379571448440 -467.419319382408 -0.039747933968 -467.460163199983 -0.040843817575 -467.465578430994 -0.005415231012 -467.465943824810 -0.000365393816 -467.466137766363 -0.000193941554 -467.466178902151 -0.000041135787 -467.466200670642 -0.000021768491 -467.466209665973 -0.000008995331 -467.466212066937 -0.000002400964 -467.466214451671 -0.000002384734 -467.466214942011 -0.000000490340 -467.466214954338 -0.000000012327 -467.466214959386 -0.000000005047 -467.466214960375 -0.000000000989 -467.466214960725 -0.000000000351 -467.466214960862 -0.000000000137 -467.466214960927 -0.000000000065 -467.466214960939 -0.000000000012 -467.466214960947 -0.000000000008 -467.466214961 20 0.9868 4.617180564999e+02 -2.465291859932e+03 8.432484685186e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9868 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.381087417700 -467.420492667971 -0.039405250272 -467.460992073040 -0.040499405069 -467.466112251492 -0.005120178451 -467.466464415908 -0.000352164416 -467.466654681298 -0.000190265391 -467.466696272104 -0.000041590805 -467.466718916019 -0.000022643915 -467.466727972809 -0.000009056790 -467.466730319731 -0.000002346922 -467.466727752655 0.000002567076 -467.466728252167 -0.000000499513 -467.466728264662 -0.000000012495 -467.466728269946 -0.000000005283 -467.466728270939 -0.000000000994 -467.466728271294 -0.000000000355 -467.466728271419 -0.000000000126 -467.466728271474 -0.000000000055 -467.466728271484 -0.000000000010 -467.466728271494 -0.000000000010 -467.466728271 20 0.9899 4.617278423557e+02 -2.465106873776e+03 8.431514775088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9899 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.380560337595 -467.420192434738 -0.039632097143 -467.461172900496 -0.040980465759 -467.466358247485 -0.005185346989 -467.466727295815 -0.000369048330 -467.466922671206 -0.000195375390 -467.466964037700 -0.000041366494 -467.466986040335 -0.000022002635 -467.466995290829 -0.000009250494 -467.466997719796 -0.000002428967 -467.466991829793 0.000005890003 -467.466992346262 -0.000000516469 -467.466992358887 -0.000000012625 -467.466992364929 -0.000000006042 -467.466992365964 -0.000000001035 -467.466992366328 -0.000000000365 -467.466992366470 -0.000000000141 -467.466992366518 -0.000000000049 -467.466992366528 -0.000000000010 -467.466992366546 -0.000000000018 -467.466992367 20 0.9887 4.617167131717e+02 -2.465507152813e+03 8.433585667772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9887 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.380041571879 -467.419896200272 -0.039854628393 -467.461417181284 -0.041520981012 -467.466673341261 -0.005256159977 -467.467067730869 -0.000394389608 -467.467273485713 -0.000205754845 -467.467315857822 -0.000042372109 -467.467338327282 -0.000022469460 -467.467347688687 -0.000009361404 -467.467350208041 -0.000002519354 -467.467345299827 0.000004908213 -467.467345817683 -0.000000517856 -467.467345830486 -0.000000012803 -467.467345836864 -0.000000006378 -467.467345837950 -0.000000001086 -467.467345838346 -0.000000000397 -467.467345838490 -0.000000000144 -467.467345838542 -0.000000000051 -467.467345838569 -0.000000000027 -467.467345838579 -0.000000000010 -467.467345839 20 0.9921 4.617174427688e+02 -2.465336808297e+03 8.432749399941e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9921 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.381240973168 -467.420847450545 -0.039606477377 -467.461794243419 -0.040946792874 -467.467016899267 -0.005222655848 -467.467390482480 -0.000373583213 -467.467587114821 -0.000196632341 -467.467628878394 -0.000041763573 -467.467651244775 -0.000022366381 -467.467660701071 -0.000009456296 -467.467663165928 -0.000002464857 -467.467662810206 0.000000355723 -467.467663318385 -0.000000508180 -467.467663330655 -0.000000012269 -467.467663337307 -0.000000006653 -467.467663338342 -0.000000001035 -467.467663338703 -0.000000000361 -467.467663338843 -0.000000000140 -467.467663338884 -0.000000000041 -467.467663338900 -0.000000000016 -467.467663338906 -0.000000000006 -467.467663339 20 0.9913 4.617213307223e+02 -2.465849111126e+03 8.435277822948e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9913 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.379802383581 -467.419864064498 -0.040061680917 -467.461877655445 -0.042013590947 -467.467240940132 -0.005363284687 -467.467659933608 -0.000418993477 -467.467873297602 -0.000213363994 -467.467915980913 -0.000042683311 -467.467938254606 -0.000022273694 -467.467947781169 -0.000009526563 -467.467950377937 -0.000002596769 -467.467956559923 -0.000006181985 -467.467957054765 -0.000000494842 -467.467957067216 -0.000000012451 -467.467957074433 -0.000000007217 -467.467957075571 -0.000000001139 -467.467957076003 -0.000000000432 -467.467957076155 -0.000000000152 -467.467957076205 -0.000000000050 -467.467957076229 -0.000000000024 -467.467957076236 -0.000000000007 -467.467957076 20 0.9933 4.617087248285e+02 -2.465944205352e+03 8.435841047839e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9933 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.381795014941 -467.421356550330 -0.039561535389 -467.462307113101 -0.040950562771 -467.467517678279 -0.005210565178 -467.467893831025 -0.000376152746 -467.468090148491 -0.000196317466 -467.468132102909 -0.000041954418 -467.468154658374 -0.000022555465 -467.468164172028 -0.000009513655 -467.468166630108 -0.000002458079 -467.468179329712 -0.000012699604 -467.468179809835 -0.000000480123 -467.468179821592 -0.000000011757 -467.468179828253 -0.000000006660 -467.468179829297 -0.000000001044 -467.468179829669 -0.000000000372 -467.468179829786 -0.000000000117 -467.468179829822 -0.000000000037 -467.468179829838 -0.000000000016 -467.468179829846 -0.000000000008 -467.468179830 20 0.9932 4.617276464291e+02 -2.466505968038e+03 8.438529547434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.378933888787 -467.419323449946 -0.040389561159 -467.461858177496 -0.042534727551 -467.467445334616 -0.005587157120 -467.467891126171 -0.000445791554 -467.468113191263 -0.000222065092 -467.468156348034 -0.000043156771 -467.468178585177 -0.000022237144 -467.468188348985 -0.000009763808 -467.468191041980 -0.000002692994 -467.468209237683 -0.000018195704 -467.468209713789 -0.000000476106 -467.468209726092 -0.000000012303 -467.468209733304 -0.000000007212 -467.468209734478 -0.000000001174 -467.468209734920 -0.000000000442 -467.468209735074 -0.000000000153 -467.468209735129 -0.000000000056 -467.468209735155 -0.000000000026 -467.468209735158 -0.000000000002 -467.468209735 20 0.9942 4.617009512330e+02 -2.466838097720e+03 8.440332183870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9942 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.381685079065 -467.421316854917 -0.039631775852 -467.462568179929 -0.041251325012 -467.467867698884 -0.005299518955 -467.468263648807 -0.000395949922 -467.468465574706 -0.000201925900 -467.468507982821 -0.000042408114 -467.468530620701 -0.000022637880 -467.468540110659 -0.000009489958 -467.468542624738 -0.000002514079 -467.468572677075 -0.000030052337 -467.468573139138 -0.000000462063 -467.468573150648 -0.000000011510 -467.468573157340 -0.000000006692 -467.468573158361 -0.000000001021 -467.468573158732 -0.000000000371 -467.468573158865 -0.000000000133 -467.468573158905 -0.000000000040 -467.468573158920 -0.000000000014 -467.468573158926 -0.000000000006 -467.468573159 20 0.9953 4.617130381129e+02 -2.466987157296e+03 8.441026802491e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9953 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -467.380291136516 -467.420466176036 -0.040175039521 -467.462493417299 -0.042027241263 -467.467976870129 -0.005483452829 -467.468398691524 -0.000421821396 -467.468611302381 -0.000212610857 -467.468654080356 -0.000042777975 -467.468676467403 -0.000022387047 -467.468686316586 -0.000009849183 -467.468688958899 -0.000002642313 -467.468716955495 -0.000027996596 -467.468717406249 -0.000000450754 -467.468717417872 -0.000000011624 -467.468717424695 -0.000000006823 -467.468717425758 -0.000000001062 -467.468717426145 -0.000000000387 -467.468717426285 -0.000000000141 -467.468717426332 -0.000000000047 -467.468717426352 -0.000000000020 -467.468717426356 -0.000000000003 -467.468717426 20 0.9952 4.617159469066e+02 -2.467681942298e+03 8.444446420533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073296 LenY= 3220999955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9952 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 0.000 135.745 -8.780 138.602 2.404 -1.955 121.974 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 C C C C H H C C H H C H H C H H H H H H C C C H C H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.03822 0.07890 0.34990 -0.00027 -0.00185 -0.00193 -0.00527 0.00002 0.00008 0.00010 0.02994 0.00734 0.02097 -0.00112 0.00001 0.00020 0.00035 -0.00032 0.00012 0.00024 0.04210 0.03372 0.05073 0.00007 -0.20087 -0.01451 -0.02448 -0.02576 -0.01444 0.01307 -21.48263 44.35114 196.67627 -0.15302 -4.13682 -4.31555 -2.96282 0.01398 0.18128 0.21973 16.82880 16.39713 46.87160 -0.62749 0.03043 0.44775 0.77676 -0.71298 0.27770 0.54122 23.66469 18.95515 28.51527 0.16499 -112.90984 -32.42429 -54.70607 -57.57805 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