Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 (5D, 7F) def2SVP 172.1385 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1878,-1.2309,-.9429;-.9868,.0098,-.0443;-1.0842,-.1419,1.4969;-2.6301,-.1456,1.5563;-1.2089,1.414,-.6488;-2.7556,1.3698,-.593;-2.7326,-.0128,.0415;-2.7345,-1.2527,-.8393;-.6912,-2.1266,-.5399;-.7921,-1.0665,-1.9567;-.6181,-1.0695,1.8615;-.6001,.6982,2.0183;-3.0733,-1.0733,1.9497;-3.072,.7008,2.1041;-.7866,1.5068,-1.6614;-.7536,2.1953,-.0203;-3.2472,1.3917,-1.5774;-3.2189,2.1444,.0371;-3.263,-1.1187,-1.7954;-3.1464,-2.1452,-.3441;1.1647,.0575,-.1162;1.8416,1.2314,-.1868;1.7871,-1.1161,.1773;3.2388,1.1435,.3824;1.5419,2.0812,-.8062;1.3376,-2.0062,.6225;3.8792,-.1011,-.2512;3.2285,1.0346,1.4806;3.8545,2.0228,.1424;4.0117,.0669,-1.3346;4.8655,-.3166,.186;3.1096,-1.2836,-.0697; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649582.1.houk_pod_xgold.q/Gau-27415.inp" -scrdir="/work/9649582.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 L-TS-cyclohexadiene-O-1-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 32 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. -10.30122 -10.29816 -10.29639 -10.29584 -10.29471 -10.29443 -10.29409 -10.28674 -10.28191 -1.15010 -0.99223 -0.89072 -0.85183 -0.84896 -0.84845 -0.79213 -0.72467 -0.71122 -0.69241 -0.68702 -0.68117 -0.60802 -0.58532 -0.57397 -0.57240 -0.55404 -0.54647 -0.53071 -0.51567 -0.50674 -0.50578 -0.49746 -0.49440 -0.46609 -0.46396 -0.46184 -0.45582 -0.42746 -0.41656 -0.41372 -0.40850 -0.39076 -0.37128 -0.37006 -0.32621 -0.31120 -0.22979 0.01639 0.12765 0.13664 0.14412 0.14835 0.14982 0.16380 0.17109 0.18180 0.18579 0.18978 0.19735 0.20131 0.21131 0.21755 0.22460 0.22979 0.23608 0.24481 0.25553 0.27357 0.28063 0.28875 0.30130 0.30965 0.31089 0.31485 0.31827 0.32274 0.35403 0.37928 0.39069 0.42637 0.44162 0.44661 0.45848 0.46177 0.47072 0.48809 0.51026 0.51262 0.54131 0.55158 0.56632 0.57273 0.57575 0.58411 0.60415 0.61348 0.62744 0.64177 0.64701 0.65479 0.66900 0.67369 0.68083 0.68706 0.69175 0.69896 0.70534 0.72002 0.72542 0.73570 0.73684 0.73874 0.74088 0.75174 0.75347 0.76016 0.76512 0.77111 0.77497 0.78570 0.79078 0.79191 0.79881 0.80279 0.81154 0.81473 0.82343 0.83088 0.84948 0.86028 0.86318 0.86655 0.87385 0.89006 0.91694 0.92236 0.93674 0.97558 0.98665 0.99623 1.05826 1.06944 1.11376 1.13047 1.14333 1.15264 1.16944 1.21511 1.23823 1.25261 1.26967 1.28633 1.28915 1.30320 1.31266 1.36216 1.36768 1.38426 1.39925 1.44785 1.47183 1.48218 1.52805 1.57326 1.57703 1.60175 1.60306 1.62067 1.64615 1.66510 1.67365 1.70451 1.70900 1.71133 1.75048 1.76598 1.78227 1.78850 1.80728 1.81511 1.81721 1.81945 1.82887 1.83650 1.84031 1.85090 1.85854 1.86853 1.89216 1.89744 1.89991 1.90367 1.90458 1.91486 1.91669 1.92235 1.92969 1.94110 1.94414 1.95075 1.96779 1.98635 1.99562 1.99833 2.00519 2.01331 2.02345 2.05638 2.06262 2.09174 2.09283 2.11606 2.12086 2.13241 2.13590 2.14681 2.15882 2.16547 2.18915 2.19985 2.20423 2.21190 2.23507 2.26830 2.27642 2.30255 2.30768 2.33936 2.35730 2.36350 2.38561 2.40110 2.41249 2.42447 2.43699 2.43960 2.45477 2.47396 2.48353 2.52030 2.54255 2.57110 2.57691 2.64042 2.64758 2.65233 2.66360 2.70787 2.71113 2.73495 2.77474 2.77681 2.82276 2.83225 2.86382 2.87458 2.90475 2.92402 2.92804 2.93301 2.96128 2.96556 2.97463 2.98602 2.99764 3.00884 3.02657 3.03188 3.04607 3.05252 3.07456 3.10884 3.13988 3.15361 3.16137 3.19037 3.23542 3.23716 3.28092 3.55676 3.63678 -19.28068 -10.34782 -10.34386 -10.30729 -10.30223 -10.30045 -10.29718 -10.29544 -10.29521 -10.29489 -10.29487 -10.29455 -10.29149 -10.27440 -1.15418 -0.98642 -0.89263 -0.85333 -0.84753 -0.84710 -0.78966 -0.72403 -0.71731 -0.69158 -0.68796 -0.67654 -0.61155 -0.58614 -0.57280 -0.57122 -0.55659 -0.54586 -0.52629 -0.51409 -0.50685 -0.50396 -0.49821 -0.49418 -0.46692 -0.46480 -0.46265 -0.45564 -0.43477 -0.41620 -0.41422 -0.40820 -0.39404 -0.36903 -0.36797 -0.33070 -0.29874 -0.22508 0.00975 0.12790 0.13316 0.14405 0.14844 0.15062 0.16661 0.17117 0.18185 0.18701 0.18999 0.19691 0.20277 0.21228 0.21746 0.22486 0.22989 0.23540 0.24462 0.25552 0.27305 0.27983 0.28800 0.30234 0.31001 0.31131 0.31642 0.31972 0.32273 0.35207 0.37824 0.39239 0.42723 0.44138 0.44695 0.45853 0.46297 0.47149 0.48942 0.50974 0.51523 0.53810 0.55418 0.56655 0.57087 0.57581 0.58338 0.60335 0.61413 0.62444 0.64133 0.64294 0.65664 0.67101 0.67533 0.68100 0.68848 0.69239 0.69779 0.70493 0.71918 0.72574 0.73587 0.73689 0.73919 0.74078 0.75200 0.75319 0.75819 0.76460 0.77121 0.77554 0.78601 0.79085 0.79335 0.79855 0.80122 0.81113 0.81502 0.82285 0.83022 0.84999 0.86180 0.86490 0.86932 0.87329 0.89059 0.91685 0.92470 0.93799 0.97497 0.98810 0.99692 1.05803 1.06820 1.11161 1.13205 1.14406 1.15436 1.16924 1.21827 1.23811 1.25339 1.27406 1.28769 1.29338 1.30589 1.31262 1.36165 1.36776 1.38193 1.39976 1.44791 1.47033 1.48219 1.52548 1.57366 1.57751 1.59981 1.60351 1.62258 1.64604 1.66530 1.67801 1.70626 1.70901 1.71318 1.75065 1.76566 1.78120 1.78917 1.80631 1.81378 1.81790 1.82041 1.82942 1.83554 1.83973 1.85032 1.85937 1.86829 1.89574 1.89801 1.90052 1.90398 1.90536 1.91417 1.91633 1.92138 1.93032 1.94107 1.94374 1.95025 1.96766 1.98481 1.99568 1.99820 2.00535 2.01255 2.02256 2.05356 2.06401 2.08982 2.09543 2.11281 2.11739 2.13262 2.13810 2.14705 2.15796 2.16844 2.19272 2.20011 2.20490 2.21373 2.23357 2.26520 2.27615 2.30228 2.30807 2.34269 2.35535 2.36216 2.38670 2.40167 2.41279 2.42579 2.43753 2.44231 2.45438 2.47501 2.48432 2.52102 2.54291 2.57159 2.57819 2.63900 2.64499 2.65267 2.66418 2.70885 2.71220 2.73409 2.77599 2.77836 2.82424 2.83371 2.86491 2.87344 2.90377 2.92101 2.92910 2.93413 2.96228 2.96604 2.97172 2.98666 3.00088 3.01055 3.02712 3.03247 3.04738 3.05377 3.07338 3.10717 3.14087 3.14953 3.16083 3.18989 3.23626 3.23807 3.27836 3.55597 3.63519 -0.3526 0.8715 0.2094 0.9632 -82.0431 -85.3414 -85.0216 4.6218 0.2736 -1.5740 2.0922 -1.2060 -0.8862 4.6218 0.2736 -1.5740 46.7266 -4.3833 -3.3206 -2.4158 16.1631 -1.1273 2.5083 -0.5891 3.4477 -2.2556 -2969.6049 -667.4131 -464.2834 41.9740 -1.3664 1.6330 -8.7998 6.7172 -0.1666 -640.3637 -579.7544 -189.4580 -4.5532 -7.5581 -6.8230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1089,-1.1244,-.905;-.5486,.04,-.0572;-1.0313,-.1324,1.4036;-2.6114,-.1199,1.4599;-1.14,1.3557,-.6034;-2.719,1.2948,-.5768;-3.07,-.0042,.0516;-2.6865,-1.1653,-.7914;-.6998,-2.0879,-.569;-.795,-.9919,-1.9528;-.6401,-1.0795,1.8088;-.6088,.678,2.0189;-2.9732,-1.0454,1.9349;-2.9551,.7316,2.0682;-.7671,1.5378,-1.6238;-.8096,2.1996,.0206;-3.1112,1.3631,-1.6035;-3.1116,2.1513,-.0059;-3.1312,-1.1073,-1.7976;-2.9986,-2.1185,-.3366;.9879,.0656,-.0548;1.7067,1.2498,-.0329;1.6699,-1.1433,.0835;3.1806,1.1846,.2347;1.2267,2.2187,-.1057;1.1902,-2.1035,.2217;3.7484,-.1117,-.3213;3.391,1.2513,1.3238;3.7135,2.0308,-.2345;3.7237,-.0795,-1.4263;4.7839,-.2915,-.0028;3.0055,-1.2475,.0986; 0.000000 1.545566 0.000000 2.513887 1.548099 0.000000 2.976547 2.565677 1.581168 0.000000 2.498602 1.542427 2.500851 2.932547 0.000000 2.924510 2.560290 2.967684 2.482209 1.580368 0.000000 2.452780 2.524197 2.449584 1.485598 2.450206 1.485164 0.000000 1.582236 2.561812 2.936755 2.483407 2.963577 2.469713 1.485281 0.000000 1.099377 2.193878 2.797275 3.412336 3.471833 3.939545 3.216355 2.201734 0.000000 1.101788 2.172327 3.472714 3.963175 2.729698 3.289995 3.188906 2.226372 1.767862 0.000000 2.754424 2.178057 1.101945 2.220085 3.463980 3.956082 3.185678 3.310063 2.583493 3.765856 0.000000 3.471017 2.172707 1.101778 2.227012 2.760043 3.401633 3.223842 3.951279 3.788862 4.312477 1.770283 0.000000 3.398129 3.320504 2.210620 1.101456 3.945806 3.442461 2.154158 2.744022 3.539009 4.456683 2.336732 2.927062 0.000000 3.961447 3.284306 2.211123 1.101369 3.289573 2.714593 2.149656 3.442059 4.471063 4.878999 2.950667 2.347422 1.782127 0.000000 2.778656 2.178388 3.467644 3.957136 1.101569 2.228193 3.238565 3.418171 3.776670 2.551168 4.318539 3.746156 4.919832 4.366674 0.000000 3.463479 2.176689 2.720355 3.270860 1.100329 2.195757 3.157141 3.937676 4.329300 3.752387 3.738915 2.519715 4.344721 3.309213 1.773102 0.000000 3.268798 3.272413 3.950317 3.440015 2.210412 1.101157 2.147278 2.689424 4.335307 3.321605 4.870001 4.455688 4.282627 3.728851 2.350649 2.938507 0.000000 3.943250 3.320976 3.395492 2.748979 2.208406 1.101626 2.156634 3.434748 4.909619 4.363076 4.454153 3.540398 3.742329 2.518286 2.913825 2.302671 1.781397 0.000000 2.210544 3.318903 3.950557 3.443323 3.384860 2.725856 2.154086 1.101538 2.895259 2.344169 4.383178 4.910689 3.736356 4.284439 3.551823 4.430720 2.478134 3.718678 0.000000 2.209571 3.277197 3.292847 2.715164 3.949148 3.433185 2.150846 1.101263 2.310670 2.955854 3.353331 4.368048 2.512391 3.729349 4.472685 4.854454 3.706693 4.284049 1.781706 0.000000 2.556498 1.536696 2.498663 3.909491 2.548196 3.940102 4.059938 3.944528 2.783987 2.810619 2.726711 2.687846 4.569888 4.527429 2.776586 2.791182 4.569988 4.599804 4.623832 4.554331 0.000000 3.784839 2.559336 3.386818 4.769752 2.905199 4.459162 4.939287 5.070346 4.149590 3.869075 3.784857 3.146109 5.571504 5.139529 2.955297 2.690078 5.068683 4.901931 5.663459 5.794583 1.385428 0.000000 2.949489 2.518285 3.171910 4.612151 3.822612 5.063861 4.875006 4.443501 2.633233 3.200852 2.883938 3.500708 4.999594 5.370709 4.005304 4.162549 5.655731 5.807298 5.156587 4.787760 1.394861 2.396171 0.000000 5.003035 3.911761 4.565206 6.062217 4.404433 5.956121 6.365301 6.402984 5.139373 5.032668 4.711920 4.218926 6.762632 6.419749 4.377593 4.122796 6.557236 6.370531 7.015790 7.029884 2.478676 1.499422 2.779208 0.000000 4.155828 2.810828 3.592296 4.759385 2.567872 4.079728 4.840295 5.218796 4.740646 4.219908 4.246061 3.202616 5.697231 4.942129 2.596930 2.040313 4.668327 4.339995 5.737288 6.059572 2.166931 1.083727 3.396353 2.236677 0.000000 2.741161 2.774165 3.196427 4.463245 4.251689 5.240984 4.752427 4.115279 2.048795 3.147244 2.630143 3.768673 4.624778 5.350758 4.527294 4.749389 5.818168 6.054774 4.872787 4.225844 2.196022 3.402408 1.082293 3.843675 4.334797 0.000000 4.996001 4.307792 5.081503 6.604610 5.111722 6.623515 6.829507 6.537570 4.873788 4.907077 4.973286 5.008530 7.151423 7.166434 4.980761 5.121986 7.132596 7.230525 7.106308 7.039156 2.779026 2.470985 2.355449 1.520564 3.440425 3.287361 0.000000 5.555263 4.346795 4.634449 6.158572 4.924945 6.398923 6.703717 6.873918 5.609633 5.769826 4.681664 4.100020 6.793502 6.410691 5.104993 4.499196 7.131655 6.697910 7.605582 7.412119 3.013519 2.162788 3.199102 1.111273 2.768298 4.160893 2.166084 0.000000 5.801772 4.707418 5.465908 6.892120 4.914090 6.483481 7.087981 7.175357 6.045927 5.693500 5.727420 5.058651 7.673441 7.173568 4.716936 4.533416 6.992610 6.829984 7.690284 7.891721 3.364980 2.162865 3.788388 1.104583 2.497189 4.864952 2.144550 1.771990 0.000000 4.971649 4.487846 5.533616 6.961724 5.137329 6.642123 6.953008 6.532428 4.933168 4.639831 5.523489 5.586875 7.555071 7.581213 4.777235 5.276189 6.987701 7.329011 6.941400 7.108701 3.063736 2.788720 2.762074 2.156820 3.641514 3.637463 1.105769 3.073244 2.423594 0.000000 6.019411 5.343083 5.985017 7.540600 6.177941 7.690218 7.859411 7.562625 5.798225 5.951274 5.772648 5.840246 8.030970 8.076381 6.065355 6.123208 8.223945 8.264767 8.156943 8.001065 3.813143 3.441816 3.229551 2.192283 4.354943 4.030989 1.098187 2.465828 2.567583 1.787601 0.000000 4.236855 3.783344 4.386631 5.888565 4.945185 6.299955 6.201650 5.761801 3.857675 4.326384 4.030382 4.523075 6.257656 6.582164 4.995765 5.142358 6.864907 6.998686 6.424501 6.082554 2.412172 2.817950 1.339750 2.442218 3.901360 2.010823 1.420629 2.809568 3.370355 2.050677 2.021619 0.000000 1.6670326 0.4334680 0.4042084 Grimme-D2 -0.0269117711 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 0 forward 172.1385 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1878,-1.2309,-.9429;-.9868,.0098,-.0443;-1.0842,-.1419,1.4969;-2.6301,-.1456,1.5563;-1.2089,1.414,-.6488;-2.7556,1.3698,-.593;-2.7326,-.0128,.0415;-2.7345,-1.2527,-.8393;-.6912,-2.1266,-.5399;-.7921,-1.0665,-1.9567;-.6181,-1.0695,1.8615;-.6001,.6982,2.0183;-3.0733,-1.0733,1.9497;-3.072,.7008,2.1041;-.7866,1.5068,-1.6614;-.7536,2.1953,-.0203;-3.2472,1.3917,-1.5774;-3.2189,2.1444,.0371;-3.263,-1.1187,-1.7954;-3.1464,-2.1452,-.3441;1.1647,.0575,-.1162;1.8416,1.2314,-.1868;1.7871,-1.1161,.1773;3.2388,1.1435,.3824;1.5419,2.0812,-.8062;1.3376,-2.0062,.6225;3.8792,-.1011,-.2512;3.2285,1.0346,1.4806;3.8545,2.0228,.1424;4.0117,.0669,-1.3346;4.8655,-.3166,.186;3.1096,-1.2836,-.0697; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1878,-1.2309,-.9429;-.9868,.0098,-.0443;-1.0842,-.1419,1.4969;-2.6301,-.1456,1.5563;-1.2089,1.414,-.6488;-2.7556,1.3698,-.593;-2.7326,-.0128,.0415;-2.7345,-1.2527,-.8393;-.6912,-2.1266,-.5399;-.7921,-1.0665,-1.9567;-.6181,-1.0695,1.8615;-.6001,.6982,2.0183;-3.0733,-1.0733,1.9497;-3.072,.7008,2.1041;-.7866,1.5068,-1.6614;-.7536,2.1953,-.0203;-3.2472,1.3917,-1.5774;-3.2189,2.1444,.0371;-3.263,-1.1187,-1.7954;-3.1464,-2.1452,-.3441;1.1647,.0575,-.1162;1.8416,1.2314,-.1868;1.7871,-1.1161,.1773;3.2388,1.1435,.3824;1.5419,2.0812,-.8062;1.3376,-2.0062,.6225;3.8792,-.1011,-.2512;3.2284,1.0346,1.4806;3.8545,2.0228,.1423;4.0117,.0669,-1.3346;4.8655,-.3166,.186;3.1096,-1.2836,-.0697; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269309623 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.21,-1.2178,-.9425;-1.0465,.0244,-.0407;-1.1061,-.127,1.5015;-2.6531,-.1307,1.5609;-1.2311,1.4315,-.648;-2.7789,1.3875,-.5922;-2.7361,.0026,.0424;-2.7578,-1.2397,-.839;-.7116,-2.1123,-.5386;-.8121,-1.0524,-1.9555;-.6389,-1.0544,1.8657;-.6203,.7133,2.0214;-3.0981,-1.0579,1.9534;-3.0967,.7155,2.1079;-.8068,1.5236,-1.66;-.7742,2.2113,-.0184;-3.2722,1.4084,-1.5759;-3.244,2.161,.038;-3.2883,-1.1051,-1.794;-3.1714,-2.1313,-.3433;1.1581,.0732,-.1162;1.818,1.2458,-.1849;1.7646,-1.1001,.1804;3.2156,1.1595,.3873;1.5262,2.0874,-.8198;1.3164,-1.9845,.6382;3.8553,-.0856,-.2493;3.2075,1.0504,1.4847;3.8307,2.0387,.1454;3.9886,.0826,-1.3324;4.8407,-.3017,.1892;3.0859,-1.2693,-.0704; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269512533 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2089,-1.2198,-.9441;-1.0834,.0237,-.039;-1.1043,-.1272,1.504;-2.6533,-.1309,1.5633;-1.2299,1.4338,-.649;-2.7795,1.3897,-.5933;-2.7197,.0027,.0416;-2.7584,-1.2417,-.8405;-.7089,-2.1128,-.5387;-.8088,-1.053,-1.956;-.6362,-1.0546,1.8675;-.6172,.7134,2.0221;-3.0995,-1.0578,1.9553;-3.0979,.7151,2.1098;-.8033,1.5245,-1.6602;-.7719,2.2118,-.0182;-3.2741,1.4099,-1.5764;-3.2457,2.1625,.037;-3.2903,-1.1067,-1.7947;-3.1731,-2.1327,-.3445;1.1761,.0733,-.1183;1.8178,1.2448,-.1852;1.7656,-1.0987,.1821;3.2154,1.1607,.3912;1.5351,2.0763,-.8383;1.3187,-1.9759,.6555;3.8542,-.0851,-.2493;3.2097,1.0514,1.4878;3.8302,2.0396,.1471;3.9885,.0835,-1.3319;4.8383,-.3022,.1908;3.0851,-1.2705,-.0738; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269697723 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2078,-1.2217,-.9457;-1.1192,.0231,-.0373;-1.1022,-.1275,1.5063;-2.6542,-.1313,1.5662;-1.2286,1.436,-.6499;-2.7809,1.3923,-.5947;-2.7093,.0029,.0412;-2.7598,-1.2442,-.8424;-.7062,-2.1121,-.5376;-.8048,-1.0523,-1.9557;-.6323,-1.055,1.8673;-.6135,.7139,2.0212;-3.1009,-1.0581,1.9577;-3.0989,.7147,2.1124;-.7987,1.5237,-1.6598;-.7694,2.2112,-.0173;-3.2763,1.4119,-1.5772;-3.2475,2.1644,.0359;-3.2927,-1.1084,-1.7958;-3.1749,-2.1346,-.346;1.196,.0726,-.1209;1.8197,1.2446,-.1866;1.7682,-1.097,.1854;3.2156,1.1625,.3966;1.5476,2.0615,-.8635;1.322,-1.9631,.6804;3.8526,-.0844,-.2488;3.2113,1.0528,1.4928;3.8309,2.0407,.151;3.9884,.0866,-1.3308;4.8353,-.3032,.1928;3.0845,-1.2726,-.079; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269666321 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2082,-1.2236,-.947;-1.1539,.0225,-.0353;-1.1007,-.1277,1.5079;-2.6564,-.132,1.5706;-1.2286,1.4379,-.6507;-2.7839,1.396,-.5969;-2.7073,.003,.0414;-2.7628,-1.2477,-.8451;-.7054,-2.1108,-.5351;-.8022,-1.0507,-1.9547;-.6279,-1.0556,1.8637;-.6104,.7148,2.0183;-3.1027,-1.0587,1.962;-3.1001,.7144,2.1165;-.7946,1.5204,-1.659;-.7684,2.2101,-.0164;-3.2794,1.4149,-1.5792;-3.2499,2.1679,.034;-3.2961,-1.1112,-1.798;-3.1776,-2.1379,-.3483;1.216,.0725,-.1246;1.8272,1.2486,-.1913;1.7749,-1.0988,.1923;3.2178,1.1646,.4022;1.5561,2.0572,-.8757;1.3243,-1.9549,.6985;3.8522,-.0835,-.2472;3.2067,1.0541,1.4982;3.8369,2.0408,.1592;3.9883,.0936,-1.3281;4.8349,-.3047,.1934;3.0866,-1.2761,-.0856; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269244491 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2112,-1.2231,-.9474;-1.1674,.0224,-.0346;-1.1017,-.1289,1.5069;-2.6602,-.1337,1.5747;-1.2311,1.4379,-.6498;-2.7889,1.3995,-.598;-2.7211,.0029,.0423;-2.7681,-1.2503,-.8482;-.7045,-2.1068,-.5319;-.7982,-1.0476,-1.9524;-.6225,-1.0564,1.8571;-.606,.7139,2.0127;-3.1058,-1.06,1.9697;-3.1023,.7111,2.1255;-.7891,1.516,-1.6555;-.7669,2.2067,-.0136;-3.2854,1.422,-1.5806;-3.2549,2.1743,.0305;-3.3025,-1.1162,-1.8017;-3.183,-2.1433,-.3551;1.2319,.0725,-.128;1.8367,1.2521,-.1974;1.7829,-1.0986,.1991;3.2215,1.1658,.4088;1.5868,2.036,-.9258;1.3353,-1.9304,.7541;3.8541,-.0825,-.2452;3.2006,1.0541,1.5061;3.8479,2.0404,.1769;3.9902,.1065,-1.3238;4.8351,-.3083,.1958;3.0906,-1.2797,-.0932; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268781482 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2172,-1.2229,-.9462;-1.1904,.0221,-.0337;-1.1059,-.129,1.5054;-2.6647,-.1342,1.5782;-1.2366,1.4369,-.6498;-2.795,1.4018,-.5996;-2.7268,.0029,.0429;-2.7746,-1.2525,-.8496;-.7121,-2.1062,-.5291;-.8066,-1.0475,-1.9515;-.6286,-1.0578,1.8525;-.612,.7138,2.0111;-3.1074,-1.0613,1.9731;-3.1041,.7112,2.1292;-.7974,1.5132,-1.656;-.7736,2.2058,-.0139;-3.2884,1.4233,-1.583;-3.2582,2.1775,.0289;-3.3052,-1.1172,-1.8042;-3.1873,-2.1458,-.3566;1.2515,.0745,-.1308;1.8489,1.2528,-.2077;1.7936,-1.0961,.2087;3.2277,1.1659,.414;1.5868,2.0509,-.9037;1.3426,-1.9331,.7419;3.8608,-.0822,-.2419;3.191,1.0482,1.5086;3.8607,2.0374,.1888;3.9982,.1101,-1.3198;4.8431,-.3093,.1968;3.0972,-1.2827,-.0996; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0267884740 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2266,-1.2227,-.9446;-1.1985,.0221,-.0338;-1.1135,-.1294,1.5034;-2.6726,-.1346,1.5805;-1.2455,1.4353,-.6501;-2.8044,1.403,-.6003;-2.7419,.0029,.044;-2.7844,-1.2537,-.8497;-.7207,-2.1049,-.5256;-.8155,-1.0484,-1.9499;-.6357,-1.0587,1.8485;-.6184,.7132,2.0089;-3.114,-1.0616,1.9771;-3.1102,.7109,2.133;-.8067,1.5095,-1.6568;-.7808,2.2045,-.0155;-3.2969,1.4241,-1.5844;-3.267,2.1806,.0265;-3.3135,-1.1187,-1.8054;-3.1975,-2.1477,-.3579;1.2647,.0756,-.1338;1.8639,1.2559,-.2128;1.8072,-1.0939,.2112;3.238,1.1649,.4181;1.6025,2.0564,-.9113;1.3549,-1.9285,.7506;3.8729,-.0828,-.2383;3.1899,1.0427,1.5121;3.8768,2.0348,.2031;4.0154,.1133,-1.3146;4.8531,-.3119,.204;3.1078,-1.2845,-.1046; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0267084305 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2358,-1.2231,-.9442;-1.2157,.0219,-.0335;-1.1212,-.1303,1.5028;-2.681,-.1354,1.582;-1.2543,1.4352,-.6505;-2.814,1.4037,-.6001;-2.7479,.0029,.0446;-2.7944,-1.2542,-.8497;-.7285,-2.104,-.5243;-.8235,-1.0489,-1.9491;-.6426,-1.06,1.8462;-.6246,.7115,2.008;-3.1226,-1.0623,1.9783;-3.118,.71,2.135;-.8146,1.5083,-1.6569;-.7877,2.2036,-.0164;-3.3073,1.4246,-1.5837;-3.2763,2.1812,.0268;-3.3234,-1.1182,-1.8052;-3.2082,-2.148,-.3585;1.2778,.0779,-.1366;1.8781,1.2552,-.2173;1.8193,-1.0911,.2125;3.2494,1.1636,.4211;1.6225,2.0518,-.9233;1.3684,-1.9201,.7626;3.8864,-.0833,-.2346;3.1966,1.0404,1.5141;3.8888,2.0337,.2102;4.0357,.1146,-1.3097;4.8633,-.3151,.2136;3.1184,-1.2846,-.1081; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0266095427 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2459,-1.2233,-.9432;-1.2206,.0217,-.0338;-1.13,-.1308,1.5018;-2.6897,-.1356,1.5827;-1.2637,1.4342,-.651;-2.8238,1.4038,-.5997;-2.7635,.0029,.0455;-2.8046,-1.2543,-.849;-.7386,-2.1042,-.5227;-.8344,-1.0504,-1.9486;-.6516,-1.0611,1.8442;-.6331,.7105,2.0078;-3.131,-1.0626,1.9797;-3.1259,.7097,2.1368;-.8251,1.5068,-1.658;-.7967,2.2034,-.018;-3.3174,1.4252,-1.5833;-3.2851,2.1822,.0271;-3.333,-1.1184,-1.8049;-3.2188,-2.1484,-.3583;1.2891,.0789,-.1395;1.8935,1.2561,-.2213;1.8317,-1.0892,.2128;3.2618,1.1632,.4229;1.636,2.0563,-.9205;1.3795,-1.9188,.7589;3.9004,-.084,-.2307;3.2022,1.0384,1.5158;3.9042,2.0325,.2167;4.0571,.1149,-1.3045;4.8741,-.3176,.2235;3.1297,-1.2845,-.1105; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0265228166 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2556,-1.2242,-.9428;-1.2376,.0215,-.0335;-1.1383,-.1316,1.5017;-2.6987,-.136,1.5837;-1.2729,1.4341,-.6518;-2.8335,1.4042,-.5993;-2.7673,.0031,.0461;-2.8149,-1.2547,-.8483;-.7485,-2.1046,-.5214;-.8447,-1.0518,-1.9485;-.6592,-1.0623,1.8418;-.6413,.7094,2.0076;-3.1403,-1.0628,1.9805;-3.1342,.7095,2.1377;-.8354,1.5048,-1.6593;-.8047,2.2036,-.0203;-3.3282,1.4253,-1.5821;-3.2943,2.1823,.0281;-3.3435,-1.1182,-1.804;-3.2299,-2.1482,-.3573;1.3009,.0809,-.1424;1.9073,1.2562,-.2235;1.8431,-1.0874,.2106;3.2745,1.1625,.4243;1.6537,2.0564,-.9266;1.3901,-1.9163,.759;3.915,-.0848,-.2268;3.2111,1.0374,1.5165;3.9184,2.0314,.2211;4.0793,.1137,-1.2995;4.8854,-.3203,.2337;3.1411,-1.2841,-.1117; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0264207632 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2659,-1.2244,-.9421;-1.2415,.0213,-.0338;-1.1474,-.1323,1.5009;-2.7077,-.1364,1.5842;-1.2824,1.4331,-.6523;-2.8433,1.4043,-.5984;-2.7826,.0031,.0469;-2.8253,-1.2547,-.8474;-.7583,-2.105,-.5208;-.855,-1.053,-1.9481;-.6681,-1.0631,1.8407;-.6497,.7082,2.0075;-3.1494,-1.0632,1.9813;-3.1427,.709,2.1391;-.8455,1.5034,-1.6603;-.8124,2.2032,-.0222;-3.339,1.4264,-1.5809;-3.3031,2.1828,.0296;-3.3538,-1.1184,-1.8033;-3.2406,-2.1482,-.3566;1.3113,.0825,-.1458;1.9223,1.256,-.2268;1.8548,-1.0858,.2095;3.2875,1.1624,.4257;1.6686,2.0574,-.926;1.4006,-1.9149,.7557;3.9294,-.0854,-.2227;3.2212,1.0383,1.518;3.9316,2.0311,.2233;4.1003,.1131,-1.2943;4.8964,-.3228,.2438;3.1528,-1.2837,-.1129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0263278892 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2758,-1.2255,-.9418;-1.2576,.0208,-.0334;-1.156,-.1328,1.5009;-2.7169,-.1366,1.5852;-1.2914,1.4328,-.6532;-2.8529,1.4048,-.5978;-2.7874,.0032,.0475;-2.8357,-1.2551,-.8467;-.7687,-2.1058,-.5199;-.8658,-1.0542,-1.948;-.6768,-1.0641,1.8396;-.6581,.7075,2.0073;-3.1584,-1.0634,1.9822;-3.1512,.7089,2.1402;-.8557,1.5013,-1.6617;-.8205,2.203,-.0244;-3.3495,1.4272,-1.5797;-3.3114,2.1832,.031;-3.3642,-1.1185,-1.8024;-3.2513,-2.1481,-.3555;1.3231,.0835,-.149;1.9363,1.2567,-.2283;1.8662,-1.0844,.2058;3.3005,1.1624,.4266;1.6846,2.0599,-.9286;1.4101,-1.9149,.7491;3.9438,-.0863,-.2187;3.2305,1.0388,1.5187;3.9462,2.0306,.226;4.1206,.1116,-1.2894;4.9079,-.325,.2528;3.1645,-1.2832,-.1129; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0262249684 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2862,-1.2257,-.9412;-1.2633,.0206,-.0338;-1.1652,-.1335,1.5002;-2.726,-.137,1.5858;-1.301,1.4318,-.6537;-2.8626,1.405,-.5968;-2.8013,.0032,.0483;-2.8463,-1.2551,-.8458;-.7785,-2.1061,-.5193;-.8762,-1.0553,-1.9477;-.6849,-1.0647,1.838;-.6666,.7065,2.0069;-3.1676,-1.0638,1.983;-3.1597,.7085,2.1414;-.8659,1.4994,-1.6626;-.8284,2.2025,-.0263;-3.3602,1.4282,-1.5783;-3.3199,2.1837,.0326;-3.3746,-1.1186,-1.8017;-3.262,-2.1481,-.3546;1.3342,.0858,-.1534;1.9512,1.2564,-.2311;1.8777,-1.0834,.2039;3.3136,1.1622,.4282;1.7001,2.061,-.928;1.4198,-1.9133,.7465;3.958,-.0868,-.2148;3.2411,1.0398,1.5202;3.9592,2.0304,.2282;4.1402,.1109,-1.2846;4.9194,-.3272,.2615;3.1766,-1.283,-.1133; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0261254557 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2965,-1.2268,-.9408;-1.2775,.0199,-.0334;-1.174,-.1339,1.5003;-2.7353,-.1372,1.5867;-1.3101,1.4312,-.6545;-2.8721,1.4055,-.5961;-2.808,.0034,.049;-2.8568,-1.2554,-.845;-.7889,-2.107,-.5187;-.887,-1.0565,-1.9474;-.6938,-1.0654,1.8373;-.6751,.7059,2.0066;-3.1767,-1.0639,1.9839;-3.1683,.7084,2.1427;-.8761,1.4973,-1.6639;-.8361,2.2019,-.0284;-3.3706,1.4292,-1.577;-3.3281,2.1843,.0341;-3.3852,-1.1187,-1.8008;-3.2729,-2.1481,-.3535;1.346,.0862,-.157;1.9655,1.2574,-.2327;1.8893,-1.0819,.1997;3.3267,1.1623,.4294;1.7165,2.0634,-.9306;1.4294,-1.9133,.738;3.9723,-.0874,-.211;3.2507,1.0401,1.5213;3.9736,2.03,.2311;4.159,.1097,-1.2801;4.9312,-.329,.2694;3.1887,-1.2825,-.1126; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0260205658 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.307,-1.2272,-.9403;-1.2847,.0197,-.0338;-1.1831,-.1345,1.4997;-2.7445,-.1375,1.5873;-1.3197,1.4302,-.6551;-2.8819,1.4057,-.5949;-2.8201,.0034,.0498;-2.8676,-1.2554,-.8441;-.7992,-2.1075,-.518;-.8979,-1.0577,-1.9473;-.7021,-1.0661,1.836;-.6838,.7051,2.0062;-3.1859,-1.0643,1.9847;-3.1769,.708,2.1438;-.8869,1.4952,-1.6651;-.8439,2.2013,-.0306;-3.3815,1.4303,-1.5754;-3.3366,2.1847,.036;-3.3959,-1.1187,-1.8;-3.284,-2.1479,-.3525;1.3573,.0888,-.1623;1.9803,1.257,-.2352;1.9009,-1.0809,.1972;3.3397,1.162,.431;1.732,2.0654,-.929;1.4385,-1.9116,.7357;3.9866,-.0879,-.2071;3.2611,1.0406,1.5227;3.9869,2.0296,.234;4.1784,.1089,-1.2754;4.943,-.3308,.2777;3.201,-1.2822,-.1124; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0259166255 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3176,-1.2284,-.94;-1.2972,.0189,-.0335;-1.192,-.135,1.4996;-2.7536,-.1377,1.5882;-1.3288,1.4295,-.656;-2.8914,1.4062,-.594;-2.8282,.0036,.0506;-2.8784,-1.2555,-.8433;-.8099,-2.1085,-.5176;-.9089,-1.0592,-1.9471;-.7106,-1.0665,1.8354;-.6924,.7047,2.0058;-3.1949,-1.0645,1.9855;-3.1856,.7077,2.1452;-.8973,1.4929,-1.6666;-.8511,2.2005,-.0329;-3.3921,1.4315,-1.5738;-3.3446,2.1852,.0379;-3.4068,-1.1186,-1.799;-3.2952,-2.1477,-.3514;1.369,.0891,-.1665;1.9949,1.2582,-.237;1.9124,-1.0792,.1927;3.3527,1.162,.4325;1.7493,2.0674,-.9325;1.4477,-1.9113,.7258;4.0007,-.0885,-.2031;3.2709,1.0408,1.5241;4.001,2.0292,.2371;4.1969,.1078,-1.2707;4.9547,-.3326,.2854;3.2132,-1.2818,-.1113; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0258097063 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3282,-1.229,-.9395;-1.3058,.0186,-.0338;-1.2009,-.1355,1.4992;-2.7627,-.1381,1.589;-1.3384,1.4285,-.6567;-2.901,1.4065,-.5927;-2.8392,.0036,.0515;-2.8892,-1.2555,-.8424;-.8204,-2.1092,-.5168;-.92,-1.0606,-1.947;-.7192,-1.0671,1.8345;-.7011,.7041,2.0053;-3.2038,-1.065,1.9863;-3.1942,.7073,2.1465;-.9083,1.4908,-1.6681;-.8589,2.1999,-.0353;-3.4031,1.4328,-1.5719;-3.3528,2.1856,.0401;-3.4177,-1.1183,-1.7981;-3.3065,-2.1474,-.3504;1.3809,.0918,-.1724;2.0096,1.2579,-.2395;1.9238,-1.0785,.1897;3.3655,1.1617,.4343;1.7649,2.0699,-.9306;1.457,-1.9097,.7239;4.0149,-.089,-.199;3.2805,1.041,1.5256;4.0144,2.0288,.2406;4.216,.107,-1.2657;4.9665,-.3343,.2938;3.2256,-1.2815,-.1106; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0257027221 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3389,-1.2302,-.9391;-1.3172,.0177,-.0336;-1.2097,-.136,1.4991;-2.7717,-.1383,1.5899;-1.3474,1.4275,-.6576;-2.9104,1.407,-.5917;-2.8482,.0039,.0523;-2.9001,-1.2555,-.8415;-.8316,-2.1105,-.5163;-.931,-1.0622,-1.9468;-.7275,-1.0675,1.8337;-.7095,.7037,2.0047;-3.2127,-1.0652,1.9872;-3.2027,.707,2.1479;-.9188,1.4882,-1.6696;-.866,2.1989,-.0377;-3.4138,1.4342,-1.57;-3.3605,2.1863,.0422;-3.4286,-1.118,-1.7971;-3.318,-2.1471,-.3494;1.3931,.0922,-.1772;2.0242,1.2593,-.2416;1.9353,-1.0767,.1851;3.3782,1.1616,.4362;1.7832,2.0714,-.9356;1.4658,-1.9096,.7124;4.0288,-.0895,-.1948;3.2897,1.041,1.5272;4.0283,2.0283,.2444;4.2343,.106,-1.2607;4.9781,-.3358,.3018;3.2378,-1.2811,-.1094; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0255948130 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3495,-1.231,-.9386;-1.3267,.0174,-.0339;-1.2185,-.1364,1.4987;-2.7806,-.1387,1.5908;-1.3569,1.4266,-.6584;-2.9199,1.4074,-.5903;-2.8583,.0038,.0533;-2.911,-1.2555,-.8406;-.8423,-2.1113,-.5155;-.942,-1.0638,-1.9466;-.7359,-1.068,1.833;-.7181,.7033,2.0042;-3.2214,-1.0657,1.9882;-3.2111,.7065,2.1493;-.9298,1.4861,-1.6711;-.8739,2.1983,-.04;-3.4248,1.4355,-1.5679;-3.3685,2.1866,.0446;-3.4396,-1.1175,-1.7962;-3.3295,-2.1468,-.3486;1.4054,.0949,-.1836;2.039,1.2593,-.2445;1.9465,-1.076,.1815;3.3907,1.1613,.4382;1.799,2.0744,-.9336;1.4747,-1.9078,.711;4.0429,-.09,-.1903;3.2983,1.041,1.529;4.0416,2.0279,.2487;4.2534,.1054,-1.2553;4.9896,-.3375,.3106;3.2501,-1.2808,-.1085; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0254851483 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3604,-1.2323,-.9382;-1.3367,.0163,-.0338;-1.2273,-.1368,1.4986;-2.7894,-.1388,1.5918;-1.366,1.4255,-.6593;-2.9293,1.4078,-.589;-2.8677,.0041,.0543;-2.9219,-1.2554,-.8396;-.854,-2.113,-.5149;-.9532,-1.0659,-1.9464;-.7443,-1.0683,1.8327;-.7266,.703,2.0036;-3.2301,-1.066,1.9889;-3.2196,.7062,2.1508;-.9406,1.4835,-1.6728;-.8811,2.1972,-.0426;-3.4357,1.4368,-1.5658;-3.3761,2.1872,.047;-3.4507,-1.1168,-1.795;-3.3413,-2.1462,-.3475;1.4172,.0955,-.1891;2.0537,1.2605,-.2469;1.9578,-1.0742,.1766;3.4031,1.1612,.4404;1.8185,2.0754,-.9399;1.4832,-1.908,.6975;4.0568,-.0904,-.1857;3.3069,1.0406,1.5309;4.0552,2.0274,.2534;4.2721,.1046,-1.2497;5.001,-.339,.3193;3.2623,-1.2803,-.1073; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0253770048 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3711,-1.2333,-.9377;-1.3468,.0159,-.034;-1.2358,-.1372,1.4984;-2.7981,-.1393,1.5928;-1.3754,1.4246,-.6602;-2.9387,1.4081,-.5875;-2.8772,.004,.0553;-2.9329,-1.2553,-.8388;-.8651,-2.1141,-.5139;-.9642,-1.0679,-1.9462;-.7527,-1.0686,1.8323;-.735,.7027,2.0031;-3.2385,-1.0666,1.99;-3.228,.7055,2.1523;-.9516,1.4814,-1.6744;-.8889,2.1967,-.0452;-3.4468,1.4381,-1.5634;-3.3838,2.1875,.0497;-3.4616,-1.1161,-1.7941;-3.3529,-2.1459,-.3468;1.4293,.0981,-.1961;2.0687,1.2605,-.2502;1.9688,-1.0734,.172;3.4154,1.1609,.4427;1.8344,2.0789,-.9373;1.4916,-1.906,.6959;4.0708,-.0909,-.1806;3.3146,1.0406,1.5328;4.0685,2.0269,.2582;4.2916,.104,-1.2436;5.0121,-.3408,.3292;3.2744,-1.28,-.1062; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0252666598 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3821,-1.2347,-.9372;-1.356,.0148,-.034;-1.2444,-.1376,1.4983;-2.8067,-.1394,1.5938;-1.3845,1.4232,-.6611;-2.9479,1.4085,-.586;-2.887,.0043,.0564;-2.9439,-1.255,-.8377;-.8771,-2.116,-.5132;-.9754,-1.0703,-1.946;-.761,-1.0689,1.8322;-.7433,.7025,2.0023;-3.2469,-1.0669,1.9909;-3.2362,.7052,2.1539;-.9626,1.4785,-1.6762;-.8959,2.1954,-.0479;-3.4577,1.4395,-1.5611;-3.3911,2.1881,.0523;-3.4727,-1.1151,-1.7929;-3.3649,-2.1452,-.3457;1.4413,.0991,-.2025;2.0835,1.2619,-.2528;1.9799,-1.0715,.1671;3.4273,1.1607,.4453;1.8549,2.0796,-.945;1.4996,-1.9062,.6814;4.0845,-.0913,-.1754;3.3223,1.0401,1.5349;4.0817,2.0263,.2637;4.3107,.1033,-1.2372;5.023,-.3424,.3388;3.2864,-1.2795,-.1051; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0251594991 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3928,-1.2359,-.9366;-1.3666,.0142,-.034;-1.2527,-.138,1.4982;-2.8152,-.1398,1.5949;-1.3936,1.4223,-.662;-2.957,1.4088,-.5845;-2.8959,.0042,.0575;-2.9549,-1.255,-.8368;-.8884,-2.1173,-.512;-.9863,-1.0724,-1.9457;-.769,-1.0691,1.8319;-.7514,.7023,2.0017;-3.255,-1.0674,1.9921;-3.2443,.7046,2.1556;-.9733,1.4762,-1.6778;-.9034,2.1948,-.0505;-3.4685,1.4408,-1.5586;-3.3985,2.1884,.055;-3.4836,-1.1143,-1.7919;-3.3767,-2.1449,-.3451;1.4539,.1016,-.2101;2.0985,1.2622,-.2566;1.9905,-1.0707,.1614;3.4392,1.1605,.4479;1.871,2.0834,-.9428;1.5074,-1.9041,.6786;4.0983,-.0919,-.1697;3.3288,1.0401,1.5371;4.0948,2.0258,.2695;4.3303,.1027,-1.2303;5.0337,-.3443,.3496;3.2982,-1.2791,-.1036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0250498023 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4039,-1.2374,-.9361;-1.3749,.013,-.0342;-1.2611,-.1384,1.4979;-2.8235,-.14,1.596;-1.4028,1.4207,-.6631;-2.9662,1.4092,-.5828;-2.9058,.0045,.0588;-2.9659,-1.2546,-.8356;-.9007,-2.1194,-.5112;-.9978,-1.0752,-1.9454;-.7769,-1.0693,1.8317;-.7595,.7022,2.0008;-3.2631,-1.0678,1.993;-3.2522,.7042,2.1574;-.9846,1.4732,-1.6798;-.9102,2.1933,-.0535;-3.4795,1.4422,-1.556;-3.4055,2.189,.0579;-3.4948,-1.1131,-1.7905;-3.3888,-2.144,-.3438;1.4658,.1031,-.2177;2.1133,1.2635,-.2597;2.0013,-1.0686,.1564;3.4506,1.1601,.451;1.8922,2.0842,-.9507;1.5149,-1.904,.664;4.1119,-.0924,-.1637;3.3352,1.0392,1.5396;4.1077,2.025,.2761;4.3501,.1021,-1.223;5.0441,-.3459,.3606;3.3101,-1.2787,-.1026; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0249450267 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4147,-1.2388,-.9355;-1.3859,.0124,-.0342;-1.2688,-.1388,1.4978;-2.8314,-.1405,1.5974;-1.4117,1.4197,-.6642;-2.9751,1.4095,-.5812;-2.9144,.0044,.0601;-2.977,-1.2546,-.8346;-.9121,-2.1208,-.5101;-1.0088,-1.0776,-1.9451;-.7838,-1.0694,1.8312;-.7671,.7021,2;-3.2705,-1.0685,1.9945;-3.2597,.7034,2.1595;-.9952,1.4706,-1.6817;-.9174,2.1926,-.0565;-3.4903,1.4436,-1.5533;-3.4124,2.1895,.0608;-3.5058,-1.1122,-1.7893;-3.4007,-2.1438,-.343;1.4784,.1054,-.2261;2.1285,1.2642,-.2638;2.0115,-1.0676,.1495;3.4621,1.16,.4541;1.9091,2.0881,-.9496;1.5215,-1.902,.6585;4.1253,-.0929,-.1572;3.3406,1.0394,1.5421;4.1206,2.0245,.2826;4.3698,.1013,-1.215;5.0541,-.348,.3726;3.3216,-1.2782,-.1007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268927977 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2115,-1.2136,-.9394;-.973,.0257,-.0441;-1.1083,-.1265,1.4962;-2.6531,-.1302,1.5556;-1.2326,1.4269,-.6459;-2.7782,1.3826,-.59;-2.775,.0022,.0444;-2.7571,-1.2353,-.8358;-.7168,-2.1105,-.5373;-.8181,-1.0502,-1.9541;-.6433,-1.0543,1.8611;-.6259,.7134,2.0189;-3.0945,-1.0582,1.9498;-3.0933,.7165,2.1041;-.8124,1.5204,-1.659;-.7789,2.2096,-.0184;-3.2681,1.4054,-1.5751;-3.2397,2.1582,.04;-3.2837,-1.1019,-1.7929;-3.1674,-2.1287,-.3411;1.1253,.0722,-.1123;1.8192,1.2475,-.1848;1.7635,-1.1018,.1779;3.216,1.1578,.3813;1.5116,2.1055,-.7887;1.3127,-1.9975,.6105;3.857,-.0863,-.2493;3.2034,1.0491,1.4802;3.8323,2.0373,.1432;3.9888,.0816,-1.3331;4.8444,-.3011,.1867;3.0873,-1.2676,-.0652; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268750560 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2118,-1.2114,-.9378;-.9369,.0265,-.0459;-1.1088,-.1263,1.4934;-2.6532,-.13,1.5525;-1.2328,1.4245,-.6448;-2.7779,1.3799,-.5887;-2.7967,.0019,.0456;-2.7567,-1.2328,-.834;-.7194,-2.1096,-.5365;-.8208,-1.0492,-1.9534;-.6451,-1.0543,1.8589;-.6284,.7136,2.0177;-3.0921,-1.0584,1.9482;-3.0909,.717,2.1023;-.8148,1.5188,-1.6585;-.7813,2.2089,-.0184;-3.2656,1.4041,-1.5748;-3.237,2.1569,.0409;-3.2809,-1.1004,-1.7924;-3.1649,-2.1275,-.3401;1.1101,.0716,-.1105;1.8198,1.248,-.1849;1.7632,-1.1022,.1769;3.2161,1.1571,.3788;1.505,2.1133,-.7744;1.3112,-2.0029,.5982;3.8577,-.0865,-.2493;3.2015,1.0487,1.4783;3.8329,2.0366,.1422;3.9889,.081,-1.3333;4.8459,-.3009,.1858;3.0877,-1.2669,-.0631; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268571561 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2115,-1.2091,-.9362;-.9015,.0272,-.0476;-1.1087,-.126,1.4904;-2.6531,-.1297,1.549;-1.2325,1.4219,-.6437;-2.7773,1.3767,-.5873;-2.8201,.0017,.0469;-2.7562,-1.23,-.8319;-.722,-2.1092,-.5361;-.8232,-1.0485,-1.9531;-.6467,-1.0544,1.8574;-.6308,.7136,2.0172;-3.089,-1.0585,1.947;-3.0879,.7174,2.101;-.8169,1.5178,-1.6583;-.7837,2.2087,-.0186;-3.2625,1.4032,-1.5746;-3.2336,2.1561,.0416;-3.2776,-1.0992,-1.7922;-3.1618,-2.1266,-.3394;1.0959,.0711,-.1086;1.8199,1.2481,-.1852;1.7628,-1.1024,.176;3.2163,1.1563,.3765;1.4987,2.1203,-.7602;1.31,-2.0077,.5864;3.8584,-.0866,-.2493;3.1997,1.0484,1.4765;3.8332,2.0361,.1412;3.9889,.0801,-1.3336;4.847,-.3008,.185;3.0877,-1.2662,-.0611; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268392262 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2107,-1.2065,-.9344;-.8667,.0279,-.0492;-1.1082,-.1257,1.4872;-2.6528,-.1294,1.545;-1.2317,1.4191,-.6426;-2.7766,1.3731,-.5858;-2.8445,.0014,.0482;-2.7554,-1.2268,-.8296;-.7247,-2.1094,-.5362;-.8256,-1.0485,-1.953;-.6482,-1.0544,1.8565;-.6331,.7134,2.0173;-3.0854,-1.0586,1.9461;-3.0843,.7177,2.0999;-.819,1.5175,-1.6582;-.7864,2.2091,-.0192;-3.2591,1.4026,-1.5745;-3.2297,2.1554,.042;-3.2737,-1.0984,-1.7921;-3.1582,-2.1259,-.339;1.0824,.0708,-.1065;1.8194,1.2477,-.1854;1.7621,-1.1024,.175;3.2163,1.1555,.3742;1.4923,2.1271,-.7456;1.3088,-2.0122,.5746;3.8591,-.0867,-.2494;3.198,1.0482,1.4745;3.8329,2.0356,.1398;3.989,.079,-1.3339;4.8479,-.3007,.1844;3.0874,-1.2654,-.0591; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268224531 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2096,-1.2037,-.9325;-.8325,.0287,-.0508;-1.1073,-.1254,1.4835;-2.6523,-.1291,1.5407;-1.2305,1.416,-.6413;-2.7756,1.3692,-.5841;-2.8693,.0011,.0496;-2.7543,-1.2233,-.8272;-.7276,-2.1099,-.5366;-.8281,-1.0489,-1.9531;-.6498,-1.0543,1.8561;-.6355,.713,2.018;-3.0813,-1.0586,1.9455;-3.0802,.7178,2.099;-.8212,1.5177,-1.6582;-.7892,2.21,-.0199;-3.2552,1.4022,-1.5743;-3.2252,2.155,.0421;-3.2693,-1.0978,-1.792;-3.1541,-2.1253,-.3389;1.0695,.0706,-.1044;1.8183,1.247,-.1857;1.7611,-1.1024,.1739;3.2161,1.1546,.3719;1.4858,2.1337,-.7306;1.3075,-2.0166,.5627;3.8598,-.0867,-.2496;3.1963,1.0481,1.4724;3.8321,2.0352,.1382;3.989,.0775,-1.3342;4.8486,-.3006,.1839;3.0869,-1.2644,-.0571; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268080110 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.208,-1.2006,-.9303;-.7988,.0294,-.0523;-1.106,-.125,1.4795;-2.6516,-.1287,1.536;-1.2288,1.4126,-.6399;-2.7743,1.365,-.5824;-2.8944,.0009,.0509;-2.7531,-1.2196,-.8245;-.7308,-2.1106,-.5374;-.8308,-1.0498,-1.9533;-.6516,-1.0541,1.8561;-.6381,.7125,2.0192;-3.0767,-1.0584,1.9449;-3.0755,.7177,2.0982;-.8237,1.5185,-1.6583;-.7924,2.2112,-.0209;-3.2508,1.4019,-1.5741;-3.2201,2.1546,.0421;-3.2644,-1.0974,-1.7919;-3.1496,-2.1246,-.3389;1.0571,.0704,-.102;1.8166,1.246,-.1858;1.7595,-1.1022,.1727;3.2158,1.1536,.3695;1.4789,2.1402,-.715;1.3062,-2.0211,.5506;3.8605,-.0868,-.2498;3.1948,1.0479,1.4702;3.8308,2.0349,.1362;3.9892,.0757,-1.3347;4.8493,-.3006,.1836;3.086,-1.2632,-.0549; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0267968268 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2059,-1.197,-.9279;-.7656,.0302,-.0538;-1.1042,-.1246,1.4751;-2.6508,-.1284,1.531;-1.2266,1.4088,-.6384;-2.7729,1.3606,-.5805;-2.9196,.0006,.0523;-2.7516,-1.2156,-.8217;-.7342,-2.1116,-.5384;-.8336,-1.0509,-1.9536;-.6537,-1.0538,1.8565;-.6409,.7118,2.0207;-3.0715,-1.0582,1.9444;-3.0704,.7176,2.0975;-.8265,1.5197,-1.6584;-.7959,2.2127,-.0222;-3.246,1.4018,-1.5738;-3.2145,2.1543,.0418;-3.259,-1.0971,-1.7918;-3.1444,-2.1239,-.3391;1.045,.0702,-.0995;1.8142,1.2446,-.1859;1.7574,-1.1019,.1713;3.2152,1.1525,.367;1.4716,2.1464,-.6985;1.3047,-2.0255,.538;3.8611,-.0869,-.2501;3.1935,1.0477,1.4679;3.8289,2.0347,.1337;3.9894,.0737,-1.3352;4.8498,-.3006,.1834;3.0849,-1.2618,-.0527; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0267898717 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2032,-1.1931,-.9252;-.7333,.031,-.0552;-1.1019,-.1241,1.4701;-2.6498,-.128,1.5257;-1.2238,1.4046,-.6367;-2.7713,1.3557,-.5785;-2.9449,.0004,.0536;-2.75,-1.2112,-.8187;-.7379,-2.1126,-.5396;-.8366,-1.0522,-1.9538;-.656,-1.0535,1.857;-.644,.711,2.0224;-3.0657,-1.0578,1.9439;-3.0646,.7173,2.0968;-.8295,1.5212,-1.6585;-.7996,2.2143,-.0235;-3.2405,1.4017,-1.5735;-3.2081,2.1541,.0414;-3.2528,-1.097,-1.7917;-3.1387,-2.1232,-.3395;1.0334,.0701,-.0969;1.8111,1.243,-.1858;1.7548,-1.1016,.1696;3.2143,1.1513,.3642;1.4636,2.1526,-.6809;1.303,-2.0301,.5249;3.8617,-.0871,-.2504;3.1924,1.0475,1.4653;3.8263,2.0346,.1307;3.9898,.0713,-1.3359;4.8502,-.3006,.1834;3.0834,-1.2602,-.0502; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0267880554 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1998,-1.1886,-.9222;-.7019,.0319,-.0565;-1.0989,-.1236,1.4646;-2.6486,-.1275,1.52;-1.2203,1.3999,-.6349;-2.7695,1.3505,-.5763;-2.9702,.0001,.055;-2.7481,-1.2065,-.8154;-.7416,-2.1136,-.5408;-.8396,-1.0535,-1.954;-.6583,-1.0531,1.8575;-.6471,.71,2.0242;-3.0592,-1.0575,1.9436;-3.0581,.717,2.0962;-.8326,1.5229,-1.6585;-.8035,2.2159,-.0249;-3.2343,1.4017,-1.5732;-3.201,2.154,.0408;-3.2459,-1.0969,-1.7916;-3.1322,-2.1226,-.34;1.0225,.07,-.0941;1.8073,1.241,-.1855;1.7516,-1.1012,.1677;3.213,1.1501,.3611;1.4549,2.1585,-.662;1.3009,-2.0347,.511;3.8621,-.0873,-.2508;3.1914,1.0473,1.4624;3.8229,2.0346,.1271;3.9903,.0685,-1.3366;4.8504,-.3007,.1836;3.0815,-1.2583,-.0475; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0267926582 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1955,-1.1836,-.9188;-.672,.0327,-.0578;-1.0953,-.1231,1.4584;-2.6472,-.1271,1.5138;-1.216,1.3946,-.6328;-2.7674,1.3449,-.574;-2.9955,-.0002,.0563;-2.746,-1.2015,-.8119;-.7452,-2.1143,-.542;-.8424,-1.0546,-1.9539;-.6605,-1.0527,1.8577;-.6501,.7091,2.0257;-3.0517,-1.057,1.9433;-3.0507,.7165,2.0956;-.8356,1.5244,-1.6584;-.8073,2.2174,-.0263;-3.2273,1.4017,-1.5729;-3.1929,2.154,.04;-3.238,-1.097,-1.7916;-3.1248,-2.1219,-.3406;1.0125,.0699,-.091;1.8028,1.2388,-.1848;1.7478,-1.1009,.1654;3.2113,1.1487,.3575;1.4445,2.1644,-.641;1.2981,-2.0395,.4958;3.8624,-.0876,-.2513;3.1907,1.0473,1.4591;3.8185,2.0347,.1226;3.9908,.065,-1.3376;4.8503,-.3007,.184;3.0791,-1.2561,-.0444; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268047472 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1903,-1.1779,-.915;-.6441,.0336,-.0589;-1.091,-.1224,1.4514;-2.6455,-.1266,1.5072;-1.2107,1.3887,-.6305;-2.7649,1.3389,-.5716;-3.021,-.0004,.0576;-2.7435,-1.196,-.8082;-.7484,-2.1145,-.5428;-.8445,-1.0551,-1.9534;-.6624,-1.0522,1.8571;-.6528,.7081,2.0267;-3.0433,-1.0565,1.943;-3.0424,.716,2.095;-.8381,1.5255,-1.6582;-.8107,2.2182,-.0274;-3.2192,1.4018,-1.5727;-3.1838,2.154,.039;-3.229,-1.0972,-1.7917;-3.1163,-2.1211,-.3413;1.004,.0699,-.0878;1.7973,1.2364,-.1836;1.7433,-1.1008,.1626;3.2089,1.1474,.3534;1.4323,2.1701,-.6174;1.2944,-2.0445,.4791;3.8622,-.088,-.252;3.1902,1.0476,1.4552;3.8129,2.0351,.1169;3.9914,.0606,-1.3387;4.8496,-.3008,.1848;3.076,-1.2537,-.0408; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268257112 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1839,-1.1713,-.9107;-.6192,.0346,-.0598;-1.0857,-.1216,1.4435;-2.6435,-.126,1.5002;-1.2045,1.382,-.6279;-2.762,1.3324,-.569;-3.0462,-.0007,.059;-2.7405,-1.1901,-.8041;-.7507,-2.1137,-.5429;-.8457,-1.0545,-1.9523;-.6635,-1.0517,1.8553;-.6547,.7072,2.0266;-3.0336,-1.056,1.9427;-3.0329,.7155,2.0945;-.8397,1.5255,-1.6575;-.8135,2.2181,-.0281;-3.2099,1.4017,-1.5725;-3.1734,2.1541,.0378;-3.2187,-1.0975,-1.7918;-3.1065,-2.1204,-.3421;.9976,.0697,-.0845;1.791,1.2339,-.1817;1.7382,-1.1011,.1592;3.2057,1.1461,.3483;1.4176,2.1757,-.5902;1.2893,-2.0499,.4601;3.8614,-.0886,-.2528;3.19,1.0485,1.4505;3.806,2.0357,.1094;3.9917,.0551,-1.3401;4.8479,-.3007,.186;3.0721,-1.2509,-.0365; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268563950 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1766,-1.1637,-.9057;-.5984,.0355,-.0605;-1.0797,-.1208,1.4346;-2.6409,-.1255,1.4929;-1.1972,1.3744,-.625;-2.7584,1.3256,-.5663;-3.0704,-.0009,.0602;-2.7369,-1.184,-.7999;-.7515,-2.1112,-.5419;-.845,-1.0521,-1.95;-.6633,-1.0512,1.8515;-.6552,.7064,2.0248;-3.0228,-1.0555,1.9424;-3.0223,.7149,2.0939;-.8397,1.5239,-1.6561;-.8149,2.2164,-.028;-3.1994,1.4016,-1.5725;-3.1619,2.1543,.0364;-3.2071,-1.0978,-1.792;-3.0954,-2.1196,-.3429;.9936,.0695,-.0811;1.7838,1.2317,-.1785;1.7325,-1.1023,.1547;3.2015,1.1453,.3421;1.3997,2.1812,-.5584;1.2825,-2.0557,.4383;3.8594,-.0894,-.2539;3.1904,1.0507,1.4447;3.7977,2.0366,.0995;3.9914,.0478,-1.3419;4.845,-.3003,.1877;3.0673,-1.248,-.0311; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0268965533 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1683,-1.1553,-.9003;-.5825,.0364,-.0609;-1.0731,-.1199,1.4248;-2.6376,-.125,1.4858;-1.1892,1.3661,-.6218;-2.7541,1.319,-.5639;-3.0917,-.0011,.0613;-2.7322,-1.1779,-.7959;-.7501,-2.1067,-.5394;-.8419,-1.0476,-1.9466;-.6615,-1.0507,1.8454;-.6539,.7057,2.0208;-3.0111,-1.0551,1.942;-3.0108,.7143,2.0933;-.8372,1.5203,-1.654;-.8144,2.2128,-.0269;-3.1877,1.4012,-1.5727;-3.1494,2.1545,.0346;-3.1942,-1.098,-1.7923;-3.083,-2.1187,-.3437;.9918,.0691,-.0779;1.7757,1.2305,-.1735;1.7262,-1.1048,.1487;3.1965,1.1454,.3343;1.3784,2.1868,-.5213;1.2733,-2.0623,.4129;3.8556,-.0904,-.2554;3.1922,1.0557,1.4376;3.7883,2.0378,.0856;3.9892,.0384,-1.3442;4.84,-.2992,.1894;3.0615,-1.2454,-.0242; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0269428844 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1596,-1.1467,-.8951;-.5711,.0373,-.0608;-1.0665,-.1191,1.4155;-2.6336,-.1246,1.4796;-1.1811,1.3583,-.6186;-2.7488,1.3134,-.5621;-3.1071,-.0013,.062;-2.7264,-1.1726,-.7926;-.7465,-2.1008,-.5362;-.836,-1.0413,-1.9423;-.6577,-1.0504,1.8377;-.6503,.705,2.0154;-2.9996,-1.0547,1.9414;-2.9996,.7136,2.0928;-.8318,1.5152,-1.6512;-.8112,2.2076,-.0249;-3.1757,1.4004,-1.5732;-3.1373,2.1546,.0325;-3.1812,-1.0982,-1.7926;-3.0699,-2.1179,-.3445;.9908,.0682,-.0751;1.7664,1.2307,-.1658;1.7192,-1.1089,.1406;3.1907,1.1473,.3247;1.354,2.1921,-.4793;1.2631,-2.0696,.3852;3.8487,-.0918,-.2574;3.1972,1.0661,1.429;3.7787,2.0393,.0654;3.9827,.0265,-1.3474;4.8326,-.2969,.1899;3.055,-1.2439,-.015; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270169037 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1493,-1.1422,-.8924;-.5679,.0374,-.0612;-1.0563,-.1185,1.4103;-2.6409,-.1233,1.4698;-1.1709,1.354,-.6174;-2.7543,1.3042,-.5585;-3.0978,-.001,.0617;-2.7317,-1.1648,-.7863;-.7447,-2.1,-.5302;-.8322,-1.0342,-1.942;-.6562,-1.0549,1.8323;-.647,.7096,2.011;-2.9807,-1.0599,1.9414;-2.9812,.7197,2.0931;-.8278,1.5096,-1.6533;-.8085,2.2044,-.0189;-3.1573,1.3979,-1.5798;-3.1181,2.1593,.0343;-3.1613,-1.0964,-1.799;-3.0506,-2.1211,-.3412;.9932,.0701,-.074;1.7574,1.2298,-.1582;1.7172,-1.113,.1354;3.1855,1.1496,.3181;1.3237,2.1964,-.4315;1.2511,-2.077,.3542;3.8439,-.0916,-.2585;3.2081,1.0807,1.4237;3.7672,2.0401,.039;3.9739,.0081,-1.3506;4.8253,-.2986,.1918;3.0458,-1.2439,-.009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270713624 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1397,-1.1371,-.8906;-.5534,.0379,-.0615;-1.0477,-.119,1.405;-2.6373,-.1235,1.4655;-1.1624,1.3501,-.6151;-2.7499,1.3006,-.5571;-3.0954,-.001,.0616;-2.7266,-1.161,-.7845;-.7365,-2.0956,-.5305;-.8239,-1.0307,-1.9406;-.6493,-1.0548,1.8288;-.6388,.708,2.0071;-2.9833,-1.0574,1.9326;-2.9835,.7174,2.085;-.8193,1.5087,-1.6501;-.8024,2.2004,-.016;-3.1583,1.3909,-1.5747;-3.1205,2.1503,.035;-3.1625,-1.0904,-1.792;-3.0514,-2.1132,-.339;.9884,.068,-.0718;1.7448,1.234,-.1449;1.7056,-1.1188,.1248;3.179,1.155,.3085;1.3224,2.1837,-.4315;1.2432,-2.0748,.3542;3.8317,-.0935,-.2611;3.2209,1.0986,1.416;3.7601,2.0419,.016;3.9609,.002,-1.3535;4.8153,-.2964,.1877;3.0384,-1.2449,.0011; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0270822336 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1324,-1.1353,-.8916;-.5613,.0374,-.0612;-1.0412,-.1202,1.4037;-2.634,-.124,1.4636;-1.1558,1.3498,-.6135;-2.7455,1.2996,-.5574;-3.0912,-.0012,.0609;-2.7215,-1.1596,-.7851;-.7279,-2.0939,-.5348;-.8152,-1.0276,-1.9411;-.642,-1.0559,1.8267;-.6292,.7049,2.0059;-2.9842,-1.0585,1.9246;-2.9841,.717,2.079;-.8081,1.5131,-1.646;-.7999,2.1986,-.0103;-3.1571,1.3846,-1.5732;-3.1212,2.1445,.0368;-3.1612,-1.0836,-1.7897;-3.0501,-2.1084,-.3376;.9939,.0671,-.0715;1.7415,1.2334,-.1357;1.7012,-1.1231,.1193;3.176,1.1614,.2998;1.2877,2.2115,-.3801;1.2293,-2.0807,.3436;3.8188,-.0953,-.2631;3.2446,1.1389,1.4074;3.7515,2.0409,-.0318;3.9295,-.0074,-1.3582;4.8062,-.2948,.1738;3.0313,-1.2472,.0116; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0271021762 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1293,-1.1347,-.893;-.5503,.0373,-.0613;-1.0386,-.1213,1.4036;-2.629,-.1244,1.464;-1.1534,1.3502,-.6125;-2.7405,1.2998,-.5589;-3.0891,-.0013,.0601;-2.7158,-1.1599,-.7868;-.7296,-2.0966,-.5381;-.8144,-1.0259,-1.9431;-.6423,-1.0584,1.8266;-.629,.7035,2.0086;-2.9703,-1.0613,1.9345;-2.9696,.7177,2.0888;-.8056,1.5176,-1.6446;-.8035,2.1996,-.0066;-3.1426,1.3922,-1.5812;-3.1077,2.1561,.0309;-3.1463,-1.0911,-1.7996;-3.0352,-2.1178,-.3443;.9869,.0664,-.0698;1.7314,1.2393,-.1201;1.6945,-1.1268,.1131;3.1751,1.1672,.2899;1.2896,2.1935,-.3657;1.2191,-2.0936,.3117;3.8081,-.0979,-.2675;3.2612,1.1652,1.3964;3.7479,2.0379,-.0671;3.9057,-.0191,-1.3651;4.803,-.294,.1571;3.0263,-1.2491,.0233; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0271238647 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1241,-1.1331,-.8948;-.5489,.0374,-.0612;-1.0348,-.123,1.4031;-2.6228,-.1249,1.4632;-1.1492,1.3508,-.6107;-2.7341,1.2996,-.5603;-3.084,-.0016,.0591;-2.7085,-1.1597,-.7884;-.7248,-2.0943,-.5403;-.808,-1.0221,-1.9441;-.638,-1.0607,1.8234;-.6243,.7008,2.0083;-2.967,-1.0589,1.9333;-2.9644,.7161,2.0861;-.7997,1.519,-1.6418;-.7999,2.1986,-.0033;-3.1352,1.39,-1.5816;-3.1057,2.1534,.0265;-3.1416,-1.0913,-1.798;-3.0279,-2.116,-.3463;.9853,.0658,-.0678;1.7249,1.2399,-.1076;1.6866,-1.1313,.1046;3.173,1.1725,.2784;1.2616,2.2123,-.3129;1.2151,-2.0849,.3115;3.7954,-.0996,-.2745;3.276,1.1798,1.3812;3.7413,2.0377,-.0933;3.8806,-.031,-1.3742;4.7957,-.2917,.1384;3.0196,-1.2501,.0381; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0271317086 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1201,-1.1315,-.8965;-.5532,.0377,-.0605;-1.0322,-.1245,1.4026;-2.6171,-.1246,1.4623;-1.1461,1.351,-.6098;-2.7285,1.2987,-.5624;-3.0802,-.0019,.0581;-2.7018,-1.1597,-.7892;-.7182,-2.0919,-.5439;-.8013,-1.0171,-1.9446;-.6326,-1.0628,1.8186;-.6173,.6971,2.0072;-2.9678,-1.0568,1.9291;-2.9633,.7171,2.0799;-.7911,1.5188,-1.6387;-.7973,2.1978,-.0009;-3.1326,1.383,-1.5818;-3.1063,2.1491,.024;-3.1404,-1.0893,-1.7954;-3.0242,-2.1123,-.344;.9874,.0658,-.0664;1.7188,1.244,-.091;1.6833,-1.1337,.1007;3.172,1.1766,.268;1.2563,2.2066,-.2815;1.1963,-2.1102,.2581;3.7835,-.1026,-.2826;3.2967,1.1967,1.3687;3.734,2.0382,-.125;3.8495,-.045,-1.3847;4.7903,-.2888,.1152;3.0145,-1.2502,.0526; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0271400447 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1174,-1.1302,-.8983;-.5417,.0382,-.0603;-1.0313,-.1262,1.403;-2.6144,-.1241,1.462;-1.1445,1.3521,-.609;-2.7255,1.2982,-.5649;-3.0754,-.0024,.0568;-2.6977,-1.1604,-.7903;-.7142,-2.0917,-.5488;-.7987,-1.013,-1.9465;-.6328,-1.0663,1.8177;-.6143,.6932,2.0103;-2.9649,-1.0567,1.9332;-2.9588,.7196,2.0817;-.7852,1.5232,-1.6365;-.7999,2.1991,.0028;-3.1267,1.3827,-1.5875;-3.1033,2.1537,.0183;-3.1351,-1.0941,-1.7998;-3.017,-2.1167,-.3454;.9785,.0654,-.0639;1.7144,1.2431,-.078;1.6769,-1.1371,.0917;3.1729,1.1792,.2588;1.2383,2.2192,-.223;1.2004,-2.0957,.257;3.7743,-.1047,-.2901;3.3213,1.2174,1.359;3.7268,2.0367,-.1583;3.8185,-.0544,-1.3936;4.7887,-.2889,.0896;3.0112,-1.2495,.0663; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0271522668 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1139,-1.1285,-.9008;-.5529,.0385,-.0601;-1.0298,-.1284,1.4022;-2.6107,-.1235,1.4624;-1.1422,1.3529,-.6076;-2.7215,1.2987,-.5688;-3.0747,-.003,.0552;-2.6924,-1.1628,-.792;-.7094,-2.09,-.5531;-.7971,-1.0071,-1.9491;-.633,-1.0707,1.8127;-.6119,.6893,2.011;-2.9631,-1.0538,1.9346;-2.9532,.7218,2.0796;-.7801,1.5265,-1.6338;-.8012,2.1983,.0077;-3.1185,1.3802,-1.5928;-3.1026,2.1531,.0112;-3.1306,-1.0979,-1.7999;-3.0087,-2.1184,-.3456;.9883,.0659,-.0607;1.7091,1.2486,-.0596;1.6754,-1.1384,.0909;3.1746,1.182,.2486;1.2318,2.2153,-.1859;1.1923,-2.1021,.2426;3.7639,-.108,-.3019;3.3397,1.2252,1.3423;3.7234,2.0335,-.1814;3.7869,-.0668,-1.4071;4.7854,-.2894,.059;3.0077,-1.2503,.0785; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0271470934 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1103,-1.1268,-.9034;-.5383,.039,-.0586;-1.0294,-.1307,1.4032;-2.6124,-.1221,1.4591;-1.1402,1.3547,-.6055;-2.7217,1.2948,-.5711;-3.0676,-.0036,.0533;-2.6909,-1.1619,-.7908;-.7025,-2.0888,-.5622;-.7941,-1.0004,-1.9511;-.6344,-1.0748,1.8114;-.6083,.6827,2.0148;-2.9707,-1.0493,1.9322;-2.9564,.7252,2.072;-.7728,1.5331,-1.6286;-.8031,2.1984,.0138;-3.1166,1.3706,-1.5961;-3.1109,2.1488,.0038;-3.1338,-1.1002,-1.7967;-3.0063,-2.1162,-.3415;.9739,.0671,-.0574;1.7119,1.244,-.0506;1.6723,-1.1384,.0895;3.1764,1.1831,.2414;1.224,2.2232,-.1314;1.1837,-2.1133,.2116;3.7557,-.1093,-.311;3.3645,1.2365,1.3322;3.7185,2.0313,-.2066;3.749,-.0749,-1.4172;4.7853,-.2905,.0243;3.0053,-1.2469,.09; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 32 32 32 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 -0.0271566873 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;27;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;28;29;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1089,-1.1244,-.905;-.5486,.04,-.0572;-1.0313,-.1324,1.4036;-2.6114,-.1199,1.4599;-1.14,1.3557,-.6034;-2.719,1.2948,-.5768;-3.07,-.0042,.0516;-2.6865,-1.1653,-.7914;-.6998,-2.0879,-.569;-.795,-.9919,-1.9528;-.6401,-1.0795,1.8088;-.6088,.678,2.0189;-2.9732,-1.0454,1.9349;-2.9551,.7316,2.0682;-.7671,1.5378,-1.6238;-.8096,2.1996,.0206;-3.1112,1.3631,-1.6035;-3.1116,2.1513,-.0059;-3.1312,-1.1073,-1.7976;-2.9986,-2.1185,-.3366;.9879,.0656,-.0548;1.7067,1.2498,-.0329;1.6699,-1.1433,.0835;3.1806,1.1846,.2347;1.2267,2.2187,-.1057;1.1902,-2.1035,.2217;3.7484,-.1117,-.3213;3.391,1.2513,1.3238;3.7135,2.0308,-.2345;3.7237,-.0795,-1.4263;4.7839,-.2915,-.0028;3.0055,-1.2475,.0986; 1 open 1 0 1 -580.395005053441 -580.475821478466 -0.080816425025 -580.571789981036 -0.095968502570 -580.593632434140 -0.021842453104 -580.596484000958 -0.002851566818 -580.598175598758 -0.001691597800 -580.598725256659 -0.000549657901 -580.598985842506 -0.000260585847 -580.599109406316 -0.000123563810 -580.599173836597 -0.000064430280 -580.599214400960 -0.000040564363 -580.599226356379 -0.000011955419 -580.599232136729 -0.000005780350 -580.599235030185 -0.000002893457 -580.599188048311 0.000046981874 -580.599188624319 -0.000000576007 -580.599188669375 -0.000000045057 -580.599188692113 -0.000000022738 -580.599188706087 -0.000000013974 -580.599188712537 -0.000000006450 -580.599188715038 -0.000000002501 -580.599188715415 -0.000000000377 -580.599188715567 -0.000000000152 -580.599188715628 -0.000000000061 -580.599188715696 -0.000000000068 -580.599188715751 -0.000000000055 -580.599188715779 -0.000000000028 -580.599188715792 -0.000000000013 -580.599188715780 0.000000000011 -580.599188716 29 0.4733 5.740000764357e+02 -3.184289522281e+03 1.110218892938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.4733 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 3.20D-01 2.86D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 2.69D-02 4.78D-02. 93 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.25D-03 8.22D-03. 93 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.87D-05 1.01D-03. 93 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 4.07D-07 8.85D-05. 93 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 3.93D-09 6.54D-06. 93 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 3.48D-11 5.17D-07. 52 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 3.04D-13 4.12D-08. 13 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.52D-15 4.16D-09. 2 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 3.48D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.67D-16 Solved reduced A of dimension 718 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 220.184 2.168 159.406 0.672 -6.895 130.629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C H H H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.07125 -0.00358 0.07411 -0.02714 0.06949 -0.02497 0.12178 -0.02479 0.00010 -0.00008 -0.00034 -0.00004 0.00120 0.00105 -0.00003 0.00016 0.00122 0.00104 0.00130 0.00103 0.31563 -0.07585 -0.04772 0.03714 0.00823 0.00709 -0.03079 -0.00519 0.00047 -0.00174 -0.00304 -0.02080 40.04837 -2.01496 41.65504 -15.25351 39.06096 -14.03808 68.45337 -13.93257 0.23008 -0.17900 -0.75323 -0.09972 2.67640 2.35205 -0.06635 0.35584 2.72579 2.31774 2.90417 2.29961 177.41623 -42.63345 -26.82373 20.87800 18.40121 15.84324 -17.30450 -11.59535 1.05046 -3.88317 -6.80172 6.30397 14.29026 -0.71899 14.86355 -5.44283 13.93792 -5.00914 24.42586 -4.97149 0.08210 -0.06387 -0.26877 -0.03558 0.95501 0.83927 -0.02367 0.12697 0.97263 0.82703 1.03628 0.82056 63.30652 -15.21267 -9.57137 7.44979 6.56601 5.65326 -6.17468 -4.13751 0.37483 -1.38561 -2.42702 2.24941 13.35870 -0.67212 13.89462 -5.08802 13.02933 -4.68260 22.83359 -4.64740 0.07675 -0.05971 -0.25125 -0.03326 0.89275 0.78456 -0.02213 0.11869 0.90923 0.77312 0.96873 0.76707 59.17968 -14.22099 -8.94743 6.96415 6.13798 5.28473 -5.77216 -3.86779 0.35040 -1.29529 -2.26881 2.10278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.001386 -0.129880 0.003864 -0.004908 0.001538 -0.002350 0.436505 -0.002271 -0.003979 -0.001110 -0.002228 -0.001173 -0.002571 -0.002501 -0.001602 -0.004678 -0.002115 -0.002378 -0.002147 -0.002407 0.299278 0.092670 0.164503 0.022240 0.014922 0.013941 0.000412 -0.000124 -0.003266 0.001356 -0.003159 0.219413 0.006661 0.063731 -0.022137 0.000881 0.015939 0.002002 -0.219135 0.001616 0.004709 -0.001802 0.001412 -0.000818 -0.001837 -0.002793 -0.000336 0.004541 0.001267 0.005443 -0.000207 0.004981 -0.278522 0.157644 0.166969 -0.013724 -0.005184 -0.009265 -0.010905 -0.001548 0.002126 0.000684 0.001527 0.151484 -0.008047 0.066149 0.018273 0.004027 -0.017477 0.000348 -0.217370 0.000655 -0.000730 0.002912 0.000816 0.001991 0.004408 0.005294 0.001938 0.000136 0.000848 -0.003065 0.002354 -0.002574 -0.020756 -0.250314 -0.331472 -0.008516 -0.009738 -0.004676 0.010494 0.001672 0.001140 -0.002040 0.001632 -0.370896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.014442 -0.002060 -0.000688 0.000488 0.018189 -0.003767 0.009256 0.003295 -0.003072 0.000220 -0.001196 0.001003 -0.000031 0.000149 0.000247 0.002794 -0.001395 -0.001330 0.001215 0.001047 0.008124 0.115720 -0.059889 -0.003207 0.022074 -0.022871 0.010526 0.000838 -0.000769 0.000409 -0.001187 -0.066341 -0.013123 0.011884 0.019773 -0.003065 -0.008455 0.001133 -0.033758 0.002032 -0.000953 -0.002949 0.002929 0.003006 -0.000724 -0.000767 -0.002838 -0.000459 0.000674 0.000315 0.000882 0.000463 0.048894 0.239536 -0.139823 0.013486 -0.000559 0.004569 0.006692 -0.002903 -0.000947 0.003321 -0.001192 -0.108932 0.019765 0.000463 -0.005731 -0.000313 -0.015841 -0.000679 -0.000626 0.000912 -0.000824 0.001986 -0.002913 0.003100 -0.003224 0.001966 -0.002686 0.001777 -0.004337 -0.000823 0.004089 0.002286 0.041101 -0.175021 -0.181180 -0.001313 0.013350 0.006748 -0.000492 -0.000660 -0.001887 -0.000065 -0.000366 -0.068752 0.1682 -0.4981 0.8506 0.8314 0.5353 0.1491 -0.5296 0.6822 0.5042 -0.0222 -0.0103 0.0325 -2.981 -1.377 4.359 -1.064 -0.492 1.555 -0.994 -0.459 1.454 1 C 13 0.9981 0.0107 -0.0603 -0.0171 0.9942 -0.1058 0.0588 0.1067 0.9926 -0.1306 0.0637 0.0669 -17.528 8.55 8.978 -6.254 3.051 3.203 -5.847 2.852 2.995 2 C 13 -0.1134 0.9754 0.189 0.8165 0.1999 -0.5416 0.5661 -0.0929 0.8191 -0.0232 -0.0094 0.0326 -3.109 -1.264 4.373 -1.109 -0.451 1.56 -1.037 -0.422 1.459 3 C 13 0.9544 -0.0554 0.2935 0.0212 0.9927 0.1185 -0.2979 -0.1068 0.9486 -0.0059 9.0E-4 0.005 -0.789 0.115 0.674 -0.281 0.041 0.241 -0.263 0.038 0.225 4 C 13 0.0667 0.3425 0.9372 0.8515 -0.5091 0.1254 0.5201 0.7896 -0.3256 -0.0239 -0.0106 0.0344 -3.203 -1.42 4.623 -1.143 -0.507 1.649 -1.068 -0.474 1.542 5 C 13 0.867 0.4803 -0.1324 -0.0208 0.3004 0.9536 -0.4978 0.824 -0.2705 -0.0046 1.0E-4 0.0045 -0.619 0.015 0.604 -0.221 0.005 0.215 -0.206 0.005 0.201 6 C 13 0.0144 0.8568 0.5154 0.0513 -0.5154 0.8554 0.9986 0.0141 -0.0514 -0.2194 -0.219 0.4384 -29.435 -29.39 58.826 -10.503 -10.487 20.99 -9.819 -9.804 19.622 7 C 13 0.8652 -0.4257 -0.265 0.0038 -0.5229 0.8524 0.5014 0.7385 0.4508 -0.0045 1.0E-4 0.0044 -0.606 0.014 0.592 -0.216 0.005 0.211 -0.202 0.005 0.197 8 C 13 0.9195 0.3041 0.2492 -0.2611 -0.0013 0.9653 -0.2939 0.9526 -0.0782 -0.0053 -5.0E-4 0.0057 -2.803 -0.251 3.054 -1.0 -0.09 1.09 -0.935 -0.084 1.019 9 H 1 0.628 -0.6162 0.4753 0.6549 0.7484 0.1049 -0.4204 0.2454 0.8735 -0.0036 -0.0013 0.0049 -1.898 -0.71 2.609 -0.677 -0.253 0.931 -0.633 -0.237 0.87 10 H 1 0.818 -0.1205 -0.5625 0.4406 0.7599 0.478 0.3699 -0.6388 0.6746 -0.0041 -0.0011 0.0052 -2.17 -0.594 2.764 -0.774 -0.212 0.986 -0.724 -0.198 0.922 11 H 1 -0.6001 -0.5047 0.6206 -0.6776 0.733 -0.0591 0.4251 0.456 0.7819 -0.0034 -0.002 0.0054 -1.834 -1.065 2.899 -0.654 -0.38 1.034 -0.612 -0.355 0.967 12 H 1 0.397 0.8336 0.3841 0.9145 -0.3948 -0.0886 -0.0778 -0.3864 0.919 -0.0033 -0.0025 0.0058 -1.78 -1.327 3.108 -0.635 -0.474 1.109 -0.594 -0.443 1.037 13 H 1 -0.3636 0.901 -0.2367 0.9276 0.3736 -0.003 -0.0857 0.2206 0.9716 -0.0034 -0.0024 0.0058 -1.798 -1.301 3.099 -0.641 -0.464 1.106 -0.6 -0.434 1.034 14 H 1 0.7261 0.3991 0.56 -0.5734 0.8009 0.1727 -0.3795 -0.4465 0.8103 -0.0037 -0.0011 0.0047 -1.951 -0.583 2.533 -0.696 -0.208 0.904 -0.651 -0.194 0.845 15 H 1 0.9433 -0.2884 0.1645 -0.2324 -0.2198 0.9474 0.2371 0.9319 0.2744 -0.0056 -2.0E-4 0.0058 -2.994 -0.087 3.081 -1.068 -0.031 1.1 -0.999 -0.029 1.028 16 H 1 0.3877 0.6809 0.6213 0.9027 -0.1441 -0.4054 -0.1865 0.718 -0.6706 -0.0035 -0.0022 0.0057 -1.859 -1.171 3.03 -0.663 -0.418 1.081 -0.62 -0.391 1.011 17 H 1 -0.291 0.0462 0.9556 0.9425 0.1856 0.2781 -0.1645 0.9815 -0.0976 -0.0032 -0.0025 0.0057 -1.708 -1.359 3.067 -0.609 -0.485 1.094 -0.57 -0.453 1.023 18 H 1 -0.4036 0.7744 -0.4873 0.8967 0.2291 -0.3787 0.1816 0.5898 0.7869 -0.0034 -0.0022 0.0056 -1.821 -1.179 3.0 -0.65 -0.421 1.07 -0.607 -0.393 1.001 19 H 1 -0.2288 -0.2334 0.9451 0.9638 -0.1911 0.1861 0.1372 0.9534 0.2686 -0.0033 -0.0025 0.0058 -1.734 -1.347 3.081 -0.619 -0.481 1.1 -0.578 -0.449 1.028 20 H 1 -9.0E-4 0.9881 -0.1536 -0.1525 0.1517 0.9766 0.9883 0.0243 0.1505 -0.2849 -0.022 0.3069 -38.233 -2.953 41.186 -13.643 -1.054 14.696 -12.753 -0.985 13.738 21 C 13 -0.442 0.3271 0.8352 0.6265 -0.5539 0.5484 0.642 0.7657 0.0399 -0.4456 0.2001 0.2456 -59.798 26.846 32.952 -21.337 9.579 11.758 -19.946 8.955 10.991 22 C 13 0.2474 0.3045 0.9198 0.8794 0.3281 -0.3451 -0.4068 0.8942 -0.1866 -0.4291 0.197 0.232 -57.575 26.44 31.135 -20.544 9.435 11.11 -19.205 8.819 10.385 23 C 13 -6.0E-4 0.9725 0.2328 -0.361 -0.2173 0.9069 0.9326 -0.0835 0.3512 -0.014 -0.0136 0.0276 -1.884 -1.821 3.704 -0.672 -0.65 1.322 -0.628 -0.607 1.236 24 C 13 -0.3879 0.728 -0.5653 -0.4495 0.386 0.8056 0.8046 0.5666 0.1775 -0.0273 -0.003 0.0303 -14.573 -1.616 16.19 -5.2 -0.577 5.777 -4.861 -0.539 5.4 25 H 1 0.4919 0.7966 -0.3515 0.1741 0.3055 0.9361 0.8531 -0.5216 0.0116 -0.0264 -0.0016 0.028 -14.067 -0.867 14.933 -5.019 -0.309 5.328 -4.692 -0.289 4.981 26 H 1 -0.5349 0.833 0.1413 0.6551 0.5145 -0.5532 0.5335 0.2034 0.821 -0.0177 0.003 0.0147 -2.382 0.406 1.975 -0.85 0.145 0.705 -0.794 0.136 0.659 27 C 13 0.7778 -0.3895 0.4932 0.2162 0.9028 0.3718 -0.5901 -0.1826 0.7864 -0.0024 -0.0016 0.004 -1.273 -0.864 2.136 -0.454 -0.308 0.762 -0.424 -0.288 0.713 28 H 1 0.9409 0.21 0.2656 -0.3386 0.5729 0.7464 -0.0046 0.7923 -0.6101 -0.0037 1.0E-4 0.0036 -1.977 0.065 1.912 -0.705 0.023 0.682 -0.659 0.022 0.638 29 H 1 -0.5231 0.0564 0.8504 -0.0682 0.9918 -0.1078 0.8495 0.1144 0.515 -0.0041 7.0E-4 0.0034 -2.181 0.353 1.827 -0.778 0.126 0.652 -0.727 0.118 0.61 30 H 1 0.9467 0.2295 0.226 -0.3098 0.8412 0.4433 -0.0884 -0.4897 0.8674 -0.0037 0.0018 0.002 -1.991 0.945 1.046 -0.71 0.337 0.373 -0.664 0.315 0.349 31 H 1 -1.38740254e-01 3.42865773e-01 8.23930006e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 0.000000119 -0.000000084 0.000000342 -0.000000445 -0.000000240 -0.000000390 -0.000000564 0.000001189 0.000000219 -0.000000244 0.000002649 -0.000000189 0.000000860 0.000000495 -0.000000977 0.000000454 0.000000449 -0.000001687 0.000000230 0.000001539 -0.000000866 -0.000000554 -0.000000089 0.000000795 -0.000000886 -0.000000102 0.000001581 -0.000000199 -0.000001374 0.000001215 -0.000000939 0.000001780 0.000000719 -0.000000206 0.000001915 -0.000000486 -0.000001035 0.000002507 0.000000345 -0.000000311 0.000002888 -0.000001264 0.000001171 -0.000001071 -0.000001517 0.000000862 0.000000061 -0.000001929 0.000000947 0.000000070 -0.000001727 0.000000825 0.000001526 -0.000002257 -0.000000183 -0.000000006 -0.000000050 -0.000000775 0.000001220 0.000000901 0.000000045 0.000000315 0.000000166 0.000000591 -0.000001483 -0.000000393 0.000000089 -0.000001135 0.000001337 0.000000141 -0.000001271 -0.000000266 0.000000997 -0.000001305 -0.000001190 -0.000001273 -0.000000433 0.000002216 -0.000000350 -0.000001947 0.000000418 0.000000140 -0.000000278 0.000000365 0.000000836 -0.000001605 -0.000000501 0.000000244 -0.000002946 0.000001498 0.000000074 -0.000002069 0.000001704 -0.000000662 -0.000001165 0.000001869 0.000002946 0.000001143 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -580.382755965568 -580.466837783756 -0.084081818188 -580.570612403582 -0.103774619826 -580.593589140603 -0.022976737021 -580.596966477714 -0.003377337111 -580.599244973014 -0.002278495300 -580.599926060557 -0.000681087543 -580.600300545125 -0.000374484569 -580.600581248501 -0.000280703376 -580.600777901644 -0.000196653143 -580.600900621312 -0.000122719669 -580.600962454703 -0.000061833391 -580.601001437676 -0.000038982973 -580.601020470331 -0.000019032655 -580.601025477897 -0.000005007566 -580.601026043657 -0.000000565760 -580.600975503783 0.000050539874 -580.600976015391 -0.000000511608 -580.600976033978 -0.000000018587 -580.600976041335 -0.000000007357 -580.600976044780 -0.000000003445 -580.600976046692 -0.000000001912 -580.600976048563 -0.000000001870 -580.600976049662 -0.000000001100 -580.600976050414 -0.000000000751 -580.600976050995 -0.000000000581 -580.600976051492 -0.000000000497 -580.600976052118 -0.000000000626 -580.600976052692 -0.000000000574 -580.600976053005 -0.000000000313 -580.600976053058 -0.000000000053 -580.600976053067 -0.000000000009 -580.600976053062 0.000000000005 -580.600976053 33 0.1999 5.740510538024e+02 -3.184819716304e+03 1.110464016758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.1999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.373914323783 -580.461324223999 -0.087409900216 -580.572280041372 -0.110955817374 -580.595668826412 -0.023388785039 -580.599416100995 -0.003747274583 -580.602062681507 -0.002646580512 -580.602770726738 -0.000708045231 -580.603225282823 -0.000454556086 -580.603685601350 -0.000460318527 -580.604011641003 -0.000326039653 -580.604268921683 -0.000257280680 -580.604413985075 -0.000145063392 -580.604525558511 -0.000111573436 -580.604591707632 -0.000066149121 -580.604619951176 -0.000028243544 -580.604633629127 -0.000013677951 -580.604641121484 -0.000007492358 -580.604645918029 -0.000004796545 -580.604649242998 -0.000003324969 -580.604651709326 -0.000002466328 -580.604658149782 -0.000006440457 -580.604579408005 0.000078741778 -580.604579849526 -0.000000441521 -580.604579863707 -0.000000014182 -580.604579870630 -0.000000006923 -580.604579875120 -0.000000004490 -580.604579878826 -0.000000003706 -580.604579884315 -0.000000005490 -580.604579890985 -0.000000006670 -580.604579899676 -0.000000008691 -580.604579909745 -0.000000010068 -580.604579921669 -0.000000011924 -580.604579947275 -0.000000025606 -580.604580018858 -0.000000071584 -580.604580264477 -0.000000245619 -580.604580543734 -0.000000279257 -580.604580560440 -0.000000016707 -580.604580663259 -0.000000102818 -580.604580702223 -0.000000038965 -580.604580707158 -0.000000004934 -580.604580707500 -0.000000000342 -580.604580707513 -0.000000000014 -580.604580707537 -0.000000000024 -580.604580707541 -0.000000000003 -580.604580707532 0.000000000009 -580.604580707521 0.000000000011 -580.604580708 46 0.0000 5.741110436733e+02 -3.185272046356e+03 1.110668432181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.365459416136 -580.456342851020 -0.090883434884 -580.574379143819 -0.118036292800 -580.597836501291 -0.023457357472 -580.601840781714 -0.004004280423 -580.604725518460 -0.002884736746 -580.605482951037 -0.000757432577 -580.606002161412 -0.000519210374 -580.606645547377 -0.000643385965 -580.607083612184 -0.000438064807 -580.607467986102 -0.000384373918 -580.607676292503 -0.000208306401 -580.607825084556 -0.000148792053 -580.607896624203 -0.000071539647 -580.607937564734 -0.000040940531 -580.607944209859 -0.000006645126 -580.607946078214 -0.000001868355 -580.607946749102 -0.000000670888 -580.607870186025 0.000076563077 -580.607870673358 -0.000000487333 -580.607870690138 -0.000000016780 -580.607870695480 -0.000000005341 -580.607870698755 -0.000000003275 -580.607870700712 -0.000000001957 -580.607870702475 -0.000000001764 -580.607870703397 -0.000000000921 -580.607870703802 -0.000000000405 -580.607870704203 -0.000000000402 -580.607870704500 -0.000000000296 -580.607870704887 -0.000000000387 -580.607870705574 -0.000000000687 -580.607870706998 -0.000000001424 -580.607870707980 -0.000000000982 -580.607870708156 -0.000000000176 -580.607870708174 -0.000000000018 -580.607870708180 -0.000000000006 -580.607870708 36 -0.0000 5.741824463970e+02 -3.185256779757e+03 1.110627846069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.359708296763 -580.453114402274 -0.093406105511 -580.576077193956 -0.122962791682 -580.599546708035 -0.023469514079 -580.603687375742 -0.004140667707 -580.606714199022 -0.003026823281 -580.607563603883 -0.000849404861 -580.608087674076 -0.000524070193 -580.608829894574 -0.000742220497 -580.609323909975 -0.000494015401 -580.609750071530 -0.000426161555 -580.609961843108 -0.000211771578 -580.610103424652 -0.000141581545 -580.610168931768 -0.000065507116 -580.610193845164 -0.000024913396 -580.610196788375 -0.000002943211 -580.610129850589 0.000066937786 -580.610130457852 -0.000000607263 -580.610130539330 -0.000000081478 -580.610130578831 -0.000000039501 -580.610130627087 -0.000000048256 -580.610130664164 -0.000000037077 -580.610130679401 -0.000000015237 -580.610130681076 -0.000000001676 -580.610130681445 -0.000000000369 -580.610130681611 -0.000000000166 -580.610130681722 -0.000000000111 -580.610130681867 -0.000000000145 -580.610130682050 -0.000000000183 -580.610130682584 -0.000000000533 -580.610130683036 -0.000000000452 -580.610130683144 -0.000000000108 -580.610130683142 0.000000000003 -580.610130683150 -0.000000000009 -580.610130683 34 -0.0000 5.742147322290e+02 -3.183877635328e+03 1.109925778087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.351798527373 -580.447920725036 -0.096122197663 -580.576652665463 -0.128731940427 -580.600238919360 -0.023586253896 -580.604500279155 -0.004261359796 -580.607634683259 -0.003134404103 -580.608580083457 -0.000945400198 -580.609131171445 -0.000551087988 -580.609934874615 -0.000803703170 -580.610455379417 -0.000520504803 -580.610912693266 -0.000457313849 -580.611116569104 -0.000203875838 -580.611241638297 -0.000125069193 -580.611287417233 -0.000045778936 -580.611301099940 -0.000013682707 -580.611303104436 -0.000002004496 -580.611254257558 0.000048846878 -580.611254830284 -0.000000572726 -580.611254877916 -0.000000047632 -580.611254903915 -0.000000025999 -580.611254927631 -0.000000023716 -580.611254945924 -0.000000018293 -580.611254958280 -0.000000012356 -580.611254960821 -0.000000002541 -580.611254962104 -0.000000001283 -580.611254963131 -0.000000001027 -580.611254964409 -0.000000001278 -580.611254966710 -0.000000002301 -580.611254969087 -0.000000002377 -580.611254970419 -0.000000001332 -580.611254970526 -0.000000000107 -580.611254970524 0.000000000003 -580.611254970538 -0.000000000014 -580.611254971 33 -0.0000 5.741550933724e+02 -3.181234560815e+03 1.108635020246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.350748727450 -580.447717264162 -0.096968536712 -580.577647732066 -0.129930467903 -580.601242524041 -0.023594791975 -580.605566068801 -0.004323544761 -580.608781532088 -0.003215463287 -580.609803771990 -0.001022239902 -580.610356737151 -0.000552965161 -580.611185611914 -0.000828874763 -580.611728429847 -0.000542817933 -580.612194710157 -0.000466280310 -580.612385412320 -0.000190702163 -580.612492901747 -0.000107489427 -580.612533231724 -0.000040329977 -580.612544380948 -0.000011149224 -580.612546760367 -0.000002379419 -580.612498863906 0.000047896461 -580.612499405650 -0.000000541745 -580.612499443193 -0.000000037542 -580.612499464045 -0.000000020852 -580.612499479875 -0.000000015831 -580.612499490143 -0.000000010268 -580.612499497337 -0.000000007194 -580.612499498875 -0.000000001538 -580.612499499140 -0.000000000264 -580.612499499165 -0.000000000025 -580.612499499174 -0.000000000009 -580.612499499 27 0.0000 5.742128445004e+02 -3.179598446019e+03 1.107787988536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.350972309508 -580.448092731073 -0.097120421565 -580.578534866777 -0.130442135704 -580.602178042094 -0.023643175317 -580.606547907546 -0.004369865452 -580.609773098844 -0.003225191299 -580.610804580513 -0.001031481669 -580.611356728271 -0.000552147757 -580.612191517743 -0.000834789472 -580.612747052622 -0.000555534879 -580.613207669672 -0.000460617050 -580.613395776209 -0.000188106537 -580.613507103774 -0.000111327565 -580.613542327370 -0.000035223596 -580.613552747061 -0.000010419691 -580.613554575197 -0.000001828136 -580.613493251882 0.000061323315 -580.613493764984 -0.000000513102 -580.613493795015 -0.000000030031 -580.613493812938 -0.000000017924 -580.613493824348 -0.000000011410 -580.613493832121 -0.000000007773 -580.613493837399 -0.000000005278 -580.613493838806 -0.000000001407 -580.613493839404 -0.000000000598 -580.613493839752 -0.000000000348 -580.613493839971 -0.000000000219 -580.613493840417 -0.000000000446 -580.613493840994 -0.000000000577 -580.613493841568 -0.000000000574 -580.613493841684 -0.000000000116 -580.613493841694 -0.000000000010 -580.613493841704 -0.000000000010 -580.613493842 33 -0.0000 5.741757659740e+02 -3.176405865992e+03 1.106212278018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.348060322479 -580.446503870010 -0.098443547530 -580.579276041489 -0.132772171479 -580.602875529751 -0.023599488262 -580.607288427374 -0.004412897624 -580.610566411928 -0.003277984554 -580.611661293476 -0.001094881548 -580.612242991819 -0.000581698342 -580.613097640102 -0.000854648283 -580.613659476359 -0.000561836257 -580.614112733567 -0.000453257208 -580.614304885065 -0.000192151498 -580.614409096757 -0.000104211692 -580.614437542631 -0.000028445874 -580.614444992553 -0.000007449922 -580.614446634258 -0.000001641705 -580.614382823479 0.000063810779 -580.614383331790 -0.000000508311 -580.614383360608 -0.000000028817 -580.614383379116 -0.000000018508 -580.614383390919 -0.000000011803 -580.614383400114 -0.000000009194 -580.614383407204 -0.000000007090 -580.614383409169 -0.000000001965 -580.614383410114 -0.000000000945 -580.614383410924 -0.000000000811 -580.614383411739 -0.000000000814 -580.614383413259 -0.000000001520 -580.614383414326 -0.000000001068 -580.614383414821 -0.000000000495 -580.614383414864 -0.000000000043 -580.614383414868 -0.000000000004 -580.614383415 32 0.0000 5.741865333141e+02 -3.173933951513e+03 1.104971583850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.349743748085 -580.447857258891 -0.098113510807 -580.580111538695 -0.132254279804 -580.603707893051 -0.023596354355 -580.608138557933 -0.004430664882 -580.611400474120 -0.003261916188 -580.612485168694 -0.001084694573 -580.613059199445 -0.000574030751 -580.613915694862 -0.000856495417 -580.614488599939 -0.000572905077 -580.614942433942 -0.000453834003 -580.615131458743 -0.000189024801 -580.615234799303 -0.000103340559 -580.615261565920 -0.000026766618 -580.615269327947 -0.000007762026 -580.615271001064 -0.000001673117 -580.615199546733 0.000071454331 -580.615200050358 -0.000000503625 -580.615200073401 -0.000000023043 -580.615200088192 -0.000000014791 -580.615200095882 -0.000000007690 -580.615200101600 -0.000000005718 -580.615200106655 -0.000000005055 -580.615200108545 -0.000000001889 -580.615200109376 -0.000000000832 -580.615200109930 -0.000000000554 -580.615200110441 -0.000000000511 -580.615200111242 -0.000000000801 -580.615200111985 -0.000000000743 -580.615200112464 -0.000000000478 -580.615200112537 -0.000000000073 -580.615200112543 -0.000000000006 -580.615200112538 0.000000000005 -580.615200113 33 -0.0000 5.741615445905e+02 -3.170859020731e+03 1.103447799316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.348410110056 -580.447290252039 -0.098880141983 -580.580806069324 -0.133515817285 -580.604326975849 -0.023520906525 -580.608784970726 -0.004457994876 -580.612098583728 -0.003313613002 -580.613234694340 -0.001136110612 -580.613841017724 -0.000606323384 -580.614689494555 -0.000848476832 -580.615263183827 -0.000573689272 -580.615710357658 -0.000447173830 -580.615893618860 -0.000183261203 -580.615990603310 -0.000096984450 -580.616016313226 -0.000025709916 -580.616024879341 -0.000008566115 -580.616026721674 -0.000001842333 -580.615951047222 0.000075674452 -580.615951547700 -0.000000500479 -580.615951571195 -0.000000023495 -580.615951587698 -0.000000016504 -580.615951595184 -0.000000007486 -580.615951600445 -0.000000005260 -580.615951605218 -0.000000004774 -580.615951607307 -0.000000002088 -580.615951608175 -0.000000000869 -580.615951608624 -0.000000000449 -580.615951608975 -0.000000000351 -580.615951609565 -0.000000000590 -580.615951610214 -0.000000000649 -580.615951610638 -0.000000000424 -580.615951610708 -0.000000000070 -580.615951610719 -0.000000000011 -580.615951610721 -0.000000000002 -580.615951611 33 -0.0000 5.741725940466e+02 -3.168397198926e+03 1.102212577521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.349712827562 -580.448364214567 -0.098651387005 -580.581559671841 -0.133195457275 -580.605069648248 -0.023509976407 -580.609542027167 -0.004472378919 -580.612835339860 -0.003293312693 -580.613955246134 -0.001119906274 -580.614544941950 -0.000589695816 -580.615391171685 -0.000846229735 -580.615969662784 -0.000578491099 -580.616418533062 -0.000448870278 -580.616599551945 -0.000181018883 -580.616700074546 -0.000100522601 -580.616725433551 -0.000025359004 -580.616733898646 -0.000008465096 -580.616735743764 -0.000001845118 -580.616649503359 0.000086240406 -580.616649997177 -0.000000493818 -580.616650021635 -0.000000024459 -580.616650038547 -0.000000016912 -580.616650046147 -0.000000007600 -580.616650052140 -0.000000005993 -580.616650057814 -0.000000005674 -580.616650060643 -0.000000002829 -580.616650062039 -0.000000001396 -580.616650062913 -0.000000000873 -580.616650063649 -0.000000000736 -580.616650064828 -0.000000001179 -580.616650065896 -0.000000001068 -580.616650066382 -0.000000000486 -580.616650066440 -0.000000000058 -580.616650066452 -0.000000000012 -580.616650066442 0.000000000010 -580.616650066 33 -0.0000 5.741472092867e+02 -3.165357160843e+03 1.100706424020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.349226267289 -580.448314020688 -0.099087753398 -580.582181599795 -0.133867579108 -580.605632062493 -0.023450462697 -580.610131698044 -0.004499635552 -580.613469299310 -0.003337601266 -580.614613539397 -0.001144240087 -580.615220542786 -0.000607003389 -580.616059894289 -0.000839351503 -580.616625064210 -0.000565169921 -580.617053874914 -0.000428810704 -580.617249424687 -0.000195549773 -580.617351323911 -0.000101899224 -580.617379685034 -0.000028361123 -580.617388544068 -0.000008859033 -580.617390333071 -0.000001789003 -580.617300428961 0.000089904110 -580.617300906310 -0.000000477349 -580.617300927616 -0.000000021307 -580.617300946206 -0.000000018590 -580.617300952516 -0.000000006309 -580.617300957957 -0.000000005441 -580.617300963333 -0.000000005376 -580.617300966812 -0.000000003479 -580.617300968707 -0.000000001895 -580.617300969964 -0.000000001257 -580.617300971097 -0.000000001133 -580.617300972800 -0.000000001703 -580.617300974002 -0.000000001202 -580.617300974422 -0.000000000420 -580.617300974463 -0.000000000041 -580.617300974469 -0.000000000006 -580.617300974 32 0.0000 5.741566944558e+02 -3.162868908914e+03 1.099458346161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.350162469219 -580.449141754923 -0.098979285704 -580.582809499510 -0.133667744587 -580.606269498025 -0.023459998516 -580.610779789355 -0.004510291329 -580.614097378988 -0.003317589633 -580.615230107542 -0.001132728555 -580.615823195566 -0.000593088024 -580.616660467696 -0.000837272130 -580.617232493155 -0.000572025459 -580.617671210562 -0.000438717407 -580.617861115347 -0.000189904784 -580.617963534399 -0.000102419052 -580.617989384601 -0.000025850202 -580.617997827586 -0.000008442985 -580.617999556629 -0.000001729043 -580.617907017364 0.000092539265 -580.617907572602 -0.000000555238 -580.617907596135 -0.000000023533 -580.617907615001 -0.000000018866 -580.617907621491 -0.000000006490 -580.617907626981 -0.000000005490 -580.617907631977 -0.000000004996 -580.617907635372 -0.000000003395 -580.617907637434 -0.000000002062 -580.617907638742 -0.000000001308 -580.617907639827 -0.000000001085 -580.617907641367 -0.000000001541 -580.617907642688 -0.000000001320 -580.617907643027 -0.000000000339 -580.617907643053 -0.000000000026 -580.617907643048 0.000000000005 -580.617907643 32 -0.0000 5.741372137213e+02 -3.159939331963e+03 1.098004130987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.349934941116 -580.449208813637 -0.099273872522 -580.583382119527 -0.134173305890 -580.606763032329 -0.023380912801 -580.611291264609 -0.004528232280 -580.614643919008 -0.003352654399 -580.615797886411 -0.001153967403 -580.616411615901 -0.000613729490 -580.617231369702 -0.000819753801 -580.617804115961 -0.000572746258 -580.618225998820 -0.000421882859 -580.618407300658 -0.000181301838 -580.618513896544 -0.000106595886 -580.618542210021 -0.000028313477 -580.618553335423 -0.000011125402 -580.618555376762 -0.000002041339 -580.618465796129 0.000089580633 -580.618466402772 -0.000000606643 -580.618466431911 -0.000000029139 -580.618466451791 -0.000000019879 -580.618466459088 -0.000000007298 -580.618466463861 -0.000000004773 -580.618466467883 -0.000000004022 -580.618466470340 -0.000000002457 -580.618466471804 -0.000000001464 -580.618466472494 -0.000000000689 -580.618466472970 -0.000000000476 -580.618466473700 -0.000000000730 -580.618466474588 -0.000000000889 -580.618466474980 -0.000000000392 -580.618466475013 -0.000000000033 -580.618466475008 0.000000000006 -580.618466475 32 0.0000 5.741415605552e+02 -3.157379749020e+03 1.096722500724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.350810525943 -580.449990885357 -0.099180359414 -580.583909099867 -0.133918214510 -580.607292949885 -0.023383850018 -580.611831332118 -0.004538382233 -580.615172710563 -0.003341378445 -580.616318696070 -0.001145985507 -580.616916188645 -0.000597492575 -580.617733774801 -0.000817586156 -580.618305175079 -0.000571400278 -580.618737777025 -0.000432601946 -580.618919837722 -0.000182060697 -580.619026190540 -0.000106352819 -580.619054336071 -0.000028145531 -580.619064395566 -0.000010059495 -580.619066502691 -0.000002107125 -580.618977662800 0.000088839891 -580.618978238926 -0.000000576126 -580.618978268190 -0.000000029264 -580.618978286496 -0.000000018306 -580.618978294301 -0.000000007805 -580.618978299136 -0.000000004835 -580.618978303275 -0.000000004140 -580.618978305573 -0.000000002297 -580.618978306854 -0.000000001281 -580.618978307447 -0.000000000594 -580.618978307826 -0.000000000378 -580.618978308452 -0.000000000626 -580.618978309196 -0.000000000745 -580.618978309637 -0.000000000441 -580.618978309694 -0.000000000058 -580.618978309691 0.000000000003 -580.618978309691 0.000000000000 -580.618978310 33 -0.0000 5.741268289810e+02 -3.154555447479e+03 1.095318476114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.350644324861 -580.450048891973 -0.099404567112 -580.584390229813 -0.134341337841 -580.607715416825 -0.023325187012 -580.612275009485 -0.004559592659 -580.615644993499 -0.003369984014 -580.616799052884 -0.001154059385 -580.617408057628 -0.000609004744 -580.618216419764 -0.000808362136 -580.618782276234 -0.000565856470 -580.619187583249 -0.000405307015 -580.619378419763 -0.000190836514 -580.619490597427 -0.000112177664 -580.619521179879 -0.000030582452 -580.619532890154 -0.000011710275 -580.619535084425 -0.000002194271 -580.619445007902 0.000090076524 -580.619445539979 -0.000000532078 -580.619445562433 -0.000000022453 -580.619445577260 -0.000000014827 -580.619445582756 -0.000000005496 -580.619445586225 -0.000000003469 -580.619445589128 -0.000000002903 -580.619445590603 -0.000000001475 -580.619445591456 -0.000000000853 -580.619445591806 -0.000000000350 -580.619445592031 -0.000000000226 -580.619445592332 -0.000000000300 -580.619445592750 -0.000000000419 -580.619445593161 -0.000000000410 -580.619445593241 -0.000000000081 -580.619445593247 -0.000000000005 -580.619445593241 0.000000000006 -580.619445593 33 -0.0000 5.741274609821e+02 -3.151970772236e+03 1.094025746781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.351349443411 -580.450702359751 -0.099352916340 -580.584833488695 -0.134131128944 -580.608149504292 -0.023316015597 -580.612717386808 -0.004567882517 -580.616080113597 -0.003362726789 -580.617229728540 -0.001149614944 -580.617829008605 -0.000599280064 -580.618638406405 -0.000809397800 -580.619200783352 -0.000562376947 -580.619616991753 -0.000416208401 -580.619808442011 -0.000191450258 -580.619922378908 -0.000113936897 -580.619951960188 -0.000029581280 -580.619962946454 -0.000010986266 -580.619965194442 -0.000002247989 -580.619873808727 0.000091385715 -580.619874322874 -0.000000514147 -580.619874345649 -0.000000022775 -580.619874363145 -0.000000017495 -580.619874370552 -0.000000007408 -580.619874376266 -0.000000005714 -580.619874380927 -0.000000004661 -580.619874382624 -0.000000001697 -580.619874383158 -0.000000000534 -580.619874383425 -0.000000000267 -580.619874383664 -0.000000000239 -580.619874383978 -0.000000000315 -580.619874384398 -0.000000000420 -580.619874384815 -0.000000000417 -580.619874384908 -0.000000000093 -580.619874384908 -0.000000000000 -580.619874384914 -0.000000000005 -580.619874385 33 -0.0000 5.741174878871e+02 -3.149252628879e+03 1.092672030855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.351157689239 -580.450707687236 -0.099549997997 -580.585231119965 -0.134523432729 -580.608499886002 -0.023268766037 -580.613084172158 -0.004584286156 -580.616472584446 -0.003388412288 -580.617632160781 -0.001159576335 -580.618243159418 -0.000610998637 -580.619039943763 -0.000796784345 -580.619608249737 -0.000568305974 -580.620006897378 -0.000398647642 -580.620195055547 -0.000188158169 -580.620306125186 -0.000111069639 -580.620338354266 -0.000032229080 -580.620351238641 -0.000012884375 -580.620353384192 -0.000002145551 -580.620267338390 0.000086045801 -580.620267887376 -0.000000548986 -580.620267903257 -0.000000015881 -580.620267915898 -0.000000012641 -580.620267918988 -0.000000003090 -580.620267921258 -0.000000002270 -580.620267923995 -0.000000002738 -580.620267926024 -0.000000002029 -580.620267927031 -0.000000001006 -580.620267927587 -0.000000000556 -580.620267928252 -0.000000000665 -580.620267929014 -0.000000000762 -580.620267929739 -0.000000000725 -580.620267930087 -0.000000000347 -580.620267930146 -0.000000000059 -580.620267930150 -0.000000000004 -580.620267930 32 -0.0000 5.741162520221e+02 -3.146680278583e+03 1.091385887159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.351723010294 -580.451248780331 -0.099525770037 -580.585592784353 -0.134344004022 -580.608844721104 -0.023251936751 -580.613436621168 -0.004591900064 -580.616824735014 -0.003388113845 -580.617982431312 -0.001157696298 -580.618584685794 -0.000602254482 -580.619384274974 -0.000799589180 -580.619950818050 -0.000566543076 -580.620362132084 -0.000411314034 -580.620548214073 -0.000186081990 -580.620658589084 -0.000110375011 -580.620690103874 -0.000031514789 -580.620702871581 -0.000012767707 -580.620705251577 -0.000002379996 -580.620626594514 0.000078657063 -580.620627173601 -0.000000579087 -580.620627191259 -0.000000017658 -580.620627212755 -0.000000021496 -580.620627217116 -0.000000004361 -580.620627220983 -0.000000003868 -580.620627225045 -0.000000004062 -580.620627227035 -0.000000001990 -580.620627227648 -0.000000000613 -580.620627227950 -0.000000000301 -580.620627228295 -0.000000000346 -580.620627228756 -0.000000000461 -580.620627229219 -0.000000000462 -580.620627229543 -0.000000000324 -580.620627229597 -0.000000000054 -580.620627229584 0.000000000013 -580.620627230 32 0.0000 5.741091897311e+02 -3.144049724596e+03 1.090074261766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.351579600350 -580.451252879988 -0.099673279638 -580.585901685581 -0.134648805593 -580.609136418916 -0.023234733335 -580.613745358901 -0.004608939985 -580.617152135637 -0.003406776736 -580.618314265116 -0.001162129480 -580.618922704964 -0.000608439847 -580.619715726896 -0.000793021932 -580.620284765525 -0.000569038629 -580.620669569910 -0.000384804386 -580.620862214750 -0.000192644839 -580.620977008767 -0.000114794017 -580.621009793037 -0.000032784270 -580.621023438598 -0.000013645561 -580.621025861931 -0.000002423333 -580.620949968501 0.000075893430 -580.620950471008 -0.000000502507 -580.620950486885 -0.000000015877 -580.620950498319 -0.000000011435 -580.620950501500 -0.000000003181 -580.620950503876 -0.000000002376 -580.620950506560 -0.000000002683 -580.620950508208 -0.000000001648 -580.620950508900 -0.000000000692 -580.620950509290 -0.000000000389 -580.620950509649 -0.000000000359 -580.620950510125 -0.000000000477 -580.620950510569 -0.000000000443 -580.620950510914 -0.000000000345 -580.620950510973 -0.000000000059 -580.620950510981 -0.000000000008 -580.620950510981 0.000000000000 -580.620950511 33 -0.0000 5.741058017766e+02 -3.141500452805e+03 1.088800751436e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.352124763122 -580.451758924070 -0.099634160948 -580.586181492191 -0.134422568121 -580.609410044236 -0.023228552045 -580.614027962171 -0.004617917935 -580.617436505382 -0.003408543210 -580.618596252449 -0.001159747067 -580.619196548885 -0.000600296437 -580.619994278531 -0.000797729646 -580.620559494037 -0.000565215506 -580.620954916449 -0.000395422411 -580.621149084812 -0.000194168364 -580.621267813954 -0.000118729142 -580.621300803885 -0.000032989931 -580.621313353687 -0.000012549802 -580.621315839851 -0.000002486164 -580.621241575429 0.000074264422 -580.621242091281 -0.000000515852 -580.621242107892 -0.000000016611 -580.621242126089 -0.000000018197 -580.621242130298 -0.000000004209 -580.621242134108 -0.000000003810 -580.621242137823 -0.000000003715 -580.621242139453 -0.000000001630 -580.621242139961 -0.000000000507 -580.621242140158 -0.000000000197 -580.621242140345 -0.000000000187 -580.621242140616 -0.000000000271 -580.621242140927 -0.000000000311 -580.621242141208 -0.000000000281 -580.621242141263 -0.000000000055 -580.621242141268 -0.000000000005 -580.621242141260 0.000000000008 -580.621242141 33 -0.0000 5.741010722193e+02 -3.138960784341e+03 1.087533334907e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.351950247201 -580.451723628569 -0.099773381368 -580.586394345835 -0.134670717267 -580.609641547115 -0.023247201279 -580.614277240026 -0.004635692911 -580.617703148255 -0.003425908229 -580.618867682146 -0.001164533891 -580.619473820534 -0.000606138388 -580.620263090805 -0.000789270271 -580.620832273487 -0.000569182682 -580.621215422402 -0.000383148915 -580.621408405235 -0.000192982833 -580.621524335647 -0.000115930412 -580.621559023693 -0.000034688047 -580.621573265462 -0.000014241769 -580.621575610952 -0.000002345490 -580.621504158180 0.000071452772 -580.621504679035 -0.000000520855 -580.621504693879 -0.000000014844 -580.621504709406 -0.000000015527 -580.621504711956 -0.000000002550 -580.621504713934 -0.000000001978 -580.621504716001 -0.000000002067 -580.621504717671 -0.000000001670 -580.621504718355 -0.000000000684 -580.621504718689 -0.000000000334 -580.621504719043 -0.000000000354 -580.621504719508 -0.000000000465 -580.621504719946 -0.000000000438 -580.621504720224 -0.000000000279 -580.621504720274 -0.000000000050 -580.621504720280 -0.000000000006 -580.621504720 32 0.0000 5.740970663120e+02 -3.136461720168e+03 1.086284905579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.352389736435 -580.452136944444 -0.099747208009 -580.586574891469 -0.134437947025 -580.609849557225 -0.023274665756 -580.614497204814 -0.004647647589 -580.617932493615 -0.003435288801 -580.619097610034 -0.001165116419 -580.619700481515 -0.000602871481 -580.620493894624 -0.000793413109 -580.621061388838 -0.000567494214 -580.621452052338 -0.000390663500 -580.621645015498 -0.000192963160 -580.621758609576 -0.000113594078 -580.621791488664 -0.000032879088 -580.621804935274 -0.000013446611 -580.621807419348 -0.000002484073 -580.621739986433 0.000067432914 -580.621740459804 -0.000000473370 -580.621740472156 -0.000000012353 -580.621740488572 -0.000000016415 -580.621740491288 -0.000000002716 -580.621740493555 -0.000000002266 -580.621740495741 -0.000000002186 -580.621740497000 -0.000000001259 -580.621740497502 -0.000000000502 -580.621740497725 -0.000000000223 -580.621740497900 -0.000000000175 -580.621740498084 -0.000000000184 -580.621740498320 -0.000000000237 -580.621740498571 -0.000000000251 -580.621740498644 -0.000000000073 -580.621740498658 -0.000000000014 -580.621740498657 0.000000000001 -580.621740499 33 -0.0000 5.740946560213e+02 -3.134011809973e+03 1.085060853446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.352337551443 -580.452171115409 -0.099833563966 -580.586650775737 -0.134479660329 -580.610032502595 -0.023381726858 -580.614700262706 -0.004667760111 -580.618148906506 -0.003448643800 -580.619320409364 -0.001171502858 -580.619924357454 -0.000603948090 -580.620709290892 -0.000784933438 -580.621273922364 -0.000564631472 -580.621656068188 -0.000382145824 -580.621848261839 -0.000192193651 -580.621965935791 -0.000117673952 -580.622001524804 -0.000035589013 -580.622015985584 -0.000014460780 -580.622018431986 -0.000002446403 -580.621948445835 0.000069986152 -580.621948926143 -0.000000480308 -580.621948941143 -0.000000015001 -580.621948954636 -0.000000013493 -580.621948957801 -0.000000003164 -580.621948960262 -0.000000002462 -580.621948962622 -0.000000002359 -580.621948964112 -0.000000001490 -580.621948964987 -0.000000000875 -580.621948965493 -0.000000000505 -580.621948965851 -0.000000000358 -580.621948966305 -0.000000000454 -580.621948966886 -0.000000000581 -580.621948967149 -0.000000000264 -580.621948967175 -0.000000000025 -580.621948967178 -0.000000000004 -580.621948967 32 0.0000 5.740891236668e+02 -3.131560920174e+03 1.083837226741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.352672193397 -580.452487070296 -0.099814876899 -580.586824826487 -0.134337756191 -580.610188212117 -0.023363385629 -580.614866916281 -0.004678704164 -580.618330125074 -0.003463208793 -580.619501742164 -0.001171617090 -580.620102497248 -0.000600755083 -580.620887971183 -0.000785473935 -580.621448316268 -0.000560345085 -580.621833714700 -0.000385398431 -580.622030840936 -0.000197126237 -580.622149244328 -0.000118403392 -580.622185488810 -0.000036244482 -580.622200058910 -0.000014570100 -580.622202362365 -0.000002303455 -580.622131813508 0.000070548857 -580.622132317149 -0.000000503641 -580.622132332415 -0.000000015267 -580.622132347736 -0.000000015320 -580.622132351149 -0.000000003414 -580.622132353791 -0.000000002641 -580.622132356187 -0.000000002396 -580.622132357684 -0.000000001497 -580.622132358523 -0.000000000839 -580.622132358979 -0.000000000456 -580.622132359264 -0.000000000286 -580.622132359633 -0.000000000369 -580.622132360162 -0.000000000529 -580.622132360417 -0.000000000255 -580.622132360466 -0.000000000048 -580.622132360471 -0.000000000005 -580.622132360471 -0.000000000000 -580.622132360 33 -0.0000 5.740885653323e+02 -3.129206096715e+03 1.082659388065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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 -580.411263183102 -580.489191172851 -0.077927989749 -580.577692454450 -0.088501281600 -580.597768862048 -0.020076407598 -580.600021017144 -0.002252155096 -580.601109845983 -0.001088828839 -580.601454984797 -0.000345138815 -580.601597275506 -0.000142290709 -580.601638285019 -0.000041009513 -580.601649909482 -0.000011624463 -580.601656009735 -0.000006100253 -580.601657405029 -0.000001395294 -580.601626595249 0.000030809780 -580.601627185639 -0.000000590390 -580.601627267881 -0.000000082243 -580.601627306303 -0.000000038422 -580.601627355279 -0.000000048976 -580.601627383224 -0.000000027945 -580.601627396017 -0.000000012793 -580.601627397148 -0.000000001131 -580.601627397364 -0.000000000215 -580.601627397397 -0.000000000033 -580.601627397411 -0.000000000014 -580.601627397416 -0.000000000005 -580.601627397 24 0.7298 5.739524163784e+02 -3.183801842567e+03 1.109997810909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.7298 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.428927934860 -580.504765341844 -0.075837406984 -580.587825553666 -0.083060211822 -580.606366269011 -0.018540715345 -580.608151436531 -0.001785167521 -580.608880577559 -0.000729141028 -580.609091570385 -0.000210992826 -580.609173449566 -0.000081879181 -580.609192785923 -0.000019336357 -580.609196285602 -0.000003499679 -580.609197174938 -0.000000889336 -580.609156911647 0.000040263291 -580.609157365316 -0.000000453669 -580.609157388579 -0.000000023263 -580.609157397773 -0.000000009195 -580.609157402792 -0.000000005019 -580.609157404924 -0.000000002132 -580.609157406158 -0.000000001234 -580.609157406346 -0.000000000187 -580.609157406394 -0.000000000048 -580.609157406405 -0.000000000012 -580.609157406 21 0.8896 5.739052348935e+02 -3.183344963135e+03 1.109790350816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.8896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.445655424496 -580.520419306223 -0.074763881727 -580.600669714491 -0.080250408267 -580.618260573738 -0.017590859247 -580.619889762813 -0.001629189075 -580.620499619479 -0.000609856666 -580.620658844302 -0.000159224823 -580.620717086400 -0.000058242098 -580.620729833132 -0.000012746732 -580.620673382927 0.000056450205 -580.620674326658 -0.000000943731 -580.620674552868 -0.000000226210 -580.620674712829 -0.000000159961 -580.620674808734 -0.000000095905 -580.620674831684 -0.000000022950 -580.620674834959 -0.000000003274 -580.620674835699 -0.000000000740 -580.620674835851 -0.000000000153 -580.620674835870 -0.000000000019 -580.620674835880 -0.000000000009 -580.620674836 20 0.9670 5.738570030221e+02 -3.182967063830e+03 1.109618477147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9670 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.460855003231 -580.535411315191 -0.074556311960 -580.614927609808 -0.079516294617 -580.632159222021 -0.017231612213 -580.633751687243 -0.001592465223 -580.634370227817 -0.000618540573 -580.634515129740 -0.000144901923 -580.634562548221 -0.000047418481 -580.634572043245 -0.000009495023 -580.634511897063 0.000060146182 -580.634512701592 -0.000000804529 -580.634512864743 -0.000000163152 -580.634512990072 -0.000000125329 -580.634513050351 -0.000000060279 -580.634513068622 -0.000000018271 -580.634513071499 -0.000000002877 -580.634513071947 -0.000000000448 -580.634513072040 -0.000000000093 -580.634513072074 -0.000000000035 -580.634513072074 0.000000000001 -580.634513072 20 1.0033 5.738090475069e+02 -3.182706199181e+03 1.109501984024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0033 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.475594611234 -580.550229964073 -0.074635352839 -580.629759714861 -0.079529750788 -580.646861427190 -0.017101712329 -580.648531024084 -0.001669596895 -580.649184684130 -0.000653660046 -580.649322757518 -0.000138073388 -580.649364240462 -0.000041482944 -580.649372255763 -0.000008015300 -580.649316365528 0.000055890235 -580.649317019389 -0.000000653861 -580.649317126922 -0.000000107533 -580.649317210040 -0.000000083118 -580.649317241444 -0.000000031405 -580.649317254007 -0.000000012563 -580.649317256348 -0.000000002341 -580.649317256783 -0.000000000435 -580.649317256873 -0.000000000091 -580.649317256886 -0.000000000012 -580.649317256901 -0.000000000016 -580.649317257 20 1.0213 5.737641316770e+02 -3.182594569243e+03 1.109457446509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.491507653905 -580.565861047200 -0.074353393295 -580.644787226246 -0.078926179046 -580.661656901081 -0.016869674835 -580.663330417485 -0.001673516404 -580.663978178995 -0.000647761509 -580.664109946057 -0.000131767063 -580.664148021114 -0.000038075056 -580.664155264212 -0.000007243098 -580.664111714141 0.000043550071 -580.664112343192 -0.000000629051 -580.664112433158 -0.000000089966 -580.664112492323 -0.000000059165 -580.664112519819 -0.000000027497 -580.664112528854 -0.000000009035 -580.664112530845 -0.000000001990 -580.664112531219 -0.000000000374 -580.664112531339 -0.000000000120 -580.664112531359 -0.000000000020 -580.664112531364 -0.000000000005 -580.664112531 20 1.0309 5.737246065672e+02 -3.182661428277e+03 1.109499162629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.509672397680 -580.582856869698 -0.073184472019 -580.659441430033 -0.076584560335 -580.675877645741 -0.016436215708 -580.677491548532 -0.001613902791 -580.678085699374 -0.000594150842 -580.678214669858 -0.000128970484 -580.678250951363 -0.000036281505 -580.678257356823 -0.000006405460 -580.678194412885 0.000062943937 -580.678195195952 -0.000000783067 -580.678195295912 -0.000000099960 -580.678195358730 -0.000000062818 -580.678195389013 -0.000000030283 -580.678195397372 -0.000000008358 -580.678195399904 -0.000000002532 -580.678195400343 -0.000000000440 -580.678195400481 -0.000000000137 -580.678195400504 -0.000000000023 -580.678195400508 -0.000000000004 -580.678195401 20 1.0362 5.736917425766e+02 -3.182921073796e+03 1.109633684401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0362 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.526396510666 -580.598332403767 -0.071935893100 -580.672722463538 -0.074390059772 -580.688869875404 -0.016147411866 -580.690443094053 -0.001573218649 -580.691007792055 -0.000564698002 -580.691139186985 -0.000131394930 -580.691174975839 -0.000035788854 -580.691180795528 -0.000005819689 -580.691159823093 0.000020972435 -580.691160564531 -0.000000741438 -580.691160651199 -0.000000086668 -580.691160704637 -0.000000053437 -580.691160728486 -0.000000023849 -580.691160737163 -0.000000008677 -580.691160740444 -0.000000003281 -580.691160740993 -0.000000000549 -580.691160741135 -0.000000000142 -580.691160741135 0.000000000000 -580.691160741139 -0.000000000004 -580.691160741 20 1.0392 5.736671757441e+02 -3.183412545703e+03 1.109879849505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0392 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.522499358051 -580.598371641059 -0.075872283007 -580.681803068440 -0.083431427381 -580.699903094351 -0.018100025911 -580.701697394349 -0.001794299998 -580.702501161889 -0.000803767541 -580.702633608610 -0.000132446720 -580.702675621667 -0.000042013058 -580.702685389498 -0.000009767831 -580.702665700183 0.000019689316 -580.702666357991 -0.000000657808 -580.702666455776 -0.000000097785 -580.702666516539 -0.000000060763 -580.702666547901 -0.000000031363 -580.702666558839 -0.000000010938 -580.702666561652 -0.000000002813 -580.702666562231 -0.000000000579 -580.702666562333 -0.000000000101 -580.702666562344 -0.000000000011 -580.702666562 19 1.0409 5.736522080553e+02 -3.184155848801e+03 1.110246586620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0409 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.501811791679 -580.580465530318 -0.078653738639 -580.681672182043 -0.101206651725 -580.706804411797 -0.025132229754 -580.710624712911 -0.003820301114 -580.712350034997 -0.001725322086 -580.712495760517 -0.000145725520 -580.712548955856 -0.000053195338 -580.712570425368 -0.000021469512 -580.712573540383 -0.000003115015 -580.712534341325 0.000039199058 -580.712534905006 -0.000000563681 -580.712534955612 -0.000000050606 -580.712534978267 -0.000000022655 -580.712534995053 -0.000000016786 -580.712534999940 -0.000000004887 -580.712535001994 -0.000000002053 -580.712535002238 -0.000000000244 -580.712535002281 -0.000000000043 -580.712535002294 -0.000000000013 -580.712535002 20 1.0418 5.736490343379e+02 -3.185230694097e+03 1.110772539492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0418 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.493753881891 -580.546054158560 -0.052300276669 -580.672291260223 -0.126237101663 -580.704797726409 -0.032506466187 -580.714615162559 -0.009817436149 -580.720352854705 -0.005737692146 -580.720611338557 -0.000258483853 -580.720681594033 -0.000070255476 -580.720730051784 -0.000048457752 -580.720736860478 -0.000006808693 -580.720702646632 0.000034213846 -580.720703219533 -0.000000572902 -580.720703289779 -0.000000070245 -580.720703325662 -0.000000035883 -580.720703352784 -0.000000027121 -580.720703360799 -0.000000008015 -580.720703363325 -0.000000002526 -580.720703363644 -0.000000000319 -580.720703363700 -0.000000000056 -580.720703363712 -0.000000000012 -580.720703364 20 1.0422 5.736594914964e+02 -3.186676669966e+03 1.111476434163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.494715559695 -580.544946976389 -0.050231416693 -580.629417164215 -0.084470187826 -580.658489733422 -0.029072569207 -580.704384806524 -0.045895073102 -580.719991176790 -0.015606370266 -580.726850109179 -0.006858932390 -580.727029262749 -0.000179153569 -580.727127961743 -0.000098698994 -580.727162787518 -0.000034825775 -580.727172274588 -0.000009487070 -580.727148379815 0.000023894774 -580.727148958970 -0.000000579156 -580.727149042143 -0.000000083173 -580.727149103281 -0.000000061137 -580.727149136569 -0.000000033288 -580.727149147826 -0.000000011257 -580.727149150130 -0.000000002305 -580.727149150435 -0.000000000305 -580.727149150472 -0.000000000037 -580.727149150485 -0.000000000012 -580.727149150 21 1.0420 5.736859008450e+02 -3.188594623812e+03 1.112407356146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.497762821206 -580.547090695788 -0.049327874582 -580.599565817981 -0.052475122193 -580.564906178250 0.034659639731 -580.676429462884 -0.111523284634 -580.693425728952 -0.016996266068 -580.707507753674 -0.014082024721 -580.731213131459 -0.023705377786 -580.731660056423 -0.000446924963 -580.731738759546 -0.000078703123 -580.731916226517 -0.000177466972 -580.731992602055 -0.000076375538 -580.731997208377 -0.000004606322 -580.731999470735 -0.000002262358 -580.731988170355 0.000011300380 -580.731988730712 -0.000000560357 -580.731988759242 -0.000000028530 -580.731988770949 -0.000000011707 -580.731988776924 -0.000000005975 -580.731988779399 -0.000000002475 -580.731988780745 -0.000000001346 -580.731988780939 -0.000000000194 -580.731988780968 -0.000000000029 -580.731988780967 0.000000000001 -580.731988781 24 1.0414 5.737293485170e+02 -3.191046258312e+03 1.113595440793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.500578328727 -580.562284510240 -0.061706181513 -580.564963046579 -0.002678536339 -580.511334756319 0.053628290260 -580.657488076120 -0.146153319800 -580.679649823904 -0.022161747784 -580.683493925025 -0.003844101121 -580.710534735682 -0.027040810657 -580.727576654828 -0.017041919146 -580.733334917012 -0.005758262184 -580.735171218236 -0.001836301224 -580.735324821454 -0.000153603218 -580.735379733679 -0.000054912225 -580.735417758524 -0.000038024845 -580.735424105298 -0.000006346774 -580.735424817908 -0.000000712610 -580.735425371383 -0.000000553476 -580.735425416860 -0.000000045476 -580.735425432915 -0.000000016055 -580.735425445513 -0.000000012598 -580.735425449693 -0.000000004180 -580.735425451507 -0.000000001814 -580.735425451697 -0.000000000191 -580.735425451726 -0.000000000029 -580.735425451733 -0.000000000007 -580.735425452 25 1.0406 5.737886204310e+02 -3.194051103501e+03 1.115051231517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0406 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.502681991959 -580.564744989873 -0.062062997913 -580.571116749716 -0.006371759844 -580.497148098486 0.073968651230 -580.651288319698 -0.154140221211 -580.664556102390 -0.013267782693 -580.672802632232 -0.008246529842 -580.653626041864 0.019176590368 -580.653537414902 0.000088626962 -580.653400790322 0.000136624581 -580.653408755171 -0.000007964849 -580.653407906402 0.000000848769 -580.653410224559 -0.000002318156 -580.653410860508 -0.000000635950 -580.653411823420 -0.000000962912 -580.653412341631 -0.000000518211 -580.653410801563 0.000001540067 -580.653410672978 0.000000128585 -580.653410678237 -0.000000005259 -580.653410682070 -0.000000003833 -580.653410685820 -0.000000003750 -580.653410686547 -0.000000000727 -580.653410686605 -0.000000000058 -580.653410686612 -0.000000000007 -580.653410687 24 0.9997 5.737637585345e+02 -3.197101531574e+03 1.116548394342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9997 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.505306158842 -580.565449241077 -0.060143082235 -580.558723561542 0.006725679535 -580.527285205854 0.031438355688 -580.651540447130 -0.124255241276 -580.655152800817 -0.003612353688 -580.655491830380 -0.000339029563 -580.655849805945 -0.000357975565 -580.655298539658 0.000551266286 -580.655297989118 0.000000550541 -580.655302296075 -0.000004306957 -580.655315933421 -0.000013637346 -580.655316141891 -0.000000208470 -580.655315338461 0.000000803430 -580.655316542277 -0.000001203816 -580.655316596473 -0.000000054196 -580.655316607534 -0.000000011062 -580.655316552226 0.000000055308 -580.655316569317 -0.000000017091 -580.655316580556 -0.000000011239 -580.655316587236 -0.000000006680 -580.655316587809 -0.000000000573 -580.655316587926 -0.000000000117 -580.655316587955 -0.000000000028 -580.655316587956 -0.000000000001 -580.655316588 25 1.0000 5.738156886513e+02 -3.200132223816e+03 1.118037684196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.505411619958 -580.565711072130 -0.060299452172 -580.559437347247 0.006273724883 -580.528592099985 0.030845247262 -580.652978467218 -0.124386367233 -580.656686425525 -0.003707958307 -580.657954652302 -0.001268226777 -580.657087717519 0.000866934783 -580.656504542892 0.000583174627 -580.656519294192 -0.000014751300 -580.656523002062 -0.000003707870 -580.656543716939 -0.000020714877 -580.656543967560 -0.000000250621 -580.656543213397 0.000000754163 -580.656544532586 -0.000001319190 -580.656544686258 -0.000000153672 -580.656544337732 0.000000348526 -580.656544351430 -0.000000013697 -580.656544372244 -0.000000020814 -580.656544381754 -0.000000009510 -580.656544382877 -0.000000001123 -580.656544383132 -0.000000000255 -580.656544383181 -0.000000000048 -580.656544383180 0.000000000001 -580.656544383 24 1.0002 5.739037886079e+02 -3.203349514531e+03 1.119590970933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0002 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.507948352357 -580.567597752046 -0.059649399689 -580.558039307892 0.009558444154 -580.536361977621 0.021677330270 -580.653453542289 -0.117091564668 -580.657167453889 -0.003713911600 -580.657751671728 -0.000584217839 -580.657889882753 -0.000138211025 -580.657212899928 0.000676982825 -580.657222454021 -0.000009554092 -580.657227023026 -0.000004569005 -580.657236054048 -0.000009031022 -580.657236125061 -0.000000071013 -580.657235551566 0.000000573494 -580.657236709645 -0.000001158079 -580.657236823866 -0.000000114220 -580.657236693612 0.000000130254 -580.657236685786 0.000000007826 -580.657236706934 -0.000000021147 -580.657236715463 -0.000000008529 -580.657236716443 -0.000000000980 -580.657236716721 -0.000000000279 -580.657236716798 -0.000000000077 -580.657236716810 -0.000000000012 -580.657236716798 0.000000000012 -580.657236717 25 1.0000 5.739173296877e+02 -3.205094591745e+03 1.120454969837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.507602963503 -580.568097417078 -0.060494453575 -580.566720287919 0.001377129159 -580.522255871795 0.044464416124 -580.654597576803 -0.132341705008 -580.658659115784 -0.004061538981 -580.660718596326 -0.002059480541 -580.658636459172 0.002082137154 -580.658190768727 0.000445690445 -580.658205486896 -0.000014718170 -580.658209301305 -0.000003814408 -580.658233391946 -0.000024090642 -580.658233537003 -0.000000145057 -580.658232993530 0.000000543474 -580.658234389335 -0.000001395805 -580.658234426602 -0.000000037267 -580.658234315110 0.000000111491 -580.658236229154 -0.000001914043 -580.658234004105 0.000002225049 -580.658234015301 -0.000000011196 -580.658234027511 -0.000000012210 -580.658234041327 -0.000000013816 -580.658234042637 -0.000000001310 -580.658234043057 -0.000000000420 -580.658234043122 -0.000000000065 -580.658234043134 -0.000000000012 -580.658234043138 -0.000000000004 -580.658234043 27 0.9999 5.739133375028e+02 -3.205953631589e+03 1.120883302431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.509279326295 -580.569773931569 -0.060494605273 -580.568272356549 0.001501575019 -580.524053852915 0.044218503635 -580.655617730904 -0.131563877989 -580.660736027240 -0.005118296335 -580.665422515183 -0.004686487943 -580.659189164976 0.006233350207 -580.658985461398 0.000203703578 -580.658997789131 -0.000012327733 -580.659001758306 -0.000003969176 -580.659018198622 -0.000016440315 -580.659018249657 -0.000000051035 -580.659018157471 0.000000092185 -580.659020097862 -0.000001940391 -580.659018972721 0.000001125141 -580.659018757350 0.000000215372 -580.659018776561 -0.000000019211 -580.659018789448 -0.000000012887 -580.659018796367 -0.000000006919 -580.659018797355 -0.000000000987 -580.659018797615 -0.000000000261 -580.659018797666 -0.000000000051 -580.659018797672 -0.000000000005 -580.659018798 24 0.9997 5.739602583480e+02 -3.208051492597e+03 1.121902867238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9997 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.509017003719 -580.569793673658 -0.060776669939 -580.568779528543 0.001014145115 -580.522100234300 0.046679294243 -580.655960090967 -0.133859856667 -580.660980081903 -0.005019990936 -580.665331415443 -0.004351333539 -580.659675014403 0.005656401039 -580.659446045885 0.000228968519 -580.659458883331 -0.000012837446 -580.659462870072 -0.000003986742 -580.659474287026 -0.000011416954 -580.659474316671 -0.000000029645 -580.659474144646 0.000000172025 -580.659475940333 -0.000001795687 -580.659475100840 0.000000839492 -580.659474841572 0.000000259268 -580.659474859269 -0.000000017696 -580.659474870994 -0.000000011725 -580.659474877191 -0.000000006198 -580.659474878072 -0.000000000881 -580.659474878321 -0.000000000250 -580.659474878379 -0.000000000057 -580.659474878388 -0.000000000010 -580.659474878 24 0.9996 5.739902111546e+02 -3.209733237722e+03 1.122724960855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9996 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.510938763644 -580.571333311910 -0.060394548265 -580.570414956488 0.000918355421 -580.524478464867 0.045936491621 -580.657143794122 -0.132665329255 -580.664561851525 -0.007418057404 -580.671847428868 -0.007285577343 -580.659877580494 0.011969848374 -580.659897950318 -0.000020369824 -580.659887056557 0.000010893761 -580.659891479576 -0.000004423019 -580.659910072176 -0.000018592600 -580.659910157209 -0.000000085033 -580.659910683748 -0.000000526539 -580.659913923630 -0.000003239882 -580.659910664965 0.000003258665 -580.659910588062 0.000000076903 -580.659910603227 -0.000000015165 -580.659910611350 -0.000000008123 -580.659910616206 -0.000000004856 -580.659910617303 -0.000000001096 -580.659910617641 -0.000000000339 -580.659910617719 -0.000000000078 -580.659910617725 -0.000000000006 -580.659910618 24 0.9996 5.739829829000e+02 -3.210585623677e+03 1.123151165144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9996 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.510895401290 -580.571995074524 -0.061099673235 -580.576333022476 -0.004337947952 -580.513500477456 0.062832545020 -580.656922251077 -0.143421773621 -580.664370827182 -0.007448576105 -580.671414866810 -0.007044039628 -580.660234832576 0.011180034234 -580.660221157447 0.000013675129 -580.660213577207 0.000007580239 -580.660217942813 -0.000004365606 -580.660227832283 -0.000009889470 -580.660227931284 -0.000000099001 -580.660228251885 -0.000000320601 -580.660231151631 -0.000002899746 -580.660228450879 0.000002700751 -580.660228334947 0.000000115933 -580.660228348042 -0.000000013095 -580.660228355029 -0.000000006987 -580.660228358988 -0.000000003959 -580.660228359877 -0.000000000888 -580.660228360178 -0.000000000302 -580.660228360243 -0.000000000065 -580.660228360250 -0.000000000007 -580.660228360 24 0.9995 5.740130270918e+02 -3.211374733259e+03 1.123531273317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.511842983741 -580.571653175902 -0.059810192161 -580.565571601136 0.006081574766 -580.534526442531 0.031045158604 -580.657249858315 -0.122723415784 -580.663627673768 -0.006377815452 -580.670184144466 -0.006556470698 -580.660208711742 0.009975432724 -580.660169254720 0.000039457022 -580.660171361817 -0.000002107097 -580.660175598077 -0.000004236260 -580.660199804079 -0.000024206002 -580.660199792251 0.000000011828 -580.660200041920 -0.000000249670 -580.660202616997 -0.000002575077 -580.660200424131 0.000002192867 -580.660200329007 0.000000095124 -580.660200342230 -0.000000013223 -580.660200349360 -0.000000007130 -580.660200353528 -0.000000004168 -580.660200354500 -0.000000000972 -580.660200354833 -0.000000000333 -580.660200354910 -0.000000000077 -580.660200354921 -0.000000000011 -580.660200355 24 0.9997 5.740093442442e+02 -3.212469608762e+03 1.124075774600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 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. 0.9997 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -580.512469049618 -580.572975817649 -0.060506768031 -580.574334226372 -0.001358408723 -580.522048881444 0.052285344928 -580.658350853451 -0.136301972007 -580.667853807168 -0.009502953717 -580.675445528762 -0.007591721595 -580.660438240394 0.015007288368 -580.660526977164 -0.000088736769 -580.660484423685 0.000042553479 -580.660489272687 -0.000004849002 -580.660498121583 -0.000008848897 -580.660498456939 -0.000000335355 -580.660499281214 -0.000000824276 -580.660504011739 -0.000004730525 -580.660506879321 -0.000002867583 -580.660509160103 -0.000002280781 -580.660520883990 -0.000011723888 -580.660542243506 -0.000021359516 -580.660560753853 -0.000018510347 -580.660601374731 -0.000040620878 -580.660716481773 -0.000115107042 -580.660819225813 -0.000102744041 -580.661006436751 -0.000187210938 -580.661569916020 -0.000563479269 -580.662120266297 -0.000550350277 -580.662959600154 -0.000839333858 -580.665409157451 -0.002449557297 -580.668023258219 -0.002614100767 -580.670994684615 -0.002971426396 -580.678467031073 -0.007472346458 -580.684919365383 -0.006452334310 -580.690788703820 -0.005869338436 -580.699345396334 -0.008556692515 -580.705257720818 -0.005912324484 -580.709517742113 -0.004260021295 -580.712844696712 -0.003326954599 -580.715091884373 -0.002247187661 -580.716614388810 -0.001522504437 -580.717550809615 -0.000936420805 -580.718183459773 -0.000632650158 -580.718560262154 -0.000376802381 -580.718816436426 -0.000256174272 -580.719022368711 -0.000205932286 -580.719166723193 -0.000144354482 -580.736767980242 -0.017601257049 -580.742758718085 -0.005990737843 -580.742849034363 -0.000090316278 -580.742881208457 -0.000032174094 -580.742901303973 -0.000020095516 -580.742904309776 -0.000003005803 -580.742905314457 -0.000001004680 -580.742905415028 -0.000000100571 -580.742905462339 -0.000000047311 -580.742905473943 -0.000000011604 -580.742905477060 -0.000000003117 -580.742905477617 -0.000000000557 -580.742905477658 -0.000000000040 -580.742905477656 0.000000000002 -580.742905478 59 1.0371 5.741111987455e+02 -3.212475468271e+03 1.124053390919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221038478 LenY= 3220948037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0371 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 0.000 147.166 1.380 156.299 0.480 -1.558 129.645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C H H H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.06077 0.00876 -0.06876 0.02264 -0.06154 0.02397 -0.32010 0.02453 0.00016 0.00029 0.00049 -0.00022 -0.00432 -0.00344 0.00009 0.00014 -0.00345 -0.00431 -0.00447 -0.00340 -0.07799 0.10856 0.10322 -0.02457 -0.00878 -0.00863 0.00268 0.01252 0.00411 0.00199 0.00027 0.05791 -34.16089 4.92420 -38.64782 12.72673 -34.58968 13.47455 -179.92527 13.78970 0.35341 0.64261 1.09458 -0.49604 -9.65455 -7.68878 0.20070 0.30388 -7.72024 -9.64018 -9.98281 -7.60656 -43.84015 61.02277 58.01797 -13.80820 -19.61241 -19.27934 1.50686 27.98333 9.19565 4.45277 0.60412 -17.55286 -12.18946 1.75708 -13.79050 4.54121 -12.34246 4.80805 -64.20181 4.92051 0.12610 0.22930 0.39057 -0.17700 -3.44498 -2.74355 0.07162 0.10843 -2.75477 -3.43985 -3.56212 -2.71421 -15.64326 21.77444 20.70225 -4.92711 -6.99820 -6.87935 0.53768 9.98515 3.28124 1.58886 0.21556 -6.26330 -11.39485 1.64254 -12.89153 4.24518 -11.53787 4.49462 -60.01661 4.59975 0.11788 0.21435 0.36511 -0.16546 -3.22041 -2.56470 0.06695 0.10136 -2.57520 -3.21562 -3.32991 -2.53728 -14.62350 20.35500 19.35271 -4.60592 -6.54200 -6.43089 0.50263 9.33424 3.06734 1.48528 0.20151 -5.85501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.073126 -0.005918 -0.076088 0.002385 -0.074515 0.006614 -0.989919 0.006930 0.004112 0.001348 0.001958 0.000400 0.008626 0.008352 0.002401 0.004005 0.008813 0.009029 0.009009 0.008664 0.077993 -0.310911 -0.334620 0.001183 -0.027531 -0.029040 -0.001807 0.003258 0.007048 0.000510 0.006779 -0.286846 0.034317 0.005859 0.048458 0.015275 0.031645 -0.014201 0.496005 -0.008619 -0.006384 0.004007 -0.003878 0.000138 0.003474 0.006722 0.002258 -0.004820 -0.002279 -0.018535 0.001818 -0.016996 0.118642 -0.322404 -0.299838 0.001628 0.027310 0.028890 0.015909 -0.002949 -0.002001 -0.000817 -0.002305 -0.231974 0.038808 0.000059 0.027631 -0.017659 0.042870 0.007587 0.493914 0.001689 0.002272 -0.005355 0.001919 -0.000538 -0.012100 -0.015074 -0.004659 0.000816 -0.006534 0.009506 -0.010828 0.008332 -0.196634 0.633315 0.634458 -0.002811 0.000221 0.000150 -0.014102 -0.000309 -0.005047 0.000307 -0.004474 0.518820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.000992 -0.001851 -0.002549 0.000737 -0.010902 -0.016279 -0.025525 0.015224 0.011302 0.001968 0.005153 -0.003796 0.002685 -0.002069 -0.004590 -0.010674 -0.001501 -0.003080 0.000865 0.004392 0.002821 -0.008732 0.011171 -0.001715 -0.039277 0.036147 -0.000166 0.000946 0.005722 0.000566 0.002160 0.029604 0.011495 0.001144 -0.000354 -0.020319 0.004544 0.008725 0.061179 0.010946 0.002260 0.010253 -0.009152 -0.009844 -0.004104 -0.004532 0.008914 -0.001183 0.002754 -0.000321 0.002942 0.000566 0.013139 -0.146470 0.028622 0.004206 -0.004348 -0.005391 -0.002961 0.006206 -0.000924 -0.006150 -0.000017 0.083164 -0.005231 0.000216 0.005828 0.002616 0.003000 0.014046 0.001047 -0.016685 0.002385 -0.000837 0.004083 -0.005375 0.011598 -0.008562 0.002938 -0.004115 0.013952 0.001399 -0.012662 -0.005649 -0.021066 0.006017 0.133112 -0.002848 -0.003389 -0.006486 -0.003776 0.002913 0.000053 -0.000555 0.000254 0.183057 0.9947 -0.014 -0.1017 0.0637 0.8612 0.5043 0.0805 -0.5081 0.8575 -0.0743 0.0313 0.043 -9.972 4.204 5.769 -3.558 1.5 2.058 -3.326 1.402 1.924 1 C 13 0.9727 0.1498 -0.177 0.176 0.0203 0.9842 -0.151 0.9885 0.0067 -0.0064 3.0E-4 0.0061 -0.86 0.036 0.824 -0.307 0.013 0.294 -0.287 0.012 0.275 2 C 13 0.9998 0.0203 0.0023 0.0029 -0.252 0.9677 -0.0203 0.9675 0.2521 -0.0761 0.0261 0.05 -10.217 3.504 6.713 -3.646 1.25 2.396 -3.408 1.169 2.239 3 C 13 0.5264 -0.057 0.8483 0.6925 0.6077 -0.3888 -0.4933 0.7921 0.3593 -0.0304 0.0144 0.016 -4.085 1.938 2.147 -1.458 0.691 0.766 -1.363 0.646 0.716 4 C 13 0.994 0.102 -0.0406 -0.1085 0.9682 -0.2254 0.0164 0.2284 0.9734 -0.0758 0.0322 0.0437 -10.174 4.317 5.857 -3.63 1.54 2.09 -3.394 1.44 1.954 5 C 13 0.4472 0.8002 -0.3995 -0.3128 0.5584 0.7683 0.838 -0.2186 0.5 -0.0303 0.0142 0.0161 -4.067 1.911 2.156 -1.451 0.682 0.769 -1.357 0.638 0.719 6 C 13 0.999 0.0172 -0.0411 0.0349 0.2707 0.962 -0.0276 0.9625 -0.2698 -0.9929 0.4964 0.4964 -133.234 66.616 66.618 -47.541 23.77 23.771 -44.442 22.221 22.221 7 C 13 -0.4493 0.7203 0.5285 0.0756 -0.5588 0.8259 0.8902 0.411 0.1966 -0.0304 0.014 0.0164 -4.074 1.876 2.197 -1.454 0.669 0.784 -1.359 0.626 0.733 8 C 13 -0.5317 0.8454 -0.0512 -0.2824 -0.12 0.9517 0.7984 0.5205 0.3026 -0.0136 0.0013 0.0123 -7.277 0.694 6.583 -2.596 0.248 2.349 -2.427 0.231 2.196 9 H 1 -0.5881 0.1076 0.8016 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