Gaussian 16 6-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 (5D, 7F) def2SVP 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.487;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6883,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9771869.1.houk_pod_xgold.q/Gau-26561.inp" -scrdir="/work/9771869.1.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 H-TS-cyclooctyne_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 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 31 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. -10.30650 -10.30471 -10.29897 -10.29820 -10.29409 -10.29322 -10.29247 -10.27436 -1.05186 -0.91523 -0.87653 -0.85275 -0.77852 -0.77720 -0.77391 -0.75861 -0.67891 -0.66017 -0.64271 -0.64031 -0.57185 -0.55777 -0.55369 -0.55315 -0.54143 -0.51912 -0.51762 -0.49543 -0.47944 -0.46365 -0.45941 -0.44922 -0.43432 -0.43182 -0.42966 -0.41583 -0.41155 -0.40848 -0.40189 -0.39552 -0.38695 -0.32097 -0.24483 0.02255 0.11944 0.13020 0.14501 0.15539 0.15779 0.17893 0.18389 0.18658 0.18883 0.19724 0.20171 0.20999 0.21597 0.22110 0.22828 0.23525 0.23921 0.24560 0.24770 0.25310 0.25599 0.27484 0.27691 0.28856 0.30245 0.30707 0.32611 0.33639 0.35055 0.35322 0.37048 0.37358 0.38252 0.43097 0.47730 0.50133 0.50711 0.51077 0.51700 0.52196 0.53574 0.55031 0.55579 0.57712 0.59009 0.60624 0.64613 0.64938 0.65776 0.66103 0.67025 0.67315 0.68911 0.70164 0.70957 0.71250 0.71829 0.72373 0.72593 0.72688 0.73416 0.73917 0.74763 0.74920 0.75146 0.75770 0.76192 0.76619 0.77328 0.77597 0.77750 0.78237 0.78901 0.79335 0.79589 0.79836 0.80357 0.80659 0.81055 0.81950 0.82491 0.83493 0.83861 0.85259 0.87255 0.88644 0.90325 0.94080 0.95029 0.96539 1.00442 1.02674 1.05734 1.09952 1.11581 1.12540 1.14008 1.14633 1.19041 1.20609 1.26376 1.29827 1.31059 1.34063 1.34152 1.36045 1.38925 1.39414 1.41618 1.43018 1.44419 1.48977 1.53303 1.57286 1.58539 1.59190 1.59500 1.62156 1.63065 1.64076 1.64954 1.65246 1.67101 1.68363 1.68917 1.72051 1.73667 1.75186 1.76151 1.79412 1.80289 1.81429 1.81990 1.83184 1.86963 1.88501 1.88727 1.90136 1.90380 1.91576 1.91990 1.92399 1.93294 1.93704 1.94042 1.94824 1.95720 1.96356 1.97472 1.97892 1.99652 2.00123 2.01931 2.02671 2.03254 2.04566 2.06073 2.07356 2.08534 2.08765 2.10581 2.11620 2.12452 2.14640 2.16358 2.18103 2.19984 2.23416 2.26742 2.27945 2.28737 2.30821 2.31541 2.33156 2.33711 2.35166 2.37261 2.39365 2.41317 2.42980 2.43151 2.45300 2.47735 2.51698 2.52644 2.54070 2.56093 2.56987 2.58692 2.59130 2.63181 2.65084 2.66584 2.67096 2.67757 2.72954 2.73421 2.75577 2.78232 2.80076 2.84623 2.86862 2.88844 2.90342 2.92644 2.97188 2.97342 2.97609 2.97857 3.00349 3.02286 3.06660 3.08303 3.08368 3.09145 3.10405 3.12728 3.13345 3.14168 3.15654 3.17126 3.20860 3.46769 -10.33926 -10.31433 -10.31207 -10.31076 -10.31043 -10.30588 -10.30575 -10.29881 -10.29446 -10.29408 -10.29307 -10.29247 -10.28171 -1.04769 -0.91791 -0.87729 -0.85671 -0.77789 -0.77553 -0.77328 -0.76301 -0.68029 -0.66072 -0.64025 -0.63773 -0.57408 -0.56087 -0.55284 -0.55230 -0.54194 -0.52077 -0.51764 -0.49761 -0.47478 -0.46868 -0.45931 -0.44867 -0.43396 -0.43111 -0.42869 -0.40989 -0.40808 -0.40605 -0.39945 -0.39586 -0.38510 -0.32329 -0.24934 0.02248 0.11724 0.12980 0.14432 0.15547 0.15755 0.17918 0.18419 0.18729 0.18935 0.19764 0.20195 0.21024 0.21582 0.22057 0.22784 0.23623 0.23978 0.24646 0.25013 0.25536 0.25741 0.27463 0.27716 0.28849 0.30437 0.30749 0.32310 0.33687 0.35184 0.35550 0.37102 0.37327 0.38213 0.42962 0.47587 0.49971 0.50694 0.51042 0.51679 0.51918 0.53466 0.55039 0.55886 0.57782 0.58974 0.62059 0.64990 0.65329 0.65550 0.66073 0.67037 0.67388 0.68846 0.70189 0.70875 0.71134 0.71761 0.72543 0.72657 0.72690 0.73506 0.73879 0.74740 0.74947 0.75165 0.75752 0.76216 0.76475 0.77287 0.77557 0.77803 0.78195 0.79000 0.79360 0.79613 0.79831 0.80346 0.80524 0.81056 0.82005 0.82492 0.83473 0.83809 0.85286 0.87384 0.88617 0.90422 0.94050 0.94950 0.96520 1.00354 1.02425 1.05514 1.09890 1.11611 1.12656 1.13835 1.14587 1.19027 1.20560 1.26039 1.29820 1.30971 1.33853 1.34174 1.36120 1.38898 1.39396 1.41562 1.43034 1.44403 1.49350 1.53313 1.57043 1.58706 1.59361 1.59820 1.62146 1.63251 1.64094 1.65021 1.65133 1.66977 1.68186 1.68806 1.71906 1.73711 1.74630 1.75564 1.79322 1.80213 1.81263 1.82111 1.83045 1.86756 1.88426 1.88687 1.90109 1.90472 1.91437 1.92051 1.92506 1.93119 1.93733 1.94057 1.94680 1.95406 1.96313 1.97284 1.97805 1.99292 1.99922 2.02033 2.02496 2.03307 2.04290 2.06234 2.07467 2.08437 2.08848 2.10456 2.11591 2.12478 2.14598 2.16341 2.18282 2.20066 2.23494 2.26815 2.28091 2.28989 2.31070 2.31775 2.33180 2.33698 2.35463 2.37409 2.39256 2.41589 2.43198 2.43366 2.45305 2.47691 2.51571 2.52486 2.54048 2.56121 2.57277 2.58866 2.59293 2.63149 2.65002 2.66823 2.67209 2.68031 2.72992 2.74249 2.75369 2.78101 2.80116 2.84719 2.86763 2.89276 2.90654 2.92572 2.97259 2.97286 2.97698 2.97925 3.00344 3.02237 3.06627 3.08229 3.08326 3.09190 3.10353 3.12639 3.13214 3.14326 3.15620 3.17071 3.20660 3.46244 2.0486 -0.2344 -0.0188 2.0621 -88.7623 -76.2772 -78.9872 1.9397 0.5507 -0.3514 -7.4201 5.0650 2.3550 1.9397 0.5507 -0.3514 79.2449 1.5010 1.1336 1.2344 -0.6344 -5.0002 -2.3708 1.0907 -0.8719 -1.0511 -3326.4111 -820.1015 -287.5866 19.3570 26.9729 8.4575 -1.0144 -3.4272 -1.1097 -619.1900 -537.1755 -188.0840 -4.2151 1.0653 -0.0669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4047,-.0726,-.3663;.3584,-1.5211,-.2003;.8592,1.0477,-.3969;1.8098,-2.0299,-.3167;-.0619,-1.765,.7904;-.2892,-2.0097,-.9461;1.9034,2.0638,-.3019;2.8558,-1.2548,.5128;1.83,-3.0853,-.0253;2.1047,-1.9994,-1.3717;3.0967,1.4058,.4244;2.2075,2.3924,-1.3115;1.5767,2.9682,.2379;3.5132,.0146,-.1049;2.4242,-1.0037,1.498;3.6699,-1.9652,.7276;3.9599,2.0884,.3557;2.856,1.3244,1.4978;3.3948,-.0058,-1.2033;4.5983,-.0714,.0691;-2.3638,.0612,.09;-3.1161,-.7203,1.1274;-3.211,-.3338,-1.0835;-3.0136,1.3846,.3486;-3.9024,.1626,.1746;-3.0383,-.3931,2.1682;-3.198,-1.8029,.9916;-3.297,-1.3994,-1.3159;-3.2107,.328,-1.9541;-2.9285,1.8052,1.3545;-3.0028,2.1201,-.4604; 0.000000 1.458709 0.000000 1.209408 2.624568 0.000000 2.409910 1.542423 3.222043 0.000000 2.102267 1.103389 3.188914 2.190633 0.000000 2.137699 1.101926 3.311785 2.191487 1.768263 0.000000 2.610528 3.905046 1.460130 4.094783 4.440172 4.670766 0.000000 2.859751 2.610834 3.180476 1.543601 2.974898 3.548121 3.547374 0.000000 3.350266 2.154805 4.261756 1.095125 2.447019 2.548784 5.157086 2.166195 0.000000 2.759255 2.156537 3.433137 1.095898 3.069775 2.431515 4.206531 2.160962 1.751426 0.000000 3.171436 4.056546 2.410266 3.742844 4.490464 5.000814 1.544179 2.672916 4.687913 3.975597 0.000000 3.196835 4.468707 2.112457 4.550147 5.181819 5.073949 1.104408 4.129153 5.639299 4.393378 2.185741 0.000000 3.314414 4.672307 2.146186 5.034147 5.039174 5.446339 1.102726 4.421031 6.064544 5.248505 2.187822 1.769192 0.000000 3.120688 3.510037 2.862898 2.669484 4.092584 4.389035 2.613296 1.557248 3.528284 2.764951 1.545593 2.968903 3.548403 0.000000 2.901871 2.723878 3.201283 2.173342 2.694576 3.787884 3.594506 1.104537 2.646967 3.054281 2.722215 4.412869 4.252339 2.189060 0.000000 3.929407 3.467631 4.271120 2.134132 3.737670 4.298591 4.518137 1.101667 2.281756 2.618769 3.432805 5.028425 5.381486 2.153447 1.752118 0.000000 4.222734 5.129279 3.356233 4.694205 5.586851 6.045216 2.159228 3.524365 5.607977 4.810019 1.102697 2.437806 2.543198 2.170820 3.636606 4.081029 0.000000 3.381647 4.149545 2.766559 3.954473 4.307979 5.194326 2.166344 2.760898 4.776810 4.454910 1.103066 3.074626 2.434400 2.171619 2.367808 3.475256 1.762666 0.000000 3.105827 3.538707 2.861745 2.719440 4.361000 4.201683 2.705566 2.189873 3.649645 2.380624 2.175041 2.678147 3.771900 1.104997 3.038926 2.764685 2.671236 3.058717 0.000000 4.216219 4.489068 3.930767 3.429326 5.010602 5.354991 3.458238 2.152638 4.093418 3.465731 2.136166 3.700304 4.289320 1.102399 2.763698 2.209584 2.270381 2.650539 1.752630 0.000000 2.809053 3.162060 3.405592 4.685893 3.020708 3.109045 4.730054 5.399547 5.244324 5.133315 5.633580 5.319338 4.898974 5.880417 5.103103 6.396812 6.646079 5.551941 5.902499 6.963485 0.000000 3.878944 3.804717 4.609995 5.297613 3.245474 3.735347 5.915194 6.027140 5.602332 5.927755 6.604018 6.631532 6.034757 6.782719 5.559853 6.910799 7.652099 6.323245 6.952314 7.813667 1.500958 0.000000 3.695338 3.863952 4.352708 5.354741 3.934035 3.371071 5.702324 6.340500 5.839771 5.577998 6.714675 6.069891 5.964119 6.803914 6.234419 7.299883 7.704579 6.798591 6.615039 7.898288 1.500278 2.246463 0.000000 3.784082 4.484948 3.958279 5.946985 4.339100 4.540847 5.006192 6.437643 6.601590 6.372455 6.110861 5.570608 4.857073 6.684420 6.049370 7.485624 7.009020 5.981380 6.738685 7.755019 1.496748 2.246679 2.245540 0.000000 4.347220 4.596656 4.876704 6.138174 4.340984 4.362248 6.127701 6.913450 6.591620 6.568875 7.113011 6.671613 6.155912 7.422257 6.567863 7.884965 8.096758 6.983984 7.428045 8.504582 1.544168 1.518459 1.518912 1.520955 0.000000 4.287273 4.291870 4.883275 5.688455 3.555297 4.457574 6.046368 6.182536 5.980055 6.446900 6.626871 6.883721 6.026828 6.946595 5.537253 7.039016 7.643235 6.175925 7.273437 7.926465 2.231662 1.093821 3.256858 2.543945 2.242772 0.000000 4.220991 3.761330 5.149228 5.180838 3.142791 3.501145 6.530626 6.097354 5.287691 5.808808 7.088061 7.219668 6.791847 7.038826 5.701221 6.874876 8.172091 6.832788 7.177219 8.039402 2.232427 1.094182 2.542538 3.256918 2.242082 1.843318 0.000000 4.045310 3.823759 4.909868 5.241718 3.877638 3.091251 6.329829 6.420412 5.549299 5.435224 7.195657 6.684088 6.726303 7.060066 6.388003 7.282430 8.223303 7.293528 6.836346 8.125173 2.231812 2.542402 1.094089 3.255977 2.242289 3.635795 2.344584 0.000000 3.968940 4.385561 4.416639 5.783262 4.671997 3.874988 5.647764 6.737406 6.385922 5.831761 6.826598 5.833644 5.890202 6.980556 6.741075 7.732580 7.736435 7.050763 6.656431 8.076752 2.228611 3.256313 1.093538 2.541169 2.244309 4.188460 3.635627 1.843525 0.000000 4.194890 4.928002 4.241159 6.320751 4.613239 5.177979 5.114431 6.597692 6.961649 6.873145 6.109599 5.816363 4.784927 6.843267 6.046598 7.625464 6.966191 5.806158 7.057331 7.862997 2.226912 2.542651 3.255599 1.093654 2.244763 2.346623 3.636362 4.187678 3.634381 0.000000 4.053107 4.962202 4.008609 6.356411 5.030626 4.965277 4.909113 6.830800 7.116314 6.624745 6.204624 5.286366 4.709417 6.856909 6.560912 7.913668 7.010489 6.228430 6.782391 7.928460 2.224858 3.256039 2.540243 1.093421 2.245901 3.636874 4.187628 3.633890 2.342194 1.843528 0.000000 1.4731991 0.3967072 0.3412766 Grimme-D2 -0.0237867337 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= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 0 forward 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.487;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6883,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.4871;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6882,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0238031271 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.124,-.0577,-.1509;.1904,-1.5233,-.0768;.5786,.9904,-.2913;1.6359,-1.8638,-.4348;-.0417,-1.8761,.9446;-.4969,-2.0717,-.7437;1.7034,1.9139,-.3755;2.7286,-1.2488,.4638;1.7302,-2.9613,-.4;1.8197,-1.579,-1.485;2.922,1.3944,.4058;1.9754,2.06,-1.4357;1.4271,2.9137,.0064;3.4595,.0226,-.0229;2.3212,-1.0723,1.4751;3.5046,-2.0189,.5964;3.7294,2.1376,.2984;2.6702,1.3657,1.4797;3.5541,-.0072,-1.1235;4.4916,-.0363,.3582;-1.9252,.0916,.019;-2.7413,-.6991,1.0643;-2.9001,-.3204,-1.1012;-2.7228,1.3639,.3021;-3.6448,.1426,.1565;-2.6409,-.3827,2.1101;-2.7839,-1.7888,.9421;-2.9524,-1.388,-1.3504;-2.9389,.3331,-1.9814;-2.6192,1.8002,1.3035;-2.7495,2.1153,-.4972; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0238247640 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1607,-.056,-.1467;.1924,-1.5217,-.077;.5721,.992,-.2912;1.6364,-1.8622,-.4352;-.0385,-1.8774,.9439;-.4931,-2.0737,-.7431;1.7041,1.9095,-.3758;2.7291,-1.2487,.4639;1.7299,-2.9596,-.4005;1.8216,-1.5783,-1.4855;2.9228,1.394,.4062;1.9758,2.0575,-1.4359;1.4247,2.9088,.0067;3.4602,.0225,-.0228;2.3214,-1.0723,1.4753;3.505,-2.0187,.5969;3.7294,2.1378,.2984;2.6708,1.3656,1.48;3.5544,-.0071,-1.1233;4.4924,-.0367,.358;-1.8911,.0902,.0157;-2.7387,-.6965,1.0605;-2.8976,-.3191,-1.0973;-2.7201,1.3598,.3009;-3.6501,.1433,.157;-2.6391,-.3831,2.1082;-2.7829,-1.7874,.9419;-2.9515,-1.3868,-1.3499;-2.9376,.332,-1.9803;-2.6177,1.7995,1.3019;-2.7492,2.1145,-.4962; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0238583330 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1982,-.0527,-.1425;.1925,-1.5189,-.077;.5612,.9922,-.2906;1.6366,-1.8588,-.4357;-.0346,-1.879,.9434;-.4888,-2.0779,-.7421;1.7035,1.9031,-.3758;2.7297,-1.2483,.4642;1.7275,-2.9564,-.4007;1.8238,-1.5764,-1.4862;2.9236,1.393,.4066;1.9749,2.0519,-1.436;1.4226,2.9026,.006;3.4613,.0223,-.0225;2.3218,-1.072,1.4754;3.5052,-2.0188,.5972;3.7286,2.1384,.2976;2.672,1.3652,1.4805;3.5549,-.007,-1.1231;4.4936,-.0373,.3577;-1.8603,.0887,.0125;-2.7341,-.6937,1.0561;-2.8931,-.3179,-1.0933;-2.7149,1.3552,.2994;-3.6509,.1439,.1571;-2.6358,-.3835,2.1056;-2.7808,-1.7856,.9412;-2.9497,-1.3853,-1.3492;-2.935,.3308,-1.9788;-2.6145,1.7984,1.2998;-2.7473,2.1132,-.4953; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0239156387 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2337,-.0488,-.1385;.19,-1.5143,-.0768;.5442,.9922,-.289;1.6358,-1.8524,-.4364;-.0307,-1.8796,.9433;-.4851,-2.0832,-.7402;1.7,1.8929,-.3755;2.7306,-1.2476,.4645;1.7226,-2.9502,-.4013;1.8257,-1.5716,-1.4869;2.9235,1.3909,.407;1.971,2.0396,-1.4362;1.4203,2.8941,.0031;3.4633,.0219,-.0218;2.3229,-1.0714,1.4758;3.5046,-2.0196,.5968;3.7252,2.1394,.2947;2.6742,1.3644,1.4815;3.5562,-.0072,-1.1225;4.4959,-.038,.3577;-1.8359,.0874,.0099;-2.726,-.6913,1.0516;-2.8857,-.317,-1.09;-2.7059,1.3509,.2974;-3.6466,.1448,.1569;-2.6284,-.3835,2.1022;-2.7755,-1.7836,.9393;-2.945,-1.3842,-1.3479;-2.9288,.3298,-1.9773;-2.6065,1.7965,1.2972;-2.7409,2.1111,-.4955; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0240145357 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2585,-.0464,-.1355;.1847,-1.5082,-.076;.5202,.9945,-.2853;1.6329,-1.8413,-.4373;-.0278,-1.8774,.9446;-.4837,-2.088,-.7368;1.692,1.8777,-.3748;2.7315,-1.2461,.4649;1.7148,-2.9394,-.4055;1.8248,-1.5586,-1.4871;2.921,1.3866,.4071;1.9613,2.014,-1.4374;1.4173,2.8831,-.005;3.4668,.021,-.0204;2.3257,-1.0702,1.477;3.5019,-2.0223,.5945;3.7158,2.1413,.2872;2.6774,1.3625,1.483;3.56,-.008,-1.121;4.4994,-.0383,.3596;-1.825,.0865,.0082;-2.7138,-.69,1.0479;-2.8749,-.3169,-1.0889;-2.6918,1.3483,.2951;-3.6372,.146,.1563;-2.6125,-.3832,2.0983;-2.7634,-1.7822,.9355;-2.9346,-1.384,-1.3464;-2.9154,.329,-1.9768;-2.5886,1.7941,1.2942;-2.7251,2.1086,-.4977; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0241271402 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2718,-.0469,-.133;.1796,-1.5026,-.0736;.4944,1.002,-.2791;1.6282,-1.8282,-.439;-.0293,-1.8726,.9473;-.487,-2.0856,-.733;1.6819,1.8611,-.3756;2.732,-1.2446,.465;1.7106,-2.9266,-.4175;1.8175,-1.5373,-1.4869;2.9152,1.3801,.4062;1.9495,1.985,-1.4404;1.4183,2.8747,-.0186;3.4712,.0192,-.0179;2.3292,-1.0696,1.4786;3.4973,-2.0265,.5899;3.7023,2.1418,.2791;2.6764,1.3593,1.4832;3.5686,-.0104,-1.1181;4.502,-.0374,.3672;-1.8196,.0847,.0068;-2.7012,-.69,1.0459;-2.8641,-.3177,-1.0899;-2.6759,1.3475,.2926;-3.6272,.1477,.1558;-2.5964,-.3834,2.0962;-2.7512,-1.7822,.9331;-2.9243,-1.385,-1.3466;-2.9016,.328,-1.9782;-2.5688,1.7934,1.2914;-2.7059,2.1072,-.5009; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0242300182 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2812,-.0478,-.1291;.1772,-1.4978,-.0698;.4694,1.0142,-.2709;1.624,-1.8148,-.4428;-.0278,-1.8695,.9514;-.4898,-2.0823,-.7276;1.6729,1.8466,-.3797;2.7319,-1.2447,.4646;1.7089,-2.9136,-.4391;1.8078,-1.508,-1.4873;2.907,1.3727,.4045;1.9387,1.9532,-1.4473;1.4235,2.8698,-.0387;3.4755,.0164,-.0134;2.3314,-1.0716,1.4793;3.4921,-2.0323,.5846;3.6878,2.1401,.2748;2.6681,1.3544,1.4814;3.5837,-.0146,-1.1126;4.5024,-.0359,.383;-1.8127,.0809,.0055;-2.6917,-.6902,1.0449;-2.8554,-.319,-1.0911;-2.6606,1.3468,.2899;-3.6175,.1501,.1551;-2.5834,-.3833,2.0948;-2.744,-1.7825,.9326;-2.9182,-1.3863,-1.3472;-2.8898,.3266,-1.9797;-2.5494,1.7932,1.2882;-2.6865,2.1056,-.5047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0243198767 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2827,-.0487,-.1239;.1784,-1.4938,-.0654;.4476,1.0277,-.2621;1.622,-1.8011,-.4509;-.0171,-1.8672,.9572;-.491,-2.081,-.7184;1.6656,1.8341,-.3885;2.7319,-1.2474,.4634;1.709,-2.8995,-.4716;1.7997,-1.4708,-1.4897;2.8968,1.3657,.4031;1.9301,1.9126,-1.4595;1.4314,2.868,-.0703;3.4793,.013,-.0052;2.3318,-1.079,1.4791;3.4877,-2.04,.5782;3.6731,2.1376,.274;2.6535,1.3503,1.4792;3.6047,-.0194,-1.1027;4.5003,-.034,.4078;-1.8127,.0764,.0059;-2.6864,-.6906,1.0454;-2.8487,-.3208,-1.0922;-2.6469,1.3466,.2874;-3.6103,.1535,.1544;-2.5734,-.3827,2.0943;-2.741,-1.7825,.933;-2.9145,-1.3882,-1.3465;-2.8775,.3244,-1.9811;-2.5296,1.7931,1.2847;-2.6659,2.1033,-.5091; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0243713918 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.294,-.0463,-.1167;.1815,-1.489,-.062;.4331,1.0377,-.2569;1.6221,-1.7888,-.4619;-.006,-1.8639,.9616;-.494,-2.0744,-.7101;1.6629,1.8244,-.402;2.7333,-1.2525,.4607;1.7128,-2.8866,-.5102;1.7919,-1.4336,-1.4939;2.8871,1.3606,.4029;1.9291,1.8774,-1.4742;1.4429,2.8695,-.1089;3.4837,.0103,.0073;2.3321,-1.0942,1.4776;3.4863,-2.049,.5674;3.6625,2.1344,.2818;2.6298,1.3477,1.4758;3.6334,-.0232,-1.0875;4.4954,-.0308,.4438;-1.8007,.0715,.008;-2.6871,-.69,1.0467;-2.8442,-.3231,-1.0905;-2.6382,1.3446,.2856;-3.6068,.1563,.1534;-2.578,-.3815,2.0963;-2.7483,-1.7824,.9375;-2.9164,-1.3906,-1.3444;-2.8709,.3206,-1.981;-2.5229,1.7939,1.2822;-2.6533,2.1006,-.5122; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0244176133 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2766,-.0478,-.1151;.1838,-1.4875,-.0602;.4278,1.0417,-.2544;1.6224,-1.7776,-.4713;.0114,-1.8624,.9661;-.4924,-2.0796,-.7015;1.661,1.8159,-.4127;2.7343,-1.2562,.458;1.7135,-2.8725,-.5485;1.7884,-1.3934,-1.4947;2.8796,1.3579,.4041;1.9289,1.8288,-1.4876;1.4486,2.8687,-.1511;3.4873,.0095,.0186;2.3348,-1.1098,1.4774;3.4857,-2.0561,.5534;3.6522,2.1354,.2882;2.6114,1.3456,1.4746;3.664,-.0239,-1.0719;4.4889,-.0281,.4801;-1.8214,.0715,.0127;-2.6881,-.6901,1.05;-2.8422,-.3249,-1.0908;-2.6354,1.3468,.2857;-3.6049,.1582,.1532;-2.5752,-.3791,2.0975;-2.7482,-1.7812,.9391;-2.9117,-1.3928,-1.3396;-2.8595,.3176,-1.9813;-2.5118,1.7947,1.2809;-2.64,2.0985,-.5153; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0244418899 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2986,-.0459,-.1103;.1868,-1.4867,-.0587;.424,1.0428,-.2534;1.6235,-1.7699,-.4798;.0217,-1.8609,.969;-.4944,-2.079,-.6943;1.6631,1.8091,-.4234;2.7358,-1.2596,.4551;1.7208,-2.8628,-.5831;1.7827,-1.3626,-1.495;2.8749,1.3575,.4059;1.9353,1.7956,-1.4966;1.4578,2.8724,-.1913;3.4901,.0096,.0292;2.3372,-1.1251,1.4765;3.4873,-2.0604,.5397;3.6474,2.1357,.2971;2.5949,1.3469,1.4734;3.6896,-.0223,-1.0572;4.4814,-.025,.5125;-1.7978,.0692,.0128;-2.6909,-.6882,1.0507;-2.8418,-.3251,-1.0877;-2.6348,1.3452,.2857;-3.608,.1596,.1534;-2.5808,-.3778,2.1;-2.7528,-1.7808,.9432;-2.9131,-1.3938,-1.3374;-2.8587,.3153,-1.981;-2.5147,1.7968,1.281;-2.6397,2.0987,-.5148; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0244424145 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2865,-.0459,-.1068;.1881,-1.4845,-.0578;.4189,1.0453,-.2555;1.6245,-1.7579,-.4909;.0297,-1.8631,.9691;-.4941,-2.0762,-.6919;1.6654,1.7988,-.4379;2.7389,-1.2636,.4512;1.7246,-2.8476,-.6105;1.7786,-1.3371,-1.5002;2.8689,1.3553,.4086;1.9445,1.7674,-1.5072;1.468,2.8648,-.2248;3.4961,.0094,.0448;2.3395,-1.1423,1.474;3.4898,-2.0662,.5263;3.6416,2.1349,.3065;2.5762,1.3505,1.4729;3.7139,-.0195,-1.0379;4.479,-.0232,.5442;-1.8145,.0694,.018;-2.6934,-.6876,1.0547;-2.8405,-.327,-1.0867;-2.6343,1.3465,.2861;-3.6052,.16,.1532;-2.5893,-.3747,2.1028;-2.7586,-1.7794,.9483;-2.9154,-1.3951,-1.335;-2.8603,.3137,-1.9784;-2.5223,1.7975,1.2815;-2.643,2.0984,-.5146; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0244740391 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2979,-.0437,-.1035;.1926,-1.4798,-.063;.4139,1.0468,-.2616;1.6279,-1.7446,-.5019;.0375,-1.867,.9612;-.4873,-2.0716,-.7002;1.6675,1.7848,-.4526;2.7426,-1.2673,.4485;1.7238,-2.8328,-.6312;1.7832,-1.3137,-1.5059;2.8624,1.3522,.4123;1.9517,1.7348,-1.5205;1.4728,2.8537,-.2548;3.5032,.0089,.0625;2.3404,-1.1573,1.4713;3.4909,-2.0728,.5161;3.6319,2.1353,.3133;2.5578,1.3522,1.4731;3.7385,-.0171,-1.0168;4.4783,-.0212,.5766;-1.807,.0683,.024;-2.6982,-.6849,1.0589;-2.8382,-.3286,-1.0818;-2.6361,1.3462,.287;-3.6095,.1614,.1539;-2.5942,-.3708,2.1073;-2.7611,-1.7772,.9539;-2.9111,-1.3973,-1.3291;-2.8517,.3105,-1.9758;-2.5235,1.8001,1.2817;-2.6383,2.0967,-.516; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0244946850 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2961,-.0416,-.1021;.1958,-1.4753,-.0726;.4082,1.0514,-.2666;1.6335,-1.7313,-.5131;.0406,-1.8725,.9474;-.4811,-2.0627,-.7169;1.6722,1.771,-.469;2.7446,-1.2701,.4493;1.7311,-2.8196,-.6621;1.7916,-1.2826,-1.5104;2.8561,1.3478,.4157;1.964,1.6971,-1.5342;1.4882,2.8504,-.2969;3.5092,.0075,.0809;2.3353,-1.1679,1.4699;3.4901,-2.0776,.5145;3.6241,2.1333,.3238;2.5368,1.3513,1.472;3.764,-.0173,-.9944;4.4748,-.02,.6133;-1.8127,.0681,.0302;-2.7022,-.683,1.0655;-2.839,-.332,-1.0771;-2.6383,1.347,.2884;-3.6103,.1613,.1559;-2.6008,-.3665,2.1131;-2.7654,-1.7756,.9626;-2.9112,-1.4013,-1.3216;-2.8501,.3047,-1.9725;-2.5276,1.803,1.282;-2.6391,2.095,-.5163; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0245076672 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3012,-.0399,-.1057;.1982,-1.4715,-.0839;.4077,1.0501,-.278;1.6375,-1.7186,-.5251;.0455,-1.8759,.9341;-.4774,-2.0583,-.731;1.6742,1.7597,-.4831;2.7448,-1.2727,.4496;1.7366,-2.803,-.685;1.7986,-1.2587,-1.5153;2.8492,1.3452,.4189;1.9706,1.677,-1.5427;1.4888,2.8324,-.3172;3.5167,.0066,.1028;2.3301,-1.1821,1.4698;3.4874,-2.0845,.5088;3.6149,2.134,.3361;2.5128,1.3521,1.4702;3.803,-.019,-.9669;4.4684,-.0175,.6644;-1.8124,.0683,.0349;-2.7024,-.6795,1.0727;-2.8399,-.3354,-1.0705;-2.6396,1.3478,.2894;-3.6128,.1619,.161;-2.6009,-.3598,2.1194;-2.7658,-1.7724,.9734;-2.9127,-1.4056,-1.3115;-2.8517,.2982,-1.9681;-2.5289,1.807,1.2817;-2.6406,2.0935,-.5176; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0245458543 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3002,-.0385,-.1063;.2005,-1.4696,-.0951;.4015,1.0569,-.2752;1.6421,-1.7091,-.5335;.0439,-1.8835,.9179;-.4703,-2.0512,-.7514;1.682,1.7473,-.4972;2.7442,-1.2744,.4516;1.744,-2.7914,-.7135;1.8063,-1.2318,-1.516;2.8451,1.3435,.4252;1.991,1.6107,-1.5602;1.5148,2.8457,-.3848;3.5165,.0067,.1177;2.3217,-1.1907,1.4685;3.4856,-2.0862,.51;3.6095,2.1336,.3476;2.4957,1.3539,1.4717;3.808,-.0143,-.9442;4.459,-.0184,.682;-1.813,.0685,.0355;-2.7011,-.6777,1.0774;-2.8445,-.3382,-1.0663;-2.6419,1.3477,.29;-3.6128,.1607,.1657;-2.5975,-.3547,2.1229;-2.7635,-1.771,.9817;-2.9169,-1.4091,-1.3041;-2.8595,.2933,-1.9652;-2.5296,1.8091,1.2811;-2.6463,2.0919,-.5184; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0245607952 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3025,-.0367,-.1085;.2005,-1.4674,-.1056;.4046,1.0542,-.2859;1.6445,-1.6974,-.5433;.0397,-1.8925,.9023;-.466,-2.0428,-.7717;1.6839,1.7384,-.5088;2.7402,-1.2749,.4551;1.7517,-2.7772,-.7486;1.81,-1.1963,-1.5164;2.8402,1.3423,.4245;1.9898,1.6096,-1.5579;1.5139,2.8179,-.3909;3.5216,.0048,.1359;2.3088,-1.1936,1.4683;3.4781,-2.0896,.5173;3.6041,2.1335,.3532;2.4785,1.3569,1.4671;3.8508,-.0199,-.9225;4.4506,-.0172,.737;-1.8143,.0682,.0383;-2.6989,-.6757,1.0835;-2.8464,-.3416,-1.0608;-2.6417,1.3482,.2905;-3.6136,.1606,.1717;-2.5921,-.3504,2.1279;-2.7609,-1.7691,.9903;-2.9197,-1.4131,-1.2958;-2.8637,.2875,-1.9615;-2.5267,1.8123,1.28;-2.6475,2.0899,-.5201; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0245781134 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3045,-.0362,-.1192;.2009,-1.466,-.1255;.4009,1.0567,-.2897;1.6484,-1.691,-.5518;.0359,-1.8985,.8786;-.4616,-2.0386,-.7985;1.6874,1.7294,-.5178;2.7354,-1.2738,.4582;1.755,-2.7638,-.7445;1.8239,-1.2024,-1.5202;2.8376,1.3427,.4287;2.0022,1.5668,-1.5697;1.525,2.823,-.4317;3.5252,.0047,.1553;2.2919,-1.1956,1.4672;3.4688,-2.0928,.5261;3.5998,2.1353,.3555;2.4688,1.3655,1.4682;3.8709,-.0221,-.8952;4.4423,-.0178,.7691;-1.814,.0686,.041;-2.6955,-.6733,1.0906;-2.8493,-.3449,-1.054;-2.6419,1.3485,.2921;-3.6133,.16,.1792;-2.5866,-.3455,2.1341;-2.7575,-1.767,1.0002;-2.9222,-1.4171,-1.2857;-2.8687,.2818,-1.9563;-2.5246,1.8156,1.28;-2.6497,2.088,-.5206; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0246131514 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3044,-.0361,-.1201;.2015,-1.4663,-.1412;.4025,1.0563,-.2946;1.6538,-1.6811,-.5606;.0261,-1.9137,.8546;-.453,-2.0289,-.8309;1.6928,1.7201,-.5291;2.7287,-1.2734,.4687;1.7701,-2.7587,-.7958;1.8339,-1.1511,-1.5208;2.8359,1.3432,.4308;2.0108,1.5441,-1.5726;1.5335,2.8095,-.4578;3.5216,.0032,.1705;2.2711,-1.1918,1.4705;3.4589,-2.0937,.5469;3.5993,2.1343,.3566;2.4588,1.3755,1.4675;3.868,-.0249,-.8733;4.4321,-.02,.7839;-1.8137,.0687,.0397;-2.6901,-.6705,1.0963;-2.8551,-.3486,-1.0484;-2.642,1.3487,.2922;-3.6131,.1594,.1869;-2.5761,-.339,2.1382;-2.7516,-1.7647,1.0103;-2.9284,-1.4216,-1.2762;-2.8799,.2753,-1.9525;-2.5204,1.8183,1.2784;-2.6552,2.0865,-.522; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0246256171 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3044,-.0356,-.1264;.2005,-1.4653,-.1597;.4017,1.0579,-.2946;1.6563,-1.6753,-.5674;.0162,-1.9255,.8289;-.4483,-2.0185,-.862;1.6963,1.7133,-.536;2.7185,-1.2692,.4716;1.7764,-2.7434,-.7863;1.8431,-1.1604,-1.5215;2.8342,1.3437,.4291;2.0163,1.5184,-1.5775;1.5462,2.8091,-.4844;3.5245,.0019,.1859;2.2457,-1.179,1.4657;3.4432,-2.0927,.5676;3.5993,2.1334,.3526;2.4537,1.3828,1.4634;3.9157,-.0326,-.8549;4.4196,-.019,.843;-1.8135,.068,.0397;-2.6849,-.6696,1.1015;-2.8597,-.3514,-1.0431;-2.641,1.3483,.2933;-3.6118,.1583,.195;-2.5648,-.3361,2.1419;-2.7459,-1.7639,1.0174;-2.9348,-1.4247,-1.2691;-2.8908,.2709,-1.9481;-2.5146,1.8197,1.2779;-2.659,2.0843,-.5224; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0246434525 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3066,-.0352,-.1399;.1992,-1.4645,-.1815;.4043,1.0559,-.3039;1.6597,-1.6704,-.5727;.0056,-1.9317,.8015;-.4426,-2.0131,-.894;1.6998,1.7073,-.5448;2.7105,-1.2664,.4833;1.7817,-2.7403,-.7964;1.8589,-1.1495,-1.5244;2.8344,1.3461,.4333;2.0234,1.5056,-1.5824;1.5451,2.798,-.4985;3.5244,.0016,.202;2.2237,-1.1727,1.4712;3.4289,-2.0948,.5897;3.5992,2.1361,.3558;2.4448,1.3948,1.4656;3.8979,-.036,-.832;4.4177,-.0225,.8386;-1.8134,.0673,.0422;-2.6802,-.669,1.1078;-2.8627,-.3538,-1.0364;-2.6391,1.3481,.2964;-3.611,.1581,.2037;-2.5566,-.335,2.1477;-2.7421,-1.7633,1.0247;-2.9382,-1.4275,-1.2604;-2.8954,.2672,-1.9422;-2.5086,1.8213,1.2796;-2.6581,2.0825,-.5208; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0246701444 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3044,-.0374,-.1431;.1988,-1.4671,-.2026;.4033,1.0572,-.3034;1.665,-1.6672,-.577;-.0114,-1.9508,.7696;-.4323,-2.0024,-.9356;1.7027,1.7016,-.5497;2.6977,-1.2624,.4936;1.797,-2.7374,-.8158;1.874,-1.1305,-1.5219;2.8328,1.3483,.4303;2.0302,1.482,-1.5848;1.555,2.7998,-.5252;3.5181,.0001,.2135;2.1962,-1.1554,1.4721;3.4111,-2.0916,.62;3.5999,2.135,.345;2.4469,1.406,1.4606;3.9206,-.0466,-.8188;4.4024,-.0212,.88;-1.8106,.0683,.0387;-2.6709,-.6672,1.112;-2.8685,-.3556,-1.0313;-2.6374,1.3482,.298;-3.6083,.1573,.2128;-2.5416,-.3317,2.1508;-2.7329,-1.7618,1.0314;-2.9438,-1.4298,-1.2527;-2.9083,.2641,-1.9377;-2.5016,1.8219,1.2803;-2.6637,2.0826,-.5189; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0246758480 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3063,-.036,-.1542;.1973,-1.465,-.223;.4068,1.0556,-.31;1.667,-1.6612,-.5841;-.0183,-1.9578,.7432;-.4287,-1.9934,-.9633;1.7073,1.6966,-.5599;2.6866,-1.2585,.5023;1.8022,-2.727,-.812;1.8829,-1.1331,-1.5258;2.8335,1.3501,.4321;2.0348,1.4742,-1.5908;1.5592,2.7882,-.5352;3.5206,-.0008,.2325;2.1689,-1.1473,1.4726;3.3931,-2.092,.6426;3.6025,2.1349,.3459;2.435,1.4195,1.4602;3.9269,-.0516,-.7929;4.3966,-.0238,.899;-1.8113,.0656,.0384;-2.6647,-.6676,1.1175;-2.8749,-.3583,-1.0252;-2.6342,1.3471,.3004;-3.6068,.1567,.2232;-2.5273,-.3301,2.1546;-2.7276,-1.7622,1.0383;-2.9531,-1.4325,-1.2459;-2.9204,.2604,-1.9322;-2.4914,1.8226,1.2809;-2.665,2.0798,-.518; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0247026335 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3052,-.0389,-.169;.1966,-1.4671,-.2451;.4073,1.0544,-.3164;1.6709,-1.6581,-.5875;-.0312,-1.9647,.7143;-.4205,-1.9899,-.9977;1.709,1.691,-.5645;2.6745,-1.2546,.5122;1.8135,-2.7255,-.828;1.8993,-1.1156,-1.5238;2.8305,1.3527,.4328;2.0441,1.4515,-1.5935;1.5622,2.7893,-.5607;3.5142,-.0011,.2472;2.1453,-1.1357,1.4742;3.3753,-2.0902,.6647;3.601,2.136,.3425;2.4336,1.4288,1.4576;3.94,-.0592,-.7724;4.38,-.0226,.9334;-1.8084,.0667,.0382;-2.6556,-.6663,1.1231;-2.8782,-.3595,-1.0182;-2.6316,1.3476,.3035;-3.6035,.1565,.2336;-2.5131,-.3288,2.1593;-2.719,-1.7609,1.0451;-2.9573,-1.434,-1.2368;-2.9297,.2581,-1.9256;-2.4833,1.8243,1.2825;-2.667,2.0791,-.5156; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0247079543 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.306,-.038,-.1678;.1967,-1.4673,-.2664;.4067,1.0552,-.3198;1.6756,-1.6533,-.5942;-.0449,-1.989,.6816;-.4089,-1.9763,-1.0395;1.7141,1.6862,-.5754;2.6634,-1.2514,.5213;1.8227,-2.7173,-.8294;1.9121,-1.1163,-1.5263;2.8291,1.354,.4322;2.0486,1.4452,-1.5993;1.5704,2.779,-.5716;3.5128,-.0025,.2642;2.1159,-1.1264,1.4735;3.3584,-2.0888,.6913;3.6015,2.1349,.3417;2.4198,1.4419,1.4545;3.9495,-.0662,-.7485;4.3686,-.0237,.9574;-1.8078,.0652,.0335;-2.6463,-.665,1.1274;-2.8871,-.3623,-1.0131;-2.6279,1.3471,.3043;-3.6013,.1562,.244;-2.4948,-.3246,2.1617;-2.7106,-1.7599,1.0525;-2.9669,-1.4372,-1.2289;-2.945,.2538,-1.9212;-2.4718,1.8249,1.2817;-2.6707,2.078,-.515; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0237700928 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0529,-.0586,-.1592;.1842,-1.5248,-.0762;.5868,.9847,-.2909;1.6349,-1.8655,-.4342;-.047,-1.8747,.9458;-.5035,-2.0703,-.7443;1.701,1.9211,-.3748;2.728,-1.249,.4635;1.7285,-2.9635,-.3984;1.8165,-1.5797,-1.484;2.9203,1.3949,.4051;1.9737,2.0623,-1.4354;1.4324,2.9226,.0049;3.4585,.0227,-.0231;2.3207,-1.0724,1.4748;3.5038,-2.0198,.5953;3.7288,2.1374,.2979;2.6693,1.3657,1.4792;3.5534,-.0073,-1.1236;4.4907,-.0358,.3586;-1.9962,.0941,.0258;-2.7446,-.704,1.0711;-2.9032,-.3228,-1.1084;-2.7259,1.3714,.3041;-3.6285,.1413,.1552;-2.6435,-.382,2.1132;-2.7852,-1.7911,.9428;-2.9538,-1.39,-1.3515;-2.9405,.3348,-1.9833;-2.6209,1.8013,1.3061;-2.749,2.1165,-.4989; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0237554218 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0182,-.0586,-.1633;.1804,-1.5252,-.0759;.5899,.9813,-.2905;1.6344,-1.8659,-.434;-.0494,-1.8742,.9464;-.5065,-2.0703,-.7446;1.6996,1.9244,-.3744;2.7278,-1.2491,.4634;1.7269,-2.9644,-.3974;1.8151,-1.58,-1.4835;2.9194,1.3951,.4048;1.9727,2.063,-1.4351;1.4351,2.9268,.004;3.4581,.0228,-.0232;2.3205,-1.0724,1.4746;3.5034,-2.0204,.5948;3.7284,2.1373,.2977;2.6689,1.3657,1.479;3.5531,-.0074,-1.1237;4.4902,-.0356,.3588;-2.0323,.0951,.0292;-2.7458,-.7063,1.0743;-2.9044,-.324,-1.1118;-2.7268,1.3749,.3049;-3.6187,.1406,.1544;-2.6447,-.3819,2.1147;-2.7859,-1.7922,.9433;-2.9546,-1.3908,-1.3522;-2.9413,.3355,-1.9842;-2.6217,1.802,1.3072;-2.7487,2.1171,-.4995; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0237024778 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0162,-.0725,-.1668;.1809,-1.5283,-.0756;.6009,.992,-.2916;1.6338,-1.8703,-.4333;-.0544,-1.8732,.9467;-.5115,-2.0637,-.7464;1.7029,1.9321,-.3744;2.727,-1.2496,.4632;1.73,-2.9682,-.3971;1.8119,-1.5825,-1.4829;2.919,1.3965,.4042;1.9756,2.0706,-1.4353;1.4382,2.9344,.0042;3.4568,.023,-.0236;2.3203,-1.0729,1.4746;3.5029,-2.0205,.5939;3.7304,2.1361,.2992;2.6672,1.3661,1.4781;3.5525,-.0076,-1.124;4.4886,-.035,.3592;-2.0577,.0941,.0319;-2.7512,-.71,1.0793;-2.9098,-.3259,-1.1166;-2.7322,1.3817,.3068;-3.6206,.1409,.1544;-2.6495,-.3822,2.1185;-2.7903,-1.7954,.9452;-2.9585,-1.3932,-1.3542;-2.9446,.3366,-1.9866;-2.6257,1.8049,1.3102;-2.7519,2.1202,-.5006; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0236291236 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0549,-.0757,-.1712;.1831,-1.5333,-.0755;.6119,.9935,-.2929;1.6352,-1.878,-.4326;-.0579,-1.8736,.9465;-.5141,-2.0552,-.7509;1.7078,1.9426,-.3749;2.7263,-1.2506,.4628;1.7371,-2.9756,-.3964;1.8109,-1.5898,-1.4823;2.9197,1.3989,.4039;1.9823,2.0848,-1.4348;1.4411,2.9423,.0078;3.4547,.0234,-.0244;2.3194,-1.0742,1.4743;3.5041,-2.0193,.5944;3.7357,2.1343,.3035;2.6649,1.3672,1.477;3.5512,-.0075,-1.1247;4.4862,-.0348,.359;-2.0779,.0943,.0342;-2.7597,-.7123,1.0829;-2.9176,-.3271,-1.1188;-2.7405,1.3854,.3083;-3.6284,.1413,.1551;-2.6584,-.3836,2.1217;-2.7997,-1.7975,.948;-2.9671,-1.3945,-1.3556;-2.9514,.3363,-1.988;-2.6345,1.8079,1.3121;-2.7603,2.123,-.4998; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0235326696 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.09,-.0838,-.1749;.188,-1.5373,-.0763;.6238,1,-.2954;1.6386,-1.8883,-.4318;-.0576,-1.8746,.9454;-.5125,-2.0506,-.7542;1.7146,1.9542,-.375;2.726,-1.2524,.4625;1.7421,-2.9853,-.3917;1.8146,-1.6022,-1.482;2.922,1.402,.404;1.9893,2.1001,-1.4342;1.4453,2.9507,.0131;3.452,.0239,-.0255;2.3175,-1.0757,1.4733;3.507,-2.0174,.5968;3.7426,2.1329,.3083;2.6639,1.3685,1.4763;3.5479,-.0068,-1.1259;4.4839,-.0354,.3568;-2.0942,.094,.0363;-2.7709,-.7131,1.0852;-2.9276,-.3273,-1.119;-2.7508,1.3877,.3098;-3.6388,.1422,.1559;-2.6692,-.3841,2.1236;-2.8108,-1.798,.9493;-2.9771,-1.3947,-1.355;-2.9602,.3362,-1.9879;-2.6449,1.8095,1.3135;-2.7703,2.1244,-.4987; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0234276106 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1223,-.0862,-.1789;.1945,-1.5412,-.0779;.6375,1.0024,-.2986;1.6439,-1.9001,-.4307;-.0564,-1.8743,.9436;-.5105,-2.0444,-.7585;1.7218,1.9657,-.3746;2.7268,-1.2545,.4624;1.7481,-2.9967,-.3833;1.8211,-1.6197,-1.4823;2.9253,1.4056,.4045;1.9976,2.1171,-1.4326;1.449,2.9587,.0192;3.4493,.0246,-.027;2.3158,-1.0776,1.4721;3.5114,-2.0152,.5999;3.7508,2.1314,.313;2.6643,1.3705,1.476;3.5427,-.0057,-1.1277;4.4822,-.0358,.3523;-2.1091,.0941,.0383;-2.7838,-.7136,1.0872;-2.9392,-.3274,-1.1185;-2.7629,1.3892,.3114;-3.6502,.143,.1568;-2.6823,-.3846,2.1256;-2.8238,-1.7984,.9506;-2.9888,-1.3949,-1.354;-2.971,.3362,-1.9873;-2.6573,1.8106,1.3152;-2.7819,2.1255,-.4974; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0233109087 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1511,-.0906,-.183;.2029,-1.5434,-.0807;.6502,1.007,-.3027;1.6505,-1.9128,-.4289;-.0538,-1.8733,.9404;-.5057,-2.0384,-.7632;1.7298,1.9767,-.3736;2.7289,-1.2571,.4625;1.7537,-3.0089,-.3708;1.8308,-1.6415,-1.4824;2.9298,1.409,.4054;2.0073,2.1354,-1.4301;1.4531,2.9657,.027;3.447,.0252,-.0291;2.3153,-1.0797,1.471;3.5177,-2.0127,.6038;3.7602,2.1297,.3176;2.6664,1.3725,1.4763;3.5357,-.0043,-1.1301;4.4816,-.0365,.3452;-2.1226,.0939,.0402;-2.7981,-.7136,1.0889;-2.9521,-.3272,-1.1174;-2.7759,1.3903,.3129;-3.6622,.1439,.1578;-2.6974,-.3848,2.1274;-2.8388,-1.7983,.9521;-3.0024,-1.3947,-1.3525;-2.9834,.3362,-1.9863;-2.6715,1.8117,1.3168;-2.7952,2.1265,-.4957; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0231931106 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1766,-.0913,-.1881;.2115,-1.5452,-.0842;.6646,1.0087,-.3074;1.6583,-1.9254,-.4262;-.0512,-1.8711,.9365;-.4998,-2.0328,-.769;1.7379,1.9867,-.3718;2.7325,-1.2595,.4629;1.7591,-3.021,-.355;1.8429,-1.6657,-1.482;2.9351,1.4121,.4066;2.0172,2.1534,-1.4265;1.4566,2.9714,.0359;3.4454,.0258,-.0317;2.3165,-1.0817,1.4704;3.5254,-2.0102,.6076;3.7697,2.1281,.3218;2.6701,1.3741,1.4771;3.5273,-.0026,-1.1333;4.4825,-.0369,.3355;-2.1364,.0939,.0422;-2.8133,-.7136,1.0907;-2.9658,-.327,-1.1161;-2.7899,1.3912,.3147;-3.6744,.1447,.1588;-2.7134,-.385,2.1292;-2.8546,-1.7983,.9535;-3.0166,-1.3945,-1.3508;-2.9967,.3363,-1.985;-2.6864,1.8125,1.3187;-2.8091,2.1273,-.4941; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0230707617 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.199,-.0935,-.1941;.2213,-1.5458,-.0886;.6773,1.0125,-.3127;1.6669,-1.9376,-.4223;-.0487,-1.8682,.9314;-.4914,-2.0279,-.7757;1.7467,1.9959,-.3693;2.7374,-1.2619,.4637;1.7643,-3.0325,-.3362;1.8569,-1.6918,-1.4805;2.9414,1.4146,.4082;2.0282,2.172,-1.4219;1.4612,2.976,.0463;3.4447,.0262,-.0349;2.3198,-1.0834,1.4704;3.5344,-2.0077,.6114;3.78,2.1262,.3261;2.6754,1.3747,1.4783;3.5176,-.0009,-1.1373;4.4849,-.0376,.3232;-2.1491,.0936,.0442;-2.8293,-.7133,1.0924;-2.9803,-.3266,-1.1145;-2.8043,1.3919,.3164;-3.6872,.1457,.1598;-2.7308,-.385,2.1312;-2.8719,-1.7979,.9551;-3.0321,-1.3941,-1.3491;-3.0108,.3365,-1.9836;-2.7022,1.8133,1.3205;-2.8237,2.1281,-.4922; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0229527770 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2188,-.0928,-.2016;.2305,-1.546,-.0936;.6913,1.0136,-.3183;1.6759,-1.9488,-.4174;-.047,-1.8638,.9258;-.4822,-2.0241,-.7834;1.7555,2.004,-.3661;2.7437,-1.2639,.465;1.7691,-3.0427,-.3159;1.872,-1.7176,-1.4779;2.9482,1.4164,.4099;2.0391,2.1896,-1.4164;1.4651,2.9791,.0575;3.4451,.0267,-.0388;2.3253,-1.0842,1.4711;3.5444,-2.0052,.6151;3.79,2.1245,.3301;2.6819,1.3742,1.4798;3.5075,.0009,-1.1418;4.4888,-.0381,.3089;-2.163,.0934,.0463;-2.8457,-.7133,1.0942;-2.995,-.3264,-1.1129;-2.819,1.3925,.3182;-3.7001,.1466,.1609;-2.748,-.3851,2.1331;-2.889,-1.7978,.9567;-3.0475,-1.3938,-1.3473;-3.0249,.3367,-1.9821;-2.7178,1.8138,1.3224;-2.8381,2.1287,-.4904; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0228335774 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2368,-.094,-.2101;.2404,-1.5457,-.099;.7028,1.0174,-.3242;1.6854,-1.9591,-.4116;-.0458,-1.859,.9194;-.4713,-2.0212,-.7918;1.7646,2.0111,-.3623;2.751,-1.2656,.4666;1.7742,-3.0518,-.294;1.8879,-1.7435,-1.4742;2.9559,1.4174,.4118;2.0506,2.2072,-1.4102;1.4706,2.9814,.0695;3.4465,.0267,-.0432;2.3323,-1.0843,1.4724;3.555,-2.0028,.6188;3.8005,2.1223,.3345;2.6894,1.3723,1.4815;3.4968,.0024,-1.1468;4.4939,-.0389,.2927;-2.1758,.0928,.0484;-2.8625,-.713,1.0961;-3.01,-.326,-1.1112;-2.8337,1.3929,.32;-3.7135,.1476,.1619;-2.7661,-.385,2.1351;-2.9073,-1.7975,.9586;-3.0638,-1.3934,-1.3455;-3.0394,.337,-1.9804;-2.7339,1.8143,1.3243;-2.8527,2.1292,-.4884; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0227210414 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2524,-.0923,-.2198;.2494,-1.5448,-.1048;.7163,1.0179,-.3302;1.695,-1.9682,-.405;-.0454,-1.8526,.9128;-.4601,-2.0193,-.8005;1.7738,2.0174,-.358;2.759,-1.2667,.4686;1.7787,-3.0595,-.2716;1.9042,-1.7683,-1.4695;2.9638,1.4179,.4138;2.0618,2.2237,-1.4032;1.4753,2.9826,.0823;3.4488,.0268,-.048;2.3408,-1.0832,1.4741;3.5659,-2.0004,.6227;3.8106,2.1205,.3389;2.6977,1.3694,1.4834;3.4863,.0037,-1.1522;4.5001,-.0394,.2754;-2.1898,.0923,.0507;-2.8794,-.7131,1.098;-3.025,-.3259,-1.1095;-2.8485,1.3933,.322;-3.7268,.1484,.1631;-2.7838,-.3851,2.1371;-2.9252,-1.7975,.9604;-3.0797,-1.3933,-1.3437;-3.0536,.3371,-1.9787;-2.7495,1.8146,1.3263;-2.8668,2.1296,-.4866; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0226071375 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2675,-.0932,-.2305;.2591,-1.544,-.1109;.7263,1.0224,-.3362;1.7047,-1.9767,-.398;-.0451,-1.8462,.9056;-.4476,-2.0183,-.8097;1.7832,2.0229,-.3535;2.7675,-1.2675,.4709;1.7836,-3.0662,-.2485;1.9208,-1.7929,-1.464;2.9724,1.4175,.4158;2.0735,2.2399,-1.3959;1.4821,2.9832,.0953;3.452,.0265,-.053;2.3499,-1.0812,1.4762;3.5769,-1.998,.627;3.8211,2.118,.3434;2.7067,1.3652,1.4853;3.4758,.0046,-1.1576;4.5072,-.0406,.2572;-2.2029,.0914,.053;-2.8966,-.7128,1.0999;-3.0401,-.3257,-1.1076;-2.863,1.3935,.3238;-3.7406,.1495,.1642;-2.8022,-.385,2.1392;-2.9442,-1.7972,.9625;-3.0963,-1.393,-1.3418;-3.068,.3372,-1.977;-2.7653,1.8149,1.3282;-2.8808,2.1298,-.4846; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0225009285 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2811,-.0906,-.2417;.2676,-1.5424,-.1171;.7398,1.0219,-.3423;1.7142,-1.9839,-.3907;-.0454,-1.8382,.8985;-.4357,-2.0176,-.8187;1.7925,2.028,-.3486;2.7763,-1.2678,.4734;1.7878,-3.0716,-.2259;1.9372,-1.8156,-1.4579;2.981,1.417,.4177;2.0848,2.2555,-1.3882;1.4871,2.9829,.1089;3.4556,.0263,-.0582;2.3594,-1.0783,1.4784;3.5876,-1.9957,.6315;3.8311,2.116,.3478;2.7159,1.3607,1.4872;3.4659,.0054,-1.1629;4.5144,-.0414,.239;-2.2175,.0906,.0554;-2.9136,-.7131,1.1019;-3.055,-.3258,-1.1059;-2.8775,1.3937,.3258;-3.7542,.1503,.1653;-2.8199,-.3853,2.1413;-2.9623,-1.7974,.9644;-3.1121,-1.393,-1.3399;-3.0816,.3372,-1.9753;-2.7803,1.815,1.3303;-2.8941,2.1299,-.4827; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0223909244 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.294,-.0915,-.2537;.2774,-1.5412,-.1237;.7483,1.0276,-.348;1.7241,-1.991,-.383;-.0454,-1.8309,.8907;-.4222,-2.0176,-.8284;1.8023,2.0324,-.3437;2.7852,-1.268,.4761;1.7927,-3.0766,-.2023;1.9541,-1.8393,-1.4513;2.9904,1.4157,.4195;2.0966,2.2706,-1.3803;1.4954,2.9825,.122;3.4599,.0255,-.0635;2.3689,-1.0746,1.4807;3.5983,-1.9933,.6369;3.842,2.1131,.3522;2.7261,1.3554,1.489;3.4558,.0056,-1.1683;4.5224,-.043,.2199;-2.2296,.0892,.0578;-2.9313,-.7129,1.104;-3.0701,-.3257,-1.1039;-2.8915,1.3934,.3276;-3.7682,.1513,.1664;-2.8391,-.3852,2.1435;-2.9823,-1.7972,.9668;-3.1292,-1.3928,-1.338;-3.0958,.3371,-1.9734;-2.7959,1.815,1.3322;-2.9076,2.1299,-.4808; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0222906276 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3052,-.0877,-.2655;.2853,-1.5389,-.1303;.7626,1.0254,-.3545;1.7333,-1.9966,-.3754;-.0461,-1.8223,.8829;-.4096,-2.0177,-.8378;1.8117,2.0366,-.3385;2.794,-1.2675,.479;1.7961,-3.0799,-.18;1.9704,-1.8602,-1.4441;2.9996,1.4149,.4213;2.108,2.2858,-1.372;1.5001,2.981,.1367;3.4643,.0252,-.0688;2.3784,-1.07,1.483;3.6085,-1.9908,.6423;3.8522,2.1111,.3561;2.7363,1.3501,1.4907;3.4464,.0061,-1.1734;4.5301,-.0441,.2013;-2.2445,.088,.0605;-2.9484,-.7134,1.1061;-3.0847,-.326,-1.1022;-2.9056,1.3935,.3297;-3.7815,.1521,.1675;-2.857,-.3857,2.1456;-3.001,-1.7976,.9687;-3.145,-1.3931,-1.3359;-3.1089,.3368,-1.9716;-2.8105,1.8148,1.3344;-2.92,2.1297,-.4789; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0221839126 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3176,-.0893,-.2783;.295,-1.5378,-.1373;.7694,1.0332,-.3593;1.7429,-2.0028,-.3675;-.0469,-1.8149,.8743;-.3955,-2.0184,-.8482;1.8216,2.0402,-.3335;2.8027,-1.2671,.4821;1.8008,-3.0836,-.1561;1.9872,-1.8831,-1.4368;3.0095,1.413,.4228;2.1193,2.2994,-1.3638;1.5097,2.98,.149;3.4691,.0241,-.0742;2.3876,-1.0647,1.4854;3.6184,-1.9882,.6488;3.8635,2.1079,.3596;2.7476,1.3445,1.4923;3.4367,.0057,-1.1784;4.5383,-.0463,.182;-2.2562,.0861,.0629;-2.9664,-.7133,1.1082;-3.0996,-.3261,-1.1001;-2.9188,1.3929,.3314;-3.7953,.1533,.1685;-2.8767,-.3857,2.148;-3.0217,-1.7974,.9714;-3.1625,-1.3932,-1.3339;-3.1227,.3365,-1.9697;-2.8255,1.8145,1.3362;-2.9324,2.1293,-.4769; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0220889243 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3275,-.0841,-.2893;.3023,-1.5348,-.1443;.785,1.0287,-.3663;1.7516,-2.0072,-.36;-.0481,-1.8066,.8655;-.3827,-2.018,-.8586;1.831,2.044,-.3283;2.8109,-1.266,.4851;1.8036,-3.0852,-.1346;2.0031,-1.9024,-1.429;3.019,1.4122,.4242;2.1308,2.315,-1.3554;1.5143,2.9778,.1646;3.4736,.0238,-.0794;2.3959,-1.0588,1.4875;3.6274,-1.9855,.6553;3.874,2.1058,.3626;2.7586,1.3395,1.4938;3.4279,.0058,-1.183;4.5457,-.0478,.1639;-2.271,.0844,.0659;-2.9835,-.7142,1.1103;-3.1136,-.3268,-1.0984;-2.9322,1.3927,.3336;-3.8084,.1539,.1695;-2.895,-.3865,2.1501;-3.041,-1.7981,.9733;-3.1783,-1.3937,-1.3319;-3.1349,.336,-1.9679;-2.8394,1.814,1.3386;-2.9437,2.1289,-.475; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0219860188 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3399,-.0866,-.3026;.3118,-1.534,-.1518;.7904,1.0385,-.3696;1.7607,-2.0127,-.3522;-.0499,-1.7994,.8562;-.3683,-2.0188,-.87;1.8409,2.0471,-.3233;2.8189,-1.2651,.4886;1.8076,-3.0878,-.1112;2.0196,-1.9242,-1.421;3.0295,1.4102,.4251;2.1412,2.3274,-1.3471;1.5241,2.976,.1763;3.4787,.0223,-.0847;2.4038,-1.052,1.4897;3.6362,-1.9826,.6633;3.8857,2.1025,.3645;2.7714,1.3345,1.495;3.4186,.0049,-1.1877;4.5539,-.0506,.1445;-2.2825,.082,.0684;-3.0016,-.7142,1.1126;-3.1281,-.3272,-1.0962;-2.9445,1.3919,.3352;-3.8217,.1553,.1704;-2.9148,-.3867,2.1526;-3.0623,-1.7981,.976;-3.1956,-1.394,-1.3296;-3.1478,.3353,-1.9661;-2.8535,1.8134,1.3403;-2.9547,2.1282,-.4732; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0218949334 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3489,-.0802,-.3124;.3188,-1.5306,-.1594;.8063,1.0329,-.3769;1.7691,-2.0164,-.345;-.0517,-1.7924,.8456;-.3552,-2.0174,-.8818;1.8504,2.0506,-.3182;2.8263,-1.2634,.4919;1.8102,-3.0884,-.0902;2.0351,-1.943,-1.4132;3.0395,1.4095,.426;2.1525,2.3417,-1.3391;1.5302,2.9744,.1906;3.4833,.0219,-.0895;2.4101,-1.0449,1.4913;3.6438,-1.9795,.6714;3.8969,2.1002,.3656;2.7838,1.3305,1.4962;3.4108,.0044,-1.1914;4.5605,-.0529,.1278;-2.2966,.0797,.0717;-3.0191,-.7154,1.1146;-3.1417,-.328,-1.0944;-2.9572,1.3912,.3376;-3.835,.1559,.1713;-2.9338,-.3876,2.1548;-3.0827,-1.799,.9782;-3.2117,-1.3946,-1.3278;-3.1591,.3347,-1.9643;-2.8666,1.8125,1.3427;-2.9644,2.1274,-.4711; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0217951929 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3621,-.0831,-.3257;.3278,-1.5298,-.1673;.8122,1.0427,-.3788;1.7778,-2.0208,-.3377;-.0541,-1.7857,.8356;-.3411,-2.0175,-.8938;1.8604,2.0535,-.3138;2.8333,-1.2622,.4959;1.8137,-3.0896,-.0709;2.0506,-1.9601,-1.4044;3.0506,1.4078,.4259;2.162,2.3539,-1.3316;1.5388,2.9719,.2028;3.4887,.0201,-.0942;2.4156,-1.037,1.4932;3.651,-1.9767,.6813;3.9089,2.0974,.3651;2.7976,1.3271,1.4966;3.4039,.0027,-1.1953;4.5682,-.0561,.1113;-2.3096,.0767,.0745;-3.0377,-.7156,1.1172;-3.156,-.3288,-1.0923;-2.9686,1.3903,.3392;-3.8479,.1575,.172;-2.9531,-.3881,2.1574;-3.104,-1.7991,.9807;-3.2283,-1.3954,-1.3253;-3.1704,.3335,-1.9624;-2.8792,1.8115,1.3445;-2.9735,2.1264,-.4694; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0217043059 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3714,-.0767,-.3348;.3352,-1.5263,-.1757;.8276,1.0384,-.3857;1.7858,-2.0241,-.3317;-.0548,-1.7789,.8242;-.3285,-2.0155,-.9059;1.8706,2.0566,-.3094;2.8395,-1.2601,.4992;1.816,-3.0905,-.05;2.0665,-1.9795,-1.3986;3.0614,1.4075,.4264;2.173,2.3637,-1.3248;1.5477,2.9713,.2117;3.4939,.0195,-.0978;2.4191,-1.0294,1.494;3.6568,-1.9734,.6908;3.9211,2.0952,.3642;2.8113,1.3252,1.4976;3.3995,.0015,-1.1977;4.5746,-.0594,.0985;-2.3229,.0736,.0784;-3.0563,-.717,1.1193;-3.1696,-.3297,-1.0903;-2.9808,1.389,.3418;-3.8625,.1583,.1728;-2.9731,-.3895,2.1597;-3.1257,-1.8003,.9832;-3.2448,-1.396,-1.3234;-3.1809,.3326,-1.9605;-2.8918,1.8103,1.3471;-2.9817,2.125,-.467; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0216054313 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3847,-.0789,-.3478;.3439,-1.5254,-.1835;.8352,1.0461,-.3876;1.7944,-2.0266,-.3259;-.0567,-1.7733,.8141;-.315,-2.0148,-.9179;1.8813,2.0592,-.3065;2.8457,-1.2589,.504;1.8213,-3.089,-.0423;2.0792,-1.9854,-1.3882;3.0733,1.4063,.4254;2.1834,2.3765,-1.3197;1.5559,2.9691,.2246;3.5003,.0174,-.1009;2.4222,-1.0214,1.496;3.6623,-1.971,.7025;3.9337,2.0928,.362;2.8257,1.3238,1.4972;3.3967,-.0012,-1.2001;4.5825,-.063,.0871;-2.3375,.0698,.0816;-3.0761,-.7175,1.1223;-3.1842,-.3311,-1.0881;-2.9921,1.388,.3436;-3.8753,.1599,.1736;-2.9936,-.39,2.1626;-3.1484,-1.8007,.9861;-3.2618,-1.3972,-1.3208;-3.1916,.331,-1.9584;-2.904,1.809,1.349;-2.9898,2.1237,-.4654; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0215179169 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3922,-.0725,-.3566;.3516,-1.5209,-.1936;.8488,1.0448,-.3926;1.802,-2.0296,-.3214;-.056,-1.7662,.8009;-.3025,-2.0125,-.9308;1.8923,2.0612,-.3033;2.8507,-1.2559,.5068;1.8199,-3.0929,-.0101;2.1001,-2.0154,-1.3892;3.0848,1.4062,.4255;2.1944,2.379,-1.3143;1.5679,2.969,.2259;3.5067,.0166,-.1026;2.4231,-1.0132,1.4957;3.6662,-1.9672,.7127;3.9465,2.0909,.3594;2.8404,1.3238,1.498;3.3982,-.0028,-1.2004;4.5889,-.0673,.0805;-2.3493,.0657,.0861;-3.0959,-.7192,1.1245;-3.1975,-.3322,-1.0856;-3.0033,1.3857,.3464;-3.8901,.1609,.1743;-3.015,-.3918,2.1652;-3.1722,-1.8021,.9887;-3.2789,-1.3981,-1.3186;-3.2008,.3297,-1.9562;-2.9157,1.807,1.3519;-2.9959,2.1215,-.4626; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0214255121 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= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4047,-.0726,-.3663;.3584,-1.5211,-.2003;.8592,1.0477,-.3969;1.8098,-2.0299,-.3167;-.0619,-1.765,.7904;-.2892,-2.0097,-.9461;1.9034,2.0638,-.3019;2.8558,-1.2548,.5128;1.83,-3.0853,-.0253;2.1047,-1.9994,-1.3717;3.0967,1.4058,.4244;2.2075,2.3924,-1.3115;1.5767,2.9682,.2379;3.5132,.0146,-.1049;2.4242,-1.0037,1.498;3.6699,-1.9652,.7276;3.9599,2.0884,.3557;2.856,1.3244,1.4978;3.3948,-.0058,-1.2033;4.5983,-.0714,.0691;-2.3638,.0612,.09;-3.1161,-.7203,1.1274;-3.211,-.3338,-1.0835;-3.0136,1.3846,.3486;-3.9024,.1626,.1746;-3.0383,-.3931,2.1682;-3.198,-1.8029,.9916;-3.297,-1.3994,-1.3159;-3.2107,.328,-1.9541;-2.9285,1.8052,1.3545;-3.0028,2.1201,-.4604; 1 open 1 0 1 -505.326808578501 -505.382897692284 -0.056089113784 -505.443202623393 -0.060304931109 -505.453081280774 -0.009878657381 -505.454384669810 -0.001303389036 -505.455386675476 -0.001002005667 -505.455861197242 -0.000474521766 -505.456223344195 -0.000362146952 -505.456324713962 -0.000101369768 -505.456357428912 -0.000032714949 -505.456373971551 -0.000016542640 -505.456379129382 -0.000005157831 -505.456380136798 -0.000001007415 -505.456427214048 -0.000047077250 -505.456427678888 -0.000000464840 -505.456427692872 -0.000000013984 -505.456427695681 -0.000000002809 -505.456427697216 -0.000000001535 -505.456427697737 -0.000000000522 -505.456427697921 -0.000000000184 -505.456427697987 -0.000000000066 -505.456427698003 -0.000000000016 -505.456427698005 -0.000000000001 -505.456427698 23 0.4354 4.993653831767e+02 -2.716840801018e+03 9.371774515955e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.4354 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780642651. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.45D-01 2.08D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.11D-02 8.84D-02. 90 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 3.20D-03 1.48D-02. 90 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 5.76D-05 1.47D-03. 90 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 8.31D-07 1.20D-04. 90 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 9.58D-09 8.60D-06. 90 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 8.36D-11 6.45D-07. 44 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 6.60D-13 6.41D-08. 5 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.85D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 9.04D-16 Solved reduced A of dimension 679 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 214.228 24.216 156.135 -8.146 -3.930 131.978 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 C C C C H H C C H H C H H C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.18770 -0.05596 -0.14224 0.00990 0.00175 0.00186 0.02278 -0.00010 0.00060 -0.00006 -0.03542 -0.00219 -0.01161 0.00007 -0.00007 -0.00040 -0.00099 0.00038 -0.00004 0.00005 -0.09448 0.00460 0.00626 0.00886 0.22672 -0.00034 -0.00020 -0.00030 -0.00043 -0.00045 -0.00042 105.50623 -31.45257 -79.95116 5.56650 3.90186 4.15207 12.80306 -0.05343 1.33000 -0.14258 -19.91044 -4.88474 -25.95836 0.04163 -0.15290 -0.89769 -2.21997 0.84501 -0.08456 0.10549 -53.10490 2.58806 3.51911 4.98266 127.43973 -0.76893 -0.43985 -0.68103 -0.95241 -1.01287 -0.92771 37.64725 -11.22306 -28.52856 1.98627 1.39228 1.48156 4.56845 -0.01906 0.47458 -0.05088 -7.10454 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0.000954 0.000295 0.098283 -0.024253 -0.030472 -0.024248 -0.253975 -0.004424 0.005632 0.003611 -0.003199 0.000996 0.005092 -0.012317 0.024514 0.217198 -0.000900 -0.002748 -0.000093 0.008033 0.001380 0.000384 0.001317 0.004066 0.000997 0.005278 0.002373 -0.000208 0.000539 0.002574 -0.003767 0.001395 0.001041 0.099784 -0.024436 -0.021462 -0.032005 -0.248149 0.004984 -0.003997 -0.001164 0.006466 0.001478 0.000045 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 -0.082587 0.005082 0.460528 -0.003310 -0.001881 -0.003036 -0.001672 0.002401 0.000109 0.001096 0.008213 -0.004255 -0.006547 0.002254 0.001320 0.001008 -0.002664 -0.000181 0.001969 0.001051 -0.006596 -0.011120 -0.005492 0.007507 -0.026360 -0.001207 -0.006939 -0.005603 0.000471 0.004959 0.006163 -0.009896 -0.000741 0.012688 -0.002171 0.001489 -0.002812 0.001495 -0.000849 0.000013 -0.000154 -0.024167 0.004764 -0.001369 -0.000900 -0.000881 -0.000223 -0.001129 -0.003984 0.001367 -0.000466 0.022685 0.006704 -0.018320 -0.004783 -0.062307 0.007443 0.001328 -0.003441 -0.006278 0.006620 -0.003191 0.017560 0.007781 -0.026465 0.000967 0.001550 -0.001049 -0.000895 0.001118 -0.000037 -0.001882 0.004836 0.004109 -0.002177 0.000598 0.002044 0.000407 0.000402 0.000131 -0.000821 0.000083 0.000280 -0.003460 0.003550 0.001266 0.002160 0.000007 -0.001477 0.005228 -0.003868 0.005137 -0.005295 0.2276 0.9697 -0.089 0.0864 0.0709 0.9937 0.9699 -0.2339 -0.0677 -0.1783 -0.0119 0.1903 -23.931 -1.6 25.531 -8.539 -0.571 9.11 -7.982 -0.534 8.516 1 C 13 -0.0692 0.9921 -0.1045 0.9712 0.0909 0.2202 -0.228 0.0863 0.9698 -0.0498 0.0245 0.0254 -6.688 3.282 3.406 -2.386 1.171 1.215 -2.231 1.095 1.136 2 C 13 0.7662 -0.6418 -0.0336 0.0803 0.0438 0.9958 0.6376 0.7657 -0.0851 -0.5773 0.2171 0.3603 -77.475 29.127 48.347 -27.645 10.393 17.252 -25.843 9.716 16.127 3 C 13 0.2128 0.9741 -0.0771 0.2505 0.0218 0.9679 0.9444 -0.2252 -0.2394 -0.0071 -0.0014 0.0086 -0.957 -0.193 1.151 -0.342 -0.069 0.411 -0.319 -0.064 0.384 4 C 13 -0.2829 -0.506 0.8149 0.1926 0.8023 0.565 0.9396 -0.3168 0.1295 -0.0042 -0.0 0.0043 -2.255 -0.021 2.276 -0.805 -0.007 0.812 -0.752 -0.007 0.759 5 H 1 0.5835 0.6343 0.5071 0.0847 -0.6686 0.7388 0.8077 -0.3882 -0.4439 -0.0046 5.0E-4 0.0041 -2.476 0.285 2.191 -0.884 0.102 0.782 -0.826 0.095 0.731 6 H 1 0.9936 0.0908 -0.0669 -0.0692 0.959 0.275 0.0891 -0.2686 0.9591 -0.013 0.0045 0.0084 -1.739 0.609 1.13 -0.621 0.217 0.403 -0.58 0.203 0.377 7 C 13 -0.4789 0.8397 -0.2559 0.2155 0.395 0.893 0.851 0.3725 -0.3701 -0.0039 0.0017 0.0022 -0.52 0.224 0.296 -0.186 0.08 0.106 -0.174 0.075 0.099 8 C 13 -0.0665 0.9974 0.0268 -0.0405 -0.0296 0.9987 0.997 0.0654 0.0423 -0.001 4.0E-4 6.0E-4 -0.544 0.205 0.338 -0.194 0.073 0.121 -0.181 0.068 0.113 9 H 1 -0.1563 0.936 0.3154 0.6124 -0.1587 0.7744 0.7749 0.3142 -0.5484 -0.0042 0.0016 0.0026 -2.237 0.843 1.394 -0.798 0.301 0.497 -0.746 0.281 0.465 10 H 1 0.8431 -0.1715 0.5096 -0.4003 0.4327 0.8078 0.3591 0.8851 -0.2962 -0.0375 0.0186 0.0189 -5.038 2.5 2.538 -1.798 0.892 0.906 -1.681 0.834 0.847 11 C 13 0.7021 0.4797 -0.5262 0.7111 -0.5106 0.4833 0.0368 0.7136 0.6996 -0.0091 0.0037 0.0054 -4.858 1.956 2.902 -1.733 0.698 1.035 -1.62 0.652 0.968 12 H 1 0.4675 0.87 0.1565 0.8083 -0.4924 0.3227 -0.3578 0.0243 0.9335 -0.0109 0.0052 0.0057 -5.824 2.758 3.066 -2.078 0.984 1.094 -1.943 0.92 1.023 13 H 1 0.9054 -0.3956 0.1541 0.4236 0.8661 -0.2654 -0.0284 0.3056 0.9517 -0.0045 0.0019 0.0026 -0.597 0.249 0.348 -0.213 0.089 0.124 -0.199 0.083 0.116 14 C 13 -0.3189 0.7485 -0.5814 -0.2097 0.5425 0.8135 0.9243 0.3813 -0.0161 -0.0033 0.0014 0.0019 -1.773 0.737 1.036 -0.633 0.263 0.37 -0.591 0.246 0.345 15 H 1 -0.5163 0.8271 -0.222 -0.2239 0.1199 0.9672 0.8266 0.5491 0.1233 -0.0015 6.0E-4 9.0E-4 -0.797 0.342 0.455 -0.284 0.122 0.162 -0.266 0.114 0.152 16 H 1 0.8961 0.4286 0.115 -0.2933 0.7666 -0.5713 -0.333 0.4782 0.8127 -0.0047 0.0015 0.0033 -2.522 0.776 1.746 -0.9 0.277 0.623 -0.841 0.259 0.583 17 H 1 0.5491 -0.001 0.8357 0.8296 0.1217 -0.545 -0.1011 0.9926 0.0676 -0.0064 0.0023 0.0041 -3.407 1.21 2.197 -1.216 0.432 0.784 -1.136 0.404 0.733 18 H 1 0.8624 -0.4118 -0.2944 0.4948 0.5627 0.6623 0.1071 0.7168 -0.689 -0.0038 0.0017 0.002 -2.004 0.917 1.087 -0.715 0.327 0.388 -0.668 0.306 0.362 19 H 1 0.8908 -0.4281 0.1523 0.3592 0.8688 0.3409 -0.2782 -0.2489 0.9277 -0.0019 8.0E-4 0.0012 -1.025 0.407 0.618 -0.366 0.145 0.221 -0.342 0.136 0.206 20 H 1 0.9969 0.0221 -0.0755 -0.0167 0.9973 0.0722 0.0769 -0.0707 0.9945 -0.1999 0.0984 0.1015 -26.829 13.206 13.623 -9.573 4.712 4.861 -8.949 4.405 4.544 21 C 13 0.0543 0.7628 0.6444 -0.1684 -0.6291 0.7589 0.9842 -0.1497 0.0943 -0.028 -0.0231 0.051 -3.753 -3.094 6.847 -1.339 -1.104 2.443 -1.252 -1.032 2.284 22 C 13 -0.0156 0.9359 -0.352 0.2407 0.3452 0.9071 0.9705 -0.0705 -0.2307 -0.0317 -0.025 0.0567 -4.256 -3.351 7.607 -1.519 -1.196 2.714 -1.42 -1.118 2.537 23 C 13 0.0702 -0.2103 0.9751 -0.0777 0.9734 0.2156 0.9945 0.0909 -0.052 -0.0326 -0.0246 0.0572 -4.378 -3.297 7.674 -1.562 -1.176 2.738 -1.46 -1.1 2.56 24 C 13 0.0353 0.9994 0.006 0.0819 -0.0089 0.9966 0.996 -0.0347 -0.0822 -0.2549 -0.2533 0.5082 -34.204 -33.989 68.193 -12.205 -12.128 24.333 -11.409 -11.337 22.747 25 C 13 0.732 0.4792 -0.4842 -0.3696 0.8764 0.3086 0.5723 -0.0469 0.8187 -0.0063 -0.0039 0.0102 -3.347 -2.088 5.435 -1.194 -0.745 1.939 -1.117 -0.696 1.813 26 H 1 0.8489 0.4824 -0.2162 0.1167 0.2279 0.9667 -0.5156 0.8458 -0.1372 -0.0059 -0.0042 0.0101 -3.157 -2.233 5.389 -1.126 -0.797 1.923 -1.053 -0.745 1.798 27 H 1 0.8859 0.4318 0.1693 0.0791 -0.5003 0.8622 -0.457 0.7505 0.4774 -0.0058 -0.0045 0.0103 -3.113 -2.408 5.521 -1.111 -0.859 1.97 -1.038 -0.803 1.842 28 H 1 0.7779 0.4034 0.4818 -0.4787 0.8771 0.0384 -0.4071 -0.2605 0.8754 -0.0069 -0.0036 0.0105 -3.687 -1.934 5.622 -1.316 -0.69 2.006 -1.23 -0.645 1.875 29 H 1 0.8397 -0.1784 -0.513 -0.1766 0.8035 -0.5685 0.5136 0.5679 0.6432 -0.0076 -0.0037 0.0113 -4.04 -1.989 6.029 -1.442 -0.71 2.151 -1.348 -0.663 2.011 30 H 1 8.05992864e-01 -9.22174459e-02 -7.38268725e-03 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 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 6 1 1 1 1 1 1 -0.000000374 -0.000000410 -0.000000035 -0.000000779 0.000000507 0.000000074 0.000000278 0.000000001 0.000000181 -0.000000015 -0.000000500 -0.000000300 -0.000000411 0.000000008 -0.000000199 -0.000000323 0.000000207 -0.000000230 0.000000664 0.000000233 0.000000641 -0.000000190 -0.000000536 -0.000000159 -0.000000576 -0.000000040 -0.000000154 -0.000000227 -0.000000179 -0.000000055 0.000000067 -0.000000751 -0.000000377 0.000000585 -0.000000275 0.000000150 0.000000652 -0.000000595 0.000000171 -0.000000390 -0.000000653 -0.000000010 -0.000000317 -0.000000475 0.000000065 -0.000000344 -0.000000814 -0.000000019 0.000000570 -0.000000688 0.000000322 0.000000139 -0.000000614 0.000000587 0.000000063 -0.000000615 0.000000262 0.000000240 -0.000000919 0.000000278 0.000000158 0.000000614 -0.000000044 -0.000000186 0.000000005 -0.000000881 0.000000151 0.000001289 0.000000236 0.000000103 0.000000049 -0.000000006 0.000000201 0.000001055 -0.000000394 -0.000000089 0.000000666 0.000000441 -0.000000373 0.000000795 -0.000000239 -0.000000296 0.000000483 -0.000000326 0.000000115 0.000000784 0.000000032 0.000000391 0.000000556 -0.000000085 0.000000512 0.000000813 0.000000073 0.000001289 0.000000448 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -505.342178028819 -505.394398547223 -0.052220518404 -505.447618402485 -0.053219855262 -505.456527817484 -0.008909414999 -505.457276384342 -0.000748566858 -505.457760255108 -0.000483870766 -505.457921044411 -0.000160789303 -505.458018256041 -0.000097211630 -505.458035266043 -0.000017010003 -505.458036700933 -0.000001434890 -505.458079410887 -0.000042709954 -505.458079918171 -0.000000507284 -505.458079951927 -0.000000033756 -505.458079968916 -0.000000016989 -505.458079983723 -0.000000014807 -505.458079989830 -0.000000006107 -505.458079992051 -0.000000002220 -505.458079992381 -0.000000000330 -505.458079992445 -0.000000000064 -505.458079992447 -0.000000000003 -505.458079992 20 0.7007 4.992680968130e+02 -2.716350389054e+03 9.369896310993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.7007 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.354583792171 -505.404012267541 -0.049428475369 -505.452364281432 -0.048352013891 -505.460719709959 -0.008355428526 -505.461227742405 -0.000508032446 -505.461491564083 -0.000263821678 -505.461557967095 -0.000066403012 -505.461594688131 -0.000036721036 -505.461603441973 -0.000008753842 -505.461651048748 -0.000047606775 -505.461651716353 -0.000000667605 -505.461651826380 -0.000000110027 -505.461651889332 -0.000000062951 -505.461651953982 -0.000000064650 -505.461651964781 -0.000000010799 -505.461651967019 -0.000000002237 -505.461651967345 -0.000000000327 -505.461651967466 -0.000000000120 -505.461651967491 -0.000000000026 -505.461651967499 -0.000000000007 -505.461651967 20 0.8385 4.991855698500e+02 -2.716368664677e+03 9.370482096812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.8385 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.363908531510 -505.411393616559 -0.047485085048 -505.456768981538 -0.045375364979 -505.464720479671 -0.007951498134 -505.465126013639 -0.000405533968 -505.465317908330 -0.000191894691 -505.465364309595 -0.000046401265 -505.465391742194 -0.000027432599 -505.465402258529 -0.000010516336 -505.465404207025 -0.000001948496 -505.465452313315 -0.000048106289 -505.465452824486 -0.000000511171 -505.465452851256 -0.000000026770 -505.465452861179 -0.000000009923 -505.465452866855 -0.000000005676 -505.465452868179 -0.000000001324 -505.465452868795 -0.000000000616 -505.465452868932 -0.000000000138 -505.465452868995 -0.000000000062 -505.465452869007 -0.000000000012 -505.465452869002 0.000000000005 -505.465452869 21 0.9098 4.991373967643e+02 -2.717211658372e+03 9.374981790652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9098 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.369980294375 -505.416225188030 -0.046244893655 -505.460262837410 -0.044037649380 -505.467773788600 -0.007510951190 -505.468122014731 -0.000348226131 -505.468300065631 -0.000178050900 -505.468345686627 -0.000045620997 -505.468372541033 -0.000026854406 -505.468384354832 -0.000011813799 -505.468386603121 -0.000002248289 -505.468432172077 -0.000045568956 -505.468432679011 -0.000000506934 -505.468432696664 -0.000000017653 -505.468432705474 -0.000000008810 -505.468432707912 -0.000000002437 -505.468432708588 -0.000000000676 -505.468432708947 -0.000000000360 -505.468432709047 -0.000000000099 -505.468432709083 -0.000000000037 -505.468432709086 -0.000000000003 -505.468432709 20 0.9465 4.991358659354e+02 -2.719145737678e+03 9.384640338508e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9465 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.374062907795 -505.419453901396 -0.045390993601 -505.462946620529 -0.043492719133 -505.469892697871 -0.006946077342 -505.470189815751 -0.000297117880 -505.470357057849 -0.000167242099 -505.470402542821 -0.000045484972 -505.470428477219 -0.000025934398 -505.470439859795 -0.000011382575 -505.470442069054 -0.000002209259 -505.470486866675 -0.000044797622 -505.470487358982 -0.000000492306 -505.470487375337 -0.000000016355 -505.470487383779 -0.000000008442 -505.470487385942 -0.000000002163 -505.470487386561 -0.000000000619 -505.470487386900 -0.000000000339 -505.470487387013 -0.000000000113 -505.470487387050 -0.000000000037 -505.470487387071 -0.000000000021 -505.470487387 20 0.9607 4.991895372025e+02 -2.722305448507e+03 9.400072399917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9607 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.377366564904 -505.422028955234 -0.044662390330 -505.464880705308 -0.042851750074 -505.471398626344 -0.006517921036 -505.471657901411 -0.000259275067 -505.471803651526 -0.000145750115 -505.471847348804 -0.000043697278 -505.471872410678 -0.000025061874 -505.471883105680 -0.000010695002 -505.471885081871 -0.000001976190 -505.471932576656 -0.000047494785 -505.471933035950 -0.000000459294 -505.471933050125 -0.000000014175 -505.471933058188 -0.000000008063 -505.471933060040 -0.000000001852 -505.471933060601 -0.000000000561 -505.471933060923 -0.000000000322 -505.471933061010 -0.000000000087 -505.471933061048 -0.000000000038 -505.471933061056 -0.000000000008 -505.471933061 20 0.9675 4.992468789623e+02 -2.725520244263e+03 9.415758874480e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9675 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.380024831518 -505.424049234531 -0.044024403013 -505.466125211439 -0.042075976908 -505.472438547410 -0.006313335972 -505.472678865216 -0.000240317806 -505.472802786322 -0.000123921106 -505.472845002321 -0.000042216000 -505.472870058785 -0.000025056464 -505.472880482463 -0.000010423677 -505.472882291608 -0.000001809145 -505.472929314382 -0.000047022774 -505.472929767496 -0.000000453113 -505.472929780932 -0.000000013437 -505.472929789220 -0.000000008288 -505.472929790866 -0.000000001646 -505.472929791389 -0.000000000523 -505.472929791676 -0.000000000287 -505.472929791764 -0.000000000089 -505.472929791792 -0.000000000028 -505.472929791811 -0.000000000019 -505.472929792 20 0.9747 4.992913790821e+02 -2.728313194050e+03 9.429422930761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.381466423791 -505.425206964882 -0.043740541091 -505.466943804967 -0.041736840085 -505.473110903529 -0.006167098562 -505.473343972243 -0.000233068714 -505.473451670727 -0.000107698484 -505.473491885742 -0.000040215014 -505.473516718724 -0.000024832982 -505.473526873459 -0.000010154735 -505.473528509477 -0.000001636018 -505.473569372455 -0.000040862978 -505.473569841425 -0.000000468970 -505.473569854862 -0.000000013437 -505.473569862579 -0.000000007718 -505.473569864002 -0.000000001423 -505.473569864421 -0.000000000419 -505.473569864658 -0.000000000237 -505.473569864737 -0.000000000079 -505.473569864765 -0.000000000028 -505.473569864763 0.000000000002 -505.473569865 20 0.9773 4.993286314533e+02 -2.730486765704e+03 9.440037481859e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9773 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383024572565 -505.426254388066 -0.043229815501 -505.467442191356 -0.041187803290 -505.473471070220 -0.006028878864 -505.473706427066 -0.000235356846 -505.473804478027 -0.000098050961 -505.473845209338 -0.000040731311 -505.473870124554 -0.000024915216 -505.473880069804 -0.000009945250 -505.473881812527 -0.000001742723 -505.473906272700 -0.000024460173 -505.473906754174 -0.000000481474 -505.473906768722 -0.000000014548 -505.473906777380 -0.000000008658 -505.473906778948 -0.000000001568 -505.473906779450 -0.000000000501 -505.473906779718 -0.000000000269 -505.473906779809 -0.000000000090 -505.473906779845 -0.000000000036 -505.473906779851 -0.000000000006 -505.473906780 20 0.9864 4.993329713319e+02 -2.731696415155e+03 9.446053961001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9864 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.380816735414 -505.424896575037 -0.044079839623 -505.467166063493 -0.042269488456 -505.473414126227 -0.006248062734 -505.473661986700 -0.000247860473 -505.473766667673 -0.000104680973 -505.473805576945 -0.000038909272 -505.473829493416 -0.000023916471 -505.473839288739 -0.000009795323 -505.473840927943 -0.000001639204 -505.473846629933 -0.000005701990 -505.473847125883 -0.000000495950 -505.473847140485 -0.000000014602 -505.473847147247 -0.000000006763 -505.473847148486 -0.000000001239 -505.473847148806 -0.000000000320 -505.473847148961 -0.000000000154 -505.473847149020 -0.000000000060 -505.473847149030 -0.000000000010 -505.473847149037 -0.000000000007 -505.473847149 20 0.9745 4.993696019940e+02 -2.732463551654e+03 9.449636893276e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9745 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383766153745 -505.426811332826 -0.043045179081 -505.467781791804 -0.040970458978 -505.473779063435 -0.005997271631 -505.474015719942 -0.000236656507 -505.474110186802 -0.000094466860 -505.474151379199 -0.000041192396 -505.474176168989 -0.000024789790 -505.474185619979 -0.000009450990 -505.474187396942 -0.000001776963 -505.474173357390 0.000014039552 -505.474173849644 -0.000000492254 -505.474173864699 -0.000000015055 -505.474173873183 -0.000000008484 -505.474173874745 -0.000000001562 -505.474173875235 -0.000000000490 -505.474173875480 -0.000000000245 -505.474173875557 -0.000000000077 -505.474173875596 -0.000000000039 -505.474173875610 -0.000000000014 -505.474173876 20 0.9899 4.993315988773e+02 -2.732482707413e+03 9.449976082850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9899 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.382327383173 -505.426080828895 -0.043753445722 -505.467900950225 -0.041820121331 -505.474138747033 -0.006237796808 -505.474386631755 -0.000247884723 -505.474488773853 -0.000102142098 -505.474528845881 -0.000040072028 -505.474553353204 -0.000024507323 -505.474563232190 -0.000009878986 -505.474564912096 -0.000001679906 -505.474543625307 0.000021286789 -505.474544119920 -0.000000494613 -505.474544134388 -0.000000014468 -505.474544141425 -0.000000007037 -505.474544142654 -0.000000001229 -505.474544142978 -0.000000000324 -505.474544143138 -0.000000000160 -505.474544143173 -0.000000000035 -505.474544143199 -0.000000000026 -505.474544143210 -0.000000000011 -505.474544143 20 0.9819 4.993678411030e+02 -2.732804372971e+03 9.451360271598e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9819 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383871418913 -505.427153651945 -0.043282233031 -505.468404423965 -0.041250772020 -505.474476968503 -0.006072544538 -505.474719034049 -0.000242065547 -505.474815502746 -0.000096468697 -505.474856489803 -0.000040987057 -505.474881357483 -0.000024867679 -505.474890931969 -0.000009574486 -505.474892647631 -0.000001715662 -505.474862755564 0.000029892067 -505.474863245585 -0.000000490020 -505.474863260077 -0.000000014492 -505.474863267406 -0.000000007329 -505.474863268704 -0.000000001298 -505.474863269068 -0.000000000364 -505.474863269235 -0.000000000167 -505.474863269277 -0.000000000042 -505.474863269304 -0.000000000027 -505.474863269320 -0.000000000015 -505.474863269 20 0.9887 4.993630877871e+02 -2.733099242112e+03 9.452854673206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9887 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383294673283 -505.426839096102 -0.043544422820 -505.468484534348 -0.041645438246 -505.474674301513 -0.006189767164 -505.474928843686 -0.000254542174 -505.475029799886 -0.000100956200 -505.475071293958 -0.000041494071 -505.475096316598 -0.000025022640 -505.475106179404 -0.000009862806 -505.475107958700 -0.000001779296 -505.475071431781 0.000036526919 -505.475071926131 -0.000000494350 -505.475071940334 -0.000000014203 -505.475071947396 -0.000000007063 -505.475071948592 -0.000000001196 -505.475071948907 -0.000000000315 -505.475071949048 -0.000000000142 -505.475071949087 -0.000000000039 -505.475071949098 -0.000000000011 -505.475071949106 -0.000000000009 -505.475071949 20 0.9877 4.993589790515e+02 -2.733113874289e+03 9.452932653910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9877 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383920335236 -505.427275929653 -0.043355594417 -505.468665631019 -0.041389701366 -505.474817980881 -0.006152349863 -505.475068430748 -0.000250449867 -505.475169079433 -0.000100648685 -505.475210790228 -0.000041710794 -505.475236421884 -0.000025631656 -505.475246412107 -0.000009990223 -505.475248175460 -0.000001763353 -505.475212275763 0.000035899697 -505.475212770097 -0.000000494334 -505.475212784298 -0.000000014201 -505.475212791202 -0.000000006904 -505.475212792403 -0.000000001201 -505.475212792741 -0.000000000338 -505.475212792883 -0.000000000142 -505.475212792931 -0.000000000048 -505.475212792937 -0.000000000007 -505.475212792950 -0.000000000012 -505.475212793 20 0.9895 4.993663033458e+02 -2.733297739497e+03 9.453808592830e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9895 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383132340263 -505.426760528856 -0.043628188593 -505.468603759504 -0.041843230649 -505.474790843861 -0.006187084356 -505.475057205043 -0.000266361182 -505.475159109768 -0.000101904726 -505.475201940944 -0.000042831176 -505.475227005444 -0.000025064500 -505.475236630033 -0.000009624588 -505.475238520478 -0.000001890445 -505.475203469359 0.000035051118 -505.475203976504 -0.000000507145 -505.475203990959 -0.000000014455 -505.475203998008 -0.000000007049 -505.475203999171 -0.000000001163 -505.475203999485 -0.000000000315 -505.475203999604 -0.000000000118 -505.475203999646 -0.000000000042 -505.475203999656 -0.000000000010 -505.475203999663 -0.000000000007 -505.475204000 20 0.9903 4.993458956678e+02 -2.733286615502e+03 9.453855865910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383568750568 -505.427073608854 -0.043504858287 -505.468750056888 -0.041676448034 -505.474977116721 -0.006227059833 -505.475241325675 -0.000264208954 -505.475346326017 -0.000105000342 -505.475389282296 -0.000042956279 -505.475415472466 -0.000026190171 -505.475425771981 -0.000010299515 -505.475427677782 -0.000001905802 -505.475395028427 0.000032649355 -505.475395537221 -0.000000508794 -505.475395551889 -0.000000014668 -505.475395558983 -0.000000007094 -505.475395560161 -0.000000001177 -505.475395560484 -0.000000000324 -505.475395560607 -0.000000000122 -505.475395560641 -0.000000000034 -505.475395560672 -0.000000000031 -505.475395560674 -0.000000000002 -505.475395561 20 0.9906 4.993631915941e+02 -2.733760328786e+03 9.456117348770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9906 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383361704710 -505.426999237936 -0.043637533226 -505.468898321813 -0.041899083877 -505.475107765245 -0.006209443432 -505.475378875955 -0.000271110710 -505.475483372590 -0.000104496635 -505.475526518143 -0.000043145553 -505.475552307930 -0.000025789787 -505.475562414313 -0.000010106384 -505.475564373064 -0.000001958751 -505.475532654714 0.000031718350 -505.475533172530 -0.000000517816 -505.475533187468 -0.000000014938 -505.475533194797 -0.000000007329 -505.475533195973 -0.000000001176 -505.475533196296 -0.000000000323 -505.475533196416 -0.000000000120 -505.475533196447 -0.000000000032 -505.475533196477 -0.000000000030 -505.475533196477 0.000000000000 -505.475533196 20 0.9912 4.993630639373e+02 -2.733778497133e+03 9.456202964125e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9912 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383435309369 -505.427021582744 -0.043586273376 -505.468983704306 -0.041962121561 -505.475126797313 -0.006143093007 -505.475400808008 -0.000274010695 -505.475506755298 -0.000105947290 -505.475550508247 -0.000043752949 -505.475576669936 -0.000026161689 -505.475586969861 -0.000010299925 -505.475588986980 -0.000002017118 -505.475568925408 0.000020061572 -505.475569453278 -0.000000527870 -505.475569468413 -0.000000015134 -505.475569475467 -0.000000007054 -505.475569476658 -0.000000001191 -505.475569476968 -0.000000000310 -505.475569477095 -0.000000000126 -505.475569477131 -0.000000000036 -505.475569477143 -0.000000000012 -505.475569477138 0.000000000004 -505.475569477 20 0.9920 4.993534597109e+02 -2.734112319865e+03 9.457918623182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9920 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383073410250 -505.426824955682 -0.043751545432 -505.468922960554 -0.042098004872 -505.475225987244 -0.006303026689 -505.475507385918 -0.000281398674 -505.475615900345 -0.000108514427 -505.475660123098 -0.000044222753 -505.475686527333 -0.000026404235 -505.475696994047 -0.000010466714 -505.475699060768 -0.000002066721 -505.475670945345 0.000028115423 -505.475671492955 -0.000000547610 -505.475671508371 -0.000000015416 -505.475671515841 -0.000000007471 -505.475671517054 -0.000000001213 -505.475671517373 -0.000000000318 -505.475671517489 -0.000000000116 -505.475671517546 -0.000000000058 -505.475671517551 -0.000000000005 -505.475671517558 -0.000000000007 -505.475671518 20 0.9921 4.993532993817e+02 -2.734397783501e+03 9.459335910445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9921 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383409535504 -505.427121394376 -0.043711858872 -505.469340788480 -0.042219394104 -505.475408272352 -0.006067483872 -505.475686088556 -0.000277816205 -505.475793731464 -0.000107642908 -505.475837702362 -0.000043970898 -505.475864078702 -0.000026376340 -505.475874480801 -0.000010402098 -505.475876524099 -0.000002043298 -505.475850323950 0.000026200149 -505.475850879771 -0.000000555820 -505.475850895234 -0.000000015464 -505.475850902260 -0.000000007025 -505.475850903485 -0.000000001226 -505.475850903808 -0.000000000323 -505.475850903931 -0.000000000123 -505.475850903968 -0.000000000036 -505.475850903973 -0.000000000005 -505.475850903995 -0.000000000022 -505.475850904 20 0.9923 4.993719113903e+02 -2.734682790086e+03 9.460651433366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9923 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383320815357 -505.427036328249 -0.043715512891 -505.469403553250 -0.042367225001 -505.475472285890 -0.006068732640 -505.475757836035 -0.000285550146 -505.475867204143 -0.000109368108 -505.475911956422 -0.000044752279 -505.475938545227 -0.000026588805 -505.475949096208 -0.000010550981 -505.475951226352 -0.000002130145 -505.475923727365 0.000027498987 -505.475924292456 -0.000000565091 -505.475924308586 -0.000000016130 -505.475924316263 -0.000000007677 -505.475924317472 -0.000000001209 -505.475924317763 -0.000000000291 -505.475924317887 -0.000000000123 -505.475924317926 -0.000000000039 -505.475924317939 -0.000000000013 -505.475924317943 -0.000000000004 -505.475924318 20 0.9930 4.993389148018e+02 -2.734971446998e+03 9.462273316367e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383373307582 -505.427157357458 -0.043784049876 -505.469594567619 -0.042437210161 -505.475627927806 -0.006033360186 -505.475912526616 -0.000284598811 -505.476022391825 -0.000109865209 -505.476067029841 -0.000044638016 -505.476093718411 -0.000026688570 -505.476104310200 -0.000010591789 -505.476106441487 -0.000002131287 -505.476073732895 0.000032708592 -505.476074301831 -0.000000568936 -505.476074317904 -0.000000016073 -505.476074325052 -0.000000007148 -505.476074326295 -0.000000001244 -505.476074326597 -0.000000000302 -505.476074326728 -0.000000000131 -505.476074326768 -0.000000000040 -505.476074326790 -0.000000000023 -505.476074326792 -0.000000000001 -505.476074327 20 0.9930 4.993662361424e+02 -2.735277839938e+03 9.463651392046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383434385817 -505.427206198133 -0.043771812315 -505.469707474280 -0.042501276147 -505.475717189662 -0.006009715382 -505.476004137281 -0.000286947619 -505.476113970936 -0.000109833655 -505.476158741056 -0.000044770120 -505.476185359109 -0.000026618053 -505.476195921847 -0.000010562738 -505.476198067370 -0.000002145523 -505.476165101832 0.000032965538 -505.476165696769 -0.000000594938 -505.476165713472 -0.000000016702 -505.476165720572 -0.000000007101 -505.476165721767 -0.000000001195 -505.476165722041 -0.000000000274 -505.476165722157 -0.000000000116 -505.476165722205 -0.000000000048 -505.476165722213 -0.000000000008 -505.476165722218 -0.000000000005 -505.476165722 20 0.9931 4.993508014519e+02 -2.735793814918e+03 9.466302763059e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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. 0.9931 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.383245958444 -505.427107001222 -0.043861042778 -505.469754508019 -0.042647506797 -505.475784437872 -0.006029929853 -505.476078609054 -0.000294171182 -505.476190453740 -0.000111844686 -505.476235953013 -0.000045499273 -505.476262865339 -0.000026912325 -505.476273582392 -0.000010717053 -505.476275828424 -0.000002246032 -505.476237179251 0.000038649172 -505.476237769249 -0.000000589998 -505.476237785860 -0.000000016611 -505.476237792594 -0.000000006734 -505.476237793849 -0.000000001255 -505.476237794127 -0.000000000278 -505.476237794271 -0.000000000144 -505.476237794313 -0.000000000043 -505.476237794331 -0.000000000017 -505.476237794334 -0.000000000004 -505.476237794 20 0.9942 4.993544095917e+02 -2.735906130748e+03 9.466859571412e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9942 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -505.308682847401 -505.369927473797 -0.061244626397 -505.439889579580 -0.069962105782 -505.451168895183 -0.011279315604 -505.453459915195 -0.002291020012 -505.455361278409 -0.001901363214 -505.456476518894 -0.001115240485 -505.457445494404 -0.000968975510 -505.457899778162 -0.000454283758 -505.458210289317 -0.000310511155 -505.458463129641 -0.000252840324 -505.458603752328 -0.000140622687 -505.458670544529 -0.000066792201 -505.458703442390 -0.000032897862 -505.458713707913 -0.000010265523 -505.458721331523 -0.000007623610 -505.458725468963 -0.000004137439 -505.458728102749 -0.000002633786 -505.458730480762 -0.000002378013 -505.458731768819 -0.000001288056 -505.458765208515 -0.000033439696 -505.458782653643 -0.000017445128 -505.458783097228 -0.000000443584 -505.458783103589 -0.000000006361 -505.458783108228 -0.000000004639 -505.458783109269 -0.000000001041 -505.458783109673 -0.000000000404 -505.458783110062 -0.000000000389 -505.458783110428 -0.000000000367 -505.458783110879 -0.000000000450 -505.458783111725 -0.000000000846 -505.458783113393 -0.000000001668 -505.458783119774 -0.000000006381 -505.458783131595 -0.000000011820 -505.458783140547 -0.000000008953 -505.458783142210 -0.000000001662 -505.458783142287 -0.000000000077 -505.458783142279 0.000000000008 -505.458783142 38 0.0000 4.994507239905e+02 -2.717415847325e+03 9.374155701190e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.286922759287 -505.354988941791 -0.068066182504 -505.437280432341 -0.082291490549 -505.450542961407 -0.013262529067 -505.454123422763 -0.003580461356 -505.457216394262 -0.003092971499 -505.459103521648 -0.001887127386 -505.460584988212 -0.001481466564 -505.461459783939 -0.000874795727 -505.462005409066 -0.000545625127 -505.462274989713 -0.000269580647 -505.462365008826 -0.000090019113 -505.462376094078 -0.000011085252 -505.462423198463 -0.000047104385 -505.462423827381 -0.000000628918 -505.462423900948 -0.000000073568 -505.462423933380 -0.000000032432 -505.462423968142 -0.000000034762 -505.462423989708 -0.000000021566 -505.462423998919 -0.000000009211 -505.462424002747 -0.000000003828 -505.462424008542 -0.000000005796 -505.462424016402 -0.000000007860 -505.462424019607 -0.000000003205 -505.462424019981 -0.000000000373 -505.462424020012 -0.000000000031 -505.462424020004 0.000000000008 -505.462424020 27 0.0000 4.995722477649e+02 -2.718293699455e+03 9.377792057676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.278081340115 -505.349478683310 -0.071397343195 -505.438413780042 -0.088935096733 -505.452829845044 -0.014416065002 -505.457046344947 -0.004216499903 -505.460599454015 -0.003553109068 -505.462723471964 -0.002124017949 -505.464304057043 -0.001580585080 -505.465241365149 -0.000937308106 -505.465565942518 -0.000324577369 -505.465631791457 -0.000065848939 -505.465659263900 -0.000027472442 -505.465664918644 -0.000005654744 -505.465726722484 -0.000061803840 -505.465727412272 -0.000000689788 -505.465727458544 -0.000000046272 -505.465727502371 -0.000000043827 -505.465727520815 -0.000000018444 -505.465727535384 -0.000000014569 -505.465727540358 -0.000000004974 -505.465727542522 -0.000000002164 -505.465727543464 -0.000000000942 -505.465727544262 -0.000000000798 -505.465727545043 -0.000000000781 -505.465727545307 -0.000000000264 -505.465727545338 -0.000000000031 -505.465727545342 -0.000000000004 -505.465727545 27 0.0000 4.995460886852e+02 -2.716664320782e+03 9.369677485873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.263784443533 -505.340900685997 -0.077116242464 -505.438779478469 -0.097878792472 -505.454999559506 -0.016220081037 -505.459730939679 -0.004731380173 -505.463616724339 -0.003885784660 -505.465872707405 -0.002255983067 -505.467434035902 -0.001561328497 -505.468117668352 -0.000683632450 -505.468316249223 -0.000198580871 -505.468386432630 -0.000070183407 -505.468404790432 -0.000018357802 -505.468408110921 -0.000003320489 -505.468467458271 -0.000059347350 -505.468467952611 -0.000000494340 -505.468467974050 -0.000000021439 -505.468467981804 -0.000000007753 -505.468467987062 -0.000000005258 -505.468467990018 -0.000000002956 -505.468467991324 -0.000000001306 -505.468467991525 -0.000000000202 -505.468467991589 -0.000000000064 -505.468467991627 -0.000000000038 -505.468467991651 -0.000000000024 -505.468467991665 -0.000000000014 -505.468467991668 -0.000000000003 -505.468467992 26 0.0000 4.995661938226e+02 -2.714817302076e+03 9.360298829654e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.256051584434 -505.336686483356 -0.080634898922 -505.440349898476 -0.103663415120 -505.457391692071 -0.017041793595 -505.462312520664 -0.004920828593 -505.466219650268 -0.003907129605 -505.468464942982 -0.002245292714 -505.469957163286 -0.001492220304 -505.470539112046 -0.000581948759 -505.470728978802 -0.000189866756 -505.470778467157 -0.000049488355 -505.470793785592 -0.000015318435 -505.470797008583 -0.000003222990 -505.470853563551 -0.000056554969 -505.470854080298 -0.000000516747 -505.470854102027 -0.000000021729 -505.470854112265 -0.000000010238 -505.470854117232 -0.000000004967 -505.470854119502 -0.000000002269 -505.470854120482 -0.000000000980 -505.470854120782 -0.000000000301 -505.470854120837 -0.000000000054 -505.470854120849 -0.000000000013 -505.470854120848 0.000000000001 -505.470854121 24 0.0000 4.995539503138e+02 -2.712521459980e+03 9.348830934872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.247249544719 -505.331968675431 -0.084719130713 -505.441831093201 -0.109862417770 -505.459625585339 -0.017794492138 -505.464684570470 -0.005058985131 -505.468603554544 -0.003918984074 -505.470853338474 -0.002249783930 -505.472242839071 -0.001389500597 -505.472730529954 -0.000487690883 -505.472867322366 -0.000136792411 -505.472899023050 -0.000031700685 -505.472910586080 -0.000011563030 -505.472913175736 -0.000002589656 -505.472955671863 -0.000042496128 -505.472956123220 -0.000000451357 -505.472956139083 -0.000000015863 -505.472956144420 -0.000000005337 -505.472956147692 -0.000000003272 -505.472956149662 -0.000000001970 -505.472956150530 -0.000000000868 -505.472956150636 -0.000000000106 -505.472956150666 -0.000000000030 -505.472956150668 -0.000000000002 -505.472956151 23 0.0000 4.995540820764e+02 -2.710123496005e+03 9.336828572196e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.241965639873 -505.329428389371 -0.087462749498 -505.443631967275 -0.114203577904 -505.461712872753 -0.018080905478 -505.466807503074 -0.005094630321 -505.470665008884 -0.003857505810 -505.472882722767 -0.002217713882 -505.474202919321 -0.001320196554 -505.474642077200 -0.000439157879 -505.474751017731 -0.000108940531 -505.474777317725 -0.000026299994 -505.474787795700 -0.000010477974 -505.474790046668 -0.000002250968 -505.474825469065 -0.000035422397 -505.474825933189 -0.000000464125 -505.474825949896 -0.000000016707 -505.474825957084 -0.000000007188 -505.474825960788 -0.000000003704 -505.474825962976 -0.000000002187 -505.474825963905 -0.000000000929 -505.474825964077 -0.000000000172 -505.474825964115 -0.000000000038 -505.474825964125 -0.000000000010 -505.474825964136 -0.000000000011 -505.474825964 24 0.0000 4.995396353416e+02 -2.707522979630e+03 9.323889402570e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.235777457741 -505.326407834990 -0.090630377249 -505.445283669424 -0.118875834434 -505.463629711608 -0.018346042184 -505.468760217007 -0.005130505398 -505.472579033866 -0.003818816859 -505.474763754968 -0.002184721102 -505.475986994221 -0.001223239254 -505.476348772745 -0.000361778524 -505.476434787902 -0.000086015157 -505.476456239167 -0.000021451265 -505.476464741111 -0.000008501944 -505.476466763529 -0.000002022418 -505.476501243861 -0.000034480331 -505.476501738644 -0.000000494783 -505.476501757964 -0.000000019320 -505.476501767933 -0.000000009969 -505.476501772462 -0.000000004529 -505.476501774814 -0.000000002352 -505.476501775846 -0.000000001032 -505.476501776133 -0.000000000286 -505.476501776204 -0.000000000071 -505.476501776220 -0.000000000016 -505.476501776234 -0.000000000014 -505.476501776 24 0.0000 4.995352814313e+02 -2.704938404332e+03 9.310996899047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.232323236578 -505.324996197665 -0.092672961087 -505.447001805408 -0.122005607743 -505.465362123827 -0.018360318419 -505.470494617380 -0.005132493553 -505.474238192455 -0.003743575075 -505.476385640711 -0.002147448256 -505.477532636026 -0.001146995315 -505.477868503503 -0.000335867478 -505.477944438158 -0.000075934655 -505.477962993369 -0.000018555211 -505.477971165661 -0.000008172292 -505.477973046734 -0.000001881073 -505.478008714747 -0.000035668013 -505.478009202682 -0.000000487935 -505.478009217704 -0.000000015022 -505.478009228548 -0.000000010843 -505.478009232456 -0.000000003909 -505.478009234622 -0.000000002166 -505.478009235528 -0.000000000905 -505.478009235770 -0.000000000242 -505.478009235824 -0.000000000054 -505.478009235837 -0.000000000013 -505.478009235850 -0.000000000013 -505.478009236 24 0.0000 4.995186343291e+02 -2.702200682551e+03 9.297403746514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.227614084684 -505.322858523874 -0.095244439190 -505.448613296820 -0.125754772947 -505.466965249722 -0.018351952902 -505.472105817344 -0.005140567622 -505.475798274885 -0.003692457540 -505.477896370646 -0.002098095761 -505.478961975106 -0.001065604460 -505.479256490952 -0.000294515846 -505.479320548032 -0.000064057079 -505.479335841607 -0.000015293576 -505.479342921192 -0.000007079584 -505.479379984064 -0.000037062872 -505.479380610738 -0.000000626674 -505.479380677687 -0.000000066949 -505.479380724182 -0.000000046495 -505.479380748902 -0.000000024720 -505.479380771184 -0.000000022282 -505.479380774765 -0.000000003582 -505.479380775657 -0.000000000892 -505.479380775835 -0.000000000178 -505.479380775940 -0.000000000105 -505.479380775985 -0.000000000045 -505.479380776006 -0.000000000020 -505.479380775999 0.000000000007 -505.479380776 25 0.0000 4.995144601608e+02 -2.699593538428e+03 9.284402561693e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.225323854363 -505.322086847422 -0.096762993059 -505.450079522972 -0.127992675549 -505.468411566333 -0.018332043362 -505.473528791665 -0.005117225332 -505.477143844479 -0.003615052814 -505.479214623838 -0.002070779359 -505.480245907181 -0.001031283343 -505.480515028884 -0.000269121704 -505.480573789902 -0.000058761017 -505.480588859633 -0.000015069731 -505.480595846275 -0.000006986642 -505.480634066258 -0.000038219983 -505.480634620126 -0.000000553868 -505.480634685967 -0.000000065841 -505.480634721119 -0.000000035152 -505.480634748159 -0.000000027039 -505.480634767153 -0.000000018994 -505.480634769858 -0.000000002705 -505.480634770196 -0.000000000338 -505.480634770314 -0.000000000118 -505.480634770392 -0.000000000078 -505.480634770435 -0.000000000043 -505.480634770453 -0.000000000018 -505.480634770445 0.000000000008 -505.480634770 25 0.0000 4.994973001599e+02 -2.696859520123e+03 9.270831684693e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.221288009505 -505.320319585416 -0.099031575911 -505.451472516889 -0.131152931473 -505.469742610576 -0.018270093687 -505.474856134367 -0.005113523792 -505.478429632856 -0.003573498488 -505.480472426783 -0.002042793928 -505.481453313903 -0.000980887120 -505.481683052408 -0.000229738505 -505.481731989630 -0.000048937222 -505.481745360072 -0.000013370442 -505.481751512004 -0.000006151932 -505.481784155280 -0.000032643275 -505.481784705878 -0.000000550599 -505.481784772654 -0.000000066775 -505.481784805448 -0.000000032795 -505.481784832556 -0.000000027108 -505.481784848330 -0.000000015774 -505.481784851816 -0.000000003486 -505.481784852315 -0.000000000499 -505.481784852461 -0.000000000146 -505.481784852546 -0.000000000084 -505.481784852584 -0.000000000038 -505.481784852604 -0.000000000020 -505.481784852605 -0.000000000001 -505.481784853 25 0.0000 4.994947835970e+02 -2.694318178998e+03 9.258151085178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.219693133696 -505.319909281596 -0.100216147900 -505.452721220100 -0.132811938504 -505.470946729302 -0.018225509203 -505.476033582081 -0.005086852778 -505.479537768236 -0.003504186155 -505.481569686207 -0.002031917971 -505.482534291383 -0.000964605176 -505.482761088340 -0.000226796957 -505.482807272390 -0.000046184050 -505.482819585890 -0.000012313500 -505.482825899243 -0.000006313353 -505.482849329875 -0.000023430632 -505.482849862378 -0.000000532503 -505.482849929001 -0.000000066623 -505.482849962849 -0.000000033848 -505.482849991214 -0.000000028365 -505.482850009486 -0.000000018272 -505.482850012806 -0.000000003320 -505.482850013327 -0.000000000521 -505.482850013479 -0.000000000151 -505.482850013577 -0.000000000098 -505.482850013626 -0.000000000049 -505.482850013636 -0.000000000010 -505.482850013635 0.000000000001 -505.482850014 25 0.0000 4.994767608714e+02 -2.691637987594e+03 9.244847834799e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.215294755110 -505.317929919477 -0.102635164367 -505.453850693121 -0.135920773644 -505.472064919734 -0.018214226613 -505.477150979032 -0.005086059298 -505.480637837259 -0.003486858227 -505.482651384624 -0.002013547365 -505.483566304096 -0.000914919472 -505.483756399979 -0.000190095883 -505.483794333443 -0.000037933464 -505.483805112931 -0.000010779488 -505.483810452576 -0.000005339645 -505.483832197046 -0.000021744470 -505.483832732974 -0.000000535929 -505.483832794117 -0.000000061143 -505.483832826546 -0.000000032429 -505.483832852464 -0.000000025918 -505.483832870212 -0.000000017749 -505.483832873215 -0.000000003003 -505.483832873548 -0.000000000334 -505.483832873663 -0.000000000115 -505.483832873737 -0.000000000074 -505.483832873776 -0.000000000039 -505.483832873780 -0.000000000004 -505.483832874 24 0.0000 4.994792302682e+02 -2.689246051992e+03 9.232881537652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.214878695306 -505.318136426984 -0.103257731678 -505.454955691335 -0.136819264351 -505.473080968254 -0.018125276919 -505.478139073947 -0.005058105693 -505.481555843882 -0.003416769935 -505.483563325317 -0.002007481435 -505.484470174475 -0.000906849158 -505.484654379216 -0.000184204741 -505.484692986765 -0.000038607549 -505.484704315291 -0.000011328525 -505.484710018076 -0.000005702785 -505.484728661546 -0.000018643470 -505.484729195169 -0.000000533624 -505.484729257977 -0.000000062807 -505.484729293137 -0.000000035160 -505.484729319907 -0.000000026770 -505.484729340780 -0.000000020874 -505.484729344189 -0.000000003409 -505.484729344553 -0.000000000364 -505.484729344667 -0.000000000114 -505.484729344747 -0.000000000080 -505.484729344792 -0.000000000044 -505.484729344798 -0.000000000006 -505.484729345 24 0.0000 4.994562685206e+02 -2.686576585605e+03 9.219661143875e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.210049180099 -505.315892134542 -0.105842954443 -505.455903248306 -0.140011113764 -505.474034326097 -0.018131077791 -505.479103302566 -0.005068976469 -505.482518315755 -0.003415013189 -505.484487475264 -0.001969159509 -505.485336179227 -0.000848703963 -505.485489546467 -0.000153367240 -505.485520672544 -0.000031126078 -505.485529825681 -0.000009153136 -505.485534566135 -0.000004740454 -505.485547847499 -0.000013281364 -505.485548411472 -0.000000563973 -505.485548469753 -0.000000058281 -505.485548502293 -0.000000032540 -505.485548526954 -0.000000024661 -505.485548546063 -0.000000019110 -505.485548549434 -0.000000003371 -505.485548549735 -0.000000000301 -505.485548549818 -0.000000000083 -505.485548549878 -0.000000000060 -505.485548549912 -0.000000000034 -505.485548549910 0.000000000002 -505.485548550 24 0.0000 4.994659521126e+02 -2.684384022191e+03 9.208654468447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.210656867089 -505.316599410921 -0.105942543831 -505.456916458947 -0.140317048027 -505.474901336286 -0.017984877339 -505.479931107422 -0.005029771136 -505.483252502556 -0.003321395134 -505.485210898619 -0.001958396063 -505.486070205100 -0.000859306481 -505.486227265188 -0.000157060088 -505.486259853216 -0.000032588028 -505.486270141420 -0.000010288203 -505.486275687591 -0.000005546171 -505.486286397151 -0.000010709560 -505.486286969384 -0.000000572232 -505.486287035070 -0.000000065686 -505.486287067687 -0.000000032617 -505.486287098988 -0.000000031301 -505.486287117462 -0.000000018473 -505.486287121078 -0.000000003617 -505.486287121588 -0.000000000510 -505.486287121740 -0.000000000151 -505.486287121837 -0.000000000097 -505.486287121876 -0.000000000039 -505.486287121885 -0.000000000009 -505.486287122 24 0.0000 4.994372557452e+02 -2.681749028204e+03 9.195631882422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.204893978254 -505.313842055919 -0.108948077665 -505.457631832320 -0.143789776401 -505.475691162643 -0.018059330323 -505.480732042682 -0.005040880039 -505.484071380095 -0.003339337413 -505.485986341266 -0.001914961171 -505.486789062949 -0.000802721682 -505.486912770834 -0.000123707885 -505.486936989328 -0.000024218494 -505.486945078340 -0.000008089012 -505.486949266598 -0.000004188258 -505.486958824362 -0.000009557763 -505.486959435652 -0.000000611290 -505.486959497882 -0.000000062230 -505.486959528467 -0.000000030585 -505.486959551627 -0.000000023160 -505.486959571229 -0.000000019602 -505.486959576082 -0.000000004852 -505.486959576669 -0.000000000587 -505.486959576811 -0.000000000142 -505.486959576863 -0.000000000052 -505.486959576890 -0.000000000027 -505.486959576907 -0.000000000017 -505.486959576903 0.000000000004 -505.486959577 25 0.0000 4.994551200549e+02 -2.679772667822e+03 9.185667814129e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.206356811213 -505.314945374485 -0.108588563272 -505.458600272832 -0.143654898347 -505.476431760948 -0.017831488116 -505.481421147332 -0.004989386383 -505.484647772955 -0.003226625623 -505.486555867722 -0.001908094768 -505.487377380010 -0.000821512288 -505.487507932856 -0.000130552846 -505.487534938278 -0.000027005423 -505.487544838298 -0.000009900020 -505.487550159356 -0.000005321058 -505.487557464753 -0.000007305397 -505.487558113955 -0.000000649202 -505.487558183215 -0.000000069261 -505.487558217082 -0.000000033866 -505.487558244397 -0.000000027316 -505.487558268338 -0.000000023940 -505.487558273705 -0.000000005367 -505.487558274317 -0.000000000612 -505.487558274467 -0.000000000150 -505.487558274545 -0.000000000078 -505.487558274575 -0.000000000030 -505.487558274591 -0.000000000016 -505.487558274591 -0.000000000000 -505.487558275 25 0.0000 4.994214990919e+02 -2.677205170959e+03 9.172999244384e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.200421344402 -505.312102241111 -0.111680896709 -505.459126414128 -0.147024173016 -505.477047023148 -0.017920609021 -505.482068758507 -0.005021735358 -505.485336558795 -0.003267800288 -505.487205667706 -0.001869108912 -505.487975643517 -0.000769975810 -505.488081303292 -0.000105659775 -505.488097820749 -0.000016517457 -505.488104817272 -0.000006996523 -505.488108570434 -0.000003753162 -505.488111991774 -0.000003421340 -505.488112642200 -0.000000650427 -505.488112701318 -0.000000059117 -505.488112729283 -0.000000027965 -505.488112754363 -0.000000025080 -505.488112773892 -0.000000019529 -505.488112777793 -0.000000003901 -505.488112778152 -0.000000000359 -505.488112778250 -0.000000000098 -505.488112778312 -0.000000000062 -505.488112778342 -0.000000000030 -505.488112778342 0.000000000000 -505.488112778 24 0.0000 4.994436764961e+02 -2.675351709364e+03 9.163634286934e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.201217002351 -505.312786196592 -0.111569194241 -505.459998052236 -0.147211855644 -505.477736677173 -0.017738624937 -505.482675935252 -0.004939258079 -505.485827431184 -0.003151495931 -505.487683907444 -0.001856476260 -505.488465949946 -0.000782042501 -505.488578773375 -0.000112823430 -505.488599446279 -0.000020672904 -505.488608217401 -0.000008771121 -505.488613093831 -0.000004876431 -505.488621251016 -0.000008157185 -505.488621909370 -0.000000658353 -505.488621974646 -0.000000065276 -505.488622007610 -0.000000032964 -505.488622038443 -0.000000030833 -505.488622060517 -0.000000022074 -505.488622064344 -0.000000003827 -505.488622064879 -0.000000000535 -505.488622065038 -0.000000000159 -505.488622065126 -0.000000000087 -505.488622065163 -0.000000000037 -505.488622065169 -0.000000000006 -505.488622065 24 0.0000 4.994137728649e+02 -2.672935247309e+03 9.151681302977e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.195931154787 -505.310319955154 -0.114388800367 -505.460420347309 -0.150100392155 -505.478211050385 -0.017790703076 -505.483177297884 -0.004966247500 -505.486383270516 -0.003205972632 -505.488222520279 -0.001839249763 -505.488966387666 -0.000743867387 -505.489061949192 -0.000095561526 -505.489072440359 -0.000010491168 -505.489077758251 -0.000005317892 -505.489081145192 -0.000003386941 -505.489092392938 -0.000011247746 -505.489093041041 -0.000000648103 -505.489093099702 -0.000000058661 -505.489093129936 -0.000000030233 -505.489093155692 -0.000000025757 -505.489093176774 -0.000000021082 -505.489093180384 -0.000000003610 -505.489093180928 -0.000000000544 -505.489093181041 -0.000000000114 -505.489093181088 -0.000000000047 -505.489093181111 -0.000000000023 -505.489093181122 -0.000000000011 -505.489093181 24 0.0000 4.994313743110e+02 -2.671010805396e+03 9.141989290347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.195451033473 -505.310281193027 -0.114830159554 -505.461136184962 -0.150854991934 -505.478820059521 -0.017683874560 -505.483715654936 -0.004895595415 -505.486815118128 -0.003099463192 -505.488634292180 -0.001819174053 -505.489383332762 -0.000749040581 -505.489481860780 -0.000098528018 -505.489495160879 -0.000013300099 -505.489502335403 -0.000007174524 -505.489506639693 -0.000004304290 -505.489517487504 -0.000010847811 -505.489518129561 -0.000000642057 -505.489518194148 -0.000000064587 -505.489518226826 -0.000000032678 -505.489518257115 -0.000000030289 -505.489518280448 -0.000000023333 -505.489518284518 -0.000000004070 -505.489518285104 -0.000000000586 -505.489518285253 -0.000000000149 -505.489518285334 -0.000000000081 -505.489518285363 -0.000000000029 -505.489518285376 -0.000000000013 -505.489518285 24 0.0000 4.994119129298e+02 -2.668731532919e+03 9.130660151887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.192187485329 -505.308850754268 -0.116663268939 -505.461467716803 -0.152616962534 -505.479119552568 -0.017651835765 -505.484048172481 -0.004928619913 -505.487189984652 -0.003141812171 -505.489004408250 -0.001814423598 -505.489735899780 -0.000731491530 -505.489828549811 -0.000092650031 -505.489838632243 -0.000010082432 -505.489856566621 -0.000017934378 -505.489858455583 -0.000001888962 -505.489859381241 -0.000000925658 -505.489860256876 -0.000000875634 -505.489861085461 -0.000000828585 -505.489861170619 -0.000000085158 -505.489861181533 -0.000000010913 -505.489861186344 -0.000000004812 -505.489861188199 -0.000000001855 -505.489861188523 -0.000000000324 -505.489861188565 -0.000000000042 -505.489861188585 -0.000000000020 -505.489861188588 -0.000000000003 -505.489861189 23 0.0000 4.994114107093e+02 -2.666675149400e+03 9.120411712967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 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 -505.189638446294 -505.307704783813 -0.118066337519 -505.461934506928 -0.154229723115 -505.479566643907 -0.017632136980 -505.484469085742 -0.004902441835 -505.487558795704 -0.003089709962 -505.489344029952 -0.001785234248 -505.490054520695 -0.000710490743 -505.490143980369 -0.000089459674 -505.490154037023 -0.000010056654 -505.490173435545 -0.000019398522 -505.490175486594 -0.000002051049 -505.490176409331 -0.000000922736 -505.490177338033 -0.000000928702 -505.490178233976 -0.000000895943 -505.490178335281 -0.000000101305 -505.490178346759 -0.000000011478 -505.490178352053 -0.000000005293 -505.490178354273 -0.000000002220 -505.490178354625 -0.000000000352 -505.490178354667 -0.000000000043 -505.490178354686 -0.000000000018 -505.490178354704 -0.000000000018 -505.490178355 23 0.0000 4.994164590418e+02 -2.664743243210e+03 9.110703058197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221056337 LenY= 3220974671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 148.210 11.840 160.660 -0.768 -1.059 128.984 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 C C C C H H C C H H C H H C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00024 0.00007 0.00002 -0.00001 -0.00034 -0.00002 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