Gaussian 16 7-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1418,1.4413,-.3157;2.2483,-.9246,.4112;3.0892,.1787,-.2944;2.0025,1.8431,-1.3294;2.5364,2.2463,.3236;3.3947,-.1258,-1.3075;4.0078,.3821,.2768;1.4111,-.0738,1.3867;.6339,-.6507,1.9114;2.0111,.4776,2.1263;1.1222,-1.4191,-.5318;.5584,-2.2486,-.0671;1.4993,-1.7841,-1.5001;2.8627,-1.7294,.8434;.8945,.7887,.2437;.2937,-.128,-.6971;.2061,.2471,-1.7253;-1.6054,-.4976,-.2715;-2.164,.9335,-.2951;-3.5153,.6777,.3763;-3.5082,-.8047,.0831;-1.6032,-1.1533,-1.1436;-1.3108,-.9327,.6859;-2.2758,1.2697,-1.3382;-1.4926,1.6448,.2151;-4.3687,1.2443,-.0284;-3.4653,.8737,1.4582;-3.9643,-1.1136,-.8649;-3.6809,-1.5235,.892; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9819150.1.houk_pod_xgold.q/Gau-22192.inp" -scrdir="/work/9819150.1.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 ABO_C-TS_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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 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 (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 29 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. -10.29263 -10.29238 -10.29226 -10.28821 -10.28648 -10.28162 -0.97181 -0.91540 -0.83227 -0.80317 -0.77810 -0.75970 -0.73097 -0.68073 -0.64356 -0.62474 -0.60007 -0.57362 -0.55657 -0.54875 -0.53051 -0.52836 -0.48783 -0.48006 -0.46632 -0.46131 -0.44683 -0.43905 -0.42112 -0.41672 -0.40970 -0.40570 -0.39930 -0.39909 -0.38015 -0.34278 -0.23443 0.02295 0.12548 0.14347 0.15084 0.16221 0.16632 0.18319 0.18773 0.19516 0.19961 0.20780 0.21455 0.22018 0.23463 0.23716 0.24665 0.25098 0.25845 0.27221 0.27528 0.28598 0.28688 0.29018 0.31065 0.32295 0.33076 0.33206 0.36418 0.38191 0.39749 0.42292 0.48264 0.49113 0.50943 0.51569 0.52254 0.53387 0.55875 0.57300 0.58618 0.59548 0.62350 0.63856 0.64720 0.66007 0.67722 0.67986 0.68851 0.69687 0.71165 0.71406 0.72006 0.72499 0.72841 0.73762 0.74684 0.74796 0.75808 0.76197 0.76630 0.77039 0.77443 0.77782 0.77841 0.78535 0.78973 0.79343 0.79917 0.80170 0.81043 0.81528 0.82597 0.83792 0.84468 0.86102 0.86912 0.89274 0.91672 0.92299 0.96799 0.98851 1.03547 1.05049 1.06835 1.08343 1.11192 1.16752 1.17515 1.21302 1.26125 1.29403 1.30855 1.32684 1.33629 1.37479 1.39728 1.41121 1.41651 1.44640 1.45622 1.48743 1.52334 1.55350 1.60011 1.63272 1.64708 1.67303 1.69342 1.71562 1.73836 1.74436 1.76419 1.77906 1.80335 1.80593 1.81023 1.81540 1.83141 1.84597 1.85312 1.86287 1.87133 1.88378 1.89351 1.90380 1.90915 1.91353 1.92411 1.93989 1.94693 1.95997 1.96318 1.97167 1.97911 1.99416 2.00125 2.01365 2.02392 2.03286 2.04106 2.06737 2.08092 2.08806 2.10623 2.12796 2.13460 2.15165 2.15977 2.17429 2.18216 2.21395 2.23413 2.24178 2.27063 2.27662 2.29479 2.32381 2.33138 2.35626 2.38896 2.39920 2.41975 2.44047 2.45333 2.45993 2.48205 2.49514 2.52386 2.53906 2.55185 2.61638 2.63554 2.63917 2.66368 2.68053 2.69166 2.71782 2.76886 2.77553 2.79319 2.80369 2.81779 2.87411 2.90253 2.92078 2.93158 2.94488 2.95858 2.97538 2.99906 3.00870 3.02262 3.02350 3.04774 3.08833 3.11277 3.12103 3.14010 3.15660 3.18001 3.19667 3.22943 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0.89350 0.91636 0.92743 0.96392 0.99054 1.03727 1.05249 1.06167 1.08109 1.11249 1.16804 1.17637 1.21406 1.25856 1.29789 1.31056 1.32532 1.33907 1.37255 1.39710 1.41158 1.41820 1.44694 1.45667 1.48771 1.52562 1.55409 1.60213 1.63425 1.64705 1.67212 1.69250 1.71607 1.73583 1.74793 1.76346 1.77928 1.80220 1.80597 1.81137 1.81272 1.83062 1.84427 1.85463 1.86540 1.87206 1.88516 1.89403 1.90593 1.90938 1.91215 1.92490 1.93665 1.94940 1.96050 1.96284 1.96629 1.97876 1.99424 2.00070 2.01162 2.02322 2.03030 2.04087 2.06654 2.08254 2.08746 2.10750 2.12776 2.13596 2.15161 2.16203 2.17940 2.18542 2.21632 2.23705 2.23958 2.26616 2.28102 2.29850 2.31899 2.32990 2.35452 2.39095 2.39799 2.41944 2.44024 2.45429 2.46411 2.48881 2.49465 2.51973 2.53924 2.55206 2.61626 2.63459 2.63792 2.66271 2.68074 2.68691 2.71777 2.76872 2.77724 2.78772 2.80503 2.82000 2.87520 2.90454 2.92035 2.93260 2.94514 2.95495 2.97726 2.99775 3.00866 3.01670 3.02357 3.05376 3.08717 3.11278 3.12104 3.14110 3.15633 3.18090 3.19595 3.23266 0.0795 -0.5469 -0.3519 0.6552 -69.9986 -71.6644 -68.4469 0.1061 0.7425 -0.3990 0.0380 -1.6277 1.5897 0.1061 0.7425 -0.3990 6.4710 -2.3383 -2.7575 0.2062 2.8766 -1.1118 -1.6867 -0.7054 0.0648 1.4442 -2395.4076 -478.6723 -286.6178 -8.5764 24.6414 0.0940 -2.2063 -2.5630 0.2639 -470.8248 -427.9357 -123.4466 1.7551 1.8304 2.9774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1826,1.4093,-.3333;2.2378,-.9201,.4016;3.1178,.1492,-.2872;2.0295,1.7893,-1.3535;2.5941,2.2296,.2748;3.4425,-.1703,-1.2889;4.0252,.3485,.3029;1.4253,-.0557,1.3965;.6438,-.6199,1.9254;2.0538,.4677,2.1326;1.1348,-1.3676,-.5808;.5761,-2.2259,-.1744;1.5435,-1.6726,-1.5557;2.8122,-1.7531,.8324;.9258,.8318,.2712;.2063,-.1068,-.6831;.2066,.3058,-1.7042;-1.2322,-.4027,-.2747;-2.167,.8005,-.3632;-3.4945,.5531,.3841;-4.0846,-.7891,.1161;-1.6245,-1.2268,-.8959;-1.2396,-.7874,.7636;-2.3684,1.0311,-1.4241;-1.6705,1.6892,.0609;-4.2117,1.348,.1125;-3.3074,.6575,1.4664;-4.5267,-1.0162,-.8603;-3.98,-1.6086,.8226; 0.000000 2.443236 0.000000 1.569883 1.546723 0.000000 1.099420 3.234898 2.238548 0.000000 1.100850 3.172355 2.217676 1.778765 0.000000 2.235129 2.207146 1.100474 2.416700 2.987405 0.000000 2.219279 2.194065 1.100588 2.966868 2.363800 1.772769 0.000000 2.389976 1.548280 2.396116 3.366260 2.801254 3.360630 2.849347 0.000000 3.404009 2.225452 3.406983 4.298328 3.827264 4.285610 3.873480 1.099435 0.000000 2.642661 2.226223 2.662466 3.728282 2.616819 3.747298 2.692256 1.100334 1.792734 0.000000 2.978329 1.543349 2.513770 3.370930 3.975094 2.694443 3.475634 2.390696 2.661068 3.402269 0.000000 3.977610 2.190479 3.480569 4.429963 4.911829 3.699178 4.330331 2.810514 2.644433 3.842075 1.101886 0.000000 3.376581 2.208904 2.721512 3.501684 4.436421 2.436029 3.701084 3.368067 3.746368 4.294712 1.100143 1.774780 0.000000 3.428764 1.099756 2.228436 4.235503 4.027527 2.720812 2.483675 2.263403 2.679641 2.682851 2.226961 2.497452 2.705343 0.000000 1.509442 2.192591 2.362710 2.185092 2.176436 3.125989 3.136974 1.517709 2.218868 2.206706 2.367939 3.109799 3.160910 3.248886 0.000000 2.515381 2.442336 2.949450 2.714581 3.475373 3.293031 3.970351 2.411109 2.694230 3.416359 1.569135 2.210448 2.236350 3.434788 1.519738 0.000000 2.646127 3.172207 3.241512 2.376287 3.649332 3.296938 4.314151 3.351184 3.771219 4.261382 2.218934 2.980990 2.392356 4.178812 2.167120 1.101338 0.000000 3.866217 3.572921 4.384856 4.075178 4.676662 4.789044 5.342082 3.158428 2.899503 4.165380 2.574408 2.569867 3.310284 4.405257 2.545406 1.524273 2.148362 0.000000 4.392123 4.790353 5.325311 4.423718 5.011704 5.767642 6.244295 4.090744 3.893054 4.914744 3.956041 4.088965 4.615882 5.722125 3.157385 2.560875 2.770796 1.526230 0.000000 5.785976 5.918579 6.658538 5.921359 6.316136 7.172447 7.522913 5.059641 4.569156 5.817912 5.104018 4.960309 5.839354 6.730061 4.430559 3.907708 4.256840 2.542767 1.543349 0.000000 6.656827 6.330174 7.274452 6.796372 7.330956 7.682058 8.191327 5.704064 5.065576 6.582230 5.297455 4.885784 5.937255 7.000556 5.268408 4.417680 4.788228 2.904904 2.536524 1.490505 0.000000 4.664733 4.085909 4.975257 4.760023 5.577942 5.190842 5.986443 3.990951 3.670553 5.056933 2.780838 2.522187 3.266555 4.790408 3.479099 2.156670 2.520936 1.104014 2.165170 2.881513 2.695874 0.000000 4.211920 3.498683 4.579109 4.669966 4.902889 5.149328 5.405591 2.835061 2.219231 3.780967 2.789669 2.499229 3.729403 4.165842 2.748342 2.155614 3.062156 1.107365 2.156652 2.650554 2.917759 1.759295 0.000000 4.695187 5.325167 5.671737 4.463355 5.380410 5.935309 6.657823 4.850695 4.797766 5.702927 4.328698 4.565106 4.757161 6.299389 3.710239 2.910841 2.689862 2.160512 1.104237 2.183192 2.937865 2.435261 3.060607 0.000000 3.883333 4.711583 5.041859 3.962446 4.304014 5.605557 5.856360 3.796357 3.763541 4.433311 4.198285 4.520023 4.923909 5.704301 2.742309 2.702128 2.924580 2.163459 1.102742 2.173036 3.460187 3.069233 2.610114 1.767878 0.000000 6.410129 6.842772 7.437619 6.426274 6.864554 7.928158 8.299490 5.949333 5.543929 6.641677 6.036620 5.981502 6.710406 7.711676 5.165834 4.718907 4.889635 3.477412 2.169525 1.104544 2.140931 3.786814 3.717135 2.420644 2.564502 0.000000 5.826141 5.862694 6.679518 6.141271 6.222427 7.337393 7.430719 4.786613 4.177856 5.405745 5.293900 5.107613 6.171966 6.607714 4.402139 4.189285 4.746002 2.908924 2.160578 1.103257 2.126031 3.458704 2.618624 3.062044 2.391425 1.768439 0.000000 7.153699 6.881810 7.753988 7.148247 7.907506 8.025356 8.737827 6.437520 5.886515 7.379827 5.679285 5.288864 6.145026 7.567486 5.867307 4.822756 4.986355 3.401901 3.019201 2.253122 1.095627 2.910010 3.673464 3.027776 4.040443 2.575869 3.114694 0.000000 6.958579 6.269922 7.395956 7.238471 7.632203 7.849867 8.257315 5.653145 4.855229 6.514115 5.309372 4.704589 6.014097 6.793707 5.506988 4.695454 5.251430 3.195147 3.239891 2.258504 1.087006 2.940635 2.861410 3.822717 4.097453 3.049490 2.449902 1.866032 0.000000 2.7233193 0.5574488 0.5282904 Grimme-D2 -0.0225278618 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1418,1.4413,-.3157;2.2483,-.9246,.4112;3.0892,.1787,-.2944;2.0025,1.8431,-1.3294;2.5364,2.2463,.3236;3.3947,-.1258,-1.3075;4.0078,.3821,.2768;1.4111,-.0738,1.3867;.6339,-.6507,1.9114;2.0111,.4776,2.1263;1.1222,-1.4191,-.5318;.5584,-2.2486,-.0671;1.4993,-1.7841,-1.5001;2.8627,-1.7294,.8434;.8945,.7887,.2437;.2937,-.128,-.6971;.2061,.2471,-1.7253;-1.6054,-.4976,-.2715;-2.164,.9335,-.2951;-3.5153,.6777,.3763;-3.5082,-.8047,.0831;-1.6032,-1.1533,-1.1436;-1.3108,-.9327,.6859;-2.2758,1.2697,-1.3382;-1.4926,1.6448,.2151;-4.3687,1.2443,-.0284;-3.4653,.8737,1.4582;-3.9643,-1.1136,-.8649;-3.6809,-1.5235,.892; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1418,1.4413,-.3157;2.2483,-.9246,.4112;3.0892,.1787,-.2944;2.0025,1.8431,-1.3294;2.5364,2.2463,.3236;3.3947,-.1258,-1.3075;4.0078,.3821,.2768;1.4111,-.0738,1.3867;.6339,-.6507,1.9114;2.0111,.4776,2.1264;1.1222,-1.4191,-.5318;.5584,-2.2486,-.0671;1.4993,-1.7841,-1.5001;2.8627,-1.7294,.8434;.8945,.7887,.2437;.2937,-.128,-.6971;.2061,.2471,-1.7253;-1.6054,-.4976,-.2715;-2.164,.9335,-.2951;-3.5153,.6777,.3763;-3.5082,-.8047,.0831;-1.6032,-1.1533,-1.1436;-1.3107,-.9327,.6859;-2.2758,1.2697,-1.3382;-1.4926,1.6448,.2151;-4.3687,1.2443,-.0284;-3.4653,.8737,1.4582;-3.9643,-1.1135,-.8649;-3.6809,-1.5235,.892; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225273848 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1254,1.4356,-.3195;2.2324,-.9317,.4078;3.0729,.1721,-.298;1.9872,1.8368,-1.3336;2.5206,2.2406,.3195;3.3784,-.1322,-1.3113;3.9915,.3753,.2733;1.3952,-.0812,1.3823;.6178,-.6575,1.9077;1.9944,.4712,2.1219;1.105,-1.4265,-.5348;.5415,-2.257,-.0708;1.4804,-1.7899,-1.5045;2.8477,-1.7368,.8391;.8774,.7798,.2378;.2923,-.1305,-.7019;.1846,.241,-1.7288;-1.6519,-.513,-.2693;-2.1803,.9287,-.2988;-3.5319,.6729,.3726;-3.5096,-.8111,.0763;-1.5932,-1.1525,-1.153;-1.3079,-.9335,.6789;-2.2918,1.2635,-1.3424;-1.5053,1.6377,.2096;-4.3871,1.2379,-.0303;-3.4817,.8678,1.4548;-3.9812,-1.1179,-.8661;-3.6982,-1.5273,.8858; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225236878 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1252,1.4368,-.3195;2.2328,-.932,.4082;3.0728,.1723,-.2979;1.9882,1.8373,-1.334;2.5208,2.2418,.3193;3.3782,-.1318,-1.3113;3.9914,.3753,.2736;1.3954,-.0817,1.3817;.6178,-.6575,1.9078;1.9938,.4717,2.1212;1.104,-1.4271,-.5338;.5408,-2.2587,-.0708;1.4774,-1.7887,-1.5051;2.8489,-1.7373,.8384;.8765,.7775,.2356;.3074,-.1259,-.7029;.1792,.2417,-1.7282;-1.6823,-.5215,-.2634;-2.1802,.9305,-.2987;-3.5323,.6748,.3728;-3.4952,-.8107,.0734;-1.5684,-1.1428,-1.1562;-1.2903,-.9258,.6742;-2.2917,1.2643,-1.3427;-1.5022,1.6374,.208;-4.3891,1.2381,-.0288;-3.4821,.8687,1.4551;-3.9814,-1.1154,-.8634;-3.6986,-1.5244,.8831; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225175968 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1251,1.4383,-.3195;2.2332,-.9325,.4086;3.0727,.1727,-.2977;1.9894,1.8379,-1.3345;2.521,2.2432,.319;3.378,-.1312,-1.3113;3.9913,.3754,.2738;1.3957,-.0824,1.3809;.618,-.6574,1.9078;1.9933,.4722,2.1203;1.1029,-1.4279,-.5328;.54,-2.2603,-.0708;1.4742,-1.7875,-1.5057;2.8503,-1.7379,.8377;.8759,.7751,.2333;.3228,-.1212,-.7039;.1745,.2425,-1.7274;-1.713,-.5301,-.2577;-2.18,.9322,-.2988;-3.5328,.6766,.373;-3.481,-.8104,.0706;-1.547,-1.1313,-1.1561;-1.2764,-.9167,.6678;-2.2917,1.2652,-1.343;-1.4995,1.6363,.2066;-4.3911,1.2377,-.0276;-3.4824,.8697,1.4555;-3.9804,-1.1129,-.8609;-3.6978,-1.5215,.8801; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225104876 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.125,1.44,-.3195;2.2337,-.933,.4091;3.0725,.1731,-.2974;1.9906,1.8387,-1.335;2.5211,2.2449,.3189;3.3778,-.1304,-1.3113;3.9912,.3754,.2741;1.3961,-.0831,1.3802;.6182,-.6573,1.9077;1.9928,.4728,2.1194;1.1018,-1.4288,-.5316;.5388,-2.2616,-.0706;1.4709,-1.7867,-1.5062;2.8519,-1.7384,.8372;.8758,.7729,.2312;.3382,-.1167,-.7054;.1712,.2435,-1.7268;-1.7439,-.5386,-.2519;-2.1799,.9338,-.2989;-3.5333,.6784,.3733;-3.4668,-.81,.0678;-1.5298,-1.1195,-1.154;-1.2667,-.9069,.6612;-2.2917,1.2662,-1.3433;-1.4969,1.6346,.2055;-4.3935,1.2366,-.0267;-3.4828,.8707,1.456;-3.9781,-1.1102,-.8586;-3.6957,-1.519,.8767; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225032441 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.125,1.442,-.3194;2.2343,-.9338,.4096;3.0724,.1736,-.2972;1.9918,1.8397,-1.3354;2.5212,2.2469,.319;3.3775,-.1294,-1.3113;3.9911,.3755,.2745;1.3966,-.084,1.3793;.6183,-.6571,1.9074;1.9923,.4734,2.1183;1.1009,-1.4299,-.5303;.537,-2.2624,-.0702;1.4677,-1.7866,-1.5063;2.8537,-1.7388,.8367;.8764,.771,.2292;.3538,-.1123,-.7074;.1697,.2447,-1.7265;-1.7751,-.547,-.2462;-2.1801,.9352,-.2991;-3.5341,.6803,.3737;-3.4526,-.8096,.065;-1.5175,-1.1082,-1.1499;-1.2617,-.8969,.655;-2.2918,1.2674,-1.3436;-1.4942,1.6321,.2048;-4.3963,1.235,-.026;-3.4834,.8718,1.4565;-3.9748,-1.1074,-.8566;-3.6921,-1.517,.8729; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224964301 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1252,1.4444,-.3192;2.2351,-.9347,.4101;3.0723,.1743,-.2968;1.9931,1.841,-1.3357;2.5213,2.2494,.3191;3.3772,-.1281,-1.3112;3.9911,.3755,.2748;1.3973,-.0849,1.3785;.6184,-.6568,1.9068;1.992,.4738,2.1171;1.1001,-1.4312,-.529;.5344,-2.2626,-.0694;1.4646,-1.7874,-1.506;2.8559,-1.7392,.8365;.8777,.7693,.2275;.3696,-.1082,-.7102;.1703,.2461,-1.7269;-1.8064,-.5553,-.2406;-2.1806,.9365,-.2994;-3.5351,.6822,.3742;-3.4387,-.8092,.0623;-1.5106,-1.0983,-1.1442;-1.2619,-.8872,.6495;-2.292,1.269,-1.3438;-1.4913,1.6286,.2045;-4.3998,1.2327,-.0254;-3.4843,.8731,1.4571;-3.9704,-1.1044,-.855;-3.6871,-1.5157,.8687; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224897454 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1258,1.4474,-.3188;2.2362,-.9359,.4107;3.0723,.1752,-.2963;1.9946,1.8428,-1.3359;2.5216,2.2525,.3195;3.3768,-.1264,-1.3112;3.9913,.3756,.2753;1.3982,-.086,1.3776;.6183,-.6565,1.9058;1.9919,.474,2.116;1.0995,-1.4327,-.5276;.5307,-2.2618,-.068;1.4617,-1.7898,-1.5052;2.8586,-1.7395,.8365;.88,.7678,.2259;.3858,-.1044,-.7139;.1737,.2478,-1.7284;-1.8377,-.5633,-.2352;-2.1816,.9376,-.2998;-3.5366,.6844,.3749;-3.4257,-.8088,.0599;-1.5096,-1.0909,-1.137;-1.2677,-.878,.6455;-2.2922,1.2709,-1.344;-1.4881,1.6239,.2047;-4.4041,1.2298,-.0249;-3.4857,.8748,1.4578;-3.9653,-1.1014,-.8539;-3.6807,-1.5154,.8641; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224816412 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.127,1.4513,-.3181;2.2378,-.9374,.4114;3.0726,.1764,-.2957;1.9966,1.8453,-1.3358;2.5223,2.2565,.3202;3.3763,-.1239,-1.3112;3.992,.3756,.2758;1.3995,-.0874,1.3766;.618,-.6561,1.9042;1.9921,.4737,2.115;1.0992,-1.4347,-.526;.5256,-2.2598,-.0654;1.459,-1.7946,-1.5034;2.8621,-1.7399,.8367;.8835,.7664,.2241;.4034,-.1005,-.7188;.1812,.2499,-1.7315;-1.8685,-.5708,-.2301;-2.1835,.9383,-.3004;-3.5391,.6866,.376;-3.4153,-.8084,.0579;-1.5145,-1.0872,-1.1284;-1.2794,-.87,.6435;-2.2928,1.2733,-1.3442;-1.4847,1.6172,.2055;-4.4097,1.2265,-.0243;-3.4879,.877,1.4588;-3.9606,-1.098,-.8533;-3.6737,-1.5167,.8593; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224674994 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1293,1.4566,-.3167;2.2401,-.9394,.4123;3.0734,.1784,-.2947;1.9998,1.8492,-1.335;2.5239,2.2621,.3219;3.3759,-.12,-1.3112;3.9935,.3756,.2764;1.4013,-.0891,1.3753;.6175,-.6556,1.9016;1.9928,.4727,2.1142;1.0993,-1.4374,-.524;.5185,-2.2556,-.0605;1.4565,-1.8036,-1.5001;2.8672,-1.7402,.8372;.8889,.7648,.2216;.4232,-.0965,-.7255;.196,.2525,-1.7372;-1.8971,-.5775,-.2256;-2.1869,.9383,-.3011;-3.5432,.689,.3775;-3.4107,-.8081,.057;-1.5248,-1.0889,-1.1191;-1.2965,-.8633,.6444;-2.2941,1.2763,-1.3441;-1.4817,1.6082,.2069;-4.417,1.2231,-.0232;-3.4916,.88,1.4602;-3.9588,-1.0944,-.8532;-3.6687,-1.5201,.8548; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224398719 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1335,1.4634,-.3143;2.2436,-.9418,.413;3.0754,.1812,-.2932;2.0054,1.8555,-1.333;2.5265,2.2689,.3255;3.3759,-.1142,-1.3113;3.9966,.3752,.2772;1.404,-.0911,1.3738;.6168,-.6552,1.8975;1.994,.4707,2.1137;1.1003,-1.4409,-.5217;.5095,-2.2483,-.0519;1.4544,-1.8189,-1.4945;2.8741,-1.7402,.8379;.8968,.7631,.2179;.4443,-.0928,-.7344;.2202,.2555,-1.7467;-1.9195,-.5825,-.2227;-2.1925,.937,-.302;-3.5497,.6912,.3798;-3.4164,-.808,.0579;-1.5364,-1.0959,-1.1108;-1.3147,-.8584,.6479;-2.2973,1.2793,-1.3438;-1.481,1.5977,.2088;-4.4258,1.2216,-.0211;-3.4972,.8839,1.4621;-3.9652,-1.0901,-.8529;-3.672,-1.5246,.852; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0223988929 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1395,1.4705,-.3109;2.2481,-.9439,.4136;3.079,.1846,-.2913;2.0138,1.8634,-1.3296;2.5297,2.275,.332;3.3768,-.1074,-1.3112;4.0018,.3746,.2782;1.4069,-.0929,1.372;.6165,-.655,1.8927;1.9951,.4685,2.1136;1.1021,-1.4444,-.5195;.502,-2.2396,-.041;1.453,-1.8366,-1.4878;2.8813,-1.7402,.8387;.9058,.7609,.2126;.4636,-.09,-.7436;.2488,.2581,-1.7583;-1.936,-.5864,-.2207;-2.1999,.9345,-.3025;-3.558,.6931,.3822;-3.4288,-.8078,.0598;-1.5453,-1.1029,-1.1056;-1.3302,-.8572,.6517;-2.303,1.28,-1.3433;-1.4846,1.5894,.2095;-4.434,1.2237,-.0182;-3.5037,.8872,1.4642;-3.9794,-1.0859,-.8515;-3.6861,-1.5264,.852; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0223478841 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1468,1.4771,-.3066;2.2532,-.9453,.4138;3.0841,.188,-.2891;2.0246,1.8724,-1.3247;2.5335,2.2793,.3411;3.3792,-.1006,-1.3108;4.0083,.3739,.2795;1.4099,-.0943,1.3698;.6165,-.655,1.8874;1.9958,.467,2.1133;1.105,-1.4474,-.5175;.4971,-2.2307,-.0299;1.4532,-1.8538,-1.4808;2.8882,-1.7397,.84;.9154,.759,.2066;.48,-.0886,-.7532;.2786,.2596,-1.7709;-1.9506,-.5903,-.2189;-2.2085,.9316,-.3025;-3.5671,.695,.3845;-3.4428,-.8069,.0617;-1.5618,-1.1103,-1.1005;-1.3468,-.8605,.6556;-2.3107,1.2779,-1.343;-1.4908,1.5838,.2093;-4.4418,1.2282,-.0151;-3.5105,.8894,1.4663;-3.995,-1.0821,-.8496;-3.7024,-1.5255,.8533; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0222933551 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1553,1.4826,-.3017;2.2588,-.9462,.4139;3.0902,.191,-.2868;2.0385,1.883,-1.3186;2.538,2.2822,.352;3.3829,-.0934,-1.3103;4.0156,.373,.2813;1.4127,-.0951,1.3674;.6166,-.6549,1.8814;1.996,.4665,2.1126;1.1089,-1.4503,-.516;.4925,-2.2213,-.0183;1.4527,-1.8726,-1.4739;2.8959,-1.7386,.8414;.925,.7583,.2011;.4936,-.0886,-.7633;.304,.2596,-1.7834;-1.9655,-.5942,-.217;-2.2175,.928,-.3024;-3.5768,.6967,.387;-3.4583,-.8059,.0641;-1.5554,-1.11,-1.1008;-1.3527,-.8582,.656;-2.3206,1.2748,-1.3427;-1.4955,1.5772,.2077;-4.4516,1.2321,-.0108;-3.5187,.8919,1.4688;-4.0111,-1.0767,-.8473;-3.7205,-1.5238,.8543; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0222235858 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1634,1.4866,-.2968;2.2641,-.946,.4136;3.0968,.1936,-.2848;2.0529,1.8943,-1.3111;2.5428,2.2798,.3665;3.3887,-.0877,-1.3093;4.0236,.3722,.2826;1.4151,-.0951,1.3649;.617,-.6554,1.8749;1.9961,.4658,2.1127;1.1138,-1.4515,-.5156;.493,-2.2106,-.0081;1.4592,-1.8894,-1.4658;2.9008,-1.7366,.8443;.9323,.7572,.1946;.5041,-.0889,-.771;.3333,.257,-1.7962;-1.9749,-.5974,-.2157;-2.226,.9258,-.3016;-3.5847,.6986,.3889;-3.4701,-.8051,.0652;-1.6087,-1.1252,-1.0898;-1.3869,-.8733,.663;-2.3312,1.269,-1.3427;-1.5046,1.576,.2069;-4.4568,1.239,-.0079;-3.5255,.8915,1.4709;-4.0321,-1.074,-.8449;-3.7455,-1.5209,.8575; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0221800401 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1721,1.4905,-.292;2.27,-.9458,.4139;3.1038,.1958,-.2826;2.068,1.9045,-1.3047;2.547,2.2796,.3789;3.3941,-.0829,-1.3083;4.0309,.3716,.2851;1.4175,-.0951,1.3618;.6176,-.6551,1.8692;1.9947,.4675,2.111;1.1187,-1.4536,-.5143;.4944,-2.2071,-.0019;1.4602,-1.8981,-1.4624;2.9072,-1.7356,.8458;.9399,.7557,.188;.5152,-.0883,-.7785;.3481,.256,-1.8042;-1.9913,-.6024,-.2132;-2.2343,.9219,-.3013;-3.5938,.7004,.3912;-3.4872,-.8028,.0676;-1.5878,-1.1236,-1.0951;-1.3811,-.8707,.6612;-2.3396,1.2647,-1.3427;-1.5085,1.5706,.204;-4.4643,1.2442,-.0043;-3.5318,.8933,1.4732;-4.0409,-1.0696,-.844;-3.755,-1.5182,.8576; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0221127270 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1824,1.4943,-.2864;2.2764,-.9456,.4143;3.112,.1979,-.2793;2.0846,1.9138,-1.2975;2.5523,2.2795,.3913;3.4009,-.0779,-1.3061;4.0394,.3704,.2888;1.4199,-.0947,1.3584;.6178,-.654,1.8627;1.9933,.4695,2.1092;1.1251,-1.4555,-.5141;.4966,-2.2024,.0031;1.4641,-1.9087,-1.4589;2.9136,-1.7342,.8488;.949,.7557,.1816;.5256,-.0901,-.788;.3636,.2534,-1.815;-2.0041,-.6053,-.2115;-2.245,.9181,-.3008;-3.6047,.7025,.394;-3.5021,-.802,.0697;-1.6023,-1.1248,-1.0907;-1.3962,-.8718,.6627;-2.3509,1.2602,-1.3424;-1.5148,1.5647,.2016;-4.4749,1.2483,-.0001;-3.5403,.8955,1.4758;-4.0611,-1.0639,-.842;-3.7793,-1.5166,.8596; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0220488715 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1925,1.4973,-.2818;2.2829,-.9452,.4149;3.121,.1998,-.2758;2.1008,1.9215,-1.2914;2.5572,2.2781,.4034;3.4092,-.0743,-1.3033;4.0483,.3695,.293;1.4226,-.0941,1.3547;.6183,-.6531,1.8561;1.9924,.471,2.1077;1.1323,-1.4564,-.5146;.5016,-2.1995,.0049;1.4725,-1.9145,-1.4565;2.9184,-1.7333,.8525;.9572,.7537,.1732;.5363,-.0895,-.7943;.3763,.2501,-1.8226;-2.0192,-.6093,-.2089;-2.2554,.9152,-.3001;-3.615,.7044,.3963;-3.5187,-.8003,.0717;-1.6178,-1.1297,-1.0873;-1.4123,-.8764,.6657;-2.3617,1.2554,-1.3423;-1.5241,1.5618,.2;-4.4824,1.2542,.003;-3.5479,.8961,1.4782;-4.0728,-1.0621,-.8414;-3.7924,-1.5151,.8608; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0219728947 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2029,1.4998,-.2774;2.2891,-.9446,.4155;3.1297,.2011,-.2723;2.1187,1.9306,-1.2849;2.5637,2.276,.415;3.419,-.0706,-1.3;4.0567,.3686,.298;1.4253,-.0932,1.3515;.6183,-.6518,1.8486;1.9917,.4723,2.1066;1.1403,-1.4574,-.5157;.5069,-2.1966,.0067;1.482,-1.9219,-1.4542;2.9237,-1.7317,.8565;.9661,.7552,.1687;.5448,-.092,-.8039;.3923,.2469,-1.8329;-2.0341,-.6127,-.2069;-2.2661,.9122,-.2996;-3.6255,.7062,.3988;-3.5329,-.7993,.0738;-1.6319,-1.1356,-1.0841;-1.4238,-.8787,.6684;-2.374,1.2505,-1.3421;-1.5327,1.5585,.1982;-4.4923,1.2591,.0072;-3.5567,.8975,1.4807;-4.0956,-1.0566,-.8382;-3.8198,-1.5117,.8635; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0219069993 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2127,1.5021,-.274;2.2957,-.9443,.4164;3.1386,.2024,-.2683;2.1368,1.9377,-1.2801;2.5683,2.2746,.4254;3.4294,-.0674,-1.2961;4.0646,.368,.3043;1.4275,-.0926,1.3477;.6183,-.6506,1.8418;1.9897,.4752,2.1044;1.1479,-1.4583,-.5166;.5125,-2.1955,.0059;1.4895,-1.9248,-1.4538;2.9298,-1.7306,.8598;.9734,.7522,.1589;.556,-.0899,-.8076;.4042,.245,-1.8392;-2.0467,-.6157,-.2045;-2.2766,.9089,-.2991;-3.6362,.7078,.4014;-3.5508,-.7975,.0763;-1.6436,-1.1382,-1.0822;-1.4455,-.8844,.6706;-2.3858,1.2462,-1.3418;-1.5399,1.5537,.1964;-4.5024,1.2626,.0112;-3.5657,.899,1.4832;-4.1056,-1.0528,-.8378;-3.8304,-1.511,.8636; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0218277352 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.223,1.5035,-.2704;2.3015,-.9434,.417;3.1477,.2031,-.2643;2.156,1.9451,-1.2743;2.5753,2.271,.4363;3.4429,-.0652,-1.2911;4.0724,.3672,.3116;1.4301,-.0913,1.3449;.6182,-.6492,1.8342;1.9888,.4764,2.1039;1.1563,-1.4584,-.519;.521,-2.1945,.0045;1.5034,-1.9286,-1.4527;2.9334,-1.729,.8644;.9818,.7554,.1567;.5614,-.094,-.8183;.422,.2416,-1.8498;-2.0628,-.6197,-.2021;-2.287,.9064,-.2984;-3.6463,.7097,.4039;-3.5626,-.7964,.0778;-1.6631,-1.1465,-1.0766;-1.4468,-.8844,.6756;-2.3999,1.2395,-1.342;-1.5508,1.5526,.1934;-4.5108,1.2687,.0154;-3.5749,.8995,1.486;-4.1264,-1.0484,-.835;-3.8559,-1.5076,.8664; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0217586205 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.232,1.5051,-.2679;2.3074,-.943,.418;3.1561,.204,-.26;2.1711,1.9498,-1.2706;2.5805,2.2695,.4434;3.4545,-.0636,-1.2862;4.0783,.3674,.3195;1.4317,-.0906,1.3413;.6178,-.648,1.8278;1.987,.4779,2.1024;1.1646,-1.459,-.5207;.5273,-2.1951,.001;1.5136,-1.9288,-1.4536;2.9376,-1.7284,.8682;.9884,.752,.1466;.573,-.0906,-.8203;.4331,.2402,-1.8552;-2.0736,-.622,-.1998;-2.2974,.9032,-.2983;-3.656,.7108,.4066;-3.5798,-.7953,.0809;-1.6686,-1.1473,-1.0779;-1.4758,-.8932,.6747;-2.4117,1.235,-1.3422;-1.5568,1.5494,.1901;-4.5194,1.2724,.0196;-3.5815,.9002,1.4885;-4.1423,-1.0439,-.8323;-3.8781,-1.5043,.8684; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0216888766 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2422,1.5062,-.2654;2.3134,-.9425,.4192;3.1656,.2047,-.2548;2.1869,1.9525,-1.2678;2.5857,2.2702,.449;3.467,-.0616,-1.2803;4.0858,.3671,.3284;1.434,-.0895,1.3384;.6177,-.6464,1.8215;1.9856,.4799,2.1013;1.1732,-1.4589,-.5235;.534,-2.1944,-.0028;1.5242,-1.9303,-1.4551;2.9422,-1.7276,.8722;.9967,.7544,.1436;.5796,-.0936,-.8301;.4466,.2398,-1.8639;-2.0887,-.626,-.1978;-2.3079,.9001,-.2976;-3.6667,.7129,.4095;-3.5951,-.7931,.0827;-1.6898,-1.154,-1.0709;-1.4767,-.8907,.6809;-2.4232,1.2304,-1.3418;-1.5635,1.5436,.188;-4.5299,1.2764,.0244;-3.5897,.9017,1.4914;-4.1527,-1.0403,-.8324;-3.8814,-1.5047,.8682; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0216074817 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2519,1.5069,-.2638;2.319,-.9419,.4204;3.1749,.205,-.2493;2.2027,1.9539,-1.2662;2.5912,2.2692,.4541;3.4814,-.0614,-1.2733;4.0924,.3668,.3383;1.4358,-.0887,1.3351;.6172,-.6449,1.8147;1.9839,.4813,2.1002;1.1823,-1.4585,-.5265;.5431,-2.1955,-.0091;1.5378,-1.9282,-1.4571;2.9447,-1.7274,.8768;1.0043,.7528,.1357;.5891,-.0917,-.8339;.4571,.238,-1.8694;-2.1044,-.6283,-.1948;-2.3192,.898,-.2973;-3.6769,.714,.4121;-3.6067,-.7932,.0852;-1.6966,-1.1553,-1.0706;-1.4974,-.8959,.6802;-2.436,1.2261,-1.342;-1.5747,1.5423,.1854;-4.5383,1.281,.0284;-3.5975,.9022,1.4939;-4.1726,-1.037,-.8288;-3.9159,-1.5018,.8727; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0215363901 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2617,1.5078,-.2624;2.3249,-.9417,.4217;3.184,.2053,-.244;2.2162,1.9553,-1.2647;2.598,2.2701,.4568;3.4944,-.0608,-1.2668;4.0984,.3672,.3479;1.4379,-.0879,1.3322;.6166,-.6435,1.8081;1.9831,.4817,2.0997;1.1919,-1.4585,-.5296;.5497,-2.1954,-.0138;1.5501,-1.929,-1.459;2.9484,-1.7272,.881;1.0123,.7544,.1317;.5978,-.0928,-.8414;.4681,.2374,-1.8771;-2.1149,-.6309,-.1933;-2.3303,.8949,-.2966;-3.688,.7153,.4149;-3.6268,-.7913,.0881;-1.7114,-1.1593,-1.0671;-1.5092,-.8969,.6839;-2.4476,1.2224,-1.3415;-1.5811,1.538,.1837;-4.5484,1.2843,.0322;-3.6058,.903,1.4966;-4.1853,-1.0351,-.8275;-3.9184,-1.5011,.8732; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0214527203 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2717,1.5082,-.2613;2.3307,-.9413,.4231;3.1938,.2055,-.2379;2.2336,1.9565,-1.2638;2.6032,2.2696,.4615;3.5104,-.0602,-1.259;4.105,.3669,.3596;1.4397,-.0872,1.3288;.6159,-.6424,1.8006;1.9807,.4832,2.0987;1.2006,-1.4579,-.5327;.5584,-2.1958,-.0201;1.5627,-1.9272,-1.4611;2.9518,-1.727,.8853;1.0198,.7528,.1242;.607,-.0912,-.8465;.4818,.237,-1.8831;-2.1331,-.6337,-.1902;-2.3421,.8932,-.296;-3.699,.7167,.4175;-3.6356,-.7908,.09;-1.7279,-1.1636,-1.0622;-1.5206,-.8969,.6868;-2.4615,1.2184,-1.3413;-1.5923,1.5358,.1817;-4.5592,1.2874,.0364;-3.6156,.9038,1.4992;-4.2019,-1.032,-.824;-3.9425,-1.4989,.8771; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225252405 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1258,1.4333,-.3194;2.2319,-.9311,.4071;3.0732,.1716,-.2983;1.9854,1.8358,-1.3327;2.5199,2.2384,.3201;3.3786,-.1331,-1.3112;3.9917,.3752,.2728;1.3948,-.0802,1.3835;.6177,-.6575,1.9076;1.9954,.4703,2.1232;1.107,-1.4254,-.5365;.543,-2.2538,-.0709;1.4859,-1.7919,-1.5033;2.8454,-1.7357,.8402;.8793,.784,.242;.2627,-.1391,-.6999;.1952,.2395,-1.7294;-1.5912,-.4958,-.2812;-2.18,.9247,-.299;-3.531,.6689,.3723;-3.5391,-.8119,.0823;-1.6455,-1.1677,-1.1418;-1.346,-.9456,.6853;-2.2921,1.2623,-1.3416;-1.5122,1.6381,.2129;-4.3827,1.237,-.034;-3.4811,.866,1.454;-3.9797,-1.1228,-.8714;-3.696,-1.5333,.8907; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225195905 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.126,1.4321,-.3195;2.2316,-.9307,.4067;3.0733,.1714,-.2985;1.9846,1.8353,-1.3323;2.5194,2.2372,.3204;3.3788,-.1335,-1.3112;3.9919,.3751,.2726;1.3946,-.0797,1.3841;.6178,-.6574,1.9076;1.996,.4699,2.1239;1.1078,-1.4249,-.5373;.5439,-2.2524,-.071;1.4883,-1.7927,-1.5028;2.8443,-1.7353,.8407;.8801,.786,.2439;.2481,-.1433,-.6987;.1998,.2386,-1.7292;-1.5609,-.4872,-.2872;-2.1796,.9226,-.2992;-3.5305,.6666,.3722;-3.5542,-.8124,.0854;-1.671,-1.1728,-1.1342;-1.3648,-.9498,.6866;-2.2924,1.2618,-1.3412;-1.5161,1.6385,.2145;-4.3802,1.2366,-.0362;-3.4808,.8651,1.4536;-3.9788,-1.1254,-.8739;-3.6949,-1.5364,.893; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225124477 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1261,1.4309,-.3195;2.2313,-.9303,.4064;3.0735,.1712,-.2986;1.9838,1.8349,-1.332;2.5188,2.2361,.3206;3.3789,-.1339,-1.3112;3.9921,.375,.2724;1.3944,-.0792,1.3847;.6177,-.6572,1.9075;1.9966,.4694,2.1245;1.1085,-1.4244,-.538;.5452,-2.2513,-.0711;1.4903,-1.793,-1.5026;2.843,-1.735,.8409;.8806,.7877,.2458;.2337,-.1472,-.6973;.2029,.2373,-1.7283;-1.5306,-.4785,-.2934;-2.1786,.9203,-.2994;-3.5298,.6641,.372;-3.5698,-.8131,.0886;-1.694,-1.1741,-1.1244;-1.3816,-.9511,.6852;-2.2927,1.2617,-1.3408;-1.5206,1.6396,.216;-4.377,1.2364,-.0385;-3.4804,.8641,1.4531;-3.9781,-1.1281,-.8763;-3.694,-1.5396,.8954; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225058073 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1261,1.4295,-.3197;2.2309,-.9298,.406;3.0737,.1709,-.2987;1.9832,1.8344,-1.3317;2.518,2.2348,.3208;3.3791,-.1343,-1.3113;3.9923,.3749,.2721;1.3943,-.0787,1.3853;.6176,-.6571,1.9076;1.9972,.4689,2.1252;1.1089,-1.4239,-.5387;.5469,-2.2507,-.0712;1.4919,-1.7928,-1.5026;2.8416,-1.7349,.841;.8809,.7892,.2476;.2195,-.1509,-.6955;.2044,.2358,-1.7269;-1.5003,-.4697,-.2995;-2.1772,.918,-.2998;-3.5289,.6612,.3717;-3.5861,-.8138,.0919;-1.7134,-1.1726,-1.1139;-1.3952,-.9501,.6821;-2.2931,1.2618,-1.3403;-1.5257,1.6418,.2174;-4.3731,1.2366,-.041;-3.4799,.8631,1.4526;-3.9777,-1.1312,-.8786;-3.6935,-1.5429,.8978; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225014726 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1261,1.428,-.3199;2.2304,-.9291,.4056;3.074,.1706,-.2989;1.9825,1.8337,-1.3316;2.5171,2.2334,.321;3.3793,-.1348,-1.3113;3.9926,.3747,.2719;1.3942,-.0781,1.3859;.6175,-.6569,1.9077;1.9978,.4685,2.1259;1.1091,-1.4234,-.5394;.549,-2.2507,-.0713;1.4931,-1.7919,-1.5029;2.84,-1.7348,.8409;.8808,.7904,.2493;.2055,-.1544,-.6935;.2044,.234,-1.725;-1.4701,-.4606,-.3057;-2.1752,.9156,-.3003;-3.5277,.6578,.3713;-3.6031,-.8147,.0954;-1.7288,-1.1685,-1.1032;-1.4049,-.9468,.6777;-2.2936,1.2622,-1.3397;-1.5316,1.645,.2186;-4.3683,1.2373,-.0437;-3.4792,.8618,1.4518;-3.9778,-1.1346,-.8805;-3.6933,-1.5465,.9003; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225010474 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1259,1.4264,-.3203;2.2298,-.9283,.4052;3.0742,.1702,-.2991;1.9818,1.8329,-1.3315;2.516,2.2319,.321;3.3796,-.1354,-1.3114;3.9928,.3745,.2716;1.3941,-.0776,1.3866;.6175,-.6566,1.908;1.9985,.468,2.1267;1.109,-1.4228,-.54;.5514,-2.2512,-.0716;1.4937,-1.7903,-1.5036;2.8382,-1.7349,.8405;.8802,.7915,.2511;.1921,-.1576,-.6912;.2031,.2321,-1.7227;-1.4403,-.4514,-.3117;-2.1725,.9132,-.3009;-3.5261,.6541,.3707;-3.621,-.8158,.099;-1.7395,-1.1623,-1.093;-1.4102,-.9416,.6724;-2.294,1.2626,-1.3392;-1.538,1.6493,.2197;-4.3625,1.2384,-.0465;-3.4784,.8602,1.4509;-3.9784,-1.1385,-.8821;-3.6934,-1.5501,.9029; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225057512 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1256,1.4244,-.3208;2.2291,-.9274,.4047;3.0745,.1698,-.2993;1.9811,1.8319,-1.3316;2.5148,2.2301,.3209;3.3799,-.1362,-1.3115;3.9931,.3742,.2713;1.394,-.077,1.3872;.6176,-.6564,1.9086;1.9992,.4676,2.1274;1.1085,-1.4222,-.5406;.5541,-2.2524,-.072;1.4939,-1.7879,-1.5046;2.8362,-1.735,.8399;.8793,.7923,.2528;.1797,-.1604,-.6888;.2008,.2304,-1.7201;-1.4111,-.4419,-.3174;-2.1691,.9107,-.3016;-3.524,.6498,.37;-3.6402,-.8171,.1029;-1.7455,-1.1544,-1.0835;-1.4108,-.9345,.6667;-2.2944,1.2631,-1.3387;-1.5452,1.6546,.2206;-4.3555,1.2399,-.0496;-3.4771,.8581,1.4499;-3.9795,-1.143,-.8834;-3.6937,-1.554,.9056; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225164265 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1251,1.4223,-.3213;2.2281,-.9264,.4041;3.0748,.1692,-.2995;1.9801,1.8305,-1.3318;2.5135,2.2282,.3205;3.3802,-.1371,-1.3115;3.9933,.3739,.2711;1.3938,-.0764,1.388;.6179,-.6562,1.9094;1.9999,.4674,2.1281;1.1076,-1.4213,-.5412;.557,-2.254,-.0728;1.4934,-1.7845,-1.506;2.8338,-1.7352,.8391;.8781,.7931,.2545;.1689,-.1625,-.6865;.1982,.229,-1.7174;-1.383,-.432,-.3227;-2.1648,.9083,-.3025;-3.5214,.6448,.369;-3.661,-.8187,.1071;-1.7465,-1.1453,-1.0751;-1.4065,-.9257,.6612;-2.2945,1.2634,-1.3383;-1.5529,1.661,.2214;-4.347,1.2419,-.0528;-3.4753,.8554,1.4485;-3.9814,-1.1484,-.8843;-3.6942,-1.558,.9084; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225328699 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1243,1.4198,-.322;2.227,-.9253,.4034;3.075,.1685,-.2998;1.9789,1.8285,-1.3322;2.5121,2.2261,.3197;3.3806,-.1384,-1.3116;3.9933,.3736,.2709;1.3936,-.0757,1.3889;.6184,-.6561,1.9107;2.0006,.4672,2.1288;1.1063,-1.4203,-.5419;.5597,-2.2559,-.0741;1.4924,-1.7801,-1.5077;2.831,-1.7355,.838;.8765,.7937,.2563;.1611,-.1636,-.6845;.1962,.2284,-1.715;-1.3566,-.4219,-.3271;-2.1595,.9058,-.3036;-3.5179,.639,.3676;-3.6844,-.8206,.1116;-1.7431,-1.1357,-1.0677;-1.3975,-.9154,.6566;-2.2939,1.2633,-1.3382;-1.5612,1.6683,.2221;-4.3367,1.2444,-.0563;-3.4725,.8518,1.4468;-3.9846,-1.1548,-.8846;-3.695,-1.5623,.9115; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225540865 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1232,1.4171,-.3229;2.2256,-.9243,.4027;3.075,.1677,-.3002;1.977,1.8257,-1.333;2.5109,2.224,.3182;3.3811,-.14,-1.3117;3.9931,.3731,.2709;1.3933,-.075,1.3899;.6192,-.6561,1.9126;2.0015,.4673,2.1293;1.1047,-1.419,-.5427;.5616,-2.2575,-.0762;1.491,-1.7748,-1.5099;2.8279,-1.736,.8368;.875,.7944,.2583;.1576,-.1632,-.6833;.1964,.2294,-1.7134;-1.3334,-.4118,-.3303;-2.1531,.9034,-.3049;-3.5135,.6322,.3658;-3.7107,-.8231,.1165;-1.7359,-1.1266,-1.0611;-1.3846,-.9038,.6537;-2.2923,1.2623,-1.3386;-1.5696,1.6761,.2225;-4.3243,1.2477,-.0596;-3.4684,.8468,1.4447;-3.99,-1.1626,-.884;-3.6964,-1.5667,.9149; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225767783 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1221,1.4145,-.3237;2.2239,-.9234,.4021;3.0748,.1665,-.3007;1.9743,1.8221,-1.334;2.5105,2.2222,.3157;3.3814,-.142,-1.3117;3.9924,.3725,.2709;1.393,-.0743,1.391;.6201,-.6559,1.9149;2.0024,.4676,2.1297;1.1032,-1.4173,-.5437;.5617,-2.2579,-.0793;1.4897,-1.7694,-1.5121;2.8245,-1.7366,.8357;.8741,.7954,.2603;.1593,-.161,-.6833;.2004,.2325,-1.7129;-1.3146,-.4024,-.3317;-2.1463,.9009,-.3064;-3.5081,.6247,.3635;-3.7399,-.8259,.1218;-1.7274,-1.1196,-1.0548;-1.3696,-.892,.6534;-2.2893,1.2601,-1.3395;-1.5772,1.6833,.2226;-4.3103,1.2515,-.0623;-3.4623,.8404,1.4422;-3.9986,-1.1716,-.8823;-3.6988,-1.5709,.9183; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225983182 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1213,1.4124,-.3246;2.2223,-.9231,.4016;3.0743,.1651,-.3011;1.9712,1.818,-1.3353;2.5117,2.2214,.312;3.3816,-.1443,-1.3116;3.9914,.3717,.2711;1.3927,-.0735,1.3923;.6208,-.6553,1.9174;2.0037,.4678,2.1302;1.1023,-1.4152,-.5452;.5595,-2.2562,-.0832;1.4895,-1.765,-1.514;2.8215,-1.7373,.8349;.8744,.7969,.2625;.1645,-.1572,-.6845;.2076,.2378,-1.7135;-1.2998,-.3945,-.3316;-2.1396,.8981,-.3081;-3.5025,.6169,.3608;-3.7708,-.8287,.127;-1.7186,-1.1156,-1.0483;-1.3537,-.8807,.6557;-2.2849,1.2567,-1.3413;-1.583,1.6882,.2224;-4.2964,1.2554,-.0631;-3.4545,.8328,1.4395;-4.0113,-1.1805,-.8793;-3.7027,-1.5743,.9212; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0226161693 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1214,1.4111,-.3254;2.2207,-.9232,.4016;3.0737,.1634,-.3015;1.9683,1.8139,-1.3367;2.5149,2.2215,.3074;3.3815,-.1469,-1.3116;3.9904,.3704,.2712;1.3926,-.0728,1.3937;.621,-.654,1.9196;2.0053,.4675,2.1309;1.1022,-1.4126,-.547;.5557,-2.2527,-.0877;1.4906,-1.7618,-1.5155;2.8188,-1.7383,.8347;.876,.7989,.2646;.1711,-.1523,-.6864;.2157,.2446,-1.7145;-1.2874,-.3883,-.3306;-2.1338,.8948,-.3101;-3.4972,.609,.3581;-3.8026,-.8308,.132;-1.71,-1.1149,-1.0408;-1.3381,-.8703,.6599;-2.28,1.2523,-1.3436;-1.5875,1.691,.222;-4.2836,1.2596,-.062;-3.4452,.8242,1.4369;-4.0286,-1.1884,-.8756;-3.7081,-1.577,.9232; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0226285327 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1229,1.4106,-.3261;2.2194,-.9236,.4018;3.0733,.1615,-.3018;1.9665,1.8101,-1.3382;2.5201,2.2225,.3023;3.3812,-.1499,-1.3115;3.9898,.3683,.2711;1.393,-.072,1.3951;.6208,-.6519,1.9214;2.0075,.4665,2.132;1.1029,-1.4096,-.5494;.5514,-2.248,-.093;1.493,-1.7589,-1.5171;2.8165,-1.7396,.8347;.8789,.8017,.2667;.178,-.1466,-.6885;.2234,.2526,-1.7156;-1.2767,-.3841,-.329;-2.1292,.8903,-.3124;-3.4928,.6015,.3556;-3.8349,-.8321,.1366;-1.6998,-1.117,-1.0326;-1.3221,-.8607,.6649;-2.2755,1.2462,-1.3465;-1.5918,1.6917,.2208;-4.2722,1.2644,-.0586;-3.4349,.8147,1.4347;-4.0518,-1.1939,-.8712;-3.7166,-1.579,.9237; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0226260624 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1263,1.4108,-.3267;2.2186,-.9241,.4023;3.0737,.1595,-.3018;1.967,1.8071,-1.3396;2.5273,2.2237,.2978;3.3812,-.1533,-1.3112;3.9906,.3654,.2708;1.3941,-.0711,1.3963;.6205,-.6489,1.9228;2.0106,.4649,2.1335;1.1045,-1.406,-.5522;.5484,-2.2432,-.0996;1.4972,-1.7546,-1.5192;2.8141,-1.7412,.8349;.8829,.8052,.2687;.1849,-.1405,-.6904;.2298,.2606,-1.7163;-1.2675,-.3819,-.3267;-2.1263,.8843,-.3153;-3.4898,.5944,.3536;-3.8669,-.8322,.1404;-1.7011,-1.1239,-1.0208;-1.3113,-.8527,.6707;-2.2727,1.2377,-1.3502;-1.5982,1.6918,.2185;-4.2612,1.271,-.0541;-3.424,.8039,1.4331;-4.0818,-1.197,-.867;-3.7287,-1.5812,.9231; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0226320701 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1301,1.4112,-.3272;2.2179,-.9248,.403;3.0743,.1574,-.3015;1.9702,1.8047,-1.3412;2.5368,2.226,.2919;3.3809,-.1567,-1.3106;3.9914,.3618,.2711;1.3949,-.0699,1.3973;.6199,-.6454,1.9241;2.0129,.4645,2.1341;1.106,-1.4026,-.5549;.5421,-2.2379,-.1075;1.4998,-1.7506,-1.5214;2.8132,-1.7425,.8352;.8868,.8089,.2702;.1875,-.1361,-.6916;.2334,.2715,-1.717;-1.2596,-.3829,-.3241;-2.1265,.878,-.3183;-3.4893,.589,.3535;-3.8922,-.8306,.1422;-1.6465,-1.1243,-1.0204;-1.2753,-.8426,.6782;-2.2722,1.2239,-1.3561;-1.5968,1.6862,.2098;-4.258,1.2759,-.0405;-3.4124,.7931,1.4336;-4.1263,-1.1893,-.86;-3.7499,-1.579,.9185; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0226011208 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.135,1.4119,-.3273;2.2178,-.9248,.4034;3.0763,.1557,-.3007;1.9743,1.8027,-1.342;2.5447,2.226,.2897;3.3824,-.1604,-1.3096;3.9942,.3578,.2714;1.3967,-.0688,1.3979;.6195,-.6416,1.9244;2.0167,.4623,2.1358;1.1075,-1.3987,-.5578;.5428,-2.2351,-.1155;1.5057,-1.7424,-1.5245;2.8099,-1.7445,.8357;.8907,.812,.2712;.1953,-.1293,-.6926;.2352,.2773,-1.7159;-1.2531,-.383,-.3212;-2.1266,.8695,-.3227;-3.488,.5846,.3543;-3.9155,-.8289,.1429;-1.6862,-1.1505,-.9995;-1.2833,-.8389,.6848;-2.2772,1.2081,-1.3621;-1.607,1.6889,.2016;-4.2482,1.2866,-.0318;-3.3996,.78,1.4352;-4.1689,-1.1845,-.8579;-3.7652,-1.5852,.9163; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225732606 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1427,1.4119,-.3276;2.2194,-.9244,.4037;3.0808,.1535,-.3;1.9822,1.8035,-1.342;2.5527,2.2249,.2904;3.3866,-.1633,-1.3086;3.9991,.3548,.2719;1.3999,-.0666,1.3983;.621,-.6381,1.9236;2.0214,.4617,2.1368;1.1123,-1.3939,-.5616;.5481,-2.2333,-.1238;1.5135,-1.7338,-1.5282;2.8086,-1.746,.8364;.8967,.8161,.2715;.1967,-.126,-.6923;.2362,.2812,-1.7163;-1.2516,-.3851,-.3155;-2.1295,.8608,-.327;-3.4881,.5799,.3556;-3.9421,-.8263,.1426;-1.6702,-1.1447,-.9898;-1.2846,-.8369,.6949;-2.2851,1.19,-1.3688;-1.6176,1.6912,.1891;-4.2407,1.2944,-.0223;-3.3908,.769,1.4369;-4.2149,-1.1746,-.8593;-3.79,-1.5895,.9094; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225319472 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1487,1.4119,-.3273;2.2207,-.9242,.4041;3.0849,.152,-.2984;1.9911,1.8033,-1.3424;2.5614,2.2253,.2893;3.3914,-.1654,-1.3066;4.0028,.3516,.2747;1.4022,-.0649,1.3983;.6226,-.635,1.9242;2.0243,.4629,2.1364;1.1144,-1.39,-.5645;.5485,-2.2319,-.1335;1.5165,-1.7238,-1.5328;2.8087,-1.7471,.8362;.9006,.8193,.272;.1974,-.1226,-.6907;.2287,.2872,-1.7137;-1.243,-.3876,-.3126;-2.1346,.8529,-.3326;-3.49,.5749,.3584;-3.962,-.8213,.142;-1.667,-1.1644,-.9817;-1.2479,-.8257,.6943;-2.2932,1.1695,-1.3781;-1.6195,1.6849,.171;-4.2406,1.2977,-.0039;-3.3796,.7559,1.4402;-4.2743,-1.1517,-.8525;-3.8224,-1.5899,.9004; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0225045154 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1547,1.412,-.3275;2.2227,-.9235,.4039;3.0896,.1511,-.297;1.998,1.8028,-1.3429;2.5667,2.2249,.2897;3.3973,-.1667,-1.3046;4.0067,.3498,.2778;1.405,-.0632,1.398;.6245,-.6319,1.9238;2.028,.4637,2.1363;1.1177,-1.3862,-.5675;.552,-2.2295,-.1398;1.5215,-1.7169,-1.5361;2.808,-1.7481,.8362;.9047,.8216,.2714;.2022,-.1188,-.6924;.231,.2915,-1.7155;-1.2432,-.3904,-.3063;-2.1373,.8439,-.3367;-3.4894,.5721,.3621;-3.9834,-.818,.138;-1.6503,-1.1716,-.9626;-1.2755,-.8239,.717;-2.3043,1.1482,-1.3848;-1.6287,1.691,.1563;-4.2345,1.3085,.0106;-3.3685,.7435,1.4445;-4.3309,-1.1348,-.8502;-3.8374,-1.5981,.8946; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224591247 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1615,1.4116,-.3277;2.2256,-.9228,.4034;3.0955,.1503,-.2953;2.0056,1.8021,-1.3434;2.5731,2.2243,.2897;3.4053,-.168,-1.3022;4.0116,.3485,.2812;1.4087,-.0615,1.3976;.6272,-.6293,1.9229;2.033,.4633,2.1364;1.1224,-1.3821,-.5709;.5592,-2.2294,-.1477;1.5289,-1.7071,-1.5405;2.8076,-1.7495,.836;.9099,.8241,.2712;.2009,-.1169,-.689;.2272,.2933,-1.7126;-1.2416,-.392,-.2997;-2.1431,.8358,-.3426;-3.4906,.568,.3643;-4.0037,-.8139,.1366;-1.6572,-1.1792,-.9529;-1.2508,-.816,.7158;-2.3156,1.1264,-1.3935;-1.6396,1.6914,.1393;-4.2284,1.318,.0256;-3.3559,.727,1.4473;-4.3757,-1.1142,-.8512;-3.8786,-1.599,.8794; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0224380048 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1675,1.411,-.3287;2.2283,-.9223,.4034;3.1011,.1494,-.2931;2.0133,1.7997,-1.3454;2.5797,2.2255,.2866;3.4137,-.1691,-1.299;4.0154,.3473,.2864;1.4125,-.0598,1.3974;.6309,-.6267,1.9235;2.0373,.4651,2.1354;1.1246,-1.3784,-.5731;.5613,-2.2283,-.1547;1.5308,-1.6985,-1.5442;2.8088,-1.7504,.8355;.9137,.8266,.2712;.2019,-.1138,-.6876;.2198,.2973,-1.71;-1.2354,-.3946,-.2964;-2.1492,.8271,-.3482;-3.4921,.5641,.3704;-4.0263,-.8074,.1312;-1.6426,-1.1925,-.9405;-1.2514,-.8093,.7295;-2.3282,1.1042,-1.4019;-1.643,1.6868,.1189;-4.2281,1.3206,.0479;-3.3445,.713,1.453;-4.4244,-1.0924,-.8473;-3.8848,-1.6067,.8721; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0223975629 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.173,1.4107,-.3296;2.2315,-.9214,.4024;3.1069,.1495,-.2912;2.0194,1.7972,-1.3472;2.5842,2.2262,.2847;3.4233,-.1692,-1.2959;4.019,.3473,.2918;1.4165,-.0585,1.3969;.6349,-.6246,1.9237;2.0425,.4656,2.1346;1.1288,-1.3745,-.5765;.5667,-2.2262,-.1611;1.5357,-1.6905,-1.5486;2.8094,-1.7515,.8342;.9183,.8282,.2708;.2052,-.111,-.6875;.2196,.3012,-1.7103;-1.2384,-.398,-.2862;-2.1543,.8179,-.3528;-3.4928,.5608,.3728;-4.0446,-.8032,.1281;-1.6394,-1.2033,-.9238;-1.2493,-.8034,.741;-2.3409,1.079,-1.4094;-1.6561,1.694,.1013;-4.2207,1.336,.0666;-3.3325,.694,1.456;-4.4578,-1.0658,-.8526;-3.9367,-1.6023,.8524; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0223814008 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1782,1.4098,-.3316;2.235,-.9205,.4023;3.1126,.1492,-.2895;2.0247,1.7939,-1.3502;2.5895,2.2271,.2803;3.4327,-.1702,-1.2928;4.0227,.3478,.2965;1.4213,-.0566,1.3969;.6394,-.6217,1.9243;2.0488,.4664,2.1341;1.1327,-1.3712,-.5781;.5736,-2.2275,-.1676;1.5421,-1.6808,-1.5517;2.8107,-1.7521,.8339;.9225,.83,.2709;.2014,-.1104,-.6826;.215,.3022,-1.7056;-1.2341,-.3991,-.2836;-2.1604,.8099,-.3582;-3.4934,.5568,.3797;-4.0671,-.7954,.1212;-1.636,-1.2123,-.9127;-1.2396,-.7955,.746;-2.3539,1.0565,-1.417;-1.6638,1.6896,.0829;-4.2147,1.3404,.0869;-3.3193,.6777,1.4623;-4.4935,-1.0446,-.8549;-3.9389,-1.6171,.841; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 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 -0.0223517345 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= 254 254 254 254 254 MxSgAt= 29 MxSgA2= 29. 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1826,1.4093,-.3333;2.2378,-.9201,.4016;3.1178,.1492,-.2872;2.0295,1.7893,-1.3535;2.5941,2.2296,.2748;3.4425,-.1703,-1.2889;4.0252,.3485,.3029;1.4253,-.0557,1.3965;.6438,-.6199,1.9254;2.0538,.4677,2.1326;1.1348,-1.3676,-.5808;.5761,-2.2259,-.1744;1.5435,-1.6726,-1.5557;2.8122,-1.7531,.8324;.9258,.8318,.2712;.2063,-.1068,-.6831;.2066,.3058,-1.7042;-1.2322,-.4027,-.2747;-2.167,.8005,-.3632;-3.4945,.5531,.3841;-4.0846,-.7891,.1161;-1.6245,-1.2268,-.8959;-1.2396,-.7874,.7636;-2.3684,1.0311,-1.4241;-1.6705,1.6892,.0609;-4.2117,1.348,.1125;-3.3074,.6575,1.4664;-4.5267,-1.0162,-.8603;-3.98,-1.6086,.8226; 1 open 1 0 1 -429.264555740302 -429.304689155432 -0.040133415130 -429.350637405863 -0.045948250431 -429.356024599195 -0.005387193332 -429.356883481079 -0.000858881884 -429.357252454300 -0.000368973221 -429.357358123380 -0.000105669080 -429.357396316628 -0.000038193249 -429.357409847331 -0.000013530703 -429.357415459671 -0.000005612340 -429.357422989975 -0.000007530305 -429.357423344070 -0.000000354094 -429.357423362335 -0.000000018265 -429.357423380552 -0.000000018216 -429.357423385156 -0.000000004605 -429.357423387355 -0.000000002198 -429.357423388452 -0.000000001098 -429.357423388686 -0.000000000233 -429.357423388728 -0.000000000043 -429.357423388745 -0.000000000016 -429.357423388745 -0.000000000000 -429.357423389 21 0.7378 4.239917073121e+02 -2.257940624119e+03 7.712626794712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.7378 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1807254199. 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= 29890 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.02D-01 1.14D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 7.11D-03 2.03D-02. 84 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 4.36D-04 5.60D-03. 84 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 8.30D-06 3.98D-04. 84 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 9.94D-08 2.78D-05. 84 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D-09 2.67D-06. 84 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 8.94D-12 2.06D-07. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 6.79D-14 2.02D-08. 1 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 5.06D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 628 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 172.911 16.172 124.882 -0.688 1.203 120.677 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 C C C H H H H C H H C H H H C C H C C C C H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 1 1 0.02587 -0.04522 -0.04913 -0.00033 -0.00139 0.00033 -0.00099 0.00196 -0.00181 -0.00110 -0.05947 0.00566 0.00181 -0.00049 -0.33419 0.21751 -0.00434 0.01053 0.08200 -0.02913 0.25800 0.01891 0.01378 -0.00083 -0.00002 0.00322 0.00044 -0.00627 -0.00567 14.54177 -25.41994 -27.61813 -0.74493 -3.10427 0.72872 -2.22115 1.10014 -4.04057 -2.45610 -33.42623 12.65465 4.03425 -1.09826 -187.84564 122.26348 -9.69226 5.91837 46.09284 -16.37366 145.02172 42.27039 30.79666 -1.85652 -0.05509 7.19732 0.97845 -14.01062 -12.66663 5.18887 -9.07047 -9.85484 -0.26581 -1.10768 0.26002 -0.79256 0.39256 -1.44177 -0.87640 -11.92731 4.51549 1.43952 -0.39189 -67.02799 43.62665 -3.45844 2.11182 16.44707 -5.84253 51.74736 15.08313 10.98901 -0.66245 -0.01966 2.56818 0.34914 -4.99934 -4.51977 4.85061 -8.47918 -9.21242 -0.24848 -1.03547 0.24307 -0.74090 0.36697 -1.34779 -0.81927 -11.14979 4.22114 1.34568 -0.36634 -62.65856 40.78271 -3.23299 1.97416 15.37492 -5.46167 48.37404 14.09988 10.27266 -0.61927 -0.01838 2.40077 0.32638 -4.67344 -4.22513 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 -0.007612 0.008708 -0.015188 0.000508 -0.008021 0.002128 -0.005087 0.005790 0.007373 0.000505 0.014512 0.000970 0.004036 0.001631 -0.152594 0.378833 -0.000102 -0.167286 -0.017375 -0.005007 0.557044 0.009357 0.008592 -0.003511 -0.018540 -0.003674 -0.005583 0.006073 -0.004548 0.009265 -0.011816 -0.010402 0.003905 -0.000370 0.001278 0.002337 -0.003035 -0.006951 0.005824 -0.034090 -0.002014 0.000028 -0.002794 -0.146729 -0.193939 -0.015995 0.076149 0.029699 0.007457 -0.292518 -0.005439 -0.003934 0.003395 0.011497 0.007492 0.005447 -0.031525 -0.003336 -0.001653 0.003108 0.025590 -0.004413 0.008392 -0.003406 0.002750 -0.002755 -0.000422 -0.006329 0.019578 0.001044 -0.004064 0.001164 0.299324 -0.184895 0.016097 0.091136 -0.012323 -0.002450 -0.264525 -0.003918 -0.004658 0.000116 0.007043 -0.003817 0.000135 0.025452 0.007885 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 0.003404 0.022113 0.038484 -0.000093 -0.008860 0.003542 0.000841 0.010431 -0.000022 0.004144 0.021325 -0.005390 -0.001316 0.003634 0.568037 0.141954 0.000881 -0.088954 0.003206 -0.008051 -0.075256 -0.002824 -0.004594 0.001051 0.005358 -0.003287 -0.000653 0.004942 0.002077 0.015377 0.018147 0.007316 0.007738 0.000421 0.003823 -0.001857 -0.004678 0.003475 -0.007399 -0.002129 0.002104 0.000161 0.000216 0.245725 -0.189148 -0.003726 0.048051 -0.018664 0.000289 -0.159705 -0.004619 -0.002508 -0.003950 -0.005380 -0.000147 0.000425 0.021124 -0.012620 0.001730 -0.013370 -0.000217 0.004775 0.001759 -0.002366 -0.001358 0.015216 0.009610 0.003744 -0.001652 -0.001466 -0.002192 0.000985 -0.226451 -0.068549 -0.026673 0.016495 -0.028454 0.003059 0.014452 -0.008837 0.007181 -0.004342 0.001728 -0.000081 0.006913 0.018990 -0.038209 0.7741 -0.0521 -0.631 -0.3593 0.7844 -0.5055 0.5213 0.618 0.5885 -0.0204 0.0066 0.0138 -2.734 0.884 1.85 -0.976 0.316 0.66 -0.912 0.295 0.617 1 C 13 -0.5269 0.7071 0.4716 -0.1711 -0.6318 0.756 0.8325 0.3176 0.4539 -0.0372 0.0102 0.027 -4.993 1.365 3.628 -1.782 0.487 1.295 -1.666 0.455 1.21 2 C 13 0.7299 -0.6798 -0.071 -0.4511 -0.5571 0.6972 0.5136 0.4769 0.7133 -0.0517 0.021 0.0307 -6.943 2.822 4.121 -2.478 1.007 1.471 -2.316 0.941 1.375 3 C 13 -0.5366 -0.2586 0.8032 -0.6338 0.752 -0.1813 0.5571 0.6064 0.5674 -0.0111 0.0028 0.0083 -5.933 1.511 4.422 -2.117 0.539 1.578 -1.979 0.504 1.475 4 H 1 0.832 0.5516 -0.0592 -0.5369 0.7739 -0.336 -0.1395 0.3113 0.94 -0.0139 0.005 0.0089 -7.429 2.675 4.755 -2.651 0.954 1.697 -2.478 0.892 1.586 5 H 1 -0.4807 0.4209 0.7692 -0.3496 0.7125 -0.6084 0.8042 0.5614 0.1954 -0.0071 0.0016 0.0055 -3.783 0.833 2.95 -1.35 0.297 1.053 -1.262 0.278 0.984 6 H 1 0.9759 -0.0685 0.2073 -0.0738 0.7901 0.6085 -0.2055 -0.6092 0.766 -0.0055 0.0012 0.0043 -2.956 0.647 2.31 -1.055 0.231 0.824 -0.986 0.216 0.77 7 H 1 -0.3614 0.6912 -0.6258 0.7475 -0.1865 -0.6376 0.5574 0.6982 0.4493 -0.0223 0.0072 0.0151 -2.988 0.963 2.024 -1.066 0.344 0.722 -0.997 0.321 0.675 8 C 13 0.0967 0.8013 -0.5904 0.6312 -0.508 -0.5861 0.7695 0.316 0.5549 -0.014 0.0042 0.0099 -7.488 2.222 5.266 -2.672 0.793 1.879 -2.498 0.741 1.757 9 H 1 0.5364 -0.2816 0.7955 0.6762 -0.4206 -0.6049 0.505 0.8624 -0.0352 -0.0126 0.0045 0.0081 -6.746 2.425 4.321 -2.407 0.865 1.542 -2.25 0.809 1.441 10 H 1 -0.3519 0.936 0.0129 0.4731 0.1659 0.8653 0.8077 0.3106 -0.5012 -0.0421 0.0181 0.024 -5.653 2.428 3.225 -2.017 0.867 1.151 -1.886 0.81 1.076 11 C 13 0.6084 0.7935 -0.0163 -0.338 0.2777 0.8993 0.7181 -0.5416 0.4371 -0.0061 -2.0E-4 0.0063 -3.263 -0.106 3.37 -1.164 -0.038 1.202 -1.089 -0.035 1.124 12 H 1 0.0428 0.4065 0.9127 0.338 0.8537 -0.3961 0.9402 -0.3254 0.1008 -0.005 5.0E-4 0.0045 -2.685 0.279 2.406 -0.958 0.1 0.858 -0.896 0.093 0.803 13 H 1 -0.4777 0.8698 -0.1237 -0.277 -0.0155 0.9607 0.8337 0.4932 0.2483 -0.0049 0.0011 0.0038 -2.631 0.579 2.051 -0.939 0.207 0.732 -0.878 0.193 0.684 14 H 1 0.6813 -0.6736 -0.2865 -0.1246 -0.4924 0.8614 0.7213 0.5512 0.4194 -0.8175 0.3932 0.4243 -109.707 52.765 56.942 -39.146 18.828 20.318 -36.594 17.601 18.994 15 C 13 0.1025 0.5976 0.7952 -0.355 0.7688 -0.532 0.9292 0.2277 -0.291 -0.2608 -0.2121 0.4728 -34.997 -28.455 63.452 -12.488 -10.154 22.641 -11.674 -9.492 21.165 16 C 13 0.0346 0.869 0.4937 0.9927 -0.0869 0.0833 -0.1153 -0.4872 0.8656 -0.0311 -5.0E-4 0.0316 -16.6 -0.262 16.863 -5.923 -0.094 6.017 -5.537 -0.088 5.625 17 H 1 0.9368 0.3063 -0.169 0.2019 -0.0788 0.9762 -0.2857 0.9487 0.1357 -0.205 0.0997 0.1053 -27.514 13.385 14.13 -9.818 4.776 5.042 -9.178 4.465 4.713 18 C 13 0.6113 0.2801 0.7402 0.7698 -0.4272 -0.4742 0.1834 0.8597 -0.4768 -0.0385 -0.0077 0.0462 -5.167 -1.028 6.195 -1.844 -0.367 2.21 -1.723 -0.343 2.066 19 C 13 0.8585 0.4545 -0.2375 0.2935 -0.0557 0.9543 -0.4205 0.889 0.1812 -0.0093 -0.0025 0.0119 -1.255 -0.341 1.595 -0.448 -0.122 0.569 -0.418 -0.114 0.532 20 C 13 0.0715 0.9938 -0.0849 0.1899 0.07 0.9793 0.9792 -0.0862 -0.1837 -0.2992 -0.2945 0.5936 -40.146 -39.513 79.659 -14.325 -14.099 28.424 -13.391 -13.18 26.571 21 C 13 0.2125 0.7085 0.673 -0.2073 0.7057 -0.6775 0.9549 -0.0045 -0.2968 -0.0147 0.0039 0.0108 -7.833 2.067 5.766 -2.795 0.737 2.057 -2.613 0.689 1.923 22 H 1 0.073 0.7055 -0.7049 0.4986 0.5864 0.6384 0.8638 -0.3981 -0.3089 -0.0116 -0.0 0.0116 -6.181 -0.012 6.193 -2.206 -0.004 2.21 -2.062 -0.004 2.066 23 H 1 0.7771 0.1849 0.6017 -0.5578 0.6451 0.5222 0.2916 0.7414 -0.6044 -0.0063 -0.001 0.0073 -3.372 -0.549 3.92 -1.203 -0.196 1.399 -1.125 -0.183 1.308 24 H 1 0.9649 -0.1718 0.1985 -0.2229 -0.137 0.9652 0.1386 0.9756 0.1704 -0.0206 0.008 0.0126 -10.992 4.29 6.701 -3.922 1.531 2.391 -3.666 1.431 2.235 25 H 1 0.9446 0.258 0.2029 -0.1966 -0.0503 0.9792 -0.2629 0.9648 -0.0032 -0.0046 -0.0038 0.0084 -2.456 -2.019 4.475 -0.876 -0.72 1.597 -0.819 -0.673 1.493 26 H 1 0.8831 0.2789 -0.3772 0.4688 -0.4922 0.7335 -0.0189 0.8246 0.5654 -0.006 -0.0042 0.0102 -3.185 -2.258 5.444 -1.137 -0.806 1.942 -1.063 -0.753 1.816 27 H 1 0.038 0.9529 -0.301 0.8657 -0.1819 -0.4664 0.4992 0.2429 0.8318 -0.0373 -0.0063 0.0437 -19.916 -3.387 23.303 -7.107 -1.208 8.315 -6.643 -1.13 7.773 28 H 1 3.12606538e-02 -2.15178108e-01 -1.38464866e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 1 1 1 1 1 1 1 1 0.000000726 0.000000351 -0.000000630 0.000000289 -0.000000374 0.000001010 -0.000000361 -0.000000671 0.000000517 0.000000503 -0.000001016 -0.000000359 0.000000096 -0.000000089 -0.000000774 0.000000288 -0.000001125 0.000000782 0.000000204 -0.000000189 0.000000824 -0.000000212 0.000000554 0.000001282 -0.000000510 0.000001083 0.000000493 -0.000000563 0.000000905 0.000000055 -0.000000017 -0.000000276 0.000000326 -0.000000373 -0.000000250 0.000001489 0.000000079 -0.000000836 0.000001747 -0.000000481 0.000000327 0.000001648 -0.000000112 -0.000000882 -0.000001244 0.000000067 -0.000000129 0.000000680 0.000000403 -0.000000993 -0.000000122 0.000000457 -0.000000026 -0.000000205 0.000000032 0.000000405 -0.000000063 0.000000108 0.000000744 -0.000001518 -0.000000115 0.000000596 0.000000160 0.000000144 -0.000000574 0.000000286 -0.000000345 0.000000594 0.000000098 0.000000425 -0.000000416 -0.000001648 0.000000019 0.000000022 -0.000001422 -0.000000002 0.000000519 -0.000001635 -0.000000236 0.000001158 -0.000001272 -0.000000092 -0.000000178 -0.000000565 -0.000000421 0.000000766 0.000000059 0.000001747 0.000000702 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -429.261133710065 -429.302386012495 -0.041252302430 -429.351459059977 -0.049073047483 -429.357231450442 -0.005772390465 -429.358586946087 -0.001355495645 -429.359119658177 -0.000532712090 -429.359337760338 -0.000218102161 -429.359440800448 -0.000103040109 -429.359485297550 -0.000044497103 -429.359501275626 -0.000015978075 -429.359502635706 -0.000001360080 -429.359515085355 -0.000012449649 -429.359515429232 -0.000000343877 -429.359515439979 -0.000000010747 -429.359515449616 -0.000000009637 -429.359515451773 -0.000000002157 -429.359515452686 -0.000000000913 -429.359515453147 -0.000000000460 -429.359515453332 -0.000000000185 -429.359515453384 -0.000000000052 -429.359515453405 -0.000000000021 -429.359515453416 -0.000000000011 -429.359515453417 -0.000000000000 -429.359515453 23 0.5996 4.239919756125e+02 -2.258213883054e+03 7.713879845952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.5996 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.260687916386 -429.303212460059 -0.042524543674 -429.355653824656 -0.052441364597 -429.361813238226 -0.006159413570 -429.363722693443 -0.001909455217 -429.364348771645 -0.000626078202 -429.364673318270 -0.000324546624 -429.364876813983 -0.000203495713 -429.364968728244 -0.000091914261 -429.364998291917 -0.000029563673 -429.365001056315 -0.000002764398 -429.365001512144 -0.000000455829 -429.365018127911 -0.000016615767 -429.365018510273 -0.000000382362 -429.365018531502 -0.000000021228 -429.365018538752 -0.000000007250 -429.365018543535 -0.000000004783 -429.365018545141 -0.000000001606 -429.365018545658 -0.000000000517 -429.365018545718 -0.000000000060 -429.365018545733 -0.000000000014 -429.365018545742 -0.000000000009 -429.365018545750 -0.000000000008 -429.365018545754 -0.000000000004 -429.365018545754 0.000000000000 -429.365018546 25 0.4720 4.240047215261e+02 -2.258582492472e+03 7.715563259307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.4720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.262803497727 -429.306588405035 -0.043784907307 -429.362074309955 -0.055485904921 -429.368513353896 -0.006439043941 -429.370866584726 -0.002353230830 -429.371568137696 -0.000701552970 -429.371977382801 -0.000409245105 -429.372300952949 -0.000323570149 -429.372421100521 -0.000120147571 -429.372459073409 -0.000037972888 -429.372464364102 -0.000005290693 -429.372465408684 -0.000001044582 -429.372464303205 0.000001105479 -429.372464766293 -0.000000463087 -429.372464810241 -0.000000043949 -429.372464825439 -0.000000015198 -429.372464839540 -0.000000014101 -429.372464847568 -0.000000008028 -429.372464851719 -0.000000004151 -429.372464854624 -0.000000002905 -429.372464857120 -0.000000002495 -429.372464857856 -0.000000000737 -429.372464857986 -0.000000000130 -429.372464857999 -0.000000000013 -429.372464858 24 0.3764 4.240324154588e+02 -2.259043831790e+03 7.717640923927e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.3764 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.266724220564 -429.311600960677 -0.044876740113 -429.369396807784 -0.057795847107 -429.376057294494 -0.006660486710 -429.378706169559 -0.002648875065 -429.379535017983 -0.000828848424 -429.380058780601 -0.000523762618 -429.380462910220 -0.000404129620 -429.380580041306 -0.000117131086 -429.380613552162 -0.000033510857 -429.380621119699 -0.000007567537 -429.380621929468 -0.000000809768 -429.380619132874 0.000002796594 -429.380619592230 -0.000000459356 -429.380619613795 -0.000000021565 -429.380619620851 -0.000000007055 -429.380619626041 -0.000000005191 -429.380619630694 -0.000000004652 -429.380619635384 -0.000000004690 -429.380619640688 -0.000000005305 -429.380619643411 -0.000000002723 -429.380619644368 -0.000000000957 -429.380619644479 -0.000000000110 -429.380619644492 -0.000000000013 -429.380619644 24 0.3056 4.240671709256e+02 -2.259528675684e+03 7.719805501866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.3056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.271521762898 -429.317256718886 -0.045734955988 -429.376672148247 -0.059415429361 -429.383535172279 -0.006863024032 -429.386393149544 -0.002857977265 -429.387348399373 -0.000955249829 -429.388011516110 -0.000663116738 -429.388481379614 -0.000469863503 -429.388618414092 -0.000137034479 -429.388642926974 -0.000024512882 -429.388653990272 -0.000011063298 -429.388654852509 -0.000000862237 -429.388671516988 -0.000016664479 -429.388671926031 -0.000000409043 -429.388671949558 -0.000000023527 -429.388671958386 -0.000000008828 -429.388671967465 -0.000000009078 -429.388671975157 -0.000000007693 -429.388671984347 -0.000000009190 -429.388671997885 -0.000000013538 -429.388672002760 -0.000000004874 -429.388672003527 -0.000000000768 -429.388672003545 -0.000000000018 -429.388672003551 -0.000000000005 -429.388672004 24 0.2508 4.241067281647e+02 -2.260000023015e+03 7.721875404545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.2508 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.276255056884 -429.322687202492 -0.046432145608 -429.383258259776 -0.060571057284 -429.390355279444 -0.007097019668 -429.393397238596 -0.003041959153 -429.394471516702 -0.001074278106 -429.395258727928 -0.000787211226 -429.395794177897 -0.000535449969 -429.395949072476 -0.000154894579 -429.395994830114 -0.000045757638 -429.396012466129 -0.000017636015 -429.396014823032 -0.000002356903 -429.396015180722 -0.000000357689 -429.396037011804 -0.000021831083 -429.396037437805 -0.000000426001 -429.396037459597 -0.000000021792 -429.396037466880 -0.000000007283 -429.396037474242 -0.000000007362 -429.396037481756 -0.000000007514 -429.396037491051 -0.000000009295 -429.396037503159 -0.000000012109 -429.396037511882 -0.000000008723 -429.396037513668 -0.000000001786 -429.396037513761 -0.000000000093 -429.396037513761 0.000000000000 -429.396037514 25 0.2071 4.241499579490e+02 -2.260419663221e+03 7.723666307777e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.2071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.280149687531 -429.327228106837 -0.047078419306 -429.388710792787 -0.061482685951 -429.396128388233 -0.007417595446 -429.399356807414 -0.003228419180 -429.400548313707 -0.001191506293 -429.401431328679 -0.000883014972 -429.402024635502 -0.000593306823 -429.402205438493 -0.000180802991 -429.402262182541 -0.000056744048 -429.402287729262 -0.000025546722 -429.402292101956 -0.000004372694 -429.402292939272 -0.000000837316 -429.402303161815 -0.000010222543 -429.402303515914 -0.000000354099 -429.402303522737 -0.000000006823 -429.402303527563 -0.000000004826 -429.402303528297 -0.000000000734 -429.402303528599 -0.000000000302 -429.402303528936 -0.000000000338 -429.402303529422 -0.000000000486 -429.402303530186 -0.000000000764 -429.402303530984 -0.000000000798 -429.402303531205 -0.000000000221 -429.402303531206 -0.000000000001 -429.402303531208 -0.000000000002 -429.402303531 26 0.1643 4.241949090775e+02 -2.260725834564e+03 7.724878862541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.1643 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.282556786167 -429.330319389379 -0.047762603213 -429.392936967760 -0.062617578381 -429.400488020460 -0.007551052699 -429.403901149629 -0.003413129170 -429.405202457154 -0.001301307525 -429.406214861412 -0.001012404258 -429.406872939704 -0.000658078292 -429.407079529183 -0.000206589479 -429.407143698496 -0.000064169314 -429.407178119835 -0.000034421339 -429.407185801765 -0.000007681930 -429.407187987238 -0.000002185473 -429.407188211114 -0.000000223876 -429.407190709210 -0.000002498096 -429.407191137664 -0.000000428453 -429.407191159522 -0.000000021859 -429.407191173535 -0.000000014013 -429.407191185491 -0.000000011956 -429.407191197214 -0.000000011723 -429.407191221672 -0.000000024459 -429.407191282690 -0.000000061018 -429.407191318782 -0.000000036092 -429.407191324623 -0.000000005841 -429.407191324889 -0.000000000266 -429.407191324893 -0.000000000003 -429.407191325 26 0.1203 4.242401946792e+02 -2.260815232062e+03 7.725006564053e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.1203 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.283391046338 -429.331869730097 -0.048478683759 -429.395596957589 -0.063727227492 -429.403394214224 -0.007797256635 -429.407013285296 -0.003619071071 -429.408436874275 -0.001423588980 -429.409559425594 -0.001122551319 -429.410273384895 -0.000713959301 -429.410513939710 -0.000240554815 -429.410588520769 -0.000074581059 -429.410637806517 -0.000049285747 -429.410650329832 -0.000012523315 -429.410654815151 -0.000004485319 -429.410655752919 -0.000000937768 -429.410655749766 0.000000003153 -429.410662566249 -0.000006816483 -429.410663001661 -0.000000435411 -429.410663032457 -0.000000030796 -429.410663047406 -0.000000014949 -429.410663065781 -0.000000018375 -429.410663092069 -0.000000026287 -429.410663154447 -0.000000062379 -429.410663248275 -0.000000093828 -429.410663352379 -0.000000104104 -429.410663370761 -0.000000018382 -429.410663372007 -0.000000001246 -429.410663372048 -0.000000000040 -429.410663372 27 0.0766 4.242777836854e+02 -2.260435635143e+03 7.722841057858e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.0766 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.283466298493 -429.332521725707 -0.049055427214 -429.397296234241 -0.064774508535 -429.405306940724 -0.008010706483 -429.409124196239 -0.003817255516 -429.410661013901 -0.001536817662 -429.411888445728 -0.001227431826 -429.412649270300 -0.000760824572 -429.412926289792 -0.000277019492 -429.413015235433 -0.000088945642 -429.413086812117 -0.000071576683 -429.413109632600 -0.000022820483 -429.413122794291 -0.000013161691 -429.413127614163 -0.000004819872 -429.413129737897 -0.000002123734 -429.413130744327 -0.000001006429 -429.413131135866 -0.000000391540 -429.413131391233 -0.000000255367 -429.413131524007 -0.000000132774 -429.413131390583 0.000000133424 -429.413131835083 -0.000000444500 -429.413131856689 -0.000000021605 -429.413131865865 -0.000000009176 -429.413131875903 -0.000000010039 -429.413131886320 -0.000000010417 -429.413131898832 -0.000000012512 -429.413131937651 -0.000000038819 -429.413132092829 -0.000000155178 -429.413132419733 -0.000000326903 -429.413132507630 -0.000000087897 -429.413132508193 -0.000000000564 -429.413132508641 -0.000000000447 -429.413132508676 -0.000000000035 -429.413132508668 0.000000000007 -429.413132508677 -0.000000000009 -429.413132509 35 0.0330 4.242890493242e+02 -2.259285387582e+03 7.716990188516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.0330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.283331589542 -429.332816822863 -0.049485233321 -429.398495651721 -0.065678828859 -429.406761456714 -0.008265804992 -429.410769594474 -0.004008137760 -429.412408097991 -0.001638503517 -429.413733214198 -0.001325116207 -429.414556336911 -0.000823122713 -429.414879692525 -0.000323355615 -429.414985368878 -0.000105676353 -429.415084822415 -0.000099453536 -429.415120258584 -0.000035436169 -429.415142091451 -0.000021832867 -429.415154396877 -0.000012305426 -429.415160917781 -0.000006520904 -429.415163670650 -0.000002752869 -429.415166399261 -0.000002728611 -429.415167457112 -0.000001057851 -429.415155117386 0.000012339726 -429.415155504092 -0.000000386706 -429.415155504389 -0.000000000297 -429.415155521228 -0.000000016840 -429.415155521619 -0.000000000391 -429.415155521733 -0.000000000114 -429.415155521766 -0.000000000033 -429.415155521776 -0.000000000009 -429.415155521782 -0.000000000007 -429.415155521784 -0.000000000002 -429.415155521796 -0.000000000012 -429.415155521814 -0.000000000018 -429.415155521866 -0.000000000052 -429.415155522098 -0.000000000232 -429.415155522485 -0.000000000387 -429.415155522546 -0.000000000061 -429.415155522550 -0.000000000004 -429.415155522551 -0.000000000001 -429.415155523 36 -0.0000 4.242803548620e+02 -2.257651347866e+03 7.708850473249e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.283536468593 -429.333330229633 -0.049793761040 -429.399921167039 -0.066590937405 -429.408118851858 -0.008197684819 -429.412275976384 -0.004157124527 -429.413992404937 -0.001716428553 -429.415389856717 -0.001397451780 -429.416242078016 -0.000852221300 -429.416611404072 -0.000369326055 -429.416720729612 -0.000109325540 -429.416819826577 -0.000099096966 -429.416866314010 -0.000046487433 -429.416894368084 -0.000028054074 -429.416908937410 -0.000014569326 -429.416918708393 -0.000009770983 -429.416921392238 -0.000002683845 -429.416921843713 -0.000000451476 -429.416906380087 0.000015463627 -429.416906755920 -0.000000375834 -429.416906762923 -0.000000007003 -429.416906764819 -0.000000001896 -429.416906765413 -0.000000000594 -429.416906765767 -0.000000000354 -429.416906766218 -0.000000000451 -429.416906766863 -0.000000000645 -429.416906768401 -0.000000001538 -429.416906775758 -0.000000007357 -429.416906786701 -0.000000010943 -429.416906789936 -0.000000003235 -429.416906790073 -0.000000000137 -429.416906790074 -0.000000000001 -429.416906790074 -0.000000000000 -429.416906790 32 -0.0000 4.242736541339e+02 -2.255863120021e+03 7.699940749469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.284781054746 -429.334543463869 -0.049762409122 -429.401088012005 -0.066544548137 -429.409508740807 -0.008420728802 -429.413717524355 -0.004208783548 -429.415462343453 -0.001744819097 -429.416889210688 -0.001426867235 -429.417743924170 -0.000854713482 -429.418115713228 -0.000371789059 -429.418232977191 -0.000117263963 -429.418339357811 -0.000106380619 -429.418377688439 -0.000038330628 -429.418413645647 -0.000035957208 -429.418424997883 -0.000011352236 -429.418432738132 -0.000007740249 -429.418434310124 -0.000001571992 -429.418434719836 -0.000000409711 -429.418434544015 0.000000175821 -429.418434856262 -0.000000312247 -429.418412118855 0.000022737407 -429.418412494164 -0.000000375309 -429.418412500523 -0.000000006359 -429.418412501667 -0.000000001145 -429.418412501944 -0.000000000276 -429.418412502035 -0.000000000091 -429.418412502114 -0.000000000079 -429.418412502206 -0.000000000092 -429.418412502351 -0.000000000145 -429.418412503023 -0.000000000672 -429.418412504772 -0.000000001749 -429.418412505757 -0.000000000985 -429.418412505806 -0.000000000050 -429.418412505810 -0.000000000004 -429.418412506 33 -0.0000 4.242449823368e+02 -2.253914248017e+03 7.690338329348e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.284934587729 -429.334955104922 -0.050020517192 -429.401909104741 -0.066953999820 -429.410410688312 -0.008501583571 -429.414688688561 -0.004278000248 -429.416477580874 -0.001788892313 -429.417930553901 -0.001452973027 -429.418778576993 -0.000848023092 -429.419142496648 -0.000363919656 -429.419263051311 -0.000120554662 -429.419370496714 -0.000107445404 -429.419410387595 -0.000039890881 -429.419439978804 -0.000029591209 -429.419454542955 -0.000014564151 -429.419459712468 -0.000005169513 -429.419461222272 -0.000001509804 -429.419461319322 -0.000000097050 -429.419461530826 -0.000000211504 -429.419461508066 0.000000022760 -429.419446748895 0.000014759171 -429.419447107266 -0.000000358371 -429.419447113420 -0.000000006154 -429.419447114274 -0.000000000854 -429.419447114578 -0.000000000304 -429.419447114723 -0.000000000144 -429.419447114855 -0.000000000133 -429.419447115063 -0.000000000208 -429.419447115580 -0.000000000517 -429.419447118064 -0.000000002484 -429.419447121079 -0.000000003016 -429.419447121607 -0.000000000528 -429.419447121616 -0.000000000009 -429.419447121613 0.000000000003 -429.419447122 33 -0.0000 4.242559497408e+02 -2.252249604161e+03 7.681965187561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.285557753827 -429.335632022687 -0.050074268860 -429.403144349939 -0.067512327253 -429.411578059860 -0.008433709921 -429.415962997725 -0.004384937865 -429.417808988042 -0.001845990316 -429.419333004805 -0.001524016763 -429.420201520779 -0.000868515974 -429.420598543548 -0.000397022769 -429.420736044196 -0.000137500648 -429.420833524833 -0.000097480637 -429.420866131206 -0.000032606373 -429.420892961278 -0.000026830072 -429.420903055653 -0.000010094375 -429.420905627686 -0.000002572033 -429.420905813587 -0.000000185901 -429.420883483903 0.000022329684 -429.420883839091 -0.000000355188 -429.420883846743 -0.000000007651 -429.420883848783 -0.000000002041 -429.420883850200 -0.000000001416 -429.420883851383 -0.000000001184 -429.420883852855 -0.000000001472 -429.420883857725 -0.000000004870 -429.420883873825 -0.000000016100 -429.420883893442 -0.000000019617 -429.420883898104 -0.000000004662 -429.420883898434 -0.000000000330 -429.420883898438 -0.000000000004 -429.420883898433 0.000000000005 -429.420883898 30 -0.0000 4.242305773387e+02 -2.250600257656e+03 7.673843162389e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.287102644240 -429.337050924529 -0.049948280289 -429.404568704534 -0.067517780005 -429.412823406529 -0.008254701995 -429.417214936543 -0.004391530014 -429.419061569272 -0.001846632729 -429.420569349346 -0.001507780074 -429.421416851059 -0.000847501713 -429.421794424259 -0.000377573200 -429.421928236631 -0.000133812372 -429.422007960031 -0.000079723400 -429.422058620711 -0.000050660680 -429.422084293877 -0.000025673165 -429.422094316798 -0.000010022921 -429.422098920647 -0.000004603850 -429.422099527485 -0.000000606838 -429.422099526085 0.000000001400 -429.422071013786 0.000028512299 -429.422071353089 -0.000000339303 -429.422071358847 -0.000000005758 -429.422071359580 -0.000000000733 -429.422071359933 -0.000000000353 -429.422071360103 -0.000000000170 -429.422071360275 -0.000000000172 -429.422071360561 -0.000000000286 -429.422071361486 -0.000000000925 -429.422071364778 -0.000000003292 -429.422071367244 -0.000000002466 -429.422071367702 -0.000000000457 -429.422071367711 -0.000000000009 -429.422071367712 -0.000000000002 -429.422071368 31 -0.0000 4.242131958641e+02 -2.248617427194e+03 7.664010899464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.286776374779 -429.337010962218 -0.050234587439 -429.405272353988 -0.068261391770 -429.413580762407 -0.008308408419 -429.418103072520 -0.004522310113 -429.420024293415 -0.001921220895 -429.421589452042 -0.001565158627 -429.422471807692 -0.000882355650 -429.422868660986 -0.000396853294 -429.423006917038 -0.000138256053 -429.423099265433 -0.000092348395 -429.423149090494 -0.000049825061 -429.423175990346 -0.000026899852 -429.423187126599 -0.000011136253 -429.423187994140 -0.000000867541 -429.423157588966 0.000030405174 -429.423157942163 -0.000000353198 -429.423157951603 -0.000000009439 -429.423157954391 -0.000000002788 -429.423157956821 -0.000000002431 -429.423157959022 -0.000000002201 -429.423157962285 -0.000000003263 -429.423157976612 -0.000000014327 -429.423158008677 -0.000000032064 -429.423158023493 -0.000000014816 -429.423158025204 -0.000000001711 -429.423158025299 -0.000000000096 -429.423158025297 0.000000000002 -429.423158025 28 0.0000 4.242184052513e+02 -2.246939442223e+03 7.655585395616e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.289315011636 -429.339128500807 -0.049813489171 -429.406626955382 -0.067498454575 -429.414849235328 -0.008222279946 -429.419283293819 -0.004434058490 -429.421145839560 -0.001862545742 -429.422644548333 -0.001498708773 -429.423478893412 -0.000834345080 -429.423841794686 -0.000362901274 -429.423978369877 -0.000136575190 -429.424079694961 -0.000101325084 -429.424125127078 -0.000045432117 -429.424151881844 -0.000026754766 -429.424161730812 -0.000009848968 -429.424165303430 -0.000003572618 -429.424166458218 -0.000001154787 -429.424166503970 -0.000000045752 -429.424135744680 0.000030759290 -429.424136108182 -0.000000363502 -429.424136115183 -0.000000007001 -429.424136115669 -0.000000000486 -429.424136115866 -0.000000000197 -429.424136115921 -0.000000000055 -429.424136115946 -0.000000000025 -429.424136115980 -0.000000000033 -429.424136116045 -0.000000000065 -429.424136116227 -0.000000000182 -429.424136116580 -0.000000000353 -429.424136116875 -0.000000000296 -429.424136116896 -0.000000000021 -429.424136116905 -0.000000000009 -429.424136117 31 -0.0000 4.241876581710e+02 -2.244824979106e+03 7.645173099223e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.287399166320 -429.337815868137 -0.050416701816 -429.406745109385 -0.068929241249 -429.415102000523 -0.008356891138 -429.419769966301 -0.004667965778 -429.421769845576 -0.001999879275 -429.423393170920 -0.001623325344 -429.424301592338 -0.000908421417 -429.424687521944 -0.000385929606 -429.424858255844 -0.000170733900 -429.424984351175 -0.000126095331 -429.425034277634 -0.000049926459 -429.425055957420 -0.000021679786 -429.425059536166 -0.000003578746 -429.425016831111 0.000042705055 -429.425017194497 -0.000000363385 -429.425017204408 -0.000000009912 -429.425017206791 -0.000000002383 -429.425017208723 -0.000000001932 -429.425017210603 -0.000000001880 -429.425017213294 -0.000000002691 -429.425017222660 -0.000000009366 -429.425017241554 -0.000000018895 -429.425017251319 -0.000000009764 -429.425017252550 -0.000000001231 -429.425017252594 -0.000000000044 -429.425017252598 -0.000000000004 -429.425017253 27 -0.0000 4.242031495034e+02 -2.243332835987e+03 7.637617890168e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.291300060373 -429.340951701885 -0.049651641511 -429.408296100961 -0.067344399076 -429.416495593433 -0.008199492472 -429.420942517962 -0.004446924529 -429.422811381930 -0.001868863968 -429.424298733298 -0.001487351367 -429.425125793140 -0.000827059843 -429.425457729960 -0.000331936820 -429.425607584241 -0.000149854281 -429.425724947777 -0.000117363536 -429.425775952949 -0.000051005172 -429.425811281372 -0.000035328422 -429.425819418040 -0.000008136668 -429.425824115749 -0.000004697709 -429.425825315494 -0.000001199744 -429.425825623340 -0.000000307846 -429.425825662348 -0.000000039008 -429.425771924038 0.000053738310 -429.425772275830 -0.000000351792 -429.425772282500 -0.000000006670 -429.425772283573 -0.000000001073 -429.425772283983 -0.000000000410 -429.425772284020 -0.000000000037 -429.425772284029 -0.000000000010 -429.425772284039 -0.000000000009 -429.425772284057 -0.000000000018 -429.425772284076 -0.000000000019 -429.425772284135 -0.000000000059 -429.425772284338 -0.000000000203 -429.425772284372 -0.000000000035 -429.425772284374 -0.000000000002 -429.425772284 32 -0.0000 4.241625735633e+02 -2.241184539161e+03 7.627094137062e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.288689762069 -429.339051647184 -0.050361885114 -429.408119740971 -0.069068093787 -429.416484956594 -0.008365215623 -429.421212657748 -0.004727701154 -429.423239388552 -0.002026730804 -429.424875585052 -0.001636196501 -429.425791341387 -0.000915756334 -429.426167933158 -0.000376591772 -429.426370889531 -0.000202956372 -429.426496718570 -0.000125829039 -429.426549379835 -0.000052661265 -429.426569313201 -0.000019933367 -429.426572420485 -0.000003107284 -429.426516834374 0.000055586111 -429.426517185811 -0.000000351437 -429.426517193955 -0.000000008143 -429.426517197083 -0.000000003129 -429.426517198629 -0.000000001545 -429.426517199762 -0.000000001133 -429.426517201332 -0.000000001570 -429.426517205989 -0.000000004657 -429.426517214825 -0.000000008836 -429.426517222044 -0.000000007219 -429.426517223153 -0.000000001110 -429.426517223181 -0.000000000028 -429.426517223180 0.000000000001 -429.426517223 27 -0.0000 4.241819365868e+02 -2.239859789137e+03 7.620345886133e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.291669267170 -429.341486529034 -0.049817261864 -429.409509973827 -0.068023444793 -429.417654653515 -0.008144679688 -429.422220203554 -0.004565550039 -429.424153077326 -0.001932873772 -429.425682782968 -0.001529705641 -429.426547607847 -0.000864824879 -429.426899456692 -0.000351848846 -429.427077363438 -0.000177906746 -429.427191470125 -0.000114106687 -429.427246211147 -0.000054741022 -429.427266926299 -0.000020715152 -429.427276869005 -0.000009942707 -429.427278946371 -0.000002077365 -429.427279221489 -0.000000275118 -429.427223249836 0.000055971653 -429.427223599037 -0.000000349201 -429.427223605295 -0.000000006257 -429.427223608319 -0.000000003025 -429.427223608924 -0.000000000604 -429.427223609097 -0.000000000173 -429.427223609256 -0.000000000158 -429.427223609468 -0.000000000212 -429.427223609857 -0.000000000389 -429.427223610993 -0.000000001137 -429.427223612633 -0.000000001640 -429.427223613053 -0.000000000419 -429.427223613057 -0.000000000004 -429.427223613056 0.000000000001 -429.427223613 30 -0.0000 4.241555864807e+02 -2.237886115383e+03 7.610622661003e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.290705792720 -429.340833080951 -0.050127288231 -429.409571045831 -0.068737964880 -429.417903289721 -0.008332243890 -429.422613327367 -0.004710037646 -429.424621461033 -0.002008133665 -429.426224275312 -0.001602814279 -429.427144938263 -0.000920662951 -429.427500967355 -0.000356029092 -429.427703195594 -0.000202228239 -429.427830603277 -0.000127407683 -429.427885662131 -0.000055058854 -429.427904648790 -0.000018986659 -429.427908525720 -0.000003876930 -429.427848996983 0.000059528737 -429.427849364855 -0.000000367872 -429.427849371348 -0.000000006492 -429.427849379406 -0.000000008059 -429.427849381061 -0.000000001654 -429.427849382123 -0.000000001062 -429.427849383348 -0.000000001225 -429.427849385710 -0.000000002362 -429.427849391590 -0.000000005881 -429.427849400112 -0.000000008521 -429.427849402656 -0.000000002545 -429.427849402721 -0.000000000065 -429.427849402718 0.000000000004 -429.427849403 27 0.0000 4.241601581738e+02 -2.236407799229e+03 7.603175774441e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.292472492561 -429.342277380542 -0.049804887982 -429.410538548603 -0.068261168061 -429.418706317393 -0.008167768789 -429.423347328260 -0.004641010868 -429.425326214051 -0.001978885790 -429.426880392013 -0.001554177962 -429.427761411679 -0.000881019666 -429.428105412861 -0.000344001182 -429.428297612470 -0.000192199610 -429.428420168728 -0.000122556257 -429.428480993835 -0.000060825108 -429.428502073151 -0.000021079316 -429.428509247912 -0.000007174761 -429.428509556589 -0.000000308677 -429.428448089696 0.000061466892 -429.428448448425 -0.000000358729 -429.428448455861 -0.000000007436 -429.428448459641 -0.000000003779 -429.428448461460 -0.000000001819 -429.428448462894 -0.000000001434 -429.428448464766 -0.000000001872 -429.428448470886 -0.000000006120 -429.428448485138 -0.000000014252 -429.428448498655 -0.000000013517 -429.428448500917 -0.000000002262 -429.428448500954 -0.000000000038 -429.428448500957 -0.000000000002 -429.428448501 28 -0.0000 4.241437596834e+02 -2.234495098512e+03 7.593708044715e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.291604100690 -429.341713925731 -0.050109825041 -429.410627562423 -0.068913636692 -429.418927181042 -0.008299618620 -429.423694745142 -0.004767564099 -429.425731325384 -0.002036580242 -429.427326600938 -0.001595275553 -429.428245945726 -0.000919344788 -429.428610819024 -0.000364873298 -429.428820851961 -0.000210032937 -429.428954951362 -0.000134099402 -429.429004352305 -0.000049400943 -429.429023540148 -0.000019187843 -429.429025917739 -0.000002377591 -429.428971477796 0.000054439942 -429.428971884738 -0.000000406941 -429.428971895440 -0.000000010702 -429.428971898171 -0.000000002731 -429.428971899887 -0.000000001715 -429.428971901157 -0.000000001271 -429.428971902995 -0.000000001838 -429.428971909613 -0.000000006618 -429.428971921242 -0.000000011629 -429.428971930272 -0.000000009030 -429.428971931604 -0.000000001331 -429.428971931633 -0.000000000029 -429.428971931632 0.000000000001 -429.428971932 27 -0.0000 4.241486170771e+02 -2.233054649838e+03 7.586449681151e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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 -429.270733466267 -429.310028946056 -0.039295479789 -429.353643430063 -0.043614484007 -429.358753669696 -0.005110239632 -429.359293008364 -0.000539338668 -429.359511638176 -0.000218629812 -429.359548007548 -0.000036369372 -429.359557402097 -0.000009394549 -429.359560080545 -0.000002678448 -429.359561186166 -0.000001105621 -429.359574065003 -0.000012878837 -429.359574422838 -0.000000357834 -429.359574436034 -0.000000013196 -429.359574446062 -0.000000010028 -429.359574448031 -0.000000001969 -429.359574448740 -0.000000000709 -429.359574449139 -0.000000000399 -429.359574449235 -0.000000000096 -429.359574449259 -0.000000000024 -429.359574449261 -0.000000000002 -429.359574449 20 0.8474 4.239901895615e+02 -2.257680288665e+03 7.711443814571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.8474 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.278991311157 -429.317747223699 -0.038755912543 -429.359976705982 -0.042229482282 -429.364896047631 -0.004919341649 -429.365283285864 -0.000387238233 -429.365422728120 -0.000139442256 -429.365436415478 -0.000013687358 -429.365438881884 -0.000002466405 -429.365448154806 -0.000009272923 -429.365448657705 -0.000000502899 -429.365448733207 -0.000000075502 -429.365448760769 -0.000000027562 -429.365448785354 -0.000000024584 -429.365448788535 -0.000000003182 -429.365448788984 -0.000000000449 -429.365448789055 -0.000000000071 -429.365448789066 -0.000000000010 -429.365448789069 -0.000000000003 -429.365448789 18 0.9133 4.239908277175e+02 -2.257505421634e+03 7.710621834263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.288674204458 -429.327089277638 -0.038415073179 -429.368545197592 -0.041455919954 -429.373311533403 -0.004766335811 -429.373637540612 -0.000326007209 -429.373741676346 -0.000104135734 -429.373750947197 -0.000009270851 -429.373752666898 -0.000001719701 -429.373759301636 -0.000006634738 -429.373759726637 -0.000000425001 -429.373759749608 -0.000000022971 -429.373759757130 -0.000000007522 -429.373759759703 -0.000000002573 -429.373759760190 -0.000000000487 -429.373759760293 -0.000000000103 -429.373759760297 -0.000000000004 -429.373759760303 -0.000000000006 -429.373759760 17 0.9492 4.239931049046e+02 -2.257441688868e+03 7.710282929844e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9492 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.299128430553 -429.337284915714 -0.038156485161 -429.378207369615 -0.040922453901 -429.382831307997 -0.004623938382 -429.383131136698 -0.000299828700 -429.383213340879 -0.000082204182 -429.383221533202 -0.000008192323 -429.383223208204 -0.000001675002 -429.383237132812 -0.000013924608 -429.383237625220 -0.000000492408 -429.383237654078 -0.000000028858 -429.383237665885 -0.000000011807 -429.383237669339 -0.000000003454 -429.383237669893 -0.000000000554 -429.383237669998 -0.000000000105 -429.383237670011 -0.000000000013 -429.383237670 16 0.9694 4.239938474926e+02 -2.257468531754e+03 7.710361884721e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9694 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.309930484561 -429.347773442378 -0.037842957817 -429.388109020071 -0.040335577693 -429.392555889350 -0.004446869279 -429.392834664402 -0.000278775052 -429.392898045379 -0.000063380978 -429.392905087665 -0.000007042286 -429.392907688438 -0.000002600772 -429.392908145321 -0.000000456883 -429.392908208480 -0.000000063159 -429.392908244365 -0.000000035885 -429.392908249833 -0.000000005468 -429.392908251142 -0.000000001308 -429.392908251249 -0.000000000107 -429.392908251250 -0.000000000002 -429.392908251252 -0.000000000001 -429.392908251 16 0.9815 4.239948562792e+02 -2.257594990136e+03 7.710911106349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9815 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.320839823192 -429.358190974051 -0.037351150859 -429.397590975572 -0.039400001521 -429.401841507137 -0.004250531565 -429.402092099517 -0.000250592380 -429.402139245879 -0.000047146362 -429.402144938138 -0.000005692259 -429.402159639535 -0.000014701397 -429.402160132716 -0.000000493181 -429.402160173425 -0.000000040709 -429.402160205728 -0.000000032303 -429.402160208516 -0.000000002789 -429.402160209138 -0.000000000622 -429.402160209240 -0.000000000102 -429.402160209251 -0.000000000010 -429.402160209 15 0.9891 4.239983672960e+02 -2.257824014641e+03 7.711942668614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9891 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.331370910246 -429.368063425787 -0.036692515542 -429.406197274672 -0.038133848884 -429.410256555886 -0.004059281214 -429.410474835002 -0.000218279116 -429.410509986498 -0.000035151497 -429.410514520632 -0.000004534134 -429.410523747567 -0.000009226934 -429.410524133803 -0.000000386236 -429.410524153425 -0.000000019622 -429.410524169546 -0.000000016121 -429.410524171049 -0.000000001503 -429.410524171350 -0.000000000302 -429.410524171388 -0.000000000038 -429.410524171390 -0.000000000002 -429.410524171 15 0.9941 4.240066450812e+02 -2.258156276231e+03 7.713453947188e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9941 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.341008469389 -429.376944997922 -0.035936528534 -429.413626892900 -0.036681894977 -429.417524743275 -0.003897850376 -429.417711864302 -0.000187121027 -429.417739073904 -0.000027209602 -429.417742877625 -0.000003803721 -429.417732268817 0.000010608808 -429.417732643636 -0.000000374819 -429.417732659685 -0.000000016049 -429.417732666447 -0.000000006761 -429.417732667584 -0.000000001138 -429.417732667777 -0.000000000193 -429.417732667793 -0.000000000016 -429.417732667800 -0.000000000007 -429.417732668 15 0.9975 4.240209209798e+02 -2.258584893420e+03 7.715404826384e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9975 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.349325775418 -429.384499962152 -0.035174186734 -429.419739053710 -0.035239091558 -429.423493232031 -0.003754178321 -429.423653843535 -0.000160611503 -429.423676282899 -0.000022439365 -429.423679685363 -0.000003402464 -429.423657379573 0.000022305790 -429.423657758063 -0.000000378490 -429.423657773761 -0.000000015698 -429.423657783024 -0.000000009263 -429.423657784161 -0.000000001137 -429.423657784369 -0.000000000208 -429.423657784405 -0.000000000036 -429.423657784414 -0.000000000010 -429.423657784 15 0.9998 4.240411253785e+02 -2.259084907790e+03 7.717674675265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 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. 0.9998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.355731716785 -429.390359565704 -0.034627848919 -429.424542396020 -0.034182830316 -429.428214288544 -0.003671892524 -429.428359478765 -0.000145190221 -429.428379914135 -0.000020435371 -429.428383163983 -0.000003249847 -429.428358845527 0.000024318455 -429.428359240528 -0.000000395001 -429.428359257685 -0.000000017157 -429.428359269195 -0.000000011510 -429.428359270421 -0.000000001226 -429.428359270668 -0.000000000247 -429.428359270720 -0.000000000053 -429.428359270715 0.000000000005 -429.428359271 15 1.0014 4.240651866465e+02 -2.259598062657e+03 7.719987926568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0014 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.360103464190 -429.394532430772 -0.034428966582 -429.428276715599 -0.033744284827 -429.431929235428 -0.003652519829 -429.432071495074 -0.000142259646 -429.432091960229 -0.000020465154 -429.432095289816 -0.000003329588 -429.432070268793 0.000025021023 -429.432070672203 -0.000000403410 -429.432070691128 -0.000000018925 -429.432070704123 -0.000000012995 -429.432070705703 -0.000000001580 -429.432070705990 -0.000000000287 -429.432070706046 -0.000000000056 -429.432070706046 -0.000000000000 -429.432070706 15 1.0024 4.240877373650e+02 -2.260030231225e+03 7.721909681291e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.362666010504 -429.397254459883 -0.034588449380 -429.431213295535 -0.033958835651 -429.434898295742 -0.003685000207 -429.435049561909 -0.000151266167 -429.435071504606 -0.000021942697 -429.435075028266 -0.000003523660 -429.435035813510 0.000039214756 -429.435036231729 -0.000000418219 -429.435036253394 -0.000000021665 -429.435036266671 -0.000000013276 -429.435036268652 -0.000000001981 -429.435036268979 -0.000000000327 -429.435036269042 -0.000000000063 -429.435036269056 -0.000000000014 -429.435036269 15 1.0031 4.241054289958e+02 -2.260301547293e+03 7.723061658050e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0031 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.363234437957 -429.398449705692 -0.035215267734 -429.433472628568 -0.035022922876 -429.437248219986 -0.003775591418 -429.437423707869 -0.000175487884 -429.437448135319 -0.000024427450 -429.437451959611 -0.000003824292 -429.437414664408 0.000037295204 -429.437415110358 -0.000000445950 -429.437415135971 -0.000000025613 -429.437415149451 -0.000000013481 -429.437415151712 -0.000000002261 -429.437415152113 -0.000000000402 -429.437415152181 -0.000000000067 -429.437415152189 -0.000000000008 -429.437415152 15 1.0036 4.241168744506e+02 -2.260367599536e+03 7.723229978065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0036 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.361588102038 -429.397999161049 -0.036411059011 -429.435130321490 -0.037131160440 -429.439066084111 -0.003935762621 -429.439284774510 -0.000218690398 -429.439312378425 -0.000027603916 -429.439316597189 -0.000004218764 -429.439289899313 0.000026697876 -429.439290306159 -0.000000406846 -429.439290333464 -0.000000027305 -429.439290347934 -0.000000014470 -429.439290351005 -0.000000003071 -429.439290351449 -0.000000000444 -429.439290351519 -0.000000000069 -429.439290351518 0.000000000000 -429.439290352 15 1.0041 4.241244242328e+02 -2.260222059349e+03 7.722372043597e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0041 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.358563788164 -429.396444555959 -0.037880767796 -429.436302097626 -0.039857541667 -429.440443360222 -0.004141262596 -429.440718108084 -0.000274747862 -429.440748862074 -0.000030753990 -429.440753527768 -0.000004665694 -429.440732537997 0.000020989771 -429.440732956481 -0.000000418484 -429.440732987803 -0.000000031322 -429.440733003642 -0.000000015839 -429.440733007308 -0.000000003666 -429.440733007789 -0.000000000481 -429.440733007872 -0.000000000083 -429.440733007875 -0.000000000003 -429.440733008 15 1.0044 4.241210120363e+02 -2.259772215098e+03 7.720067107152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0044 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.353060307157 -429.392988605082 -0.039928297925 -429.436685675811 -0.043697070729 -429.441082844087 -0.004397168276 -429.441435196742 -0.000352352655 -429.441468784658 -0.000033587916 -429.441474014338 -0.000005229679 -429.441446536510 0.000027477827 -429.441446970378 -0.000000433868 -429.441447005405 -0.000000035027 -429.441447022990 -0.000000017585 -429.441447027251 -0.000000004261 -429.441447027814 -0.000000000563 -429.441447027903 -0.000000000089 -429.441447027907 -0.000000000004 -429.441447028 15 1.0047 4.241495224621e+02 -2.259580427689e+03 7.718907438275e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0047 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.354591950944 -429.394294740761 -0.039702789817 -429.437772342824 -0.043477602062 -429.442187234474 -0.004414891650 -429.442538635254 -0.000351400780 -429.442572935526 -0.000034300272 -429.442578184148 -0.000005248622 -429.442555787555 0.000022396593 -429.442556227721 -0.000000440166 -429.442556261642 -0.000000033921 -429.442556278910 -0.000000017268 -429.442556283009 -0.000000004099 -429.442556283521 -0.000000000512 -429.442556283604 -0.000000000083 -429.442556283610 -0.000000000006 -429.442556284 15 1.0050 4.241089863287e+02 -2.258728750321e+03 7.714850986703e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.351966459517 -429.392799571923 -0.040833112405 -429.438383465412 -0.045583893490 -429.443016194628 -0.004632729216 -429.443411550735 -0.000395356107 -429.443446459545 -0.000034908810 -429.443452008632 -0.000005549086 -429.443419542875 0.000032465756 -429.443419991304 -0.000000448429 -429.443420026844 -0.000000035539 -429.443420045195 -0.000000018352 -429.443420049490 -0.000000004295 -429.443420050041 -0.000000000551 -429.443420050128 -0.000000000087 -429.443420050136 -0.000000000007 -429.443420050 15 1.0053 4.241086456323e+02 -2.257784876579e+03 7.710121368208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.349925098439 -429.391546237805 -0.041621139367 -429.438888156293 -0.047341918487 -429.443578308817 -0.004690152524 -429.444013028395 -0.000434719579 -429.444049684335 -0.000036655940 -429.444055564680 -0.000005880345 -429.444019795955 0.000035768725 -429.444020245760 -0.000000449805 -429.444020282247 -0.000000036486 -429.444020300690 -0.000000018443 -429.444020305167 -0.000000004477 -429.444020305733 -0.000000000567 -429.444020305822 -0.000000000088 -429.444020305828 -0.000000000006 -429.444020306 15 1.0055 4.241187923502e+02 -2.257248539041e+03 7.707358234678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.352509228508 -429.393527089856 -0.041017861348 -429.439508156808 -0.045981066952 -429.444232073819 -0.004723917011 -429.444636358384 -0.000404284565 -429.444671325257 -0.000034966873 -429.444676916560 -0.000005591304 -429.444636508271 0.000040408289 -429.444636950887 -0.000000442616 -429.444636984941 -0.000000034054 -429.444637001799 -0.000000016858 -429.444637005801 -0.000000004002 -429.444637006333 -0.000000000532 -429.444637006419 -0.000000000086 -429.444637006428 -0.000000000009 -429.444637006 15 1.0057 4.240849967176e+02 -2.256143934583e+03 7.702061221670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.348488861084 -429.390875578220 -0.042386717136 -429.439866241159 -0.048990662938 -429.444761039891 -0.004894798733 -429.445234302799 -0.000473262907 -429.445270959080 -0.000036656281 -429.445277054112 -0.000006095032 -429.445225933976 0.000051120135 -429.445226390367 -0.000000456391 -429.445226426819 -0.000000036452 -429.445226445176 -0.000000018357 -429.445226449606 -0.000000004430 -429.445226450192 -0.000000000586 -429.445226450281 -0.000000000089 -429.445226450288 -0.000000000007 -429.445226450 15 1.0060 4.240977363831e+02 -2.255435599443e+03 7.698422289705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.350745419191 -429.392634707277 -0.041889288086 -429.440474830028 -0.047840122751 -429.445293368524 -0.004818538497 -429.445735145716 -0.000441777192 -429.445771007689 -0.000035861973 -429.445776865401 -0.000005857713 -429.445724571836 0.000052293565 -429.445725020997 -0.000000449161 -429.445725055187 -0.000000034189 -429.445725072718 -0.000000017531 -429.445725076799 -0.000000004082 -429.445725077366 -0.000000000567 -429.445725077454 -0.000000000088 -429.445725077459 -0.000000000005 -429.445725077 15 1.0062 4.240808562209e+02 -2.254546267360e+03 7.694057475371e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0062 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.344261276002 -429.388007043877 -0.043745767875 -429.440432187920 -0.052425144042 -429.445565817662 -0.005133629742 -429.446123274138 -0.000557456476 -429.446161101711 -0.000037827573 -429.446167709967 -0.000006608256 -429.446113464603 0.000054245365 -429.446113916997 -0.000000452394 -429.446113955009 -0.000000038012 -429.446113974943 -0.000000019934 -429.446113979540 -0.000000004597 -429.446113980205 -0.000000000665 -429.446113980291 -0.000000000086 -429.446113980296 -0.000000000005 -429.446113980 15 1.0063 4.240817494281e+02 -2.253680590321e+03 7.689732837866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.347021929124 -429.390206386926 -0.043184457802 -429.440994499695 -0.050788112768 -429.446040542870 -0.005046043176 -429.446549279383 -0.000508736513 -429.446586066897 -0.000036787514 -429.446592385893 -0.000006318995 -429.446543734953 0.000048650940 -429.446544185468 -0.000000450515 -429.446544221121 -0.000000035653 -429.446544240157 -0.000000019036 -429.446544244308 -0.000000004152 -429.446544244941 -0.000000000632 -429.446544245021 -0.000000000080 -429.446544245032 -0.000000000010 -429.446544245 15 1.0066 4.240711834206e+02 -2.252939562462e+03 7.686048166340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -429.343021482292 -429.387306193757 -0.044284711466 -429.441073231611 -0.053767037853 -429.446295137865 -0.005221906255 -429.446879886400 -0.000584748535 -429.446918109760 -0.000038223360 -429.446924928375 -0.000006818615 -429.446885161148 0.000039767227 -429.446885616334 -0.000000455186 -429.446885653996 -0.000000037661 -429.446885673576 -0.000000019581 -429.446885677964 -0.000000004388 -429.446885678655 -0.000000000691 -429.446885678745 -0.000000000090 -429.446885678753 -0.000000000009 -429.446885679 15 1.0066 4.240724741188e+02 -2.252218847435e+03 7.682441680857e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089355 LenY= 3221023889 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 118.204 2.594 118.103 1.720 -0.811 117.601 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 C C C H H H H C H H C H H H C C H C C C C H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 1 1 -0.00700 0.06669 0.05668 0.00037 0.00584 -0.00032 0.00048 -0.00282 0.00174 0.00142 0.04826 0.00067 -0.00022 0.00154 0.39305 -0.00682 0.00015 0.01028 -0.07193 0.04168 -0.20070 -0.00140 -0.00025 0.00103 -0.00023 -0.01303 -0.00193 0.01352 0.01365 -3.93208 37.48744 31.85979 0.82100 13.05554 -0.70705 1.06947 -1.58515 3.89056 3.16657 27.12819 1.50622 -0.48960 3.44114 220.93319 -3.83165 0.34358 5.77866 -40.43024 23.42682 -112.81094 -3.11858 -0.55276 2.29795 -0.52331 -29.11269 -4.32407 30.21680 30.50464 -1.40306 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