Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4078,.1791,-.0073;1.2404,1.4218,.0442;.849,-1.0085,-.0504;2.687,1.0338,-.3286;.8611,2.2027,-.6374;1.2004,1.8555,1.0603;2.2557,-1.4841,-.0813;3.1419,-.2784,.3243;2.7515,.9271,-1.4252;3.3751,1.848,-.0507;2.4376,-2.3365,.5928;2.5139,-1.8327,-1.0962;3.1018,-.1665,1.4215;4.1932,-.4842,.0654;-1.4742,.5133,.0573;-3.4058,.8338,.1392;-2.0364,-.9151,.1063;-1.2954,1.1004,.9606;-1.4051,1.0231,-.9072;-3.5029,-.6229,-.2311;-3.718,1.6058,-.5722;-3.6356,1.0908,1.1795;-1.9122,-1.312,1.1249;-1.4942,-1.5906,-.5751;-4.2465,-1.2111,.3279;-3.7029,-.756,-1.3049; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9671014.1.houk_pod_xgold.q/Gau-30312.inp" -scrdir="/work/9671014.1.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 C-TS-cyclohexyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 26 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. -10.29273 -10.29158 -10.29118 -10.27691 -10.27041 -0.92580 -0.91102 -0.83121 -0.81803 -0.76277 -0.72785 -0.70223 -0.67033 -0.63443 -0.56882 -0.56532 -0.55583 -0.53215 -0.51247 -0.51068 -0.49345 -0.48002 -0.46612 -0.45965 -0.45553 -0.43077 -0.41703 -0.40970 -0.40558 -0.39893 -0.34888 -0.31213 -0.26953 0.01978 0.12487 0.13299 0.14791 0.15615 0.16385 0.17703 0.18497 0.19963 0.21180 0.21352 0.21762 0.22513 0.23748 0.23850 0.24639 0.25304 0.26288 0.27393 0.28680 0.30080 0.31893 0.31989 0.34100 0.35747 0.38900 0.40515 0.47305 0.48018 0.49935 0.51353 0.51911 0.53225 0.53364 0.54146 0.57841 0.59725 0.60615 0.62104 0.64056 0.65973 0.66815 0.68006 0.69478 0.70665 0.71218 0.71812 0.72786 0.73618 0.73849 0.74471 0.74844 0.75553 0.75973 0.76903 0.77071 0.77408 0.77713 0.78110 0.78605 0.78723 0.79174 0.79873 0.80698 0.81051 0.81702 0.82005 0.83542 0.84470 0.87478 0.88530 0.91163 0.93606 0.98269 1.01295 1.03648 1.09220 1.10966 1.14825 1.17206 1.18090 1.22647 1.28302 1.31504 1.32399 1.33953 1.36330 1.37179 1.41175 1.43134 1.45247 1.48010 1.49844 1.57631 1.58683 1.62234 1.63835 1.67531 1.71326 1.73692 1.74909 1.75013 1.77638 1.78689 1.80255 1.82343 1.84114 1.85018 1.86123 1.86969 1.87755 1.88381 1.88543 1.90359 1.91614 1.92176 1.93006 1.93512 1.94792 1.96062 1.96210 1.96362 1.97700 1.97794 1.99089 2.00895 2.02210 2.03733 2.04275 2.05416 2.10991 2.14010 2.15065 2.16172 2.20031 2.21454 2.23374 2.24806 2.26999 2.28915 2.29524 2.30974 2.32274 2.35654 2.36932 2.41361 2.44137 2.45123 2.46992 2.49194 2.51679 2.52938 2.53705 2.55940 2.60591 2.62881 2.65283 2.67755 2.70179 2.71341 2.74436 2.77565 2.80029 2.81207 2.85721 2.87627 2.90161 2.92809 2.96964 2.99031 3.00883 3.01485 3.05096 3.08306 3.09120 3.10042 3.10515 3.11841 3.13601 3.15989 3.23011 3.26202 -10.31294 -10.30825 -10.30233 -10.30207 -10.29298 -10.29270 -10.29249 -10.29069 -10.28225 -10.26162 -0.92609 -0.91419 -0.83086 -0.81424 -0.76449 -0.73577 -0.70032 -0.66904 -0.63801 -0.57159 -0.56657 -0.55412 -0.53281 -0.51251 -0.50668 -0.49543 -0.47725 -0.46919 -0.46044 -0.45864 -0.42707 -0.41487 -0.41144 -0.40572 -0.40012 -0.35753 -0.30947 -0.24615 0.01749 0.12630 0.13409 0.14829 0.15605 0.16322 0.17678 0.18370 0.19809 0.20956 0.21260 0.21734 0.22451 0.23665 0.23680 0.24535 0.25311 0.26207 0.27370 0.28676 0.30017 0.31886 0.32143 0.34400 0.35744 0.38807 0.40683 0.47321 0.47881 0.49911 0.51430 0.51807 0.53342 0.53585 0.54492 0.56349 0.59608 0.60881 0.62278 0.63969 0.65912 0.67054 0.67902 0.69501 0.70901 0.71475 0.71661 0.72647 0.73450 0.73913 0.74364 0.74923 0.75321 0.75935 0.76920 0.77015 0.77408 0.77612 0.78149 0.78508 0.78629 0.79139 0.80022 0.80805 0.81089 0.81713 0.82015 0.83393 0.84561 0.87568 0.88709 0.90986 0.93383 0.98206 1.00989 1.03961 1.09216 1.11017 1.14690 1.17352 1.18143 1.22858 1.28406 1.30992 1.32203 1.33854 1.36211 1.37277 1.41065 1.43002 1.45190 1.48279 1.49889 1.57888 1.58404 1.62317 1.63999 1.67411 1.70950 1.73881 1.75122 1.75213 1.77487 1.79035 1.80189 1.82249 1.84187 1.84962 1.86052 1.86922 1.87841 1.88218 1.88506 1.90257 1.91668 1.92254 1.92969 1.93395 1.94538 1.96089 1.96240 1.96549 1.97708 1.98239 1.99238 2.00904 2.02078 2.03586 2.04256 2.05477 2.10952 2.13902 2.15290 2.16042 2.19641 2.21685 2.23112 2.24870 2.26609 2.29016 2.29808 2.31226 2.32330 2.35834 2.37070 2.41153 2.44143 2.45065 2.46465 2.48861 2.51775 2.52916 2.53646 2.55784 2.60764 2.62760 2.65328 2.67530 2.70388 2.71773 2.74426 2.77394 2.80106 2.80913 2.85704 2.87751 2.89938 2.92238 2.96804 2.98978 3.00936 3.01667 3.04482 3.08476 3.09277 3.10484 3.10550 3.11924 3.13537 3.16189 3.22693 3.26722 -0.0666 1.0109 0.0985 1.0179 -60.1456 -63.3874 -62.5486 -0.6338 -0.2685 -0.0421 1.8816 -1.3602 -0.5214 -0.6338 -0.2685 -0.0421 7.4070 2.9524 0.4769 2.0501 -2.7399 0.0757 -2.9882 1.6676 0.2083 1.6285 -2353.7357 -492.0439 -134.0703 1.0992 -7.2151 -3.1899 -2.9163 -1.0437 1.4353 -463.1890 -400.9773 -100.0867 -1.6559 2.3985 -2.7290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3541,.1585,-.0121;1.2697,1.3744,.0493;.902,-1.0429,-.0588;2.7092,1.0344,-.3359;.8711,2.1618,-.6127;1.2306,1.7917,1.0725;2.3217,-1.4562,-.07;3.1888,-.2485,.3445;2.7698,.9046,-1.4304;3.3765,1.8726,-.0816;2.4986,-2.3045,.6113;2.6042,-1.8036,-1.0795;3.1271,-.1241,1.439;4.245,-.4479,.1047;-1.128,.4291,-.0505;-3.9798,.8353,.23;-2.0235,-.7863,.1439;-1.3705,1.1938,.7058;-1.3492,.9086,-1.0204;-3.4875,-.49,-.2491;-4.0183,1.707,-.435;-4.1763,1.0055,1.2934;-1.9684,-1.1095,1.197;-1.6531,-1.6345,-.4578;-4.126,-1.3021,.1442;-3.569,-.5314,-1.3481; 0.000000 1.523383 0.000000 1.321202 2.447474 0.000000 2.533521 1.528407 2.767297 0.000000 2.154402 1.103263 3.252331 2.173979 0.000000 2.147588 1.105707 3.069616 2.177857 1.762484 0.000000 2.545978 3.022110 1.478707 2.534559 3.935556 3.611691 0.000000 2.885879 2.530574 2.454186 1.529322 3.478146 2.920062 1.543376 0.000000 2.899014 2.158859 3.027008 1.103877 2.419582 3.069311 2.761304 2.157618 0.000000 3.475323 2.168811 3.824041 1.101083 2.577360 2.437841 3.491860 2.171554 1.767573 0.000000 3.324694 3.919214 2.142377 3.477056 4.908630 4.312664 1.102282 2.185095 3.813171 4.324173 0.000000 3.170491 3.626942 2.125562 2.935714 4.352671 4.409510 1.104367 2.188079 2.735840 3.886686 1.766572 0.000000 3.142483 2.761624 2.835263 2.160280 3.811085 2.720496 2.167961 1.103258 3.069037 2.522032 2.415448 3.071945 0.000000 3.939646 3.489477 3.399492 2.179519 4.325365 3.878020 2.178571 1.101320 2.522300 2.484693 2.598757 2.435667 1.770531 0.000000 1.507080 2.579247 2.507535 3.895096 2.704532 2.946345 3.931327 4.387461 4.162116 4.730191 4.589424 4.469121 4.542118 5.446347 0.000000 4.393059 5.280192 5.238558 6.715808 5.099090 5.364045 6.711899 7.250925 6.951191 7.435555 7.209204 7.212974 7.272565 8.325242 2.894182 0.000000 2.563106 3.939860 2.943657 5.093435 4.200244 4.254105 4.401701 5.243739 5.321009 6.023249 4.792924 4.893528 5.352038 6.277722 1.522143 2.542464 0.000000 2.135713 2.726546 3.278908 4.213537 2.774909 2.693987 4.610448 4.795553 4.667876 4.859421 5.216919 5.288607 4.743678 5.881331 1.102526 2.676484 2.159379 0.000000 2.116697 2.866987 3.130596 4.117578 2.581864 3.437337 4.468876 4.877969 4.139348 4.913456 5.271763 4.794634 5.210752 5.865219 1.104267 2.913593 2.164020 1.749732 0.000000 3.903080 5.118162 4.428235 6.381987 5.114777 5.404900 5.891716 6.706926 6.518753 7.261073 6.313915 6.286773 6.836398 7.740692 2.539925 1.492681 1.544536 2.868551 2.668956 0.000000 4.657709 5.320510 5.649100 6.761707 4.913662 5.461752 7.094676 7.508204 6.907456 7.405026 7.723743 7.523071 7.610611 8.556689 3.183462 1.097123 3.245160 2.928459 2.846792 2.267822 0.000000 4.790217 5.598481 5.640338 7.075691 5.517845 5.468266 7.081175 7.531107 7.461791 7.725729 7.481678 7.713421 7.391717 8.628113 3.380918 1.094744 3.027664 2.872904 3.654566 2.256139 1.872059 0.000000 2.909242 4.239423 3.133813 5.369023 4.694630 4.320488 4.486736 5.297646 5.780236 6.252650 4.661034 5.154902 5.195635 6.343337 2.151780 2.960206 1.102955 2.429834 3.061566 2.186875 3.846842 3.058979 0.000000 2.727998 4.225317 2.652836 5.115399 4.561487 4.732479 3.997637 5.099809 5.191819 6.143065 4.339119 4.305725 5.359986 6.042498 2.167987 3.462151 1.103941 3.071343 2.622283 2.172238 4.093959 4.050086 1.764484 0.000000 4.714707 6.023785 5.038746 7.239422 6.127143 6.255109 6.453105 7.392963 7.409526 8.149604 6.716246 6.858883 7.461361 8.414567 3.467401 2.144035 2.164871 3.760005 3.735529 1.105389 3.066208 2.578376 2.408411 2.566771 0.000000 4.201342 5.384975 4.681184 6.549198 5.244850 5.855986 6.098289 6.972245 6.499977 7.458063 6.618019 6.308615 7.264408 7.948352 2.926558 2.127668 2.163242 3.468218 2.666246 1.102801 2.458912 3.115850 3.061584 2.383297 1.769458 0.000000 3.4214758 0.5864775 0.5199677 Grimme-D2 -0.0169800613 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4078,.1791,-.0073;1.2404,1.4218,.0442;.849,-1.0085,-.0504;2.687,1.0338,-.3286;.8611,2.2027,-.6374;1.2004,1.8555,1.0603;2.2557,-1.4841,-.0813;3.1419,-.2784,.3243;2.7515,.9271,-1.4252;3.3751,1.848,-.0507;2.4376,-2.3365,.5928;2.5139,-1.8327,-1.0962;3.1018,-.1665,1.4215;4.1932,-.4842,.0654;-1.4742,.5133,.0573;-3.4058,.8338,.1392;-2.0364,-.9151,.1063;-1.2954,1.1004,.9606;-1.4051,1.0231,-.9072;-3.5029,-.6229,-.2311;-3.718,1.6058,-.5722;-3.6356,1.0908,1.1795;-1.9122,-1.312,1.1249;-1.4942,-1.5906,-.5751;-4.2465,-1.2111,.3279;-3.7029,-.756,-1.3049; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4078,.1791,-.0073;1.2404,1.4218,.0442;.849,-1.0085,-.0504;2.687,1.0338,-.3286;.8611,2.2027,-.6374;1.2004,1.8555,1.0603;2.2557,-1.4841,-.0813;3.1419,-.2784,.3243;2.7515,.9271,-1.4252;3.3751,1.8481,-.0507;2.4376,-2.3365,.5928;2.5139,-1.8327,-1.0962;3.1018,-.1665,1.4215;4.1932,-.4842,.0654;-1.4741,.5133,.0573;-3.4058,.8338,.1392;-2.0364,-.9151,.1063;-1.2954,1.1004,.9606;-1.4051,1.023,-.9072;-3.5029,-.6229,-.2311;-3.718,1.6057,-.5722;-3.6356,1.0908,1.1795;-1.9122,-1.312,1.1249;-1.4941,-1.5906,-.5751;-4.2465,-1.2111,.3279;-3.7029,-.756,-1.3049; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169808310 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.416,.1889,-.007;1.2317,1.4376,.0455;.8404,-.992,-.049;2.6798,1.0477,-.3274;.8541,2.2189,-.6363;1.1925,1.8707,1.0618;2.2482,-1.4705,-.0799;3.1347,-.2642,.3254;2.7442,.9416,-1.424;3.3665,1.863,-.0487;2.4316,-2.3233,.5931;2.5055,-1.8185,-1.0951;3.0949,-.1521,1.4226;4.1861,-.4697,.0662;-1.5107,.5356,.06;-3.3981,.8473,.1401;-2.0438,-.9025,.1072;-1.2759,1.1064,.9622;-1.3907,1.03,-.9085;-3.5106,-.6105,-.2301;-3.7253,1.6172,-.5688;-3.6435,1.103,1.1782;-1.9184,-1.2977,1.1264;-1.4967,-1.5756,-.5728;-4.2563,-1.1968,.328;-3.7106,-.7423,-1.304; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169803548 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4322,.1837,-.0079;1.2296,1.4393,.0457;.8385,-.9893,-.0487;2.6797,1.0472,-.3274;.8545,2.2212,-.6364;1.1917,1.8716,1.0621;2.2478,-1.4712,-.0796;3.1346,-.2642,.3253;2.7439,.9417,-1.424;3.3645,1.8638,-.0477;2.4326,-2.3246,.592;2.5037,-1.8186,-1.0951;3.0952,-.1519,1.4226;4.1861,-.4696,.0658;-1.5397,.5435,.0614;-3.3838,.8465,.1397;-2.044,-.9042,.107;-1.25,1.0959,.9603;-1.3694,1.0207,-.9091;-3.5112,-.6122,-.2303;-3.725,1.6143,-.5666;-3.6439,1.101,1.1755;-1.9176,-1.2979,1.1265;-1.4925,-1.5747,-.5717;-4.2586,-1.1967,.327;-3.7112,-.743,-1.3043; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169767219 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4487,.1799,-.009;1.2275,1.4414,.0458;.8375,-.9879,-.0484;2.6795,1.0467,-.3273;.8545,2.2233,-.6366;1.1906,1.8725,1.0624;2.2473,-1.4722,-.0794;3.1344,-.2644,.3252;2.7436,.9419,-1.4239;3.3625,1.8644,-.0467;2.4336,-2.326,.5909;2.5019,-1.8187,-1.0953;3.0955,-.1518,1.4225;4.1859,-.4695,.0652;-1.5692,.5513,.063;-3.3695,.8461,.1393;-2.044,-.9058,.1068;-1.2277,1.0835,.956;-1.3506,1.0095,-.9075;-3.5117,-.6139,-.2305;-3.7241,1.6115,-.5641;-3.6432,1.0988,1.1727;-1.9169,-1.2985,1.1266;-1.4897,-1.5733,-.5709;-4.2611,-1.1959,.3264;-3.7118,-.7438,-1.3047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169677512 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4633,.1802,-.0099;1.2264,1.4434,.046;.839,-.9906,-.0482;2.6794,1.0467,-.3273;.8533,2.2242,-.6372;1.1891,1.8735,1.0627;2.2471,-1.4734,-.0792;3.1341,-.2646,.325;2.7432,.9424,-1.4239;3.3617,1.8646,-.046;2.4344,-2.3275,.5902;2.5007,-1.819,-1.0957;3.0959,-.1519,1.4223;4.1853,-.4696,.0644;-1.6,.5593,.0646;-3.355,.8462,.1389;-2.0442,-.9076,.1067;-1.2099,1.0706,.9508;-1.3356,.9974,-.9048;-3.5122,-.6158,-.2307;-3.7233,1.6088,-.5613;-3.6417,1.0964,1.1699;-1.9167,-1.2999,1.1266;-1.4889,-1.5721,-.5709;-4.2642,-1.1944,.326;-3.7126,-.7448,-1.3051; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169575295 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4784,.1791,-.011;1.2257,1.4459,.0462;.8403,-.9922,-.0478;2.6795,1.0468,-.3272;.852,2.2249,-.638;1.1878,1.8749,1.063;2.2475,-1.475,-.0791;3.1339,-.2649,.3249;2.7428,.9429,-1.4238;3.3617,1.8646,-.0453;2.4358,-2.3292,.5897;2.5001,-1.8196,-1.096;3.0962,-.1521,1.4221;4.1849,-.4695,.0637;-1.631,.5673,.0663;-3.3404,.8462,.1383;-2.0446,-.9094,.1066;-1.199,1.0588,.9446;-1.3268,.9858,-.9008;-3.5128,-.6177,-.231;-3.7213,1.6067,-.5585;-3.6393,1.0941,1.1673;-1.9167,-1.3019,1.1265;-1.4884,-1.5707,-.572;-4.2673,-1.1925,.326;-3.7133,-.7458,-1.3055; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169456929 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4935,.1787,-.0121;1.2254,1.4487,.0464;.8421,-.9946,-.0474;2.6797,1.0471,-.3271;.8507,2.2258,-.639;1.1865,1.877,1.0632;2.2483,-1.477,-.0789;3.1336,-.2653,.3247;2.7423,.9437,-1.4237;3.362,1.8644,-.0447;2.4377,-2.3313,.5892;2.4999,-1.8207,-1.0964;3.0965,-.1525,1.4219;4.1846,-.4693,.0628;-1.6622,.5751,.0681;-3.3262,.8464,.1378;-2.0453,-.9112,.1067;-1.1912,1.0473,.9378;-1.321,.9736,-.8962;-3.5137,-.6196,-.2313;-3.718,1.6051,-.5554;-3.6359,1.0917,1.1644;-1.9167,-1.3047,1.1261;-1.488,-1.5683,-.5736;-4.2712,-1.1899,.3261;-3.7143,-.7471,-1.3059; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169320481 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5095,.178,-.0134;1.2256,1.4522,.0466;.8444,-.997,-.0468;2.6802,1.0475,-.3269;.8494,2.2265,-.6405;1.1854,1.8795,1.0635;2.2497,-1.4794,-.0788;3.1335,-.2659,.3244;2.7419,.9447,-1.4235;3.3633,1.8641,-.0441;2.4402,-2.3337,.5889;2.5005,-1.8222,-1.0967;3.0969,-.1532,1.4217;4.1845,-.4689,.0621;-1.6934,.5826,.0699;-3.3129,.8467,.1371;-2.0465,-.9131,.107;-1.1915,1.0386,.9309;-1.3227,.963,-.8911;-3.5151,-.6215,-.2317;-3.7137,1.6046,-.5523;-3.632,1.0893,1.162;-1.9168,-1.3081,1.1255;-1.4879,-1.5651,-.5761;-4.2755,-1.1869,.3264;-3.7157,-.7485,-1.3063; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169155688 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5267,.1776,-.0149;1.2264,1.4565,.0469;.8477,-1.0003,-.0461;2.6812,1.0484,-.3267;.8482,2.2275,-.6425;1.1841,1.8833,1.0636;2.2521,-1.4827,-.0788;3.1335,-.2666,.324;2.7416,.9462,-1.4233;3.3656,1.8635,-.0432;2.4441,-2.3369,.5886;2.5018,-1.8246,-1.0972;3.0972,-.1541,1.4213;4.1847,-.4681,.0613;-1.7243,.5895,.0718;-3.302,.8471,.1364;-2.0486,-.9147,.1074;-1.1945,1.0318,.9241;-1.3281,.9524,-.8864;-3.5175,-.6233,-.2321;-3.7082,1.6054,-.549;-3.6278,1.0867,1.1597;-1.9172,-1.3128,1.1246;-1.488,-1.56,-.5795;-4.2814,-1.1831,.3269;-3.718,-.7504,-1.3068; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0168924909 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5464,.1768,-.0167;1.2283,1.462,.0472;.8522,-1.0038,-.0451;2.6831,1.0496,-.3263;.8476,2.2282,-.6454;1.1836,1.8882,1.0636;2.2561,-1.4871,-.0788;3.1341,-.2677,.3234;2.7421,.9482,-1.4231;3.3703,1.8623,-.0425;2.4498,-2.3406,.5887;2.5051,-1.8283,-1.0976;3.0977,-.1556,1.4207;4.1859,-.4668,.061;-1.7531,.5955,.0738;-3.2961,.8477,.1358;-2.052,-.9162,.1081;-1.2119,1.0333,.9184;-1.3465,.9473,-.8825;-3.5215,-.6252,-.2326;-3.7045,1.6085,-.5461;-3.6266,1.0846,1.1587;-1.9183,-1.3185,1.1231;-1.4896,-1.5535,-.5841;-4.2881,-1.1796,.3276;-3.7214,-.7525,-1.3073; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0168611996 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5675,.177,-.0188;1.2315,1.469,.0472;.8592,-1.0088,-.0435;2.6863,1.0517,-.3256;.8478,2.2303,-.6501;1.1816,1.8976,1.0626;2.2624,-1.4928,-.0788;3.1356,-.269,.3225;2.7434,.9525,-1.4225;3.3765,1.8611,-.0398;2.4602,-2.3468,.5878;2.5091,-1.8343,-1.0982;3.0987,-.1578,1.4198;4.1882,-.464,.0603;-1.7774,.5995,.076;-3.3007,.849,.1354;-2.0579,-.9164,.1092;-1.2037,1.0269,.9116;-1.3464,.9307,-.8814;-3.5289,-.6264,-.2333;-3.7043,1.613,-.5419;-3.6298,1.0805,1.1576;-1.921,-1.3275,1.1205;-1.492,-1.5421,-.5902;-4.3013,-1.1738,.3273;-3.729,-.7565,-1.3079; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0168166988 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5862,.1754,-.0204;1.2362,1.4743,.0467;.8666,-1.0112,-.042;2.6916,1.0535,-.3246;.8513,2.2288,-.6564;1.1833,1.9062,1.0601;2.2705,-1.4983,-.0792;3.1393,-.2707,.3213;2.7491,.9574,-1.4217;3.388,1.8578,-.0373;2.4717,-2.3504,.5889;2.5189,-1.8412,-1.0979;3.1005,-.1611,1.4188;4.1938,-.4609,.0618;-1.7916,.6015,.0777;-3.3105,.85,.1355;-2.0655,-.9165,.1099;-1.2462,1.046,.9107;-1.3872,.9379,-.8812;-3.5375,-.6274,-.2337;-3.7177,1.6189,-.5399;-3.6462,1.0792,1.1594;-1.9267,-1.3356,1.1174;-1.5005,-1.5336,-.5975;-4.3108,-1.1726,.3274;-3.7382,-.759,-1.3079; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0167814208 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6019,.175,-.0219;1.2423,1.478,.0456;.8762,-1.0143,-.0407;2.6987,1.055,-.3237;.8565,2.2289,-.6602;1.1864,1.9089,1.0589;2.28,-1.503,-.0798;3.1451,-.2723,.3203;2.7566,.9604,-1.4209;3.3947,1.8579,-.0337;2.4791,-2.3529,.5906;2.5258,-1.8456,-1.0988;3.1037,-.163,1.4178;4.2004,-.46,.0634;-1.8091,.6059,.0796;-3.3263,.8498,.1359;-2.0748,-.9147,.11;-1.2397,1.0473,.9106;-1.3866,.9408,-.8794;-3.5482,-.6285,-.2342;-3.734,1.6156,-.5406;-3.6618,1.0783,1.1587;-1.9337,-1.334,1.1169;-1.5068,-1.5303,-.5961;-4.317,-1.1787,.3265;-3.7461,-.7599,-1.3088; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0167352908 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6157,.1745,-.0231;1.2491,1.4808,.044;.8866,-1.0163,-.0391;2.707,1.0565,-.3226;.8631,2.2287,-.6653;1.1892,1.9147,1.056;2.2901,-1.507,-.0803;3.1526,-.2737,.3193;2.7669,.9656,-1.4199;3.4032,1.8576,-.0279;2.4918,-2.3571,.59;2.5337,-1.8506,-1.0996;3.1098,-.1657,1.4168;4.2088,-.4585,.0637;-1.823,.608,.0812;-3.3416,.8497,.1364;-2.086,-.912,.1104;-1.2561,1.0465,.9099;-1.3993,.9396,-.8779;-3.5607,-.6296,-.2347;-3.7502,1.6143,-.5396;-3.6795,1.0751,1.1586;-1.9448,-1.334,1.1163;-1.5138,-1.5232,-.5968;-4.3317,-1.1798,.3252;-3.759,-.7616,-1.3093; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0166928799 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6257,.173,-.0246;1.2566,1.4813,.0423;.8976,-1.0166,-.038;2.7161,1.057,-.3214;.8711,2.2269,-.6691;1.1948,1.9156,1.0536;2.3005,-1.5097,-.0808;3.1614,-.2748,.3187;2.7786,.9686,-1.4188;3.4119,1.8572,-.0236;2.5015,-2.3581,.591;2.5436,-1.8532,-1.1;3.1173,-.1677,1.4162;4.2181,-.4583,.0643;-1.8393,.6119,.0828;-3.3568,.8492,.1368;-2.097,-.9101,.1105;-1.2649,1.0492,.9133;-1.4186,.9495,-.873;-3.5722,-.6308,-.2352;-3.7691,1.6126,-.5399;-3.697,1.0747,1.1587;-1.9563,-1.331,1.1167;-1.524,-1.5215,-.5955;-4.3396,-1.185,.3243;-3.7692,-.7619,-1.3101; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0166496864 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6343,.1726,-.0247;1.2644,1.4815,.0404;.9084,-1.0175,-.0373;2.7253,1.0575,-.3203;.88,2.2258,-.6732;1.2002,1.918,1.0508;2.3109,-1.5122,-.0815;3.1705,-.2757,.318;2.7914,.9721,-1.4177;3.4207,1.8567,-.0183;2.5138,-2.3602,.5905;2.5538,-1.856,-1.1007;3.1269,-.17,1.4156;4.2274,-.4581,.0632;-1.8529,.6149,.0843;-3.3738,.8486,.138;-2.1081,-.9073,.1106;-1.2892,1.0558,.91;-1.4184,.9459,-.8768;-3.5844,-.6319,-.2357;-3.7852,1.6111,-.5389;-3.7162,1.0721,1.1594;-1.9681,-1.3295,1.1167;-1.5316,-1.5162,-.5956;-4.3515,-1.1881,.3231;-3.7815,-.7627,-1.3106; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0166007283 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.641,.1714,-.027;1.272,1.4813,.0384;.9189,-1.0173,-.0363;2.7346,1.0576,-.3188;.8899,2.2239,-.6782;1.206,1.9209,1.0472;2.3209,-1.514,-.0815;3.1799,-.2765,.3177;2.8056,.9757,-1.4162;3.4293,1.8558,-.0119;2.5266,-2.3619,.5901;2.564,-1.8578,-1.1008;3.1386,-.1722,1.4155;4.2369,-.4581,.0614;-1.8669,.6175,.0855;-3.3878,.8481,.1376;-2.1188,-.9051,.1113;-1.288,1.0536,.9176;-1.4539,.9576,-.8656;-3.596,-.6329,-.2364;-3.8073,1.6094,-.5378;-3.7329,1.0689,1.159;-1.9815,-1.3286,1.117;-1.5387,-1.5109,-.5948;-4.3638,-1.1896,.3217;-3.7946,-.7644,-1.3111; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0165643124 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6474,.17,-.0269;1.2797,1.4799,.0362;.9297,-1.0168,-.0362;2.744,1.0573,-.3177;.899,2.2219,-.6813;1.2118,1.9196,1.0446;2.3309,-1.5152,-.082;3.1898,-.2774,.3172;2.8177,.977,-1.415;3.4366,1.8559,-.008;2.5343,-2.362,.5909;2.5734,-1.8587,-1.1013;3.1489,-.1739,1.4152;4.2463,-.4591,.0599;-1.8822,.6219,.0876;-3.4037,.847,.139;-2.1292,-.9026,.111;-1.3155,1.0623,.9156;-1.4522,.9617,-.8706;-3.6069,-.6343,-.2372;-3.8209,1.6072,-.5375;-3.7498,1.0674,1.16;-1.9919,-1.3239,1.1178;-1.5473,-1.5094,-.5921;-4.3705,-1.1956,.3207;-3.8034,-.7645,-1.3123; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0165182184 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6543,.1695,-.0285;1.2878,1.4793,.0345;.9411,-1.0172,-.0356;2.7535,1.0573,-.3164;.9076,2.2207,-.6844;1.2168,1.921,1.0421;2.3414,-1.5169,-.0821;3.1998,-.2781,.317;2.8287,.9789,-1.4137;3.4446,1.8562,-.0041;2.5458,-2.3641,.5904;2.5828,-1.8605,-1.1018;3.1596,-.1759,1.415;4.256,-.4593,.0582;-1.8959,.6244,.0883;-3.4203,.8465,.1397;-2.1406,-.8996,.1118;-1.3222,1.0631,.9164;-1.4722,.9632,-.8665;-3.6192,-.6353,-.2379;-3.8379,1.6069,-.5358;-3.7672,1.0641,1.1609;-2.0028,-1.3229,1.1178;-1.5561,-1.5035,-.5927;-4.3832,-1.1983,.3187;-3.8142,-.7656,-1.3133; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0164746125 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.66,.1677,-.0294;1.2958,1.4778,.0329;.953,-1.0161,-.0355;2.7631,1.0567,-.3154;.9169,2.2189,-.6867;1.2234,1.9199,1.04;2.3522,-1.5179,-.0824;3.2104,-.2788,.317;2.8404,.9796,-1.4127;3.4526,1.8562,-.0012;2.5554,-2.3646,.5908;2.5931,-1.8614,-1.102;3.1703,-.1773,1.415;4.2663,-.4596,.0575;-1.9122,.6282,.0898;-3.435,.846,.1404;-2.1519,-.8973,.1121;-1.3373,1.0666,.9165;-1.4836,.9678,-.8653;-3.6309,-.6364,-.2385;-3.8599,1.6051,-.5345;-3.7829,1.0621,1.1618;-2.0143,-1.3196,1.1184;-1.5668,-1.5013,-.5913;-4.393,-1.2024,.317;-3.8241,-.7657,-1.3143; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0164294777 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6658,.1674,-.0308;1.3042,1.4766,.0314;.9644,-1.0163,-.0353;2.7726,1.0564,-.3145;.9266,2.2177,-.6891;1.23,1.9199,1.0379;2.363,-1.5194,-.0825;3.2206,-.2792,.3169;2.8521,.9806,-1.4117;3.4611,1.856,.0017;2.5671,-2.3657,.591;2.6044,-1.8628,-1.1021;3.1819,-.1788,1.4151;4.2763,-.4597,.056;-1.9254,.6312,.0903;-3.4527,.8449,.1418;-2.1634,-.8945,.1125;-1.351,1.0705,.9169;-1.5002,.9718,-.8642;-3.6432,-.6374,-.2392;-3.8682,1.605,-.5333;-3.8004,1.0593,1.1633;-2.0263,-1.3171,1.1189;-1.5748,-1.4966,-.5906;-4.4045,-1.2058,.3152;-3.8354,-.7662,-1.3153; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0163806046 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6716,.1654,-.0318;1.3121,1.4752,.03;.9762,-1.0152,-.0356;2.7817,1.0558,-.3136;.9364,2.2164,-.6912;1.2369,1.9189,1.0361;2.3735,-1.5204,-.0826;3.2309,-.2797,.3169;2.864,.9814,-1.4107;3.4688,1.8559,.0049;2.5776,-2.3663,.5914;2.6153,-1.8638,-1.102;3.1937,-.1801,1.4152;4.2864,-.4598,.0545;-1.9419,.634,.092;-3.4653,.8452,.1419;-2.1746,-.8924,.1131;-1.3658,1.0733,.9171;-1.5125,.9743,-.863;-3.6546,-.638,-.2398;-3.9047,1.6021,-.5302;-3.8174,1.0561,1.1637;-2.039,-1.3145,1.1199;-1.5844,-1.4937,-.5887;-4.4156,-1.2086,.3131;-3.8463,-.7662,-1.3161; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0163396491 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6773,.1648,-.0334;1.3203,1.4737,.0287;.9869,-1.0154,-.0358;2.7909,1.0553,-.3127;.9458,2.2151,-.6929;1.2438,1.9176,1.0346;2.384,-1.5215,-.0824;3.2411,-.2802,.317;2.8751,.9817,-1.4098;3.477,1.8556,.0071;2.5879,-2.3668,.5923;2.6267,-1.865,-1.1016;3.2053,-.1813,1.4154;4.2963,-.46,.0532;-1.9543,.638,.0918;-3.4843,.8431,.144;-2.1855,-.8892,.1136;-1.3799,1.0795,.9181;-1.53,.9814,-.8622;-3.6664,-.6392,-.2407;-3.9012,1.6022,-.5293;-3.8314,1.0532,1.1659;-2.0508,-1.3103,1.121;-1.5929,-1.4902,-.587;-4.4256,-1.213,.3109;-3.8563,-.7662,-1.3174; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0162880877 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6832,.1633,-.0347;1.3282,1.4724,.0273;.9986,-1.0151,-.0361;2.7999,1.0549,-.312;.9555,2.2142,-.6948;1.2504,1.9168,1.0329;2.3946,-1.5226,-.0823;3.2512,-.2805,.3169;2.8867,.9828,-1.4089;3.4848,1.8556,.0101;2.5993,-2.3674,.5929;2.638,-1.8666,-1.1012;3.2172,-.1824,1.4154;4.3061,-.4599,.0514;-1.9708,.6404,.0936;-3.496,.8436,.1443;-2.197,-.8871,.1143;-1.3943,1.0817,.9179;-1.543,.9827,-.8609;-3.678,-.6398,-.2415;-3.9331,1.601,-.5268;-3.8538,1.0492,1.1662;-2.0639,-1.3079,1.1221;-1.6025,-1.4867,-.5855;-4.4376,-1.2155,.3084;-3.8673,-.7664,-1.3185; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0162454259 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6897,.1618,-.0362;1.3364,1.4709,.0263;1.0101,-1.0146,-.0367;2.8091,1.0544,-.3112;.9638,2.2128,-.6958;1.2566,1.9154,1.0318;2.4053,-1.5237,-.0822;3.2614,-.2809,.317;2.8961,.983,-1.4082;3.4924,1.8558,.0116;2.6083,-2.368,.594;2.6482,-1.8681,-1.1009;3.2272,-.1832,1.4155;4.3159,-.46,.0507;-1.9838,.6435,.0944;-3.5153,.8426,.145;-2.2081,-.8843,.1152;-1.4068,1.085,.9187;-1.5565,.9861,-.8599;-3.6897,-.6405,-.2422;-3.9476,1.6001,-.5246;-3.8571,1.0479,1.1681;-2.0748,-1.3057,1.1228;-1.6109,-1.4829,-.5839;-4.4481,-1.2187,.3063;-3.8763,-.7661,-1.3197; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0161942622 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6948,.1608,-.0381;1.3444,1.469,.0251;1.0211,-1.0149,-.0372;2.8181,1.0539,-.3107;.9741,2.212,-.6968;1.2646,1.9128,1.0307;2.4159,-1.5246,-.0819;3.2715,-.281,.3172;2.9081,.9831,-1.4075;3.5007,1.8556,.0137;2.6195,-2.3678,.5956;2.6611,-1.8697,-1.0999;3.239,-.1838,1.4158;4.3263,-.4596,.0502;-2.0002,.6475,.094;-3.5258,.8415,.1478;-2.2197,-.8818,.1158;-1.4229,1.0913,.9178;-1.5741,.992,-.8596;-3.7014,-.6416,-.2433;-3.9591,1.5987,-.5223;-3.8955,1.0417,1.17;-2.0888,-1.2996,1.1249;-1.6197,-1.4804,-.5805;-4.459,-1.2228,.3031;-3.8871,-.7653,-1.3212; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169777276 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3853,.1979,-.0052;1.235,1.4346,.0452;.8434,-.9964,-.0494;2.68,1.0485,-.3274;.8539,2.215,-.6361;1.194,1.869,1.0612;2.249,-1.4691,-.0803;3.1349,-.264,.3256;2.7446,.9413,-1.4241;3.3694,1.8618,-.0503;2.4294,-2.3211,.595;2.5082,-1.8182,-1.0949;3.0944,-.1523,1.4228;4.1861,-.4699,.067;-1.4518,.5196,.0571;-3.4278,.849,.1408;-2.0432,-.899,.1077;-1.3291,1.1231,.9614;-1.4337,1.0447,-.9035;-3.5094,-.6067,-.2298;-3.725,1.623,-.5732;-3.6419,1.1071,1.1832;-1.9201,-1.2977,1.1259;-1.5058,-1.577,-.575;-4.251,-1.1968,.3303;-3.7094,-.741,-1.3034; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169747966 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3705,.2018,-.0043;1.2363,1.4332,.0451;.8445,-.998,-.0496;2.68,1.0487,-.3274;.8541,2.2134,-.636;1.1947,1.8683,1.061;2.2494,-1.4683,-.0805;3.1351,-.2639,.3257;2.7449,.9411,-1.4241;3.3705,1.8613,-.0509;2.4282,-2.3199,.5958;2.5094,-1.818,-1.0949;3.0942,-.1524,1.4228;4.1862,-.47,.0674;-1.4221,.5114,.0556;-3.4431,.8499,.1411;-2.0426,-.8971,.108;-1.3547,1.1288,.9588;-1.4539,1.0499,-.8992;-3.5087,-.6046,-.2296;-3.725,1.626,-.5753;-3.6412,1.1093,1.1857;-1.9209,-1.2978,1.1256;-1.5106,-1.5778,-.5761;-4.248,-1.1969,.3315;-3.7088,-.7403,-1.3031; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169726851 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3561,.205,-.0035;1.2372,1.4318,.045;.8449,-.9988,-.0498;2.68,1.0488,-.3275;.8546,2.2119,-.6358;1.1955,1.8676,1.0607;2.2497,-1.4674,-.0807;3.1353,-.2638,.3259;2.7451,.9409,-1.4241;3.371,1.861,-.0514;2.4268,-2.3187,.5966;2.5102,-1.8177,-1.0947;3.094,-.1525,1.4229;4.1863,-.4701,.0678;-1.3921,.5031,.0541;-3.4592,.851,.1415;-2.0416,-.895,.1082;-1.3778,1.1309,.9535;-1.4712,1.0521,-.893;-3.5077,-.6022,-.2294;-3.7253,1.6291,-.5774;-3.6407,1.1118,1.1881;-1.9218,-1.2983,1.1252;-1.516,-1.5793,-.577;-4.2442,-1.1973,.3328;-3.708,-.7396,-1.3027; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169727250 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3423,.2076,-.0027;1.2377,1.4304,.045;.8449,-.999,-.05;2.6799,1.0487,-.3275;.8553,2.2107,-.6357;1.1963,1.8668,1.0604;2.2499,-1.4662,-.0808;3.1355,-.2636,.326;2.7454,.9407,-1.4242;3.371,1.8608,-.0517;2.4251,-2.3173,.5973;2.5109,-1.8173,-1.0946;3.0938,-.1525,1.423;4.1865,-.4702,.0683;-1.3621,.4946,.0526;-3.4761,.8522,.1419;-2.04,-.8928,.1084;-1.3973,1.1302,.9467;-1.485,1.052,-.886;-3.5065,-.5994,-.2291;-3.726,1.6325,-.5795;-3.6407,1.1147,1.1904;-1.9226,-1.2989,1.1247;-1.5221,-1.5818,-.5778;-4.2398,-1.1981,.334;-3.7071,-.7387,-1.3021; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169760692 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3292,.2096,-.0019;1.2379,1.4289,.045;.8444,-.9987,-.0501;2.6797,1.0485,-.3277;.8562,2.2097,-.6355;1.1972,1.8658,1.0601;2.2499,-1.4648,-.081;3.1359,-.2634,.3262;2.7456,.9404,-1.4242;3.3705,1.8608,-.0519;2.4232,-2.3158,.5979;2.5113,-1.8167,-1.0945;3.0937,-.1524,1.4231;4.1868,-.4702,.0688;-1.3323,.4858,.0511;-3.4939,.8536,.1424;-2.0379,-.8906,.1085;-1.4127,1.1272,.939;-1.4948,1.0497,-.8787;-3.505,-.5962,-.2287;-3.7271,1.6361,-.5817;-3.6411,1.1179,1.1926;-1.9235,-1.2997,1.1242;-1.5287,-1.5852,-.5784;-4.2344,-1.1993,.3352;-3.706,-.7375,-1.3015; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169838374 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3171,.211,-.0011;1.2376,1.4272,.0449;.8434,-.9979,-.0503;2.6794,1.048,-.3278;.8572,2.2088,-.6353;1.1979,1.8647,1.0599;2.2498,-1.4631,-.0812;3.1362,-.2631,.3264;2.7458,.9399,-1.4243;3.3694,1.861,-.0521;2.421,-2.314,.5985;2.5114,-1.8158,-1.0943;3.0936,-.1522,1.4233;4.1872,-.4702,.0693;-1.3029,.4766,.0495;-3.5129,.8553,.1429;-2.0351,-.8882,.1086;-1.4235,1.122,.9307;-1.5,1.0455,-.8716;-3.5031,-.5925,-.2283;-3.7286,1.6399,-.5838;-3.6421,1.1218,1.1947;-1.9242,-1.3006,1.1236;-1.5361,-1.5896,-.5789;-4.228,-1.2009,.3362;-3.7045,-.736,-1.3007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169967849 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3068,.2117,-.0004;1.237,1.4254,.0449;.842,-.9968,-.0506;2.6789,1.0474,-.3279;.8581,2.208,-.6351;1.1985,1.8633,1.0597;2.2494,-1.461,-.0813;3.1366,-.2628,.3267;2.746,.9393,-1.4244;3.3678,1.8613,-.0522;2.4184,-2.312,.5989;2.5112,-1.8146,-1.0941;3.0935,-.1518,1.4235;4.1876,-.4702,.0699;-1.2744,.467,.0477;-3.5337,.8572,.1435;-2.0316,-.8858,.1086;-1.4294,1.1151,.9223;-1.5004,1.0395,-.8653;-3.5006,-.5883,-.2277;-3.7304,1.644,-.5859;-3.6437,1.1264,1.1967;-1.9246,-1.3014,1.1229;-1.5442,-1.595,-.5794;-4.2203,-1.2029,.3372;-3.7026,-.734,-1.2998; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170151847 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2991,.2117,.0004;1.2359,1.4233,.0449;.8404,-.9957,-.0508;2.6782,1.0467,-.3281;.8587,2.2069,-.6347;1.1988,1.8615,1.0597;2.2486,-1.4585,-.0814;3.1371,-.2624,.327;2.7461,.9385,-1.4246;3.3655,1.8618,-.0523;2.4154,-2.3097,.5991;2.5108,-1.8129,-1.0939;3.0936,-.1512,1.4238;4.188,-.4702,.0705;-1.2475,.4569,.0459;-3.5566,.8595,.1442;-2.0271,-.8834,.1085;-1.4305,1.1067,.9142;-1.4958,1.0322,-.8602;-3.4975,-.5832,-.2269;-3.7327,1.6483,-.5881;-3.6464,1.1319,1.1985;-1.9246,-1.302,1.1222;-1.553,-1.6013,-.5797;-4.2109,-1.2056,.338;-3.6999,-.7312,-1.2987; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170378463 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2952,.2109,.0011;1.2346,1.4209,.045;.8391,-.995,-.0512;2.6772,1.0458,-.3283;.8586,2.2054,-.6343;1.1987,1.8591,1.0597;2.2476,-1.4557,-.0815;3.1376,-.2618,.3275;2.7459,.9374,-1.4247;3.3627,1.8625,-.0526;2.4123,-2.3072,.5992;2.5101,-1.8107,-1.0937;3.0938,-.1504,1.4242;4.1884,-.4702,.0711;-1.2235,.4467,.0438;-3.5824,.8622,.1452;-2.0217,-.8809,.1083;-1.4275,1.0978,.9067;-1.4872,1.0239,-.8571;-3.4935,-.5773,-.2259;-3.7358,1.6529,-.5904;-3.6508,1.1388,1.2001;-1.9237,-1.3023,1.1215;-1.5621,-1.6082,-.5801;-4.1997,-1.2088,.3384;-3.6962,-.7274,-1.2974; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170620538 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2958,.2093,.0017;1.2335,1.4184,.0451;.8386,-.9953,-.0517;2.6761,1.0449,-.3286;.8574,2.2032,-.6338;1.1981,1.8562,1.0599;2.2466,-1.4528,-.0815;3.138,-.261,.3281;2.7453,.936,-1.4249;3.3595,1.8635,-.0533;2.4096,-2.3047,.599;2.5095,-1.8081,-1.0935;3.0942,-.1493,1.4248;4.1886,-.4702,.0715;-1.2036,.4368,.0415;-3.611,.8654,.1464;-2.0156,-.8785,.108;-1.4223,1.0894,.9001;-1.4759,1.0152,-.8563;-3.4888,-.5707,-.2246;-3.7399,1.6575,-.5927;-3.6578,1.1469,1.2013;-1.9215,-1.3019,1.1208;-1.571,-1.6149,-.5805;-4.187,-1.2126,.338;-3.6911,-.7222,-1.296; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170848356 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2999,.2069,.0023;1.2328,1.4157,.0453;.8394,-.9971,-.0522;2.675,1.0443,-.3288;.8552,2.2002,-.6332;1.1972,1.8532,1.0603;2.2461,-1.4504,-.0815;3.1383,-.26,.3288;2.7442,.9343,-1.425;3.3567,1.8645,-.0546;2.4085,-2.3028,.5985;2.5098,-1.8053,-1.0935;3.0946,-.1479,1.4255;4.1886,-.4699,.0719;-1.1883,.4282,.0389;-3.6418,.8688,.148;-2.0094,-.8761,.1077;-1.4157,1.0826,.8941;-1.4635,1.0068,-.8583;-3.4835,-.5633,-.223;-3.7454,1.6616,-.5946;-3.6685,1.1557,1.2021;-1.918,-1.3008,1.1203;-1.5788,-1.6203,-.5812;-4.174,-1.2167,.3365;-3.6846,-.7158,-1.2946; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0171030027 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3055,.2037,.0029;1.2329,1.4132,.0456;.8415,-1.0003,-.0529;2.6743,1.044,-.3292;.8524,2.1965,-.6325;1.1965,1.8503,1.0607;2.247,-1.449,-.0816;3.1386,-.2587,.3297;2.7427,.9325,-1.4253;3.3549,1.8656,-.0565;2.41,-2.3018,.5978;2.5117,-1.8029,-1.0936;3.0948,-.1463,1.4262;4.1887,-.4691,.0725;-1.1762,.4213,.0358;-3.6741,.8719,.15;-2.0036,-.8734,.1075;-1.4097,1.0788,.8883;-1.452,.9995,-.8626;-3.4782,-.5558,-.2212;-3.7525,1.665,-.5955;-3.6831,1.1642,1.2029;-1.9134,-1.299,1.1198;-1.5844,-1.6232,-.5821;-4.1619,-1.2206,.3334;-3.6769,-.7082,-1.2934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0171155489 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3116,.1999,.0034;1.2337,1.4107,.0461;.8448,-1.0045,-.0536;2.674,1.0439,-.3297;.8496,2.1924,-.6318;1.1964,1.8475,1.0613;2.2497,-1.4488,-.0817;3.1391,-.2574,.3306;2.7413,.9306,-1.4257;3.354,1.8666,-.059;2.4144,-2.3017,.5971;2.5158,-1.8011,-1.0938;3.0945,-.1445,1.4271;4.1893,-.4674,.0739;-1.1666,.4166,.0323;-3.707,.8743,.1523;-1.9988,-.87,.1075;-1.404,1.0776,.8817;-1.4414,.9929,-.8684;-3.4737,-.5484,-.2193;-3.7618,1.6677,-.5952;-3.7028,1.1715,1.2037;-1.9084,-1.2963,1.1196;-1.589,-1.6243,-.5832;-4.1513,-1.2249,.3289;-3.6684,-.6996,-1.2926; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0171207291 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3175,.1954,.0039;1.2352,1.408,.0468;.8492,-1.0095,-.0543;2.6745,1.044,-.3305;.8474,2.1882,-.6307;1.1972,1.8444,1.0621;2.2543,-1.4495,-.0818;3.1402,-.2559,.3316;2.7404,.9288,-1.4263;3.3542,1.8676,-.0618;2.4214,-2.3023,.5965;2.5222,-1.8001,-1.0941;3.0938,-.1424,1.428;4.191,-.4649,.0765;-1.1587,.414,.0283;-3.7399,.8757,.1551;-1.9953,-.8655,.1079;-1.4008,1.08,.8739;-1.432,.9873,-.8754;-3.4705,-.5413,-.2177;-3.7743,1.6698,-.593;-3.7282,1.1765,1.2054;-1.9039,-1.2922,1.1198;-1.5942,-1.6233,-.5841;-4.1424,-1.2297,.3229;-3.6599,-.6902,-1.2924; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0171228645 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3223,.1908,.0042;1.2372,1.405,.0475;.8545,-1.0149,-.0548;2.6756,1.0441,-.3313;.8454,2.1842,-.629;1.1984,1.8409,1.0631;2.2605,-1.4508,-.0819;3.142,-.2543,.3327;2.7399,.927,-1.427;3.3548,1.8687,-.0648;2.4312,-2.3038,.5955;2.53,-1.7996,-1.0944;3.0928,-.14,1.4289;4.1938,-.4615,.0802;-1.1519,.4136,.0237;-3.7712,.8756,.1584;-1.9938,-.8597,.1087;-1.3856,1.0834,.8652;-1.415,.981,-.886;-3.4696,-.5349,-.2165;-3.791,1.6706,-.5883;-3.7617,1.1768,1.208;-1.9007,-1.2852,1.121;-1.5978,-1.6198,-.5831;-4.1377,-1.2345,.3146;-3.6525,-.6804,-1.2931; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170933711 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3302,.1852,.0043;1.2396,1.4019,.0484;.8594,-1.0186,-.0555;2.6781,1.0432,-.3323;.8464,2.1792,-.6275;1.2033,1.8345,1.0649;2.2674,-1.4519,-.0822;3.1456,-.2533,.3338;2.7418,.9239,-1.4279;3.3567,1.8693,-.0685;2.4386,-2.3029,.5968;2.5416,-1.7988,-1.0941;3.0922,-.1377,1.4298;4.1991,-.4582,.0863;-1.1495,.4134,.019;-3.7968,.8755,.1621;-1.9927,-.8534,.1096;-1.4308,1.1019,.8508;-1.4394,.9826,-.8884;-3.4686,-.5296,-.2159;-3.8091,1.6753,-.5832;-3.7986,1.1795,1.2126;-1.9005,-1.2782,1.1221;-1.6154,-1.6234,-.5846;-4.1249,-1.2455,.3091;-3.6434,-.6682,-1.2943; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170861229 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3283,.1834,.0042;1.2433,1.3986,.049;.865,-1.0224,-.0561;2.6806,1.0428,-.3335;.8465,2.1775,-.6244;1.2069,1.8302,1.0665;2.2741,-1.453,-.0819;3.1488,-.2522,.3352;2.7429,.9209,-1.4289;3.3591,1.8697,-.0721;2.4504,-2.3049,.5956;2.5503,-1.7991,-1.0937;3.092,-.1352,1.4308;4.2037,-.4553,.0914;-1.1465,.4158,.0138;-3.8187,.8735,.1665;-1.995,-.8483,.1112;-1.3874,1.1001,.8411;-1.4062,.9707,-.9058;-3.4707,-.5251,-.216;-3.8343,1.6727,-.5729;-3.8458,1.1688,1.2167;-1.9009,-1.2667,1.1263;-1.6126,-1.6169,-.5779;-4.1284,-1.2488,.2955;-3.6376,-.6577,-1.2971; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170654250 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3354,.178,.0034;1.2453,1.3953,.0499;.8699,-1.0274,-.0566;2.683,1.042,-.3344;.8469,2.175,-.6218;1.2082,1.8261,1.0676;2.2816,-1.4534,-.0816;3.1532,-.2508,.3365;2.7435,.9192,-1.4297;3.3594,1.8711,-.0743;2.4586,-2.3062,.5942;2.556,-1.7975,-1.0943;3.0938,-.133,1.4319;4.2082,-.4527,.0939;-1.1396,.4173,.0073;-3.8445,.8701,.1719;-1.9978,-.8395,.1141;-1.3896,1.1138,.8299;-1.3924,.9664,-.9176;-3.4744,-.5207,-.2179;-3.852,1.6785,-.5656;-3.8896,1.1575,1.2271;-1.9061,-1.2525,1.132;-1.6137,-1.6147,-.5673;-4.1315,-1.2517,.2832;-3.6345,-.6481,-1.3007; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170298967 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3374,.1737,.0026;1.2498,1.3909,.0503;.8771,-1.0301,-.0566;2.6869,1.0409,-.3349;.85,2.1708,-.62;1.213,1.8198,1.0688;2.2892,-1.4542,-.0807;3.1587,-.2499,.3381;2.7472,.9163,-1.4301;3.3619,1.8715,-.0765;2.4659,-2.306,.5962;2.5659,-1.7974,-1.0932;3.0971,-.1313,1.4332;4.2145,-.4509,.0978;-1.1389,.4197,-.0008;-3.8668,.8674,.1783;-2.0004,-.8312,.116;-1.3817,1.1214,.8103;-1.3976,.9654,-.9318;-3.4766,-.5161,-.2199;-3.8891,1.6791,-.5456;-3.9394,1.1401,1.236;-1.9129,-1.2342,1.1382;-1.6251,-1.6194,-.5591;-4.1259,-1.2621,.2726;-3.6296,-.6358,-1.3047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0170048116 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3403,.1704,.0003;1.2526,1.3878,.0507;.8808,-1.0334,-.0575;2.6902,1.0399,-.3357;.8523,2.1694,-.6175;1.2164,1.814,1.0704;2.2957,-1.4541,-.0798;3.1639,-.2492,.3389;2.75,.9136,-1.4307;3.3641,1.8721,-.079;2.4751,-2.3063,.5962;2.5738,-1.797,-1.0922;3.1013,-.1294,1.4339;4.2203,-.4489,.1;-1.1331,.421,-.0068;-3.888,.8622,.1852;-2.0049,-.8237,.1204;-1.3869,1.1409,.8003;-1.3671,.9518,-.9436;-3.4803,-.5117,-.2233;-3.9045,1.6859,-.5374;-3.9938,1.1227,1.2423;-1.919,-1.2168,1.1467;-1.6247,-1.6136,-.5446;-4.1292,-1.2647,.2557;-3.6225,-.6222,-1.3109; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169730689 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3455,.1667,-.0004;1.2559,1.3848,.051;.886,-1.0366,-.0572;2.6938,1.0389,-.3359;.8548,2.1673,-.6156;1.2195,1.8094,1.0714;2.302,-1.4546,-.0786;3.169,-.2486,.3401;2.7528,.9116,-1.4309;3.3661,1.8727,-.0805;2.4816,-2.3065,.5974;2.5805,-1.7968,-1.091;3.1061,-.1279,1.4349;4.2255,-.4477,.1012;-1.1331,.4233,-.0157;-3.9076,.8589,.1931;-2.0081,-.8157,.1239;-1.3697,1.1449,.7785;-1.3838,.9504,-.9625;-3.4822,-.508,-.2272;-3.932,1.6875,-.519;-4.0396,1.1029,1.2534;-1.9299,-1.1956,1.1562;-1.6313,-1.6214,-.5288;-4.1305,-1.273,.2358;-3.6137,-.6067,-1.3176; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169455523 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3435,.1644,-.0039;1.2596,1.3811,.0512;.8914,-1.0377,-.0579;2.6977,1.0377,-.3358;.8588,2.1651,-.6138;1.2225,1.8035,1.0724;2.3078,-1.455,-.077;3.1745,-.2485,.3412;2.757,.9097,-1.4306;3.3687,1.8727,-.0809;2.4874,-2.3065,.5998;2.5874,-1.7976,-1.089;3.1116,-.1272,1.436;4.231,-.4475,.1023;-1.1291,.425,-.0246;-3.9258,.8535,.2003;-2.0121,-.8085,.1293;-1.3826,1.1649,.7631;-1.3607,.9382,-.9732;-3.4842,-.503,-.2311;-3.9657,1.6895,-.495;-4.0761,1.0777,1.2622;-1.9375,-1.1753,1.1664;-1.6379,-1.6226,-.5129;-4.129,-1.2812,.2161;-3.6035,-.5884,-1.3242; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169284574 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3507,.1622,-.006;1.263,1.3793,.0506;.8938,-1.0405,-.0581;2.7017,1.0367,-.3363;.8631,2.1645,-.6134;1.2262,1.7995,1.0727;2.3129,-1.4548,-.0748;3.1797,-.2481,.3422;2.7614,.9076,-1.431;3.3713,1.8731,-.0819;2.4918,-2.3051,.6035;2.5938,-1.7993,-1.0858;3.1172,-.1255,1.4368;4.2363,-.447,.1033;-1.1294,.4257,-.0318;-3.9458,.8477,.2114;-2.0164,-.8013,.1336;-1.3694,1.169,.7443;-1.3671,.9289,-.9911;-3.486,-.4988,-.2379;-3.9689,1.6995,-.4846;-4.1199,1.0586,1.2707;-1.9489,-1.1541,1.1765;-1.6413,-1.6258,-.4943;-4.129,-1.286,.1934;-3.5934,-.5713,-1.3332; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0169036414 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3484,.1597,-.0086;1.265,1.3764,.0508;.8985,-1.0417,-.0587;2.7044,1.0358,-.3355;.8648,2.163,-.6117;1.2268,1.7953,1.0735;2.3171,-1.4559,-.0731;3.1837,-.2484,.3431;2.7641,.9066,-1.4302;3.3731,1.873,-.0816;2.4973,-2.306,.6054;2.5987,-1.8009,-1.0837;3.1224,-.1251,1.4377;4.24,-.4468,.103;-1.1238,.4281,-.0425;-3.9596,.8418,.2186;-2.0197,-.7939,.1399;-1.3704,1.1909,.7229;-1.3567,.9173,-1.0089;-3.487,-.494,-.2419;-4.0079,1.6918,-.4546;-4.1498,1.0287,1.2813;-1.9587,-1.1297,1.1888;-1.6431,-1.6287,-.4733;-4.1322,-1.2935,.1653;-3.5795,-.5484,-1.3403; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 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 -0.0168886529 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= 229 229 229 229 229 MxSgAt= 26 MxSgA2= 26. 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3541,.1585,-.0121;1.2697,1.3744,.0493;.902,-1.0429,-.0588;2.7092,1.0344,-.3359;.8711,2.1618,-.6127;1.2306,1.7917,1.0725;2.3217,-1.4562,-.07;3.1888,-.2485,.3445;2.7698,.9046,-1.4304;3.3765,1.8726,-.0816;2.4986,-2.3045,.6113;2.6042,-1.8036,-1.0795;3.1271,-.1241,1.439;4.245,-.4479,.1047;-1.128,.4291,-.0505;-3.9798,.8353,.23;-2.0235,-.7863,.1439;-1.3705,1.1938,.7058;-1.3492,.9086,-1.0204;-3.4875,-.49,-.2491;-4.0183,1.707,-.435;-4.1763,1.0055,1.2934;-1.9684,-1.1095,1.197;-1.6531,-1.6345,-.4578;-4.126,-1.3021,.1442;-3.569,-.5314,-1.3481; 1 open 1 0 1 -389.967225832607 -390.011128486215 -0.043902653608 -390.064780112533 -0.053651626318 -390.069930771307 -0.005150658775 -390.071216379534 -0.001285608227 -390.071820066354 -0.000603686820 -390.072193204567 -0.000373138213 -390.072351282584 -0.000158078017 -390.072408475565 -0.000057192981 -390.072429665046 -0.000021189481 -390.072435823608 -0.000006158562 -390.072438536473 -0.000002712865 -390.072439346636 -0.000000810163 -390.072400721300 0.000038625336 -390.072400939703 -0.000000218404 -390.072400951753 -0.000000012050 -390.072400955426 -0.000000003673 -390.072400958003 -0.000000002576 -390.072400959230 -0.000000001227 -390.072400960089 -0.000000000860 -390.072400960494 -0.000000000405 -390.072400960638 -0.000000000144 -390.072400960716 -0.000000000078 -390.072400960734 -0.000000000018 -390.072400960746 -0.000000000012 -390.072400960746 0.000000000001 -390.072400961 26 0.5172 3.852861778420e+02 -1.926524421710e+03 6.383184550429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.5172 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109007. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.94D-01 1.86D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 2.89D-02 5.94D-02. 75 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 1.25D-03 7.31D-03. 75 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.93D-05 6.49D-04. 75 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 2.23D-07 4.28D-05. 75 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 2.34D-09 4.32D-06. 75 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 2.14D-11 4.55D-07. 34 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 1.72D-13 3.76D-08. 3 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 1.26D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 562 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 173.069 -30.076 133.842 -2.776 2.370 99.081 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 C C C C H H C C H H H H H H C C C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.20480 0.05121 0.33491 -0.01301 -0.00239 -0.00215 0.00875 0.02744 0.00027 0.00040 0.00357 0.00147 -0.00054 0.00216 -0.01832 -0.22954 -0.07597 -0.01703 -0.01296 0.02449 0.00535 0.00586 0.00066 -0.00033 -0.00326 -0.00055 -115.11549 28.78458 188.25004 -7.31504 -5.33409 -4.80290 4.91999 15.42517 0.59985 0.89375 7.97006 3.27536 -1.21515 4.83503 -10.29558 -129.02618 -42.70276 -38.06173 -28.97174 13.76497 11.95001 13.08609 1.48499 -0.74710 -7.29686 -1.23222 -41.07607 10.27106 67.17229 -2.61019 -1.90334 -1.71380 1.75557 5.50408 0.21404 0.31891 2.84392 1.16873 -0.43360 1.72526 -3.67372 -46.03975 -15.23741 -13.58137 -10.33784 4.91168 4.26406 4.66944 0.52988 -0.26658 -2.60370 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-0.033889 -0.000496 -0.004842 0.003322 -0.000381 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 0.069223 0.033522 0.473910 0.006629 -0.003032 -0.001328 0.005646 0.036016 0.002000 0.000629 -0.008234 -0.002766 0.003672 0.000777 -0.090045 -0.051928 0.009394 -0.002317 -0.003406 -0.009799 0.010099 0.000426 0.002019 0.001985 -0.003404 -0.002291 0.003603 0.002186 0.016133 0.004058 0.003002 -0.001565 -0.000768 0.010307 -0.000022 -0.000067 0.006374 -0.007802 0.002269 -0.001170 -0.011763 0.020426 -0.009465 -0.001104 0.002663 -0.000596 -0.010999 0.013546 -0.005458 0.004818 0.000181 -0.000371 0.006517 0.003132 0.009739 -0.000970 -0.001813 0.001198 -0.002071 0.011183 -0.002225 -0.000415 -0.004059 0.003908 0.003495 0.001350 0.002303 0.001141 0.018145 0.007735 -0.007506 -0.002132 0.035052 -0.015469 0.004127 -0.000802 0.000257 -0.006481 0.9899 -0.1413 -0.0095 0.0048 -0.0334 0.9994 0.1415 0.9894 0.0324 -0.2581 0.0215 0.2366 -34.629 2.881 31.749 -12.357 1.028 11.329 -11.551 0.961 10.59 1 C 13 -0.1145 0.0125 0.9933 0.8493 -0.5174 0.1044 0.5153 0.8556 0.0486 -0.027 -0.0245 0.0515 -3.622 -3.29 6.912 -1.292 -1.174 2.466 -1.208 -1.097 2.305 2 C 13 -0.6898 0.7237 0.0215 -0.0027 -0.0323 0.9995 0.724 0.6894 0.0242 -0.3795 -0.1904 0.5699 -50.929 -25.552 76.481 -18.173 -9.118 27.29 -16.988 -8.523 25.511 3 C 13 0.9319 -0.279 -0.232 0.2114 -0.1021 0.9721 0.2949 0.9549 0.0361 -0.0145 0.004 0.0105 -1.942 0.534 1.407 -0.693 0.191 0.502 -0.648 0.178 0.469 4 C 13 0.8775 0.3257 -0.352 0.0314 0.6934 0.7199 -0.4785 0.6428 -0.5983 -0.0048 -6.0E-4 0.0054 -2.552 -0.315 2.867 -0.911 -0.112 1.023 -0.851 -0.105 0.956 5 H 1 0.9723 0.1711 0.1593 -0.0739 0.8715 -0.4848 -0.2217 0.4596 0.86 -0.0051 8.0E-4 0.0042 -2.702 0.434 2.268 -0.964 0.155 0.809 -0.901 0.145 0.756 6 H 1 -0.0578 0.9217 0.3836 0.0362 -0.382 0.9234 0.9977 0.0673 -0.0113 -0.0303 -0.0246 0.055 -4.07 -3.307 7.376 -1.452 -1.18 2.632 -1.357 -1.103 2.46 7 C 13 0.7649 -0.5977 -0.2401 0.0522 -0.3141 0.948 0.642 0.7376 0.209 -0.026 -0.0241 0.0501 -3.488 -3.238 6.726 -1.245 -1.155 2.4 -1.163 -1.08 2.244 8 C 13 0.6508 -0.4723 -0.5945 0.694 0.0524 0.7181 0.308 0.8799 -0.3619 -0.0029 -0.0014 0.0043 -1.553 -0.721 2.274 -0.554 -0.257 0.811 -0.518 -0.24 0.758 9 H 1 0.9766 -0.2132 -0.0282 0.0651 0.1682 0.9836 0.205 0.9624 -0.1782 -0.0013 -5.0E-4 0.0018 -0.694 -0.292 0.985 -0.247 -0.104 0.352 -0.231 -0.097 0.329 10 H 1 -0.3853 0.0743 0.9198 0.5126 0.8461 0.1464 0.7673 -0.5279 0.3641 -0.0081 -0.0062 0.0143 -4.3 -3.308 7.608 -1.534 -1.18 2.715 -1.434 -1.104 2.538 11 H 1 -0.1845 0.7675 -0.6139 0.5641 0.5942 0.5734 0.8048 -0.2405 -0.5426 -0.008 -0.0044 0.0125 -4.294 -2.37 6.664 -1.532 -0.846 2.378 -1.432 -0.791 2.223 12 H 1 -0.5593 0.8067 -0.1909 0.684 0.319 -0.656 0.4683 0.4975 0.7302 -0.0053 -0.0013 0.0066 -2.849 -0.683 3.532 -1.016 -0.244 1.26 -0.95 -0.228 1.178 13 H 1 0.1582 -0.5093 0.8459 -0.011 0.8557 0.5173 0.9873 0.0911 -0.1298 -0.0041 -8.0E-4 0.0049 -2.182 -0.427 2.609 -0.779 -0.152 0.931 -0.728 -0.142 0.87 14 H 1 0.2507 0.6359 0.7299 0.212 0.6996 -0.6824 0.9446 -0.3258 -0.0406 -0.0992 -0.0959 0.195 -13.31 -12.863 26.173 -4.749 -4.59 9.339 -4.44 -4.291 8.73 15 C 13 0.9978 0.0618 -0.0245 0.0228 0.0271 0.9994 -0.0625 0.9977 -0.0256 -0.5594 0.2772 0.2821 -75.062 37.204 37.858 -26.784 13.275 13.509 -25.038 12.41 12.628 16 C 13 -0.2603 0.886 -0.3838 0.8429 0.4023 0.3572 -0.4709 0.2306 0.8515 -0.035 0.0115 0.0235 -4.69 1.537 3.153 -1.674 0.548 1.125 -1.565 0.513 1.052 17 C 13 0.9878 0.1552 -0.0081 0.109 -0.6544 0.7482 -0.1109 0.74 0.6634 -0.0097 -0.003 0.0127 -5.179 -1.609 6.788 -1.848 -0.574 2.422 -1.728 -0.537 2.264 18 H 1 0.9794 0.1876 -0.0745 -0.0851 0.7182 0.6906 0.183 -0.67 0.7194 -0.0106 -0.0026 0.0132 -5.653 -1.39 7.042 -2.017 -0.496 2.513 -1.885 -0.464 2.349 19 H 1 0.5575 0.8164 0.1506 -0.1658 -0.0683 0.9838 0.8135 -0.5734 0.0973 -0.0118 0.0022 0.0096 -1.582 0.299 1.283 -0.564 0.107 0.458 -0.528 0.1 0.428 20 C 13 -0.3482 0.6761 -0.6493 0.9369 0.274 -0.2172 -0.0311 0.684 0.7288 -0.0405 0.0052 0.0353 -21.587 2.753 18.834 -7.703 0.982 6.72 -7.201 0.918 6.282 21 H 1 -0.2919 0.1998 0.9354 0.9528 0.1457 0.2662 -0.0831 0.9689 -0.233 -0.0414 0.0061 0.0353 -22.1 3.273 18.827 -7.886 1.168 6.718 -7.372 1.092 6.28 22 H 1 -0.2848 0.7936 -0.5377 0.394 0.6082 0.689 0.8739 -0.0156 -0.4859 -0.0095 0.0 0.0095 -5.057 0.014 5.043 -1.804 0.005 1.8 -1.687 0.005 1.682 23 H 1 -0.1028 0.9766 0.1889 -0.1938 -0.206 0.9592 0.9756 0.062 0.2105 -0.0116 -0.0056 0.0173 -6.196 -3.011 9.207 -2.211 -1.074 3.285 -2.067 -1.004 3.071 24 H 1 0.2806 0.9595 -0.0263 -0.0651 0.0464 0.9968 0.9576 -0.278 0.0755 -0.008 0.0033 0.0047 -4.263 1.773 2.491 -1.521 0.633 0.889 -1.422 0.591 0.831 25 H 1 -2.62029259e-02 3.97734380e-01 3.87696783e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 -0.000000092 -0.000000169 0.000000020 -0.000000133 -0.000000155 0.000000613 0.000000112 -0.000000124 -0.000000106 0.000000624 -0.000000142 0.000000355 0.000000240 0.000000145 0.000000471 0.000000017 -0.000000248 0.000000661 -0.000000418 0.000000512 -0.000000902 -0.000000632 -0.000000284 0.000000768 0.000000166 0.000000142 0.000000430 0.000000050 -0.000000312 0.000000813 -0.000000061 -0.000000757 0.000000104 -0.000000041 0.000000065 0.000000133 -0.000000184 -0.000000487 0.000000248 0.000000415 -0.000000360 0.000000138 0.000000023 0.000000207 0.000000093 0.000000160 0.000000344 0.000000149 0.000000278 -0.000000002 -0.000001026 -0.000000098 -0.000000185 -0.000000023 0.000000175 0.000000202 0.000000122 -0.000000340 0.000000089 -0.000000733 0.000000103 0.000000518 -0.000000292 -0.000000068 -0.000000040 -0.000000183 -0.000000212 -0.000000173 -0.000000216 -0.000000149 0.000000395 -0.000000372 -0.000000052 0.000000269 -0.000000862 0.000000115 0.000000549 -0.000000403 0.000001026 0.000000370 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -389.956942945749 -390.003796185094 -0.046853239345 -390.063661179292 -0.059864994199 -390.069812667182 -0.006151487890 -390.071846473656 -0.002033806474 -390.073074339293 -0.001227865637 -390.073882993299 -0.000808654005 -390.074305906923 -0.000422913625 -390.074527054206 -0.000221147283 -390.074672796119 -0.000145741913 -390.074723203223 -0.000050407104 -390.074753414453 -0.000030211230 -390.074760300952 -0.000006886499 -390.074761234547 -0.000000933595 -390.074728910081 0.000032324466 -390.074729132227 -0.000000222146 -390.074729138870 -0.000000006642 -390.074729144229 -0.000000005360 -390.074729145468 -0.000000001239 -390.074729146275 -0.000000000807 -390.074729147024 -0.000000000749 -390.074729147629 -0.000000000605 -390.074729148182 -0.000000000552 -390.074729148796 -0.000000000615 -390.074729149293 -0.000000000497 -390.074729149557 -0.000000000264 -390.074729149600 -0.000000000043 -390.074729149607 -0.000000000007 -390.074729149608 -0.000000000001 -390.074729150 29 0.2252 3.852667080153e+02 -1.926879058622e+03 6.385039080355e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.2252 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -389.947515272923 -389.998014097127 -0.050498824204 -390.065334345991 -0.067320248864 -390.072772366003 -0.007438020012 -390.075547788824 -0.002775422821 -390.077561094531 -0.002013305707 -390.078797128811 -0.001236034279 -390.079582203205 -0.000785074394 -390.080098015186 -0.000515811981 -390.080491226965 -0.000393211779 -390.080676575988 -0.000185349023 -390.080841578490 -0.000165002503 -390.080955516534 -0.000113938044 -390.080991641704 -0.000036125169 -390.081006402621 -0.000014760918 -390.081013281209 -0.000006878588 -390.081016804243 -0.000003523034 -390.081017631357 -0.000000827115 -390.080961945682 0.000055685676 -390.080962182273 -0.000000236591 -390.080962187542 -0.000000005268 -390.080962190069 -0.000000002528 -390.080962190748 -0.000000000679 -390.080962191011 -0.000000000263 -390.080962191200 -0.000000000189 -390.080962191381 -0.000000000181 -390.080962191599 -0.000000000219 -390.080962191877 -0.000000000278 -390.080962192410 -0.000000000533 -390.080962193751 -0.000000001341 -390.080962195468 -0.000000001716 -390.080962196137 -0.000000000670 -390.080962196196 -0.000000000059 -390.080962196198 -0.000000000002 -390.080962196 34 0.0000 3.852777591510e+02 -1.927367867968e+03 6.387384624366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.940843329791 -389.994931830350 -0.054088500559 -390.069533905267 -0.074602074916 -390.078059139362 -0.008525234095 -390.081387057976 -0.003327918614 -390.084009071060 -0.002622013084 -390.085534406845 -0.001525335786 -390.086636658535 -0.001102251690 -390.087357134258 -0.000720475723 -390.087816154976 -0.000459020718 -390.088066519833 -0.000250364857 -390.088246307416 -0.000179787583 -390.088287642469 -0.000041335053 -390.088292203791 -0.000004561322 -390.088254558257 0.000037645534 -390.088254808648 -0.000000250391 -390.088254823613 -0.000000014965 -390.088254848463 -0.000000024850 -390.088254858296 -0.000000009833 -390.088254872653 -0.000000014357 -390.088254884920 -0.000000012267 -390.088254894851 -0.000000009930 -390.088254911584 -0.000000016733 -390.088254932876 -0.000000021293 -390.088254936496 -0.000000003620 -390.088254937132 -0.000000000636 -390.088254937250 -0.000000000118 -390.088254937281 -0.000000000031 -390.088254937290 -0.000000000009 -390.088254937281 0.000000000009 -390.088254937 30 -0.0000 3.853345886844e+02 -1.927902205345e+03 6.389667181614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.940743627224 -389.996851765085 -0.056108137861 -390.075969623975 -0.079117858891 -390.084943205730 -0.008973581755 -390.088521234608 -0.003578028879 -390.091378021546 -0.002856786938 -390.093073243560 -0.001695222015 -390.094374131118 -0.001300887558 -390.095059714177 -0.000685583059 -390.095507215395 -0.000447501218 -390.095762843200 -0.000255627805 -390.095836685959 -0.000073842759 -390.095848056253 -0.000011370294 -390.095826697565 0.000021358689 -390.095827095027 -0.000000397462 -390.095827114581 -0.000000019555 -390.095827166703 -0.000000052122 -390.095827174374 -0.000000007671 -390.095827179179 -0.000000004805 -390.095827180881 -0.000000001703 -390.095827181743 -0.000000000862 -390.095827182796 -0.000000001053 -390.095827183827 -0.000000001031 -390.095827184530 -0.000000000702 -390.095827185159 -0.000000000630 -390.095827185456 -0.000000000296 -390.095827185496 -0.000000000040 -390.095827185506 -0.000000000011 -390.095827185502 0.000000000004 -390.095827186 29 -0.0000 3.853676643473e+02 -1.928208058144e+03 6.390915674064e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.942436984278 -390.000174997032 -0.057738012754 -390.082546867402 -0.082371870369 -390.091838762035 -0.009291894633 -390.095613404496 -0.003774642461 -390.098586471419 -0.002973066923 -390.100484198179 -0.001897726761 -390.101923080313 -0.001438882133 -390.102580070625 -0.000656990312 -390.103033517638 -0.000453447014 -390.103209964705 -0.000176447067 -390.103248424159 -0.000038459454 -390.103250089324 -0.000001665165 -390.103208747034 0.000041342290 -390.103209009073 -0.000000262039 -390.103209024407 -0.000000015333 -390.103209031545 -0.000000007139 -390.103209034078 -0.000000002533 -390.103209035677 -0.000000001599 -390.103209036462 -0.000000000786 -390.103209036780 -0.000000000317 -390.103209037057 -0.000000000278 -390.103209037260 -0.000000000202 -390.103209037390 -0.000000000131 -390.103209037562 -0.000000000172 -390.103209037659 -0.000000000097 -390.103209037669 -0.000000000011 -390.103209037674 -0.000000000004 -390.103209037672 0.000000000001 -390.103209038 29 -0.0000 3.854105032891e+02 -1.928544980761e+03 6.392273842392e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.945992887592 -390.004683255722 -0.058690368130 -390.088649315266 -0.083966059544 -390.098268795925 -0.009619480659 -390.102207260573 -0.003938464649 -390.105273188026 -0.003065927453 -390.107343106052 -0.002069918025 -390.108837339130 -0.001494233078 -390.109481565229 -0.000644226099 -390.109904110452 -0.000422545223 -390.110054375686 -0.000150265234 -390.110077744547 -0.000023368862 -390.110078805736 -0.000001061189 -390.110025900594 0.000052905143 -390.110026224871 -0.000000324277 -390.110026224161 0.000000000709 -390.110026250625 -0.000000026463 -390.110026252869 -0.000000002244 -390.110026253966 -0.000000001097 -390.110026254587 -0.000000000621 -390.110026254859 -0.000000000272 -390.110026255010 -0.000000000151 -390.110026255139 -0.000000000129 -390.110026255257 -0.000000000119 -390.110026255360 -0.000000000102 -390.110026255404 -0.000000000044 -390.110026255415 -0.000000000011 -390.110026255419 -0.000000000004 -390.110026255 28 0.0000 3.854516731241e+02 -1.928817902539e+03 6.393315223000e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.949410988476 -390.008847277464 -0.059436288987 -390.093681019335 -0.084833741872 -390.103740621836 -0.010059602501 -390.107820066655 -0.004079444819 -390.111003167247 -0.003183100592 -390.113242644895 -0.002239477649 -390.114774397257 -0.001531752361 -390.115400217646 -0.000625820390 -390.115821835796 -0.000421618150 -390.115952427176 -0.000130591380 -390.115965956685 -0.000013529508 -390.115905822285 0.000060134400 -390.115906113244 -0.000000290959 -390.115906108633 0.000000004611 -390.115906158120 -0.000000049487 -390.115906164239 -0.000000006119 -390.115906167995 -0.000000003756 -390.115906170098 -0.000000002103 -390.115906172096 -0.000000001998 -390.115906174251 -0.000000002155 -390.115906175433 -0.000000001182 -390.115906176055 -0.000000000622 -390.115906176156 -0.000000000101 -390.115906176172 -0.000000000016 -390.115906176167 0.000000000005 -390.115906176175 -0.000000000008 -390.115906176 27 0.0000 3.854973566536e+02 -1.929008676451e+03 6.393923655278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.952071248922 -390.012141850164 -0.060070601242 -390.097444617304 -0.085302767140 -390.108029186479 -0.010584569175 -390.112226091864 -0.004196905385 -390.115541304807 -0.003315212943 -390.117914621261 -0.002373316455 -390.119471330292 -0.001556709031 -390.120101105394 -0.000629775102 -390.120495744098 -0.000394638704 -390.120608883703 -0.000113139606 -390.120618968873 -0.000010085169 -390.120553093347 0.000065875526 -390.120553384363 -0.000000291016 -390.120553392729 -0.000000008366 -390.120553405400 -0.000000012671 -390.120553408705 -0.000000003306 -390.120553411566 -0.000000002861 -390.120553414274 -0.000000002708 -390.120553416745 -0.000000002472 -390.120553418807 -0.000000002061 -390.120553420308 -0.000000001501 -390.120553420691 -0.000000000383 -390.120553420756 -0.000000000065 -390.120553420765 -0.000000000009 -390.120553420768 -0.000000000003 -390.120553421 26 0.0000 3.855397990187e+02 -1.928989282074e+03 6.393496833547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.952982693955 -390.013834737072 -0.060852043117 -390.100115283880 -0.086280546808 -390.110998050255 -0.010882766375 -390.115314370874 -0.004316320619 -390.118768847423 -0.003454476549 -390.121232752246 -0.002463904824 -390.122804672599 -0.001571920352 -390.123420919190 -0.000616246591 -390.123790160041 -0.000369240851 -390.123894141137 -0.000103981096 -390.123901465279 -0.000007324142 -390.123840510852 0.000060954427 -390.123840811563 -0.000000300711 -390.123840813702 -0.000000002139 -390.123840837077 -0.000000023374 -390.123840840330 -0.000000003253 -390.123840843333 -0.000000003003 -390.123840846294 -0.000000002961 -390.123840849169 -0.000000002875 -390.123840851357 -0.000000002187 -390.123840852707 -0.000000001350 -390.123840852941 -0.000000000235 -390.123840852974 -0.000000000032 -390.123840852982 -0.000000000008 -390.123840853 25 0.0000 3.855814119652e+02 -1.928553055972e+03 6.391006741301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.953733774809 -390.015004326501 -0.061270551692 -390.101557082483 -0.086552755982 -390.112923682802 -0.011366600320 -390.117311951801 -0.004388268999 -390.120875016304 -0.003563064503 -390.123412158071 -0.002537141767 -390.124988966561 -0.001576808490 -390.125586679800 -0.000597713238 -390.125958434953 -0.000371755153 -390.126045579473 -0.000087144521 -390.126051593886 -0.000006014413 -390.125999569155 0.000052024731 -390.125999892499 -0.000000323344 -390.125999884956 0.000000007543 -390.125999929648 -0.000000044692 -390.125999933303 -0.000000003655 -390.125999935457 -0.000000002154 -390.125999936994 -0.000000001537 -390.125999938197 -0.000000001203 -390.125999939358 -0.000000001162 -390.125999940188 -0.000000000830 -390.125999940482 -0.000000000294 -390.125999940537 -0.000000000055 -390.125999940544 -0.000000000007 -390.125999941 25 0.0000 3.855810753238e+02 -1.927385936892e+03 6.385086122203e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.953261161033 -390.015175383547 -0.061914222514 -390.103001838851 -0.087826455304 -390.114324904868 -0.011323066017 -390.118816474417 -0.004491569549 -390.122474027990 -0.003657553572 -390.125094725929 -0.002620697939 -390.126659996430 -0.001565270502 -390.127227111503 -0.000567115073 -390.127563034567 -0.000335923064 -390.127639180921 -0.000076146353 -390.127643944065 -0.000004763144 -390.127608650552 0.000035293513 -390.127608948096 -0.000000297544 -390.127608941751 0.000000006345 -390.127608986410 -0.000000044659 -390.127608990464 -0.000000004054 -390.127608993054 -0.000000002591 -390.127608994754 -0.000000001699 -390.127608995955 -0.000000001202 -390.127608996984 -0.000000001029 -390.127608997694 -0.000000000710 -390.127608997954 -0.000000000260 -390.127608998010 -0.000000000057 -390.127608998023 -0.000000000013 -390.127608998 25 0.0000 3.855887365200e+02 -1.925712373250e+03 6.376665388363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.954659160382 -390.016545448311 -0.061886287929 -390.104241170940 -0.087695722629 -390.115821675837 -0.011580504897 -390.120365318451 -0.004543642614 -390.124056705542 -0.003691387091 -390.126684752419 -0.002628046877 -390.128245444017 -0.001560691598 -390.128809760546 -0.000564316529 -390.129133700346 -0.000323939800 -390.129207738471 -0.000074038125 -390.129212273412 -0.000004534941 -390.129180950480 0.000031322932 -390.129181222207 -0.000000271727 -390.129181222359 -0.000000000153 -390.129181247601 -0.000000025241 -390.129181250817 -0.000000003217 -390.129181253341 -0.000000002523 -390.129181255196 -0.000000001855 -390.129181256508 -0.000000001312 -390.129181257562 -0.000000001055 -390.129181258341 -0.000000000779 -390.129181258568 -0.000000000227 -390.129181258611 -0.000000000043 -390.129181258614 -0.000000000003 -390.129181259 25 0.0000 3.855624384212e+02 -1.923869695164e+03 6.367561398481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.955722817576 -390.017665436819 -0.061942619243 -390.105760756911 -0.088095320092 -390.117126394358 -0.011365637447 -390.121720578170 -0.004594183812 -390.125426191788 -0.003705613618 -390.128076957867 -0.002650766078 -390.129633192457 -0.001556234591 -390.130193100529 -0.000559908072 -390.130508584890 -0.000315484361 -390.130578453803 -0.000069868912 -390.130583182681 -0.000004728878 -390.130542887588 0.000040295092 -390.130543136976 -0.000000249388 -390.130543144684 -0.000000007708 -390.130543156494 -0.000000011810 -390.130543159699 -0.000000003205 -390.130543162383 -0.000000002684 -390.130543164380 -0.000000001997 -390.130543165677 -0.000000001297 -390.130543166694 -0.000000001017 -390.130543167460 -0.000000000766 -390.130543167697 -0.000000000237 -390.130543167736 -0.000000000039 -390.130543167744 -0.000000000008 -390.130543168 25 0.0000 3.855489318764e+02 -1.921975418974e+03 6.358133423973e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.956714778124 -390.018700524460 -0.061985746336 -390.106850152466 -0.088149628006 -390.118327321146 -0.011477168680 -390.122961771777 -0.004634450631 -390.126662464775 -0.003700692999 -390.129321313647 -0.002658848871 -390.130886430971 -0.001565117324 -390.131447440758 -0.000561009787 -390.131754977528 -0.000307536771 -390.131824391423 -0.000069413894 -390.131828580156 -0.000004188733 -390.131784372100 0.000044208057 -390.131784651473 -0.000000279374 -390.131784653026 -0.000000001553 -390.131784682204 -0.000000029179 -390.131784686658 -0.000000004454 -390.131784689854 -0.000000003195 -390.131784692158 -0.000000002305 -390.131784693729 -0.000000001571 -390.131784695054 -0.000000001325 -390.131784695912 -0.000000000858 -390.131784696172 -0.000000000260 -390.131784696216 -0.000000000044 -390.131784696220 -0.000000000004 -390.131784696 25 0.0000 3.855400864352e+02 -1.920185108996e+03 6.349219250705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.958458766841 -390.020204320713 -0.061745553872 -390.108470964444 -0.088266643731 -390.119485794587 -0.011014830144 -390.124141450445 -0.004655655858 -390.127789297846 -0.003647847401 -390.130434589752 -0.002645291906 -390.131998575978 -0.001563986226 -390.132561587536 -0.000563011559 -390.132867564131 -0.000305976595 -390.132938508673 -0.000070944542 -390.132943263867 -0.000004755193 -390.132894298872 0.000048964994 -390.132894569400 -0.000000270527 -390.132894583695 -0.000000014295 -390.132894589902 -0.000000006207 -390.132894593101 -0.000000003199 -390.132894595863 -0.000000002761 -390.132894597932 -0.000000002069 -390.132894599237 -0.000000001305 -390.132894600358 -0.000000001121 -390.132894601291 -0.000000000933 -390.132894601533 -0.000000000242 -390.132894601573 -0.000000000040 -390.132894601577 -0.000000000004 -390.132894602 25 0.0000 3.855193894521e+02 -1.918302199898e+03 6.339904415339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.959659498274 -390.021323391353 -0.061663893080 -390.109335214614 -0.088011823261 -390.120493941126 -0.011158726512 -390.125164083084 -0.004670141958 -390.128792083021 -0.003627999937 -390.131431953000 -0.002639869978 -390.133003443831 -0.001571490831 -390.133567215511 -0.000563771680 -390.133879437802 -0.000312222291 -390.133952108723 -0.000072670921 -390.133956200050 -0.000004091327 -390.133894659378 0.000061540672 -390.133894905453 -0.000000246075 -390.133894910872 -0.000000005419 -390.133894926651 -0.000000015779 -390.133894929730 -0.000000003079 -390.133894932567 -0.000000002838 -390.133894934988 -0.000000002421 -390.133894936874 -0.000000001886 -390.133894938392 -0.000000001517 -390.133894939398 -0.000000001007 -390.133894939576 -0.000000000177 -390.133894939596 -0.000000000020 -390.133894939601 -0.000000000005 -390.133894940 25 0.0000 3.855101014724e+02 -1.916591683340e+03 6.331391590911e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.960940929460 -390.022505134534 -0.061564205074 -390.110717900621 -0.088212766087 -390.121568770964 -0.010850870343 -390.126285669202 -0.004716898237 -390.129866684205 -0.003581015003 -390.132497720800 -0.002631036595 -390.134049699575 -0.001551978775 -390.134610604846 -0.000560905271 -390.134931354212 -0.000320749366 -390.134999962443 -0.000068608231 -390.135003479736 -0.000003517292 -390.134944185704 0.000059294032 -390.134944417198 -0.000000231495 -390.134944413992 0.000000003206 -390.134944442335 -0.000000028343 -390.134944445444 -0.000000003110 -390.134944447876 -0.000000002431 -390.134944449803 -0.000000001927 -390.134944451305 -0.000000001502 -390.134944452586 -0.000000001281 -390.134944453414 -0.000000000828 -390.134944453578 -0.000000000164 -390.134944453592 -0.000000000014 -390.134944453597 -0.000000000004 -390.134944454 25 0.0000 3.855021911673e+02 -1.914978697222e+03 6.323371793804e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.962698324176 -390.023984053818 -0.061285729642 -390.111775863541 -0.087791809723 -390.122596276511 -0.010820412970 -390.127305960930 -0.004709684419 -390.130842216087 -0.003536255157 -390.133456347436 -0.002614131349 -390.135007134950 -0.001550787514 -390.135568810315 -0.000561675365 -390.135887015662 -0.000318205347 -390.135958848399 -0.000071832737 -390.135962465703 -0.000003617304 -390.135910409180 0.000052056522 -390.135910645038 -0.000000235858 -390.135910651007 -0.000000005969 -390.135910663162 -0.000000012155 -390.135910666530 -0.000000003368 -390.135910669381 -0.000000002851 -390.135910672004 -0.000000002623 -390.135910674318 -0.000000002314 -390.135910676067 -0.000000001748 -390.135910676826 -0.000000000759 -390.135910676952 -0.000000000127 -390.135910676963 -0.000000000011 -390.135910676966 -0.000000000003 -390.135910677 25 0.0000 3.854873048415e+02 -1.913227089503e+03 6.314679905934e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.963668268929 -390.024898017553 -0.061229748624 -390.112821466384 -0.087923448831 -390.123506389721 -0.010684923337 -390.128265794975 -0.004759405254 -390.131747036816 -0.003481241841 -390.134356230611 -0.002609193795 -390.135901287068 -0.001545056457 -390.136456690317 -0.000555403249 -390.136772234609 -0.000315544293 -390.136844527958 -0.000072293349 -390.136848606244 -0.000004078285 -390.136801695966 0.000046910277 -390.136801929174 -0.000000233208 -390.136801939921 -0.000000010746 -390.136801945397 -0.000000005476 -390.136801948313 -0.000000002916 -390.136801951130 -0.000000002817 -390.136801953911 -0.000000002780 -390.136801956398 -0.000000002487 -390.136801958281 -0.000000001882 -390.136801959095 -0.000000000815 -390.136801959198 -0.000000000103 -390.136801959206 -0.000000000008 -390.136801959213 -0.000000000007 -390.136801959 25 0.0000 3.854824112813e+02 -1.911620169352e+03 6.306666872022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.965526339078 -390.026404942635 -0.060878603558 -390.113959903411 -0.087554960775 -390.124423344329 -0.010463440919 -390.129182951605 -0.004759607276 -390.132599108618 -0.003416157013 -390.135179024614 -0.002579915996 -390.136708902504 -0.001529877890 -390.137269610396 -0.000560707893 -390.137594222602 -0.000324612205 -390.137669941979 -0.000075719377 -390.137673895520 -0.000003953541 -390.137624586045 0.000049309475 -390.137624822996 -0.000000236951 -390.137624836249 -0.000000013253 -390.137624840685 -0.000000004436 -390.137624843596 -0.000000002911 -390.137624845807 -0.000000002211 -390.137624848317 -0.000000002510 -390.137624850656 -0.000000002339 -390.137624852622 -0.000000001966 -390.137624853533 -0.000000000911 -390.137624853670 -0.000000000137 -390.137624853686 -0.000000000015 -390.137624853684 0.000000000002 -390.137624854 25 0.0000 3.854676540383e+02 -1.909877396750e+03 6.298028594683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.966230695347 -390.027081769405 -0.060851074058 -390.114751669537 -0.087669900133 -390.125172003698 -0.010420334160 -390.129998643862 -0.004826640164 -390.133362920459 -0.003364276598 -390.135926168852 -0.002563248392 -390.137450555313 -0.001524386461 -390.138015104314 -0.000564549001 -390.138341884945 -0.000326780632 -390.138413350683 -0.000071465738 -390.138417027273 -0.000003676590 -390.138366852166 0.000050175107 -390.138367059593 -0.000000207427 -390.138367071314 -0.000000011721 -390.138367075515 -0.000000004202 -390.138367078407 -0.000000002891 -390.138367081092 -0.000000002685 -390.138367083345 -0.000000002253 -390.138367085233 -0.000000001888 -390.138367086958 -0.000000001725 -390.138367087834 -0.000000000876 -390.138367088001 -0.000000000167 -390.138367088011 -0.000000000011 -390.138367088016 -0.000000000005 -390.138367088 25 0.0000 3.854606941926e+02 -1.908325729367e+03 6.290294578156e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.967702115149 -390.028300399683 -0.060598284534 -390.115761803424 -0.087461403741 -390.125969469776 -0.010207666353 -390.130796897253 -0.004827427477 -390.134098873179 -0.003301975925 -390.136635352083 -0.002536478905 -390.138153822970 -0.001518470887 -390.138720667187 -0.000566844217 -390.139051249090 -0.000330581903 -390.139127391241 -0.000076142151 -390.139130792633 -0.000003401392 -390.139076000556 0.000054792078 -390.139076229408 -0.000000228852 -390.139076233742 -0.000000004334 -390.139076249858 -0.000000016115 -390.139076253171 -0.000000003313 -390.139076255470 -0.000000002299 -390.139076257339 -0.000000001869 -390.139076258876 -0.000000001536 -390.139076260345 -0.000000001470 -390.139076261175 -0.000000000830 -390.139076261403 -0.000000000228 -390.139076261419 -0.000000000016 -390.139076261425 -0.000000000006 -390.139076261 25 0.0000 3.854535640555e+02 -1.906711348131e+03 6.282264461264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.968756589853 -390.029193015586 -0.060436425732 -390.116473944305 -0.087280928719 -390.126666238215 -0.010192293910 -390.131536079805 -0.004869841590 -390.134770702915 -0.003234623110 -390.137293905741 -0.002523202826 -390.138812093147 -0.001518187406 -390.139378150357 -0.000566057210 -390.139705526764 -0.000327376407 -390.139784573264 -0.000079046500 -390.139788077103 -0.000003503839 -390.139740252668 0.000047824436 -390.139740494557 -0.000000241889 -390.139740498797 -0.000000004240 -390.139740517566 -0.000000018770 -390.139740521411 -0.000000003845 -390.139740524112 -0.000000002701 -390.139740526575 -0.000000002463 -390.139740528918 -0.000000002343 -390.139740531039 -0.000000002121 -390.139740531866 -0.000000000827 -390.139740532061 -0.000000000195 -390.139740532086 -0.000000000025 -390.139740532090 -0.000000000004 -390.139740532 25 0.0000 3.854411461133e+02 -1.905142947294e+03 6.274470427120e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.969538525677 -390.029895883754 -0.060357358076 -390.117304482097 -0.087408598344 -390.127312200028 -0.010007717931 -390.132230676112 -0.004918476083 -390.135405522274 -0.003174846162 -390.137920118208 -0.002514595934 -390.139437895150 -0.001517776942 -390.140002722739 -0.000564827589 -390.140323396748 -0.000320674009 -390.140401037242 -0.000077640494 -390.140405406399 -0.000004369156 -390.140359785268 0.000045621131 -390.140359960691 -0.000000175423 -390.140359967675 -0.000000006984 -390.140359972820 -0.000000005145 -390.140359975032 -0.000000002213 -390.140359976873 -0.000000001841 -390.140359978440 -0.000000001568 -390.140359979836 -0.000000001396 -390.140359981065 -0.000000001229 -390.140359981771 -0.000000000706 -390.140359981936 -0.000000000164 -390.140359981955 -0.000000000019 -390.140359981957 -0.000000000002 -390.140359982 25 0.0000 3.854382713835e+02 -1.903599706967e+03 6.266769306845e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.970924265649 -390.030987521225 -0.060063255576 -390.117930992796 -0.086943471571 -390.127913978128 -0.009982985332 -390.132843548574 -0.004929570446 -390.135949948970 -0.003106400396 -390.138434006439 -0.002484057469 -390.139939813349 -0.001505806910 -390.140507928881 -0.000568115532 -390.140841699496 -0.000333770615 -390.140926210403 -0.000084510907 -390.140930387744 -0.000004177341 -390.140884968802 0.000045418942 -390.140885141982 -0.000000173180 -390.140885149495 -0.000000007513 -390.140885155584 -0.000000006089 -390.140885158249 -0.000000002665 -390.140885160848 -0.000000002599 -390.140885163237 -0.000000002389 -390.140885165534 -0.000000002297 -390.140885167398 -0.000000001865 -390.140885168273 -0.000000000875 -390.140885168445 -0.000000000172 -390.140885168471 -0.000000000027 -390.140885168470 0.000000000002 -390.140885168 25 0.0000 3.854251987712e+02 -1.902072216871e+03 6.259185237175e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -389.978102349999 -390.019791103588 -0.041688753589 -390.068863886168 -0.049072782580 -390.073424282304 -0.004560396136 -390.074164015182 -0.000739732878 -390.074439354603 -0.000275339422 -390.074571281683 -0.000131927080 -390.074619439039 -0.000048157356 -390.074633774272 -0.000014335233 -390.074636306734 -0.000002532462 -390.074599366129 0.000036940605 -390.074599629395 -0.000000263266 -390.074599653317 -0.000000023922 -390.074599663938 -0.000000010622 -390.074599671300 -0.000000007362 -390.074599674372 -0.000000003072 -390.074599675844 -0.000000001472 -390.074599676151 -0.000000000306 -390.074599676262 -0.000000000112 -390.074599676285 -0.000000000023 -390.074599676281 0.000000000004 -390.074599676 21 0.7176 3.852937990005e+02 -1.926174286141e+03 6.381397724086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.7176 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -389.988984567202 -390.029193716072 -0.040209148870 -390.075343436273 -0.046149720201 -390.079700942066 -0.004357505793 -390.080174108574 -0.000473166508 -390.080328792209 -0.000154683635 -390.080386862929 -0.000058070720 -390.080409270396 -0.000022407466 -390.080417965408 -0.000008695012 -390.080419956116 -0.000001990709 -390.080373778985 0.000046177131 -390.080374063778 -0.000000284792 -390.080374090044 -0.000000026266 -390.080374102815 -0.000000012771 -390.080374110201 -0.000000007386 -390.080374113125 -0.000000002924 -390.080374114350 -0.000000001225 -390.080374114626 -0.000000000276 -390.080374114692 -0.000000000066 -390.080374114700 -0.000000000008 -390.080374115 20 0.8339 3.852962882959e+02 -1.925923570877e+03 6.380088114520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.8339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -389.999731468094 -390.038988701831 -0.039257233737 -390.083439638058 -0.044450936227 -390.087800408146 -0.004360770088 -390.088191459040 -0.000391050894 -390.088318932546 -0.000127473506 -390.088364874619 -0.000045942073 -390.088385620091 -0.000020745472 -390.088395595648 -0.000009975557 -390.088397993456 -0.000002397808 -390.088344731633 0.000053261823 -390.088345035895 -0.000000304262 -390.088345058665 -0.000000022770 -390.088345068811 -0.000000010147 -390.088345072311 -0.000000003499 -390.088345073257 -0.000000000946 -390.088345073564 -0.000000000307 -390.088345073660 -0.000000000096 -390.088345073713 -0.000000000053 -390.088345073728 -0.000000000015 -390.088345073726 0.000000000002 -390.088345074 21 0.8996 3.852972072094e+02 -1.925801458160e+03 6.379387702578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.8996 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.010184421924 -390.048823445950 -0.038639024026 -390.092332566657 -0.043509120706 -390.096760085130 -0.004427518473 -390.097144043647 -0.000383958517 -390.097274665305 -0.000130621658 -390.097321889934 -0.000047224629 -390.097344208932 -0.000022318998 -390.097354837316 -0.000010628383 -390.097357163305 -0.000002325989 -390.097297019159 0.000060144146 -390.097297413884 -0.000000394725 -390.097297443232 -0.000000029348 -390.097297450932 -0.000000007700 -390.097297454787 -0.000000003855 -390.097297456192 -0.000000001405 -390.097297456737 -0.000000000544 -390.097297456912 -0.000000000175 -390.097297456954 -0.000000000042 -390.097297456973 -0.000000000019 -390.097297456981 -0.000000000008 -390.097297457 21 0.9382 3.852959188597e+02 -1.925785182612e+03 6.379205095145e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.020210181102 -390.058384950300 -0.038174769199 -390.101476983182 -0.043092032882 -390.105759917867 -0.004282934685 -390.106151372398 -0.000391454531 -390.106293833980 -0.000142461582 -390.106343063257 -0.000049229277 -390.106366411064 -0.000023347807 -390.106376928601 -0.000010517537 -390.106379316668 -0.000002388067 -390.106318154868 0.000061161800 -390.106318415575 -0.000000260707 -390.106318434033 -0.000000018458 -390.106318441943 -0.000000007910 -390.106318444895 -0.000000002952 -390.106318445844 -0.000000000949 -390.106318446261 -0.000000000417 -390.106318446398 -0.000000000138 -390.106318446459 -0.000000000060 -390.106318446467 -0.000000000009 -390.106318446 20 0.9618 3.852955877581e+02 -1.925882575666e+03 6.379574202235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9618 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.029769780045 -390.067490639381 -0.037720859336 -390.109827161372 -0.042336521991 -390.114218168820 -0.004391007448 -390.114607307821 -0.000389139002 -390.114764031349 -0.000156723528 -390.114813713089 -0.000049681739 -390.114837598169 -0.000023885081 -390.114847810517 -0.000010212347 -390.114850229821 -0.000002419304 -390.114808228536 0.000042001285 -390.114808527242 -0.000000298706 -390.114808544964 -0.000000017722 -390.114808554163 -0.000000009198 -390.114808556173 -0.000000002011 -390.114808556766 -0.000000000592 -390.114808557061 -0.000000000295 -390.114808557168 -0.000000000107 -390.114808557223 -0.000000000055 -390.114808557232 -0.000000000009 -390.114808557 20 0.9769 3.852997236647e+02 -1.926098383776e+03 6.380505932157e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9769 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.038545655050 -390.075808089038 -0.037262433988 -390.117280441956 -0.041472352917 -390.121752772092 -0.004472330136 -390.122130252262 -0.000377480170 -390.122300928219 -0.000170675957 -390.122349815140 -0.000048886921 -390.122374051040 -0.000024235901 -390.122383967923 -0.000009916883 -390.122386256642 -0.000002288719 -390.122351103091 0.000035153551 -390.122351355064 -0.000000251973 -390.122351365332 -0.000000010268 -390.122351370624 -0.000000005292 -390.122351371693 -0.000000001069 -390.122351372040 -0.000000000347 -390.122351372234 -0.000000000194 -390.122351372310 -0.000000000075 -390.122351372337 -0.000000000027 -390.122351372341 -0.000000000005 -390.122351372 20 0.9869 3.853111047708e+02 -1.926429041264e+03 6.381970911520e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9869 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.046177646079 -390.083020060851 -0.036842414771 -390.123545713226 -0.040525652376 -390.128142069534 -0.004596356308 -390.128508435001 -0.000366365467 -390.128689151512 -0.000180716511 -390.128736557769 -0.000047406258 -390.128760831149 -0.000024273380 -390.128770508419 -0.000009677270 -390.128772648127 -0.000002139708 -390.128730258566 0.000042389561 -390.128730510683 -0.000000252117 -390.128730520717 -0.000000010034 -390.128730524407 -0.000000003689 -390.128730525164 -0.000000000757 -390.128730525346 -0.000000000182 -390.128730525417 -0.000000000071 -390.128730525450 -0.000000000032 -390.128730525463 -0.000000000013 -390.128730525465 -0.000000000003 -390.128730525 20 0.9936 3.853312277981e+02 -1.926862103298e+03 6.383900910292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9936 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.052592505087 -390.089062502984 -0.036469997897 -390.128673968177 -0.039611465193 -390.133352139865 -0.004678171688 -390.133714210940 -0.000362071075 -390.133898590643 -0.000184379703 -390.133944316931 -0.000045726288 -390.133968203235 -0.000023886304 -390.133977594488 -0.000009391252 -390.133979549790 -0.000001955303 -390.133940854407 0.000038695383 -390.133941104187 -0.000000249780 -390.133941114157 -0.000000009970 -390.133941116807 -0.000000002650 -390.133941117467 -0.000000000659 -390.133941117630 -0.000000000163 -390.133941117683 -0.000000000054 -390.133941117709 -0.000000000025 -390.133941117716 -0.000000000008 -390.133941117718 -0.000000000001 -390.133941118 20 0.9980 3.853589914050e+02 -1.927346959055e+03 6.386051244093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 0.9980 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.057745372116 -390.093947741520 -0.036202369404 -390.132737460932 -0.038789719412 -390.137545182891 -0.004807721960 -390.137903443454 -0.000358260562 -390.138086514983 -0.000183071529 -390.138130485032 -0.000043970050 -390.138153695716 -0.000023210684 -390.138162719025 -0.000009023309 -390.138164484491 -0.000001765467 -390.138112697409 0.000051787083 -390.138112945992 -0.000000248584 -390.138112956279 -0.000000010286 -390.138112958766 -0.000000002487 -390.138112959432 -0.000000000666 -390.138112959578 -0.000000000146 -390.138112959623 -0.000000000044 -390.138112959631 -0.000000000009 -390.138112959637 -0.000000000006 -390.138112959641 -0.000000000004 -390.138112960 20 1.0009 3.853900483847e+02 -1.927786928586e+03 6.387966579865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0009 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.061869985307 -390.097880456633 -0.036010471325 -390.136009508185 -0.038129051553 -390.140918965539 -0.004909457353 -390.141271060980 -0.000352095441 -390.141450539559 -0.000179478580 -390.141493049995 -0.000042510435 -390.141515549902 -0.000022499907 -390.141524230259 -0.000008680357 -390.141525878977 -0.000001648718 -390.141467846275 0.000058032701 -390.141468102586 -0.000000256311 -390.141468112557 -0.000000009970 -390.141468114875 -0.000000002318 -390.141468115438 -0.000000000563 -390.141468115562 -0.000000000124 -390.141468115599 -0.000000000037 -390.141468115614 -0.000000000016 -390.141468115616 -0.000000000002 -390.141468115619 -0.000000000003 -390.141468116 20 1.0030 3.854185550406e+02 -1.928076174569e+03 6.389151155200e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0030 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.065549345780 -390.101294085086 -0.035744739306 -390.138680578523 -0.037386493436 -390.143655678968 -0.004975100446 -390.144000295881 -0.000344616912 -390.144175021193 -0.000174725312 -390.144216507147 -0.000041485954 -390.144238531493 -0.000022024345 -390.144247019394 -0.000008487901 -390.144248647434 -0.000001628040 -390.144174782045 0.000073865389 -390.144175056431 -0.000000274387 -390.144175068487 -0.000000012056 -390.144175070722 -0.000000002235 -390.144175071395 -0.000000000673 -390.144175071516 -0.000000000121 -390.144175071557 -0.000000000041 -390.144175071563 -0.000000000006 -390.144175071571 -0.000000000008 -390.144175071575 -0.000000000004 -390.144175072 20 1.0047 3.854383617708e+02 -1.928117175660e+03 6.389149708704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.069061882175 -390.104403944205 -0.035342062030 -390.140932488223 -0.036528544019 -390.145867839872 -0.004935351649 -390.146201219109 -0.000333379237 -390.146370410229 -0.000169191120 -390.146411314202 -0.000040903973 -390.146433007649 -0.000021693447 -390.146441290384 -0.000008282735 -390.146442827357 -0.000001536972 -390.146355573405 0.000087253952 -390.146355807698 -0.000000234293 -390.146355815864 -0.000000008166 -390.146355818373 -0.000000002509 -390.146355818853 -0.000000000480 -390.146355818974 -0.000000000121 -390.146355819012 -0.000000000038 -390.146355819021 -0.000000000009 -390.146355819024 -0.000000000003 -390.146355819029 -0.000000000004 -390.146355819 20 1.0062 3.854498399246e+02 -1.927884983049e+03 6.387836783928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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 -390.072347020137 -390.107187497469 -0.034840477332 -390.142777344223 -0.035589846754 -390.147640338986 -0.004862994763 -390.147962589485 -0.000322250499 -390.148126544654 -0.000163955169 -390.148167172668 -0.000040628014 -390.148188663817 -0.000021491149 -390.148196766908 -0.000008103091 -390.148198220980 -0.000001454072 -390.148106001509 0.000092219471 -390.148106224818 -0.000000223309 -390.148106232814 -0.000000007996 -390.148106234890 -0.000000002076 -390.148106235359 -0.000000000469 -390.148106235474 -0.000000000115 -390.148106235503 -0.000000000029 -390.148106235511 -0.000000000008 -390.148106235521 -0.000000000010 -390.148106235515 0.000000000006 -390.148106236 20 1.0075 3.854527669034e+02 -1.927383299121e+03 6.385234550661e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.075363352016 -390.109652008987 -0.034288656972 -390.144267939687 -0.034615930699 -390.149034533484 -0.004766593797 -390.149346445846 -0.000311912362 -390.149505926108 -0.000159480262 -390.149546634018 -0.000040707910 -390.149568164299 -0.000021530282 -390.149576215541 -0.000008051242 -390.149577633562 -0.000001418021 -390.149492231965 0.000085401597 -390.149492460604 -0.000000228638 -390.149492469709 -0.000000009106 -390.149492471935 -0.000000002226 -390.149492472472 -0.000000000537 -390.149492472590 -0.000000000118 -390.149492472625 -0.000000000035 -390.149492472626 -0.000000000001 -390.149492472640 -0.000000000014 -390.149492472641 -0.000000000000 -390.149492473 20 1.0086 3.854553974568e+02 -1.926729792471e+03 6.381889499702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0086 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.076245439762 -390.110403434108 -0.034157994346 -390.144987302629 -0.034583868521 -390.149711820791 -0.004724518162 -390.150018376020 -0.000306555229 -390.150177091906 -0.000158715886 -390.150217290341 -0.000040198435 -390.150238231025 -0.000020940685 -390.150245971600 -0.000007740575 -390.150247351082 -0.000001379482 -390.150159482337 0.000087868745 -390.150159715700 -0.000000233363 -390.150159725586 -0.000000009886 -390.150159727955 -0.000000002369 -390.150159728520 -0.000000000565 -390.150159728631 -0.000000000111 -390.150159728654 -0.000000000023 -390.150159728665 -0.000000000011 -390.150159728666 -0.000000000002 -390.150159729 19 1.0093 3.854240674138e+02 -1.925708757889e+03 6.376922194264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0093 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.079742899573 -390.113124350939 -0.033381451366 -390.146253887540 -0.033129536601 -390.150916951581 -0.004663064041 -390.151211619597 -0.000294668016 -390.151366264530 -0.000154644933 -390.151407609256 -0.000041344726 -390.151429424893 -0.000021815637 -390.151437522326 -0.000008097433 -390.151438900101 -0.000001377775 -390.151361242227 0.000077657874 -390.151361475003 -0.000000232776 -390.151361484994 -0.000000009991 -390.151361486992 -0.000000001997 -390.151361487602 -0.000000000611 -390.151361487696 -0.000000000094 -390.151361487717 -0.000000000022 -390.151361487727 -0.000000000010 -390.151361487731 -0.000000000004 -390.151361487732 -0.000000000001 -390.151361488 20 1.0104 3.854401646383e+02 -1.925080924797e+03 6.373669336632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.079010653035 -390.112921466944 -0.033910813910 -390.147036886133 -0.034115419188 -390.151784677539 -0.004747791406 -390.152094912447 -0.000310234908 -390.152255236176 -0.000160323729 -390.152296240663 -0.000041004487 -390.152317859350 -0.000021618687 -390.152325998169 -0.000008138819 -390.152327441914 -0.000001443746 -390.152257092522 0.000070349393 -390.152257328725 -0.000000236203 -390.152257338782 -0.000000010058 -390.152257340896 -0.000000002114 -390.152257341515 -0.000000000619 -390.152257341617 -0.000000000101 -390.152257341647 -0.000000000031 -390.152257341658 -0.000000000010 -390.152257341658 -0.000000000001 -390.152257341661 -0.000000000002 -390.152257342 20 1.0110 3.854172392026e+02 -1.924089765921e+03 6.368821034956e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.081578089089 -390.114817477962 -0.033239388873 -390.147839928613 -0.033022450651 -390.152513899854 -0.004673971241 -390.152808432786 -0.000294532932 -390.152964144405 -0.000155711619 -390.153005234047 -0.000041089642 -390.153026784088 -0.000021550041 -390.153034874338 -0.000008090250 -390.153036243348 -0.000001369011 -390.152973774037 0.000062469311 -390.152974005696 -0.000000231659 -390.152974015672 -0.000000009976 -390.152974017952 -0.000000002280 -390.152974018589 -0.000000000637 -390.152974018708 -0.000000000118 -390.152974018740 -0.000000000033 -390.152974018746 -0.000000000006 -390.152974018753 -0.000000000006 -390.152974018756 -0.000000000004 -390.152974019 20 1.0117 3.854145102958e+02 -1.923164868281e+03 6.364200450346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.080653810197 -390.114412234181 -0.033758423985 -390.148366422995 -0.033954188813 -390.153107895894 -0.004741472899 -390.153418436010 -0.000310540116 -390.153580110629 -0.000161674619 -390.153621268401 -0.000041157772 -390.153643100381 -0.000021831980 -390.153651411052 -0.000008310671 -390.153652877519 -0.000001466467 -390.153590809269 0.000062068250 -390.153591043735 -0.000000234465 -390.153591053594 -0.000000009859 -390.153591056019 -0.000000002425 -390.153591056628 -0.000000000609 -390.153591056745 -0.000000000117 -390.153591056780 -0.000000000035 -390.153591056779 0.000000000001 -390.153591056788 -0.000000000008 -390.153591056789 -0.000000000001 -390.153591057 20 1.0123 3.853994293924e+02 -1.922296146599e+03 6.359929176179e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.080921998958 -390.114751837096 -0.033829838137 -390.148944301295 -0.034192464200 -390.153660513446 -0.004716212150 -390.153970315885 -0.000309802440 -390.154133044916 -0.000162729031 -390.154174126335 -0.000041081419 -390.154195841644 -0.000021715309 -390.154204184286 -0.000008342642 -390.154205621578 -0.000001437292 -390.154155473197 0.000050148381 -390.154155705795 -0.000000232598 -390.154155715142 -0.000000009347 -390.154155717369 -0.000000002227 -390.154155717921 -0.000000000552 -390.154155718022 -0.000000000101 -390.154155718056 -0.000000000034 -390.154155718062 -0.000000000006 -390.154155718066 -0.000000000004 -390.154155718060 0.000000000005 -390.154155718 20 1.0127 3.853853727327e+02 -1.921334354638e+03 6.355199874854e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0127 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.083554940264 -390.116607876712 -0.033052936448 -390.149476479611 -0.032868602899 -390.154160621412 -0.004684141801 -390.154458218384 -0.000297596972 -390.154616586841 -0.000158368457 -390.154658029964 -0.000041443123 -390.154679937752 -0.000021907787 -390.154688267666 -0.000008329914 -390.154689626696 -0.000001359030 -390.154645834770 0.000043791926 -390.154646078117 -0.000000243347 -390.154646088312 -0.000000010195 -390.154646090464 -0.000000002152 -390.154646091042 -0.000000000578 -390.154646091134 -0.000000000092 -390.154646091161 -0.000000000028 -390.154646091170 -0.000000000008 -390.154646091170 -0.000000000000 -390.154646091167 0.000000000003 -390.154646091 20 1.0134 3.853841710825e+02 -1.920649356498e+03 6.351757327943e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.080276442020 -390.114613945927 -0.034337503908 -390.149802467092 -0.035188521165 -390.154562566835 -0.004760099743 -390.154886110519 -0.000323543684 -390.155054823089 -0.000168712569 -390.155096021532 -0.000041198444 -390.155117922810 -0.000021901278 -390.155126477841 -0.000008555031 -390.155127974936 -0.000001497094 -390.155088210208 0.000039764728 -390.155088454883 -0.000000244675 -390.155088464540 -0.000000009656 -390.155088466620 -0.000000002080 -390.155088467161 -0.000000000541 -390.155088467250 -0.000000000089 -390.155088467282 -0.000000000032 -390.155088467293 -0.000000000011 -390.155088467296 -0.000000000002 -390.155088467300 -0.000000000004 -390.155088467 20 1.0136 3.853650448538e+02 -1.919726800130e+03 6.347251357223e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0136 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.084557960350 -390.117495969217 -0.032938008867 -390.150290161986 -0.032794192769 -390.154959969963 -0.004669807977 -390.155256191796 -0.000296221833 -390.155415222241 -0.000159030445 -390.155456721442 -0.000041499201 -390.155478743881 -0.000022022439 -390.155487176056 -0.000008432175 -390.155488548734 -0.000001372679 -390.155457769313 0.000030779421 -390.155458017358 -0.000000248045 -390.155458027806 -0.000000010448 -390.155458029798 -0.000000001992 -390.155458030376 -0.000000000577 -390.155458030462 -0.000000000087 -390.155458030484 -0.000000000022 -390.155458030495 -0.000000000010 -390.155458030497 -0.000000000003 -390.155458030499 -0.000000000002 -390.155458030 20 1.0141 3.853688259184e+02 -1.919262446073e+03 6.344883050635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -390.081915217409 -390.115909810725 -0.033994593316 -390.150614786948 -0.034704976223 -390.155304776796 -0.004689989848 -390.155620261559 -0.000315484763 -390.155786781978 -0.000166520419 -390.155827992826 -0.000041210848 -390.155849915254 -0.000021922429 -390.155858517184 -0.000008601929 -390.155859993503 -0.000001476319 -390.155828853212 0.000031140290 -390.155829106580 -0.000000253368 -390.155829117314 -0.000000010733 -390.155829119357 -0.000000002043 -390.155829119961 -0.000000000604 -390.155829120054 -0.000000000093 -390.155829120076 -0.000000000022 -390.155829120084 -0.000000000008 -390.155829120090 -0.000000000006 -390.155829120093 -0.000000000003 -390.155829120 20 1.0144 3.853551692981e+02 -1.918403193254e+03 6.340661122602e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114192 LenY= 3221060851 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. 1.0144 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 0.000 110.240 -9.831 120.452 -0.941 1.163 99.705 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 C C C C H H C C H H H H H H C C C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.01497 0.06046 0.46627 -0.00356 -0.00064 -0.00232 0.01608 0.04651 0.00025 0.00114 0.00687 0.00192 -0.00084 0.00235 0.02941 -0.20260 -0.07238 -0.00273 -0.00247 0.04180 0.01370 0.01346 0.00088 0.00010 -0.01253 -0.00213 -8.41588 33.98629 262.08793 -2.00353 -1.42058 -5.17912 9.03947 26.14037 0.56138 2.54291 15.35608 4.28298 -1.87031 5.26222 16.52912 -113.87831 -40.68531 -6.10553 -5.52725 23.49364 30.62351 30.08229 1.95968 0.22992 -27.99871 -4.76795 -3.00300 12.12715 93.51949 -0.71491 -0.50690 -1.84804 3.22551 9.32753 0.20031 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-0.0175 -0.0389 0.9991 0.9553 0.2943 0.0282 -0.2951 0.9549 0.032 -0.1625 0.0189 0.1436 -21.805 2.532 19.274 -7.781 0.903 6.877 -7.273 0.844 6.429 1 C 13 -0.0336 -0.0449 0.9984 0.865 -0.5017 0.0065 0.5006 0.8639 0.0557 -0.0458 -0.0415 0.0873 -6.148 -5.571 11.719 -2.194 -1.988 4.182 -2.051 -1.858 3.909 2 C 13 0.7678 -0.6403 -0.021 -0.0127 -0.048 0.9988 0.6405 0.7666 0.045 -0.5438 -0.3466 0.8904 -72.972 -46.511 119.482 -26.038 -16.596 42.634 -24.341 -15.514 39.855 3 C 13 0.8295 -0.5524 0.0829 -0.0344 0.0976 0.9946 0.5575 0.8279 -0.062 -0.0065 -0.0041 0.0106 -0.866 -0.555 1.42 -0.309 -0.198 0.507 -0.289 -0.185 0.474 4 C 13 0.8656 -0.0332 -0.4996 0.4571 0.46 0.7613 -0.2045 0.8873 -0.4133 -0.0083 -0.0022 0.0105 -4.403 -1.191 5.594 -1.571 -0.425 1.996 -1.469 -0.397 1.866 5 H 1 0.9884 -0.1195 0.0941 -0.1487 -0.628 0.7639 0.0322 0.769 0.6384 -0.0086 -0.0015 0.0101 -4.577 -0.798 5.375 -1.633 -0.285 1.918 -1.527 -0.266 1.793 6 H 1 -0.0105 0.4138 0.9103 -0.0365 0.9096 -0.4139 0.9993 0.0376 -0.0055 -0.0426 -0.0369 0.0795 -5.716 -4.953 10.67 -2.04 -1.767 3.807 -1.907 -1.652 3.559 7 C 13 -0.3238 0.0051 0.9461 0.6959 -0.6762 0.2418 0.641 0.7367 0.2154 -0.0407 -0.0378 0.0785 -5.462 -5.066 10.529 -1.949 -1.808 3.757 -1.822 -1.69 3.512 8 C 13 0.7679 -0.6306 -0.113 0.3849 0.3132 0.8682 0.512 0.7101 -0.4832 -0.0039 -0.0037 0.0076 -2.073 -1.998 4.07 -0.74 -0.713 1.452 -0.691 -0.666 1.358 9 H 1 -0.193 0.1605 0.968 0.8185 -0.5178 0.2491 0.5412 0.8403 -0.0314 -0.0025 -0.0019 0.0045 -1.344 -1.036 2.38 -0.479 -0.37 0.849 -0.448 -0.346 0.794 10 H 1 -0.3049 0.2139 0.9281 0.5765 0.8171 0.0011 0.7581 -0.5353 0.3725 -0.0129 -0.0105 0.0235 -6.902 -5.611 12.512 -2.463 -2.002 4.465 -2.302 -1.871 4.174 11 H 1 -0.19 0.7251 -0.6619 0.5529 0.6361 0.5382 0.8113 -0.2637 -0.5218 -0.0124 -0.0083 0.0208 -6.637 -4.447 11.084 -2.368 -1.587 3.955 -2.214 -1.484 3.697 12 H 1 -0.4551 0.8731 -0.1751 0.7083 0.2357 -0.6654 0.5397 0.4269 0.7256 -0.0078 -0.0033 0.0111 -4.159 -1.784 5.943 -1.484 -0.637 2.121 -1.387 -0.595 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-0.0106 -0.0012 0.0118 -1.418 -0.168 1.585 -0.506 -0.06 0.566 -0.473 -0.056 0.529 20 C 13 -0.004 0.7929 -0.6093 0.9543 0.1852 0.2347 -0.2989 0.5805 0.7574 -0.0767 0.0041 0.0726 -40.904 2.189 38.715 -14.596 0.781 13.814 -13.644 0.73 12.914 21 H 1 -0.1429 0.1494 0.9784 0.9662 0.2353 0.1052 -0.2145 0.9604 -0.178 -0.0769 0.0044 0.0725 -41.054 2.355 38.699 -14.649 0.84 13.809 -13.694 0.786 12.908 22 H 1 0.4592 -0.6119 0.644 0.2996 0.7891 0.5362 0.8363 0.0533 -0.5457 -0.016 0.0016 0.0144 -8.527 0.842 7.686 -3.043 0.3 2.742 -2.844 0.281 2.564 23 H 1 -0.2333 0.9025 0.3621 -0.0748 -0.388 0.9186 0.9695 0.1872 0.158 -0.0156 -0.0053 0.0208 -8.306 -2.812 11.118 -2.964 -1.003 3.967 -2.771 -0.938 3.709 24 H 1 -0.0252 0.9991 0.0331 -0.0612 -0.0346 0.9975 0.9978 0.0231 0.0621 -0.0197 0.008 0.0117 -10.488 4.264 6.223 -3.742 1.522 2.221 -3.498 1.422 2.076 25 H 1 PT32820.900S Mon Jun 30 01:36:21 2025 -10.29457 -10.29194 -10.29162 -10.28781 -10.28712 -0.93828 -0.89002 -0.84562 -0.83208 -0.77956 -0.71535 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