Gaussian 16 5-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 (5D, 7F) def2SVP 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3572,-.4437;2.1904,-1.0824,-.4851;2.4423,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.7559,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9176,1.5606,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.5191,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9896,1.2805,.6805;-2.9129,1.4785,-1.0813;-3.1505,-.9555,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.7329; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9750553.1.houk_pod_xgold.q/Gau-11903.inp" -scrdir="/work/9750553.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 D-TS-BCB-ABO-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1 1 1 1 0 0 0 0 0 1 1 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 -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 27 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. -10.29414 -10.29220 -10.28893 -10.28292 -10.28027 -10.25609 -1.01705 -0.96856 -0.82136 -0.79577 -0.78452 -0.76956 -0.68846 -0.67981 -0.66166 -0.62559 -0.61023 -0.58689 -0.55614 -0.54969 -0.52854 -0.50699 -0.49508 -0.47608 -0.46185 -0.44274 -0.43976 -0.43525 -0.43034 -0.41547 -0.40352 -0.40087 -0.39412 -0.37371 -0.33354 -0.23727 0.02916 0.12794 0.14196 0.16051 0.16586 0.17193 0.18285 0.19903 0.19977 0.20888 0.21469 0.22452 0.22867 0.24012 0.24275 0.24832 0.25532 0.26325 0.26837 0.27268 0.29356 0.30118 0.30502 0.31241 0.32717 0.34808 0.35668 0.39251 0.40261 0.43765 0.48090 0.48664 0.49646 0.51834 0.52511 0.53579 0.55780 0.57699 0.59984 0.60863 0.61020 0.61886 0.64492 0.65171 0.66741 0.67902 0.68653 0.68976 0.71082 0.71454 0.72325 0.73036 0.73180 0.74138 0.74332 0.74983 0.75804 0.76274 0.76904 0.77214 0.77933 0.78227 0.78820 0.79425 0.80122 0.80741 0.82439 0.82918 0.83045 0.84218 0.84814 0.87105 0.87820 0.89769 0.90243 0.92596 0.93409 0.99567 1.01423 1.03977 1.06918 1.08964 1.11269 1.13462 1.19070 1.23496 1.24442 1.27608 1.29326 1.35961 1.37636 1.38211 1.44046 1.46074 1.48859 1.49848 1.53389 1.54992 1.57733 1.59251 1.61690 1.63427 1.67090 1.69264 1.71337 1.72289 1.75270 1.76345 1.77088 1.77719 1.78844 1.79334 1.81037 1.81698 1.84377 1.85293 1.86289 1.88694 1.88758 1.90619 1.92537 1.93753 1.94841 1.95421 1.96006 1.97061 1.98113 1.99548 2.00460 2.01789 2.02671 2.03192 2.04191 2.05358 2.06730 2.08581 2.08886 2.10552 2.12346 2.12897 2.14041 2.15622 2.17811 2.19744 2.20581 2.23001 2.27670 2.29462 2.29808 2.30842 2.32668 2.35017 2.36444 2.38536 2.42814 2.45452 2.45879 2.47286 2.49561 2.51404 2.54084 2.55861 2.58667 2.63159 2.65578 2.67802 2.68883 2.69626 2.72341 2.73046 2.75402 2.78404 2.79294 2.84168 2.85653 2.89385 2.91634 2.93671 2.95151 2.96026 2.97593 2.98428 3.01903 3.02975 3.03547 3.05146 3.08965 3.09521 3.12999 3.16510 3.19179 3.21266 3.35553 -10.33395 -10.33060 -10.31809 -10.31771 -10.29962 -10.29354 -10.29219 -10.28913 -10.28321 -10.28019 -10.25216 -1.01993 -0.96911 -0.82028 -0.79586 -0.78552 -0.76865 -0.69115 -0.67882 -0.66286 -0.62531 -0.61113 -0.58451 -0.55577 -0.55381 -0.52683 -0.50803 -0.49655 -0.47581 -0.46236 -0.44462 -0.44010 -0.43610 -0.42954 -0.41526 -0.40228 -0.40065 -0.39275 -0.37396 -0.34186 -0.21939 0.02701 0.12738 0.14173 0.15988 0.16626 0.17123 0.18276 0.19968 0.20026 0.20434 0.21425 0.22399 0.22869 0.24053 0.24251 0.24815 0.25478 0.26309 0.26808 0.27255 0.29392 0.30083 0.30437 0.31204 0.32747 0.34821 0.35691 0.39280 0.40171 0.43841 0.48089 0.48747 0.49633 0.51773 0.52550 0.53564 0.55794 0.57592 0.59873 0.60098 0.61069 0.62116 0.64306 0.65182 0.66796 0.67953 0.68717 0.69199 0.71085 0.71492 0.72258 0.72972 0.73267 0.74011 0.74358 0.74949 0.75892 0.76268 0.76916 0.77204 0.78000 0.78239 0.78825 0.79410 0.80149 0.80774 0.82490 0.82937 0.83102 0.84299 0.84819 0.87173 0.87755 0.89870 0.90262 0.92590 0.93505 0.99531 1.01217 1.04012 1.06952 1.08976 1.11144 1.13495 1.19064 1.23453 1.24434 1.27585 1.29355 1.35799 1.37646 1.38141 1.44043 1.46183 1.48896 1.49797 1.53267 1.54931 1.57756 1.59295 1.61638 1.63432 1.67037 1.69238 1.71408 1.72204 1.75024 1.76310 1.77022 1.77746 1.78845 1.79256 1.81038 1.81683 1.84372 1.85219 1.86326 1.88742 1.88799 1.90642 1.92513 1.93797 1.94840 1.95454 1.95981 1.96981 1.98052 1.99536 2.00440 2.01984 2.02747 2.03160 2.04156 2.05422 2.06669 2.08617 2.08833 2.10497 2.12336 2.12829 2.14032 2.15661 2.17802 2.19616 2.20705 2.23059 2.27696 2.29511 2.29651 2.30762 2.32967 2.35210 2.36274 2.38728 2.42765 2.45245 2.45855 2.47411 2.49464 2.51413 2.54052 2.55877 2.58559 2.63193 2.65552 2.67690 2.68816 2.69618 2.72251 2.73130 2.75421 2.78408 2.79301 2.84240 2.85625 2.89361 2.91569 2.93603 2.95142 2.95913 2.97527 2.98334 3.01941 3.02903 3.03580 3.05099 3.08938 3.09561 3.13037 3.16485 3.19175 3.21556 3.35432 1.4126 1.1316 -1.4235 2.3027 -65.3046 -68.9457 -68.5984 1.7172 -2.6892 1.9116 2.3116 -1.3295 -0.9822 1.7172 -2.6892 1.9116 13.7432 1.5499 -3.8456 3.5008 7.5138 -8.4109 1.1783 4.0499 -2.7419 2.3498 -1649.7909 -463.1514 -343.4405 26.9692 -37.0149 8.3254 9.3757 -7.6051 5.2279 -357.1524 -331.0298 -133.1975 7.7487 -1.1774 -2.3293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2689,.4126,-.6282;2.4099,-1.0736,-.5394;2.6778,.753,.7692;3.5035,-.1793,-.0553;2.5893,-1.6135,-1.4756;1.7867,-1.6129,.1908;2.0794,.3536,1.6015;3.0833,1.7565,.9381;2.144,1.0543,-1.4975;4.5374,-.0964,-.383;-.5178,.2144,.1289;-1.1057,1.5905,-.0379;-1.0526,-.5807,-1.0582;-.8625,-.4314,1.268;-2.5857,1.028,-.2512;-1.037,2.2192,.8603;-.7414,2.1569,-.9086;-2.449,-.5361,-.436;-.6268,-1.5897,-1.1479;-.9585,-.0558,-2.0205;-2.0911,-1.2726,.9012;-.8181,.0696,2.2407;-3.2239,1.2849,.6087;-3.0493,1.4596,-1.1518;-3.2901,-.97,-1.0027;-1.9554,-2.3554,.7271;-2.8501,-1.1651,1.693; 0.000000 1.495537 0.000000 1.495158 2.262857 0.000000 1.484233 1.493365 1.493584 0.000000 2.219439 1.095473 3.262953 2.215839 0.000000 2.237465 1.101165 2.593463 2.250181 1.849632 0.000000 2.238493 2.594190 1.100137 2.248787 3.687557 2.437853 0.000000 2.218633 3.262793 1.095428 2.216024 4.174514 3.686793 1.848165 0.000000 1.087704 2.348700 2.348112 2.334579 2.704715 3.176820 3.177932 2.703314 0.000000 2.337763 2.346394 2.346742 1.087736 2.700054 3.193052 3.191011 2.700550 2.879984 0.000000 2.894457 3.267523 3.303238 4.044713 3.945771 2.941685 2.988895 4.000038 3.230401 5.090486 0.000000 3.622615 4.439356 3.958152 4.937319 5.097526 4.322023 3.789761 4.304338 3.602538 5.899864 1.505665 0.000000 3.493400 3.535641 4.362698 4.682412 3.808419 3.269089 4.213815 5.152928 3.617205 5.651363 1.525511 2.399512 0.000000 3.756813 3.793122 3.766318 4.569118 4.565016 3.094263 3.063091 4.523813 4.346793 5.656587 1.354113 2.419244 2.338675 0.000000 4.907974 5.427329 5.368531 6.210885 5.937763 5.127169 5.064692 5.838057 4.891251 7.212503 2.254519 1.597674 2.364199 2.721665 0.000000 4.050711 4.968181 3.994705 5.216108 5.770240 4.806941 3.707019 4.146934 4.127394 6.162930 2.196303 1.098517 3.394093 2.687467 2.247872 0.000000 3.490397 4.527994 4.059101 4.919896 5.062640 4.670257 4.184408 4.266004 3.144542 5.763569 2.213463 1.100684 2.759229 3.384003 2.260103 1.794481 0.000000 4.816223 4.889649 5.422005 5.975381 5.256039 4.415162 5.044800 6.144151 4.975151 7.000429 2.147595 2.546698 1.529423 2.330580 1.580911 3.356468 3.223603 0.000000 3.558772 3.139779 4.481468 4.499197 3.232837 2.760002 4.319669 5.414172 3.845833 5.429912 2.212891 3.402231 1.098886 2.689541 3.390248 4.325378 3.755997 2.222006 0.000000 3.545995 3.817765 4.653880 4.877184 3.912764 3.853633 4.745056 5.326697 3.336332 5.734743 2.210659 2.581216 1.100200 3.311279 2.636840 3.671623 2.485866 2.227807 1.795666 0.000000 4.918168 4.730090 5.182857 5.780099 5.260339 3.956951 4.530777 5.995851 5.394821 6.853398 2.298479 3.170213 2.323015 1.533426 2.620202 3.647616 4.105869 1.568015 2.538391 3.361522 0.000000 4.228168 4.410872 3.853980 4.899958 5.315420 3.717220 2.980714 4.445504 4.870093 5.965935 2.137997 2.754603 3.370509 1.095073 3.202000 2.563995 3.778940 3.192440 3.777891 4.265364 2.283905 0.000000 5.697516 6.214532 5.927761 6.916882 6.821876 5.803285 5.475244 6.333362 5.770957 7.945380 2.949481 2.235742 3.312620 2.992773 1.101260 2.391369 3.037328 2.237855 4.253705 3.720550 2.812402 3.150931 0.000000 5.445481 6.049333 6.081799 6.843073 6.429748 5.884690 5.925163 6.485688 5.220516 7.782619 3.098250 2.244009 2.856258 3.770081 1.101019 2.945287 2.423143 2.203554 3.894450 2.724422 3.549371 4.291801 1.777789 0.000000 5.740594 5.719720 6.459366 6.904787 5.933352 5.254673 6.112752 7.198629 5.819945 7.900406 3.220107 3.501243 2.271805 3.367400 2.247831 4.326423 4.035092 1.103086 2.738285 2.703335 2.270303 4.208503 2.772290 2.446040 0.000000 5.229041 4.722531 5.579367 5.928447 5.104482 3.852473 4.937893 6.506879 5.777466 6.963537 3.004719 4.108176 2.674241 2.277825 3.577930 4.667733 4.950696 2.214966 2.422089 3.718981 1.105088 3.076557 3.856800 4.391009 2.587083 0.000000 5.837920 5.714869 5.923666 6.663096 6.310938 4.894583 5.158997 6.656603 6.328201 7.747714 3.128799 3.692209 3.337875 2.160890 2.942687 3.928612 4.717012 2.255875 3.632323 4.312625 1.102074 2.440034 2.705144 3.875771 2.738325 1.774940 0.000000 2.3355270 0.6375366 0.6051708 Grimme-D2 -0.0217349223 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 0 forward 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3572,-.4437;2.1904,-1.0824,-.4851;2.4423,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.7559,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9176,1.5606,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.5191,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9896,1.2805,.6805;-2.9129,1.4785,-1.0813;-3.1505,-.9555,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.7329; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3571,-.4437;2.1904,-1.0824,-.4851;2.4423,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.7559,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9176,1.5606,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.519,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9896,1.2805,.6805;-2.9129,1.4785,-1.0813;-3.1505,-.9555,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.733; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217238470 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6668,.3619,-.4396;2.178,-1.0714,-.4914;2.4288,.7327,.8237;3.2262,-.1512,-.042;2.2981,-1.5739,-1.4563;1.6509,-1.6783,.2764;1.9669,.2769,1.7196;2.7637,1.7646,.9704;1.6956,1.0065,-1.3223;4.1165,.1324,-.6042;-.2477,.2077,-.0192;-.9364,1.5644,-.0997;-.9431,-.5845,-1.133;-.5788,-.4663,1.1852;-2.4168,1.0377,-.2193;-.7809,2.1792,.7985;-.6341,2.154,-.9832;-2.2928,-.5109,-.417;-.5591,-1.6094,-1.2471;-.916,-.0759,-2.1098;-1.8836,-1.2128,.9087;-.4782,.0678,2.1372;-3.008,1.2861,.6758;-2.9297,1.4849,-1.0846;-3.1626,-.9511,-.9301;-1.8071,-2.3064,.7587;-2.6028,-1.0536,1.7282; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217160602 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6357,.3601,-.432;2.1796,-1.0669,-.4937;2.4296,.7332,.8185;3.2387,-.1577,-.0352;2.2948,-1.5715,-1.4584;1.6621,-1.6816,.2738;1.9771,.2786,1.7198;2.7601,1.7664,.9676;1.6973,1.0025,-1.3176;4.1212,.1327,-.6056;-.2285,.2116,-.0304;-.9398,1.5619,-.099;-.9424,-.5839,-1.1333;-.5802,-.4684,1.1873;-2.418,1.0376,-.2189;-.7811,2.1778,.7982;-.6367,2.1517,-.9816;-2.2919,-.5099,-.4169;-.5598,-1.6095,-1.2484;-.9173,-.0774,-2.1112;-1.8849,-1.2088,.9099;-.4653,.0559,2.1431;-3.0111,1.2852,.6752;-2.9313,1.4845,-1.0839;-3.1606,-.9532,-.9279;-1.7996,-2.3015,.7585;-2.6069,-1.0552,1.7278; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217122172 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.604,.3585,-.4245;2.1809,-1.0619,-.496;2.43,.7336,.8129;3.2524,-.1647,-.028;2.2911,-1.5689,-1.4605;1.6747,-1.6846,.2709;1.9877,.2801,1.7192;2.756,1.7683,.9647;1.6973,.9979,-1.3119;4.1257,.1333,-.6073;-.2104,.2151,-.0405;-.9426,1.5598,-.0985;-.9416,-.5833,-1.1338;-.5814,-.47,1.1891;-2.4188,1.0374,-.2185;-.7812,2.1766,.798;-.6391,2.1497,-.98;-2.291,-.5089,-.4169;-.5604,-1.6096,-1.2495;-.9185,-.0786,-2.1125;-1.8859,-1.2053,.9109;-.4533,.0444,2.1484;-3.0136,1.2844,.6747;-2.9322,1.4842,-1.0833;-3.1585,-.955,-.9262;-1.7925,-2.2971,.7584;-2.6103,-1.0566,1.7274; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217125552 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5719,.3566,-.4171;2.182,-1.0564,-.4982;2.4301,.7338,.8068;3.2662,-.1719,-.0204;2.2872,-1.5656,-1.4628;1.6878,-1.6878,.2681;1.9988,.2816,1.7186;2.7515,1.7702,.9614;1.6943,.9928,-1.3053;4.1299,.1345,-.6096;-.1931,.2183,-.0499;-.9449,1.5579,-.0981;-.9407,-.5828,-1.1343;-.5822,-.4713,1.1905;-2.4195,1.0371,-.2181;-.7812,2.1753,.7977;-.6418,2.1485,-.9788;-2.29,-.508,-.4168;-.561,-1.6096,-1.2507;-.9199,-.08,-2.1139;-1.8868,-1.2018,.9118;-.4416,.033,2.1533;-3.0157,1.2836,.6742;-2.9327,1.484,-1.0829;-3.1563,-.9566,-.9251;-1.786,-2.2929,.7583;-2.6133,-1.0576,1.727; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217176584 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5398,.3545,-.4093;2.183,-1.0502,-.5002;2.4298,.7337,.8001;3.28,-.1792,-.0125;2.283,-1.5613,-1.4652;1.7017,-1.6913,.2653;2.0107,.2833,1.7182;2.7464,1.7719,.957;1.6871,.9873,-1.2976;4.1337,.1362,-.6122;-.1764,.2211,-.0585;-.9468,1.556,-.0977;-.9395,-.5823,-1.1351;-.5825,-.4724,1.1914;-2.42,1.0367,-.2176;-.7812,2.1736,.7976;-.645,2.1481,-.9777;-2.2888,-.507,-.4166;-.5617,-1.6097,-1.252;-.9215,-.0814,-2.1158;-1.8874,-1.1981,.9126;-.4296,.0213,2.1578;-3.0175,1.2827,.6738;-2.9327,1.4839,-1.0824;-3.1536,-.9582,-.9245;-1.7799,-2.2886,.7583;-2.6162,-1.0582,1.7266; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217282409 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5078,.3517,-.401;2.1836,-1.0433,-.5021;2.429,.7333,.7929;3.2933,-.1867,-.0043;2.2786,-1.5555,-1.4678;1.7165,-1.6954,.2621;2.0235,.2854,1.7181;2.7408,1.7735,.9512;1.6749,.9816,-1.289;4.1373,.1378,-.6146;-.1605,.2234,-.0664;-.9482,1.554,-.0975;-.938,-.5817,-1.1361;-.5821,-.4732,1.1918;-2.4204,1.036,-.2172;-.7811,2.1716,.7977;-.6489,2.1486,-.9767;-2.2872,-.5059,-.4164;-.5624,-1.61,-1.2535;-.9232,-.0831,-2.1181;-1.8879,-1.194,.9133;-.4167,.009,2.162;-3.0191,1.2817,.6736;-2.9323,1.4838,-1.0821;-3.1505,-.9597,-.9243;-1.7743,-2.284,.7584;-2.6189,-1.0581,1.726; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217453423 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4761,.3483,-.3921;2.184,-1.0357,-.5038;2.4275,.7326,.785;3.3062,-.1941,.004;2.2739,-1.5475,-1.471;1.7324,-1.7004,.2583;2.0375,.2882,1.7185;2.7342,1.7749,.9432;1.6568,.9758,-1.2795;4.1411,.1389,-.6159;-.146,.2252,-.0736;-.9492,1.552,-.0975;-.9359,-.581,-1.1375;-.581,-.4738,1.1916;-2.4205,1.0352,-.2167;-.7808,2.169,.7979;-.6534,2.1499,-.9756;-2.2851,-.5047,-.4163;-.5631,-1.6102,-1.2555;-.925,-.0849,-2.1208;-1.8882,-1.1894,.9141;-.4021,-.0045,2.1658;-3.0203,1.2804,.6735;-2.9315,1.4838,-1.0817;-3.1466,-.9611,-.9245;-1.7692,-2.2789,.7588;-2.6214,-1.0568,1.7253; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217704052 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4452,.3439,-.3823;2.1841,-1.0271,-.5055;2.4252,.7315,.7763;3.3186,-.2015,.0125;2.2688,-1.5364,-1.4751;1.7496,-1.7068,.2533;2.0529,.2924,1.7195;2.7264,1.7766,.932;1.6322,.97,-1.2693;4.1462,.1386,-.615;-.1338,.2261,-.0796;-.9497,1.5498,-.0975;-.9334,-.5803,-1.1392;-.579,-.4743,1.1908;-2.4204,1.0342,-.2162;-.7803,2.1657,.7985;-.6585,2.152,-.9744;-2.2824,-.5032,-.4162;-.5636,-1.6106,-1.258;-.9266,-.0866,-2.124;-1.8881,-1.1838,.9148;-.3842,-.02,2.1692;-3.0211,1.2787,.6735;-2.9303,1.4837,-1.0812;-3.1419,-.9625,-.925;-1.7648,-2.273,.7597;-2.6237,-1.0538,1.7244; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218050730 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4164,.3384,-.3715;2.1835,-1.0175,-.5072;2.4217,.7305,.7667;3.3301,-.2088,.0213;2.2633,-1.5206,-1.4811;1.7682,-1.7151,.2461;2.0698,.2992,1.7214;2.7165,1.7788,.9155;1.6009,.9642,-1.2586;4.1545,.135,-.6095;-.1259,.2258,-.0839;-.9497,1.5475,-.0976;-.93,-.5796,-1.1417;-.5758,-.4749,1.1893;-2.4198,1.0329,-.2157;-.7792,2.1613,.7996;-.6634,2.1545,-.9729;-2.2787,-.5015,-.4164;-.5634,-1.6109,-1.2612;-.9273,-.0879,-2.1275;-1.8875,-1.1769,.9157;-.3603,-.0396,2.1723;-3.0214,1.2761,.6737;-2.9286,1.4837,-1.0807;-3.1361,-.9639,-.9257;-1.7616,-2.2661,.7621;-2.6254,-1.0476,1.7234; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218486217 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3924,.3317,-.3602;2.1824,-1.0073,-.5098;2.4167,.7302,.7562;3.3396,-.2156,.0304;2.2577,-1.4983,-1.4908;1.7864,-1.726,.2343;2.0869,.3113,1.7244;2.7042,1.783,.8915;1.5665,.9588,-1.2481;4.1697,.1249,-.5949;-.1249,.2237,-.0853;-.9492,1.5449,-.0974;-.9262,-.5791,-1.1448;-.5712,-.4763,1.1871;-2.4186,1.0316,-.2156;-.7774,2.1555,.8016;-.6666,2.1561,-.9709;-2.2739,-.4997,-.4175;-.562,-1.6111,-1.2653;-.9256,-.0876,-2.1309;-1.8864,-1.168,.9171;-.3267,-.0663,2.175;-3.0209,1.2722,.674;-2.9266,1.4841,-1.08;-3.1296,-.9653,-.9263;-1.761,-2.2578,.7679;-2.6266,-1.0353,1.7222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218924244 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3752,.3253,-.3508;2.1814,-.9985,-.5148;2.4109,.7328,.7462;3.3442,-.2211,.0397;2.2565,-1.4715,-1.505;1.797,-1.7383,.2142;2.0975,.3328,1.7276;2.693,1.7898,.8611;1.5406,.9548,-1.2407;4.1954,.1036,-.5647;-.1284,.2195,-.0836;-.9489,1.542,-.096;-.9223,-.5791,-1.1483;-.5653,-.4805,1.1849;-2.4169,1.0306,-.2162;-.7756,2.1494,.8048;-.6648,2.155,-.9678;-2.2688,-.4981,-.4198;-.5587,-1.6112,-1.27;-.92,-.0845,-2.1327;-1.8855,-1.1571,.9197;-.2861,-.1004,2.1757;-3.0196,1.267,.6741;-2.9248,1.4856,-1.0793;-3.1241,-.9667,-.9261;-1.768,-2.2493,.7803;-2.6272,-1.0132,1.7216; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0219194960 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3663,.3215,-.3465;2.1809,-.9925,-.5229;2.4057,.7393,.7383;3.3419,-.2247,.0491;2.2625,-1.4455,-1.5222;1.7992,-1.7523,.1873;2.1001,.3627,1.7315;2.6875,1.7988,.8302;1.5199,.9532,-1.2369;4.2309,.0702,-.5176;-.1295,.2147,-.0809;-.9487,1.5385,-.0928;-.9194,-.5798,-1.1503;-.5594,-.4882,1.1832;-2.4155,1.0302,-.2179;-.7754,2.1438,.8093;-.6595,2.1518,-.9629;-2.2652,-.4971,-.4222;-.5561,-1.6118,-1.274;-.9133,-.0808,-2.1326;-1.887,-1.1464,.9237;-.2471,-.1407,2.1747;-3.0194,1.2629,.6724;-2.9223,1.4882,-1.08;-3.121,-.9679,-.9253;-1.7844,-2.2424,.7985;-2.6287,-.9842,1.7226; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0219248721 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3605,.3214,-.3477;2.1818,-.9872,-.5327;2.402,.7481,.7308;3.3382,-.229,.0608;2.2732,-1.424,-1.5387;1.7946,-1.7608,.1591;2.0955,.3939,1.7318;2.6872,1.8084,.8039;1.5203,.9539,-1.2396;4.2653,.0323,-.463;-.1301,.2104,-.0783;-.9475,1.5354,-.0885;-.9177,-.5812,-1.1505;-.5537,-.4983,1.1819;-2.4142,1.0302,-.2204;-.7759,2.1381,.8156;-.6531,2.1494,-.9564;-2.2637,-.4966,-.4232;-.5548,-1.6132,-1.2752;-.909,-.0792,-2.1313;-1.8906,-1.138,.9281;-.2151,-.1816,2.1742;-3.0209,1.2623,.6681;-2.9174,1.4902,-1.0836;-3.12,-.9683,-.9245;-1.8064,-2.2375,.8172;-2.6302,-.955,1.7251; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0219192350 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3658,.3201,-.3489;2.1834,-.9834,-.5404;2.3999,.756,.7255;3.3331,-.2302,.0689;2.2805,-1.4003,-1.5551;1.803,-1.7773,.1352;2.1014,.4231,1.7377;2.6847,1.8186,.7761;1.4832,.9542,-1.2367;4.2998,-.0085,-.4039;-.1317,.2068,-.0768;-.9473,1.5326,-.0842;-.9179,-.583,-1.1499;-.5507,-.5069,1.179;-2.4137,1.0313,-.2237;-.7771,2.1312,.8228;-.6499,2.1498,-.9487;-2.2639,-.4955,-.4232;-.5566,-1.6155,-1.2747;-.9093,-.0816,-2.1312;-1.8949,-1.1305,.9323;-.1785,-.2318,2.1738;-3.026,1.2651,.6606;-2.9108,1.4912,-1.0905;-3.1199,-.969,-.9233;-1.8221,-2.2317,.8319;-2.6328,-.9327,1.7279; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0219191386 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3477,.3234,-.3521;2.1868,-.9793,-.5482;2.3999,.7629,.7193;3.3314,-.2352,.0796;2.3002,-1.3885,-1.5639;1.7816,-1.7716,.1093;2.0812,.4506,1.73;2.695,1.8226,.7597;1.5183,.9583,-1.2482;4.3187,-.0427,-.3523;-.1236,.2052,-.0778;-.9459,1.5303,-.0805;-.9174,-.5841,-1.1491;-.5456,-.516,1.1794;-2.4127,1.0311,-.2251;-.778,2.1249,.83;-.6424,2.1509,-.9405;-2.2639,-.4955,-.4223;-.5569,-1.6171,-1.2733;-.9066,-.0809,-2.1291;-1.8977,-1.1273,.9353;-.1732,-.2512,2.1656;-3.0281,1.268,.6559;-2.9044,1.4909,-1.0954;-3.1214,-.9672,-.9218;-1.8478,-2.2315,.8482;-2.6304,-.908,1.7307; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218964717 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3676,.3247,-.3579;2.1861,-.9755,-.5533;2.3968,.7683,.7152;3.3282,-.2369,.0863;2.3092,-1.3714,-1.5741;1.7828,-1.7829,.0908;2.0811,.4736,1.7332;2.6963,1.8282,.7398;1.5044,.958,-1.2469;4.3406,-.0768,-.3018;-.136,.2027,-.075;-.9456,1.5293,-.0772;-.9189,-.5857,-1.1486;-.5458,-.5201,1.1756;-2.4124,1.0314,-.2269;-.7793,2.1171,.8376;-.6404,2.1538,-.9329;-2.2645,-.4958,-.4215;-.5579,-1.6184,-1.2721;-.9088,-.0834,-2.1291;-1.9001,-1.1243,.9384;-.1343,-.2964,2.1756;-3.0324,1.2707,.6503;-2.8986,1.4894,-1.101;-3.122,-.9685,-.9197;-1.8616,-2.2288,.8617;-2.629,-.8895,1.7335; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0219116459 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3521,.3246,-.3572;2.1901,-.9733,-.5588;2.3979,.7738,.7111;3.3233,-.2386,.0934;2.3158,-1.3535,-1.5861;1.7899,-1.7948,.0721;2.0852,.497,1.737;2.6974,1.835,.7184;1.466,.9615,-1.2479;4.3636,-.1181,-.2422;-.1219,.2017,-.0785;-.946,1.5271,-.0736;-.9192,-.5865,-1.1484;-.5396,-.5285,1.1757;-2.412,1.0323,-.2296;-.7808,2.1112,.8442;-.6394,2.1575,-.9252;-2.2652,-.4947,-.4207;-.5604,-1.6203,-1.2719;-.9121,-.0864,-2.1304;-1.9032,-1.1189,.9415;-.1306,-.3191,2.1537;-3.0372,1.2743,.6432;-2.8931,1.4892,-1.1074;-3.1228,-.9684,-.9181;-1.8707,-2.2237,.8714;-2.6301,-.8767,1.7357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218762311 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.355,.3265,-.3624;2.1923,-.9683,-.5664;2.3964,.7824,.7039;3.3236,-.2437,.1052;2.3267,-1.3406,-1.5943;1.7903,-1.7944,.0515;2.0846,.5208,1.7318;2.7016,1.8409,.7006;1.4846,.9633,-1.2567;4.3675,-.1502,-.1922;-.1311,.1983,-.0746;-.9433,1.5262,-.0697;-.9209,-.5886,-1.1473;-.5408,-.5344,1.1713;-2.4107,1.0331,-.2328;-.7819,2.1055,.8514;-.6347,2.16,-.9175;-2.266,-.4944,-.4189;-.5627,-1.6224,-1.2702;-.9141,-.0883,-2.1289;-1.9051,-1.1157,.9451;-.0803,-.3726,2.1679;-3.0409,1.28,.6349;-2.8845,1.4885,-1.1155;-3.1241,-.9676,-.9156;-1.8802,-2.221,.8788;-2.6294,-.8663,1.7396; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218888766 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3617,.3284,-.3682;2.194,-.9648,-.5733;2.3947,.7896,.6987;3.3187,-.2463,.1149;2.3436,-1.3229,-1.606;1.7812,-1.8026,.028;2.0724,.5502,1.7311;2.7067,1.8478,.677;1.4845,.9631,-1.2599;4.3923,-.1949,-.1243;-.1318,.1956,-.0763;-.9445,1.5236,-.064;-.9236,-.5902,-1.1471;-.5324,-.5442,1.1717;-2.4108,1.0345,-.2348;-.7828,2.0968,.861;-.6301,2.1611,-.9068;-2.2679,-.4932,-.417;-.5663,-1.6243,-1.2701;-.9158,-.0892,-2.1285;-1.9081,-1.1127,.9484;-.0991,-.3754,2.1401;-3.0465,1.2847,.628;-2.877,1.4883,-1.1221;-3.1272,-.9663,-.9115;-1.8966,-2.2187,.8883;-2.6277,-.8496,1.7441; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218686299 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3522,.3295,-.3714;2.1984,-.9624,-.5772;2.3948,.7947,.6941;3.3122,-.2475,.1229;2.3618,-1.3142,-1.6089;1.7731,-1.8012,.008;2.0616,.5734,1.7244;2.7159,1.8483,.6646;1.4666,.9662,-1.2642;4.3908,-.2302,-.067;-.1188,.1948,-.08;-.9437,1.5208,-.0599;-.9248,-.5913,-1.1461;-.5347,-.5479,1.1653;-2.4099,1.0347,-.2363;-.7844,2.0882,.8695;-.626,2.1651,-.8971;-2.2687,-.4929,-.4147;-.5699,-1.6265,-1.2698;-.9195,-.091,-2.128;-1.9089,-1.109,.9519;-.0511,-.4225,2.154;-3.0495,1.2894,.6222;-2.8711,1.4865,-1.1274;-3.1302,-.9655,-.9064;-1.9086,-2.2166,.8969;-2.6225,-.8388,1.7498; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218829607 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3568,.331,-.3772;2.2002,-.9578,-.584;2.3914,.8032,.6868;3.3114,-.2528,.1363;2.3723,-1.2975,-1.6196;1.7784,-1.8105,-.0105;2.0626,.6003,1.7263;2.717,1.8571,.6402;1.4649,.9671,-1.2714;4.3856,-.2575,-.0185;-.1319,.1898,-.0763;-.9406,1.5201,-.0558;-.9272,-.5928,-1.1473;-.5236,-.5588,1.1666;-2.4084,1.0368,-.2398;-.7845,2.0789,.8789;-.6224,2.1704,-.8872;-2.2699,-.4913,-.4137;-.5739,-1.6281,-1.2708;-.9242,-.093,-2.1295;-1.9106,-1.1052,.9542;-.048,-.4428,2.1366;-3.0532,1.2953,.6137;-2.862,1.4871,-1.1356;-3.1312,-.9647,-.9045;-1.9177,-2.2115,.9056;-2.621,-.8235,1.7523; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218660972 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3536,.3324,-.3831;2.203,-.9551,-.5865;2.3903,.8069,.682;3.3025,-.2513,.1411;2.3786,-1.2862,-1.623;1.7809,-1.8099,-.0229;2.0573,.6164,1.7177;2.7151,1.8591,.6245;1.4598,.9679,-1.2788;4.4199,-.3177,.0721;-.1221,.1885,-.08;-.9409,1.5169,-.0507;-.9293,-.5939,-1.1462;-.5268,-.5622,1.1614;-2.4073,1.0377,-.24;-.7837,2.0726,.8854;-.6181,2.1702,-.8781;-2.2706,-.4907,-.4111;-.5768,-1.6294,-1.2723;-.9263,-.0931,-2.128;-1.9097,-1.1029,.9579;-.0267,-.4709,2.1323;-3.0547,1.2993,.61;-2.8552,1.4878,-1.1386;-3.1324,-.9639,-.9013;-1.9204,-2.2085,.9111;-2.617,-.8177,1.7555; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218828934 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3555,.3323,-.3871;2.2047,-.9522,-.5935;2.3865,.8164,.6755;3.3056,-.2591,.1582;2.3992,-1.2714,-1.6335;1.7728,-1.819,-.0483;2.0438,.6502,1.7166;2.7209,1.8667,.6022;1.4542,.9664,-1.2833;4.3758,-.3244,.097;-.1214,.1865,-.0833;-.9407,1.5149,-.0459;-.9321,-.5946,-1.1471;-.5201,-.5695,1.1583;-2.4071,1.0386,-.2411;-.7847,2.0622,.8963;-.6143,2.1749,-.8667;-2.2722,-.4897,-.4088;-.5815,-1.6308,-1.2732;-.9312,-.0935,-2.1285;-1.9116,-1.0996,.9608;-.0121,-.4959,2.1228;-3.0603,1.3051,.6037;-2.8482,1.4866,-1.1444;-3.137,-.9624,-.8944;-1.9367,-2.2079,.9231;-2.6125,-.8018,1.762; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218812552 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3532,.3341,-.3934;2.2101,-.9519,-.5947;2.3856,.8208,.6717;3.2909,-.2555,.162;2.4183,-1.2644,-1.6322;1.7696,-1.8181,-.0625;2.0368,.6716,1.7122;2.7287,1.8664,.5866;1.4477,.9675,-1.2903;4.3903,-.3711,.1735;-.1265,.1828,-.0817;-.9358,1.5141,-.0426;-.9338,-.5955,-1.1484;-.5121,-.5772,1.1568;-2.4043,1.04,-.2428;-.7832,2.0529,.9046;-.6112,2.1811,-.8583;-2.2725,-.4885,-.4073;-.5847,-1.6319,-1.2754;-.9362,-.0942,-2.1301;-1.9111,-1.097,.9627;.0073,-.5233,2.1153;-3.0599,1.3087,.5991;-2.8413,1.4867,-1.1483;-3.1386,-.9605,-.8911;-1.9468,-2.2038,.9293;-2.6073,-.789,1.7644; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0218887446 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.355,.3356,-.403;2.2084,-.9454,-.599;2.3773,.8287,.662;3.2985,-.2641,.1811;2.4236,-1.2592,-1.6332;1.771,-1.8191,-.0726;2.0271,.6873,1.7013;2.7239,1.8714,.5757;1.4481,.9676,-1.3017;4.3814,-.3996,.2262;-.1196,.1806,-.0875;-.937,1.5106,-.0375;-.9384,-.5962,-1.1489;-.5122,-.5823,1.152;-2.404,1.0418,-.2408;-.7805,2.0489,.9086;-.6089,2.1779,-.8511;-2.2748,-.4867,-.4039;-.5906,-1.6329,-1.2785;-.9414,-.0943,-2.13;-1.9095,-1.0949,.9662;.0201,-.5419,2.1053;-3.0595,1.312,.6002;-2.8387,1.4895,-1.1469;-3.1417,-.9586,-.8863;-1.9419,-2.1993,.9288;-2.6022,-.7915,1.7693; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217469721 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7273,.366,-.456;2.1738,-1.0797,-.487;2.4266,.7319,.8335;3.2049,-.1391,-.0546;2.3033,-1.5795,-1.4519;1.6297,-1.6704,.2815;1.9472,.2732,1.718;2.7701,1.7609,.9769;1.6921,1.0143,-1.3317;4.1097,.1309,-.6007;-.2888,.1997,.0051;-.9281,1.5703,-.1011;-.9453,-.5862,-1.1321;-.5765,-.4607,1.1806;-2.4139,1.0379,-.2201;-.78,2.1831,.7988;-.6264,2.1576,-.9867;-2.2951,-.5136,-.4173;-.5569,-1.6086,-1.2439;-.9125,-.0721,-2.1056;-1.8802,-1.2223,.9057;-.5055,.092,2.1248;-3.0005,1.2885,.6771;-2.9253,1.4856,-1.0863;-3.1676,-.9463,-.9349;-1.8226,-2.3178,.7593;-2.5918,-1.05,1.7295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0217304516 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.762,.3686,-.4663;2.1708,-1.0839,-.4858;2.4253,.7324,.8384;3.2021,-.1338,-.0603;2.302,-1.582,-1.4513;1.6317,-1.6754,.281;1.9448,.2749,1.7208;2.7704,1.761,.981;1.6931,1.0185,-1.3385;4.1161,.1262,-.5946;-.3054,.2,.0102;-.927,1.5723,-.1008;-.9477,-.5869,-1.1309;-.5828,-.4598,1.1843;-2.4138,1.0388,-.2207;-.7799,2.1869,.798;-.6203,2.154,-.9876;-2.2978,-.5153,-.4177;-.5552,-1.6077,-1.2416;-.9114,-.0705,-2.1028;-1.8816,-1.2272,.9052;-.5109,.0908,2.1291;-2.9993,1.2906,.6769;-2.9256,1.4857,-1.087;-3.1718,-.9456,-.9345;-1.8212,-2.3222,.7585;-2.5923,-1.056,1.7297; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0216929827 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.796,.3716,-.4772;2.1708,-1.0858,-.4857;2.426,.7328,.8405;3.2066,-.1306,-.0646;2.3019,-1.5839,-1.4513;1.6366,-1.6796,.2801;1.9443,.2766,1.7217;2.7715,1.7612,.9843;1.6942,1.0221,-1.3452;4.1363,.1133,-.5792;-.3209,.2004,.0161;-.9279,1.5744,-.1003;-.9514,-.5874,-1.1287;-.5929,-.4578,1.188;-2.4158,1.0399,-.2214;-.7822,2.1919,.7966;-.6156,2.1493,-.9889;-2.3023,-.5171,-.4177;-.5546,-1.6064,-1.2382;-.9119,-.0689,-2.0991;-1.8853,-1.2327,.905;-.5151,.0846,2.1369;-3.0002,1.2934,.6763;-2.9278,1.4856,-1.0882;-3.1778,-.9454,-.934;-1.818,-2.3268,.7555;-2.5967,-1.0674,1.7299; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0216463946 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8287,.3751,-.4883;2.1738,-1.0867,-.4859;2.4291,.7328,.8411;3.214,-.129,-.0674;2.3065,-1.586,-1.4508;1.6385,-1.678,.2793;1.9425,.2766,1.7188;2.776,1.7606,.9867;1.6979,1.0255,-1.3513;4.1562,.1006,-.5642;-.3364,.2003,.0233;-.9297,1.5767,-.0997;-.9559,-.5878,-1.1261;-.6038,-.4554,1.1913;-2.419,1.0407,-.2221;-.7865,2.1959,.7963;-.6145,2.1477,-.9894;-2.3078,-.5189,-.4177;-.5557,-1.6054,-1.2348;-.9135,-.0677,-2.0953;-1.8902,-1.2385,.9044;-.5244,.0834,2.1419;-3.0025,1.2956,.6758;-2.9305,1.4853,-1.0897;-3.1836,-.9451,-.9352;-1.8187,-2.3318,.752;-2.6018,-1.0771,1.73; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0215769989 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8569,.3791,-.4995;2.1795,-1.0861,-.4871;2.4344,.7328,.8396;3.2258,-.1292,-.0684;2.3135,-1.5888,-1.4502;1.6435,-1.6761,.2775;1.9417,.2774,1.7138;2.7831,1.7595,.9898;1.707,1.0288,-1.3589;4.1857,.0812,-.5414;-.3487,.2014,.0287;-.9336,1.5786,-.0989;-.961,-.5879,-1.1228;-.6164,-.4535,1.196;-2.4238,1.0414,-.2229;-.7928,2.2014,.795;-.6136,2.144,-.9902;-2.3145,-.5205,-.4174;-.5574,-1.6042,-1.2302;-.9162,-.0665,-2.091;-1.8969,-1.244,.9041;-.5361,.0789,2.1501;-3.0069,1.2985,.6747;-2.9351,1.4847,-1.0914;-3.1909,-.9449,-.9357;-1.8172,-2.3361,.7466;-2.6107,-1.092,1.7295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0215083130 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8872,.382,-.5092;2.1868,-1.0861,-.4883;2.4412,.7329,.8383;3.2365,-.1296,-.069;2.3233,-1.5898,-1.4506;1.6471,-1.6725,.2751;1.9435,.2782,1.7091;2.7915,1.7589,.9893;1.7184,1.0317,-1.3651;4.1995,.0731,-.5322;-.3625,.2011,.0361;-.938,1.5805,-.0979;-.9661,-.588,-1.1197;-.6285,-.4509,1.1988;-2.4293,1.0418,-.2236;-.7999,2.2037,.7958;-.6175,2.1442,-.9895;-2.3211,-.5218,-.4174;-.5609,-1.6036,-1.2271;-.9191,-.0663,-2.0876;-1.904,-1.2486,.9035;-.5451,.0774,2.1544;-3.0128,1.2994,.6735;-2.9397,1.4841,-1.093;-3.1962,-.9456,-.9381;-1.8196,-2.3394,.7431;-2.6186,-1.0998,1.7286; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0214115489 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.905,.3868,-.5196;2.1964,-1.0838,-.491;2.4499,.7331,.834;3.2522,-.1328,-.067;2.3379,-1.5948,-1.4491;1.6503,-1.6656,.2718;1.9405,.2795,1.6994;2.8061,1.7564,.9934;1.7413,1.0349,-1.3754;4.2395,.0461,-.501;-.3687,.2034,.0388;-.9446,1.5816,-.0965;-.9716,-.5877,-1.1159;-.6413,-.4505,1.2048;-2.4359,1.0421,-.2241;-.8104,2.2099,.7947;-.6187,2.1405,-.9893;-2.3284,-.5229,-.417;-.5639,-1.6024,-1.2209;-.9226,-.0646,-2.0825;-1.9122,-1.2531,.9034;-.568,.0777,2.1617;-3.0203,1.3023,.6718;-2.9462,1.4827,-1.0949;-3.2046,-.9446,-.939;-1.8211,-2.3432,.7364;-2.6307,-1.1168,1.7276; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0213379489 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9354,.3881,-.5273;2.2045,-1.0843,-.4929;2.4579,.734,.8327;3.2614,-.1338,-.0667;2.3483,-1.5935,-1.4514;1.6561,-1.6652,.2667;1.9459,.2837,1.6964;2.8153,1.7568,.9894;1.7547,1.0373,-1.3817;4.2429,.0438,-.4982;-.3822,.2023,.047;-.9502,1.5829,-.0951;-.9762,-.5876,-1.113;-.6528,-.4471,1.206;-2.4424,1.0419,-.2247;-.8181,2.2108,.7961;-.6252,2.141,-.988;-2.3348,-.5236,-.4171;-.568,-1.6021,-1.219;-.9252,-.065,-2.0801;-1.9195,-1.2562,.9026;-.5725,.0747,2.1654;-3.0279,1.3018,.6706;-2.9513,1.482,-1.0963;-3.2085,-.9462,-.9411;-1.8223,-2.3443,.7332;-2.6386,-1.1222,1.7264; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0212294647 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9534,.3917,-.536;2.2162,-1.0827,-.496;2.4691,.7348,.8284;3.2781,-.1382,-.0634;2.3654,-1.5952,-1.4523;1.6607,-1.6608,.261;1.9485,.2881,1.6894;2.8317,1.7559,.9879;1.7851,1.0397,-1.3912;4.2684,.0302,-.4837;-.3883,.2045,.0495;-.9585,1.5837,-.0929;-.9818,-.5872,-1.1094;-.666,-.447,1.2117;-2.4504,1.0418,-.2256;-.8302,2.2133,.7981;-.6311,2.1411,-.9853;-2.3423,-.5246,-.4174;-.5724,-1.6014,-1.214;-.9286,-.0642,-2.0759;-1.9292,-1.2591,.9027;-.589,.0741,2.1717;-3.0382,1.3022,.6682;-2.9583,1.4809,-1.0985;-3.2153,-.9468,-.9441;-1.8281,-2.3468,.7302;-2.6513,-1.1307,1.7248; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0211435869 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9805,.3932,-.5432;2.2264,-1.0824,-.4987;2.4793,.7359,.8257;3.2892,-.1392,-.0635;2.3766,-1.5969,-1.4535;1.6653,-1.6568,.2565;1.9516,.291,1.6832;2.8429,1.756,.9875;1.8005,1.0426,-1.3987;4.2902,.0167,-.4687;-.4,.2036,.0567;-.9657,1.5846,-.0905;-.9868,-.587,-1.1065;-.6778,-.4446,1.2133;-2.4581,1.0411,-.2263;-.8394,2.2147,.8001;-.6352,2.1403,-.9827;-2.3493,-.5255,-.4179;-.5754,-1.6005,-1.2109;-.9307,-.0635,-2.0728;-1.9379,-1.2613,.9023;-.6018,.0746,2.1744;-3.0461,1.302,.6671;-2.9638,1.4802,-1.1002;-3.2207,-.9477,-.9463;-1.8338,-2.3481,.7296;-2.66,-1.134,1.7243; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0210292267 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9978,.3965,-.5512;2.2385,-1.0808,-.5019;2.491,.7368,.8214;3.3077,-.1447,-.0589;2.3927,-1.5976,-1.4552;1.6732,-1.6536,.2503;1.9567,.2956,1.6761;2.8589,1.7553,.9854;1.8311,1.0439,-1.4073;4.2995,.014,-.4662;-.4058,.2056,.0589;-.9748,1.585,-.0879;-.9921,-.5866,-1.1032;-.6908,-.4443,1.2184;-2.4666,1.0407,-.2271;-.8519,2.2167,.8024;-.6423,2.1402,-.9795;-2.3567,-.5263,-.4184;-.5797,-1.5997,-1.2065;-.9344,-.0629,-2.0691;-1.9481,-1.2631,.9025;-.6173,.0735,2.1806;-3.0572,1.3017,.6646;-2.9712,1.4789,-1.1023;-3.2271,-.9487,-.949;-1.8397,-2.3497,.7272;-2.6736,-1.141,1.7227; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0209241605 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0228,.3969,-.5566;2.2496,-1.0812,-.5047;2.5024,.7383,.819;3.3144,-.1442,-.0609;2.41,-1.5979,-1.457;1.6784,-1.6516,.2452;1.9636,.3008,1.6722;2.8756,1.7551,.9806;1.8563,1.0449,-1.4139;4.3327,-.0072,-.4437;-.4161,.2048,.0659;-.9826,1.5859,-.0851;-.9968,-.5864,-1.1004;-.7013,-.4424,1.2199;-2.4745,1.0399,-.2283;-.8651,2.2167,.8062;-.6508,2.1424,-.9754;-2.3631,-.5268,-.419;-.5849,-1.5997,-1.203;-.9377,-.0631,-2.0664;-1.9568,-1.2641,.9022;-.627,.0704,2.1847;-3.0693,1.3002,.6611;-2.9773,1.4771,-1.105;-3.2314,-.9503,-.9516;-1.8464,-2.3495,.7259;-2.6855,-1.1438,1.7199; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0208342358 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0395,.4006,-.5651;2.2601,-1.0792,-.5081;2.5131,.7395,.8144;3.3347,-.1512,-.0547;2.4228,-1.5998,-1.458;1.6825,-1.6477,.2382;1.9648,.3066,1.6651;2.8897,1.7547,.9801;1.8729,1.0494,-1.4244;4.3378,-.0099,-.4411;-.4224,.2065,.0679;-.9915,1.5861,-.0816;-1.0017,-.5859,-1.0976;-.7133,-.442,1.2241;-2.4826,1.0391,-.229;-.8758,2.2175,.8097;-.6549,2.1426,-.9708;-2.3701,-.5279,-.4196;-.5873,-1.5984,-1.1995;-.9394,-.0617,-2.0629;-1.966,-1.266,.9025;-.6443,.0747,2.1868;-3.0784,1.3002,.6592;-2.9823,1.476,-1.1076;-3.2376,-.951,-.9542;-1.855,-2.3519,.7268;-2.6935,-1.1454,1.7205; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0207117632 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0631,.4006,-.5699;2.2726,-1.0798,-.5108;2.5259,.7406,.8119;3.3425,-.1507,-.057;2.4387,-1.6004,-1.46;1.6914,-1.6454,.2335;1.9735,.3103,1.6593;2.9061,1.7543,.9771;1.9075,1.0469,-1.4284;4.3593,-.0204,-.4313;-.4307,.2065,.0736;-1.0002,1.5866,-.0782;-1.0061,-.5856,-1.0947;-.7249,-.4405,1.2269;-2.491,1.0382,-.2306;-.8896,2.217,.8143;-.6632,2.1444,-.9656;-2.3767,-.5285,-.4206;-.5914,-1.5979,-1.1958;-.9425,-.0615,-2.0598;-1.9761,-1.2664,.9026;-.6593,.0741,2.1916;-3.0913,1.2988,.6551;-2.9888,1.4744,-1.1107;-3.2423,-.9526,-.9575;-1.8625,-2.3518,.7265;-2.7079,-1.1484,1.7182; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0206098289 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0797,.403,-.5761;2.2844,-1.0776,-.5139;2.538,.7419,.8069;3.3625,-.1566,-.0526;2.4496,-1.5997,-1.4624;1.6998,-1.6437,.2284;1.9829,.3152,1.6553;2.9172,1.7559,.9725;1.9204,1.051,-1.4371;4.3781,-.03,-.4222;-.4384,.2074,.0774;-1.0099,1.5871,-.0752;-1.0115,-.5852,-1.0917;-.7374,-.4395,1.2298;-2.5,1.0375,-.2319;-.9002,2.2178,.8172;-.6701,2.1447,-.9621;-2.3838,-.5292,-.4215;-.5955,-1.5972,-1.1927;-.9453,-.0614,-2.057;-1.9859,-1.2671,.9027;-.6597,.0653,2.1983;-3.102,1.2979,.6523;-2.9948,1.4736,-1.1136;-3.2472,-.955,-.96;-1.867,-2.3518,.7261;-2.7189,-1.1508,1.7169; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0205022346 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1043,.4042,-.5829;2.2966,-1.0789,-.516;2.5511,.7425,.8054;3.3714,-.1561,-.0547;2.4674,-1.6039,-1.4622;1.7039,-1.6376,.2252;1.9839,.3169,1.6476;2.9368,1.7541,.9734;1.946,1.0511,-1.443;4.3902,-.0346,-.4184;-.4465,.208,.0818;-1.0184,1.5872,-.0717;-1.0159,-.5847,-1.0888;-.7485,-.4394,1.2341;-2.508,1.0365,-.233;-.9135,2.2185,.8211;-.6765,2.146,-.9569;-2.3907,-.53,-.4225;-.599,-1.5964,-1.1882;-.9472,-.06,-2.0533;-1.996,-1.2686,.9025;-.6899,.078,2.1971;-3.1123,1.2973,.6497;-3.0003,1.4724,-1.1163;-3.2529,-.9546,-.9645;-1.8808,-2.3535,.7269;-2.7293,-1.1507,1.7159; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0203791908 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1185,.4052,-.5868;2.3098,-1.0764,-.5192;2.5643,.7435,.7999;3.3903,-.1609,-.0522;2.4793,-1.6026,-1.4647;1.7178,-1.6371,.22;2.0005,.3214,1.6435;2.949,1.755,.968;1.9696,1.0511,-1.448;4.4116,-.0442,-.4105;-.4544,.2083,.0867;-1.0283,1.5878,-.0685;-1.0209,-.5846,-1.0859;-.7614,-.4373,1.2361;-2.5171,1.0358,-.2346;-.926,2.2178,.8252;-.6848,2.1471,-.9525;-2.3976,-.5305,-.4236;-.6035,-1.5961,-1.1851;-.9501,-.0605,-2.0507;-2.0062,-1.2684,.9027;-.6934,.0694,2.2046;-3.1252,1.2955,.6458;-3.007,1.4711,-1.1193;-3.2574,-.9573,-.967;-1.8843,-2.3528,.726;-2.7438,-1.1543,1.7134; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0202677382 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1422,.406,-.5928;2.3222,-1.0777,-.5214;2.5781,.7449,.7981;3.4022,-.1614,-.0535;2.494,-1.6038,-1.4667;1.725,-1.636,.2162;2.0064,.3257,1.64;2.9654,1.7557,.965;1.9857,1.0528,-1.4551;4.4254,-.0489,-.4074;-.4622,.2095,.0905;-1.0377,1.5879,-.0651;-1.0256,-.584,-1.0827;-.7737,-.4377,1.2408;-2.5259,1.035,-.2364;-.939,2.2188,.8286;-.6913,2.1477,-.9479;-2.4047,-.5311,-.4248;-.6069,-1.5951,-1.1809;-.9524,-.0597,-2.0473;-2.017,-1.2692,.9028;-.7068,.0682,2.2095;-3.1366,1.2951,.642;-3.0127,1.47,-1.1231;-3.2627,-.9585,-.9709;-1.8943,-2.3532,.7266;-2.7558,-1.1551,1.7119; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0201530690 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1568,.4082,-.5983;2.3357,-1.0753,-.5242;2.5919,.7451,.7925;3.4195,-.1659,-.0514;2.5112,-1.6068,-1.4662;1.7321,-1.6282,.2128;2.0148,.3272,1.6307;2.9844,1.7536,.9638;2.0154,1.053,-1.461;4.4451,-.0584,-.4001;-.471,.2092,.0966;-1.0474,1.5886,-.0613;-1.0304,-.5838,-1.0796;-.7852,-.4354,1.2427;-2.5343,1.0339,-.2376;-.953,2.2181,.8337;-.6994,2.1501,-.9419;-2.4115,-.5319,-.4259;-.6111,-1.5947,-1.1768;-.9542,-.059,-2.0437;-2.0266,-1.2702,.9024;-.7305,.0767,2.209;-3.1489,1.2934,.6384;-3.0182,1.4683,-1.1261;-3.2676,-.9593,-.9748;-1.9049,-2.3544,.7271;-2.7671,-1.1554,1.7099; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0200268421 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1801,.4071,-.602;2.3474,-1.0768,-.5267;2.6052,.7468,.7911;3.4307,-.1655,-.0541;2.5206,-1.6051,-1.4701;1.747,-1.6328,.2079;2.03,.333,1.6311;2.9958,1.7561,.958;2.0317,1.0528,-1.4659;4.4574,-.0611,-.3996;-.4779,.2111,.0994;-1.0567,1.5885,-.0579;-1.0345,-.5832,-1.0767;-.7987,-.4357,1.2481;-2.5431,1.0333,-.24;-.9659,2.2184,.8373;-.706,2.1504,-.9375;-2.4179,-.5323,-.4274;-.614,-1.5939,-1.1728;-.9566,-.0591,-2.0409;-2.0377,-1.2698,.9029;-.7339,.0666,2.2189;-3.1614,1.2925,.6336;-3.0242,1.4671,-1.1303;-3.2719,-.9618,-.9779;-1.9097,-2.3536,.7265;-2.7824,-1.1589,1.7076; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0199237343 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1932,.4099,-.6083;2.3606,-1.0752,-.5295;2.6198,.748,.7854;3.447,-.1708,-.0512;2.5401,-1.6076,-1.4705;1.7495,-1.6258,.2042;2.0343,.3377,1.623;3.0182,1.7549,.9539;2.0572,1.0539,-1.4738;4.4766,-.0717,-.392;-.4858,.211,.1064;-1.0666,1.5895,-.0539;-1.0389,-.5826,-1.073;-.809,-.4347,1.25;-2.5517,1.0322,-.2421;-.9815,2.2186,.8425;-.7142,2.1532,-.9312;-2.4244,-.5331,-.4286;-.6175,-1.593,-1.1678;-.9576,-.058,-2.0367;-2.0473,-1.2708,.9024;-.7532,.069,2.2207;-3.1751,1.2916,.6278;-3.0288,1.4648,-1.1353;-3.2761,-.9629,-.9827;-1.9224,-2.3543,.7274;-2.7936,-1.1579,1.7048; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0198038251 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.216,.4096,-.6129;2.3719,-1.0754,-.5316;2.6327,.7487,.7828;3.4597,-.1709,-.0539;2.5486,-1.6093,-1.4713;1.7624,-1.6243,.2009;2.0474,.3399,1.6184;3.0297,1.7551,.9525;2.0775,1.054,-1.4789;4.4898,-.0754,-.3914;-.494,.2122,.1099;-1.0757,1.5892,-.0498;-1.0424,-.5823,-1.0702;-.8232,-.4333,1.2552;-2.5597,1.031,-.2436;-.9928,2.2177,.847;-.7197,2.1537,-.9254;-2.4306,-.534,-.4303;-.6195,-1.5922,-1.1641;-.9583,-.0575,-2.0335;-2.058,-1.2713,.9024;-.771,.0738,2.2239;-3.1851,1.2897,.6248;-3.0336,1.4641,-1.1379;-3.2802,-.9644,-.9868;-1.9289,-2.3551,.7277;-2.8061,-1.1597,1.7034; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0196886858 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2314,.4112,-.618;2.3854,-1.0746,-.5345;2.6483,.7502,.7779;3.4751,-.1749,-.053;2.5643,-1.6101,-1.4734;1.7685,-1.62,.1974;2.0564,.3449,1.6127;3.0491,1.7558,.9468;2.1005,1.0542,-1.4853;4.5071,-.0837,-.3868;-.5013,.2128,.1167;-1.0862,1.59,-.0463;-1.0462,-.5816,-1.066;-.8353,-.433,1.2585;-2.569,1.0302,-.2463;-1.0086,2.2189,.851;-.7284,2.1549,-.9206;-2.437,-.5345,-.432;-.6227,-1.5914,-1.1586;-.9592,-.0571,-2.0292;-2.0689,-1.2714,.9021;-.7825,.068,2.2309;-3.1991,1.2881,.6193;-3.04,1.4625,-1.1427;-3.2836,-.9667,-.9918;-1.9375,-2.3545,.7273;-2.8215,-1.1619,1.6995; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0195738406 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2528,.412,-.6239;2.3968,-1.0742,-.5367;2.6617,.7514,.7742;3.4888,-.1764,-.0544;2.5758,-1.6118,-1.4742;1.7785,-1.6172,.1934;2.0674,.3491,1.6073;3.0645,1.7558,.9436;2.1211,1.0548,-1.492;4.5227,-.0902,-.384;-.5102,.2137,.1217;-1.0954,1.59,-.0419;-1.0496,-.5813,-1.0625;-.8495,-.4316,1.2634;-2.5768,1.0289,-.248;-1.0209,2.2185,.8556;-.7338,2.1558,-.9143;-2.443,-.5356,-.4339;-.6245,-1.5905,-1.1539;-.959,-.0562,-2.0252;-2.0797,-1.2725,.9018;-.8022,.0724,2.234;-3.2099,1.2864,.6153;-3.0441,1.4612,-1.1463;-3.2873,-.9678,-.9968;-1.9467,-2.3556,.7281;-2.8334,-1.1624,1.6973; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 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 -0.0194559019 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2689,.4126,-.6282;2.4099,-1.0736,-.5394;2.6778,.753,.7692;3.5035,-.1793,-.0553;2.5893,-1.6135,-1.4756;1.7867,-1.6129,.1908;2.0794,.3536,1.6015;3.0833,1.7565,.9381;2.144,1.0543,-1.4975;4.5374,-.0964,-.383;-.5178,.2144,.1289;-1.1057,1.5905,-.0379;-1.0526,-.5807,-1.0582;-.8625,-.4314,1.268;-2.5857,1.028,-.2512;-1.037,2.2192,.8603;-.7414,2.1569,-.9086;-2.449,-.5361,-.436;-.6268,-1.5897,-1.1479;-.9585,-.0558,-2.0205;-2.0911,-1.2726,.9012;-.8181,.0696,2.2407;-3.2239,1.2849,.6087;-3.0493,1.4596,-1.1518;-3.2901,-.97,-1.0027;-1.9554,-2.3554,.7271;-2.8501,-1.1651,1.693; 1 open 1 0 1 -428.030554721613 -428.077905774628 -0.047351053015 -428.140183040252 -0.062277265624 -428.148110666921 -0.007927626669 -428.150670182774 -0.002559515853 -428.151834685018 -0.001164502244 -428.152482699535 -0.000648014517 -428.152828811259 -0.000346111724 -428.153311805447 -0.000482994189 -428.153558864212 -0.000247058765 -428.153632194071 -0.000073329859 -428.153667543846 -0.000035349775 -428.153679731095 -0.000012187249 -428.153681883498 -0.000002152403 -428.153682174326 -0.000000290827 -428.153615241750 0.000066932575 -428.153615488992 -0.000000247242 -428.153615496710 -0.000000007718 -428.153615500938 -0.000000004228 -428.153615501929 -0.000000000991 -428.153615502511 -0.000000000583 -428.153615503074 -0.000000000563 -428.153615503680 -0.000000000606 -428.153615504191 -0.000000000510 -428.153615505087 -0.000000000896 -428.153615506153 -0.000000001066 -428.153615507398 -0.000000001245 -428.153615507641 -0.000000000243 -428.153615507652 -0.000000000011 -428.153615507648 0.000000000004 -428.153615508 30 0.1225 4.228682500101e+02 -2.254325748954e+03 7.704685066204e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.1225 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8082 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531405683. 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= 27495 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.26D-01 2.01D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.71D-02 3.36D-02. 78 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 9.93D-04 9.84D-03. 78 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 2.71D-05 1.26D-03. 78 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 2.54D-07 4.71D-05. 78 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 2.71D-09 4.27D-06. 78 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 2.74D-11 4.15D-07. 38 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 2.34D-13 3.71D-08. 2 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 1.92D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.37D-16 Solved reduced A of dimension 586 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 176.414 5.873 123.798 -14.872 -5.990 130.446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.02286 -0.00123 -0.00186 -0.02943 0.00023 -0.00220 -0.00207 0.00016 -0.00105 0.00185 -0.10461 0.03477 0.00323 0.09903 -0.01444 -0.00022 -0.00030 -0.00888 -0.00037 -0.00008 -0.01840 -0.00258 0.00017 -0.00039 -0.00028 0.00526 0.00201 -12.85111 -0.69278 -1.04393 -16.54503 0.51872 -4.91519 -4.61838 0.36503 -2.35044 4.13680 -58.80100 19.54465 1.81532 55.66469 -8.11494 -0.48408 -0.66728 -4.98963 -0.83755 -0.16888 -10.34188 -5.75520 0.39047 -0.87536 -0.62140 11.76111 4.48868 -4.58560 -0.24720 -0.37250 -5.90368 0.18509 -1.75386 -1.64795 0.13025 -0.83870 1.47611 -20.98166 6.97402 0.64775 19.86255 -2.89561 -0.17273 -0.23810 -1.78043 -0.29886 -0.06026 -3.69024 -2.05360 0.13933 -0.31235 -0.22173 4.19665 1.60167 -4.28667 -0.23109 -0.34822 -5.51883 0.17303 -1.63953 -1.54052 0.12176 -0.78402 1.37989 -19.61390 6.51939 0.60552 18.56774 -2.70685 -0.16147 -0.22258 -1.66436 -0.27938 -0.05633 -3.44968 -1.91973 0.13025 -0.29199 -0.20728 3.92308 1.49726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.066774 -0.016617 -0.017327 0.008637 0.000623 0.002159 0.002050 0.000825 -0.001680 -0.006870 -0.209763 -0.004251 -0.000483 0.088130 -0.009592 -0.002352 -0.000484 -0.009108 -0.001185 -0.000491 0.006488 -0.009197 -0.000021 -0.000594 -0.000121 0.000216 0.003063 -0.034704 -0.000514 0.012764 0.012448 -0.000632 -0.003411 0.001842 -0.001988 -0.000061 0.006939 0.104241 0.013407 -0.001052 0.078287 0.003640 0.001816 -0.001537 -0.000897 -0.002210 0.000939 -0.003388 -0.000010 0.000894 0.000423 -0.000576 0.001327 -0.001796 -0.032070 0.017131 0.004563 -0.021085 0.000009 0.001251 -0.003892 0.001163 0.001741 -0.000070 0.105522 -0.009156 0.001535 -0.166417 0.005952 0.000536 0.002020 0.010005 0.003395 -0.000448 -0.003100 0.009207 -0.000873 0.000170 0.000696 -0.001542 -0.001267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.001065 0.018752 0.006206 0.085230 0.000112 -0.002559 0.002495 -0.000082 0.000826 -0.001980 -0.034531 -0.013967 -0.001396 -0.244930 -0.002437 0.000722 0.001036 -0.001895 -0.000941 -0.000049 -0.006533 -0.006938 -0.001047 0.000140 0.000157 0.003519 0.001300 -0.020389 -0.006625 -0.016744 -0.101361 -0.000969 -0.003009 0.001666 -0.000690 -0.001234 0.006439 0.044429 0.004128 -0.000505 0.025477 0.000733 0.000295 -0.001695 0.004411 -0.000119 -0.001181 0.004890 0.007411 0.001463 -0.000030 0.001091 0.001574 -0.000247 0.003676 -0.001749 -0.001049 0.097461 -0.002830 0.002453 0.000226 -0.002339 -0.002046 0.008235 -0.003170 -0.008011 -0.003371 -0.016940 -0.001888 -0.000346 -0.000806 -0.006846 -0.000540 -0.000936 0.000958 0.017133 -0.000818 0.000070 -0.000104 0.001944 -0.000272 0.1513 -0.6398 0.7535 0.1219 0.7686 0.6281 0.9809 0.0031 -0.1943 -0.0393 -0.0315 0.0708 -5.272 -4.231 9.503 -1.881 -1.51 3.391 -1.758 -1.411 3.17 1 C 13 0.8376 -0.5372 0.099 0.4246 0.7543 0.5008 -0.3437 -0.3775 0.8599 -0.0294 0.0089 0.0205 -3.949 1.192 2.757 -1.409 0.425 0.984 -1.317 0.397 0.92 2 C 13 0.8782 -0.1249 0.4616 -0.2449 0.7116 0.6585 0.4107 0.6914 -0.5944 -0.027 0.0097 0.0174 -3.625 1.296 2.329 -1.293 0.462 0.831 -1.209 0.432 0.777 3 C 13 0.5527 -0.5368 0.6375 0.0509 0.7852 0.6171 0.8318 0.3087 -0.4613 -0.191 0.0946 0.0965 -25.636 12.69 12.946 -9.148 4.528 4.619 -8.551 4.233 4.318 4 C 13 0.1477 0.7239 0.6739 0.9263 -0.3401 0.1624 -0.3467 -0.6002 0.7208 -0.0032 4.0E-4 0.0028 -1.731 0.22 1.511 -0.618 0.079 0.539 -0.577 0.073 0.504 5 H 1 0.2305 0.9357 -0.2672 0.6715 0.0458 0.7396 0.7042 -0.3499 -0.6178 -0.0047 -0.0013 0.0061 -2.53 -0.709 3.239 -0.903 -0.253 1.156 -0.844 -0.237 1.08 6 H 1 -0.2789 0.0773 0.9572 -0.6204 0.7463 -0.241 0.733 0.6611 0.1602 -0.0044 -3.0E-4 0.0047 -2.326 -0.162 2.488 -0.83 -0.058 0.888 -0.776 -0.054 0.83 7 H 1 0.0977 0.8739 0.4762 0.9453 -0.2311 0.2302 -0.3112 -0.4276 0.8487 -0.0033 7.0E-4 0.0026 -1.745 0.362 1.384 -0.623 0.129 0.494 -0.582 0.121 0.462 8 H 1 0.961 -0.1705 0.2176 0.0227 0.8332 0.5525 -0.2755 -0.526 0.8046 -0.0021 -0.0014 0.0035 -1.124 -0.744 1.868 -0.401 -0.266 0.667 -0.375 -0.248 0.623 9 H 1 0.7455 0.3193 -0.585 0.6573 -0.4971 0.5664 0.11 0.8068 0.5805 -0.0128 2.0E-4 0.0126 -6.813 0.093 6.72 -2.431 0.033 2.398 -2.273 0.031 2.242 10 H 1 0.9856 0.1038 -0.1337 0.0018 0.7836 0.6213 0.1693 -0.6126 0.7721 -0.2194 0.1016 0.1178 -29.445 13.64 15.805 -10.507 4.867 5.64 -9.822 4.55 5.272 11 C 13 0.7088 0.5335 0.4614 -0.5316 -0.0258 0.8466 -0.4636 0.8454 -0.2653 -0.0121 -0.0115 0.0236 -1.621 -1.544 3.164 -0.578 -0.551 1.129 -0.541 -0.515 1.055 12 C 13 0.383 0.7715 0.508 0.9192 -0.264 -0.2922 0.0913 -0.5789 0.8103 -0.004 1.0E-4 0.0039 -0.532 0.011 0.521 -0.19 0.004 0.186 -0.177 0.004 0.174 13 C 13 -0.3899 -0.3237 0.8621 0.5823 0.6385 0.5031 0.7134 -0.6982 0.0604 -0.1716 -0.1584 0.33 -23.024 -21.26 44.284 -8.216 -7.586 15.802 -7.68 -7.092 14.772 14 C 13 0.9848 0.1721 -0.0248 -0.1324 0.835 0.5341 0.1126 -0.5227 0.845 -0.01 0.0028 0.0072 -1.347 0.378 0.968 -0.481 0.135 0.346 -0.449 0.126 0.323 15 C 13 0.9784 -0.1723 -0.1142 0.145 0.1784 0.9732 0.1473 0.9688 -0.1995 -0.0025 5.0E-4 0.002 -1.341 0.276 1.065 -0.479 0.098 0.38 -0.447 0.092 0.355 16 H 1 -0.5703 0.8182 -0.0729 0.6781 0.519 0.5205 -0.4637 -0.2474 0.8507 -0.0022 -0.001 0.0032 -1.167 -0.529 1.696 -0.416 -0.189 0.605 -0.389 -0.176 0.566 17 H 1 0.9791 0.056 -0.1958 0.0334 0.9042 0.4257 0.2008 -0.4233 0.8834 -0.0101 -0.0042 0.0143 -1.355 -0.562 1.917 -0.484 -0.201 0.684 -0.452 -0.188 0.64 18 C 13 0.5031 0.8601 0.0844 0.8642 -0.5014 -0.0417 -0.0064 -0.0939 0.9956 -0.0028 -6.0E-4 0.0034 -1.501 -0.338 1.839 -0.536 -0.12 0.656 -0.501 -0.113 0.613 19 H 1 0.6441 0.255 0.7212 0.7071 -0.5581 -0.4342 0.2918 0.7896 -0.5398 -0.0018 3.0E-4 0.0016 -0.978 0.145 0.833 -0.349 0.052 0.297 -0.326 0.049 0.278 20 H 1 0.4753 0.6932 -0.5418 0.0129 0.6102 0.7921 0.8797 -0.3835 0.2811 -0.0086 -0.0023 0.0109 -1.156 -0.306 1.462 -0.413 -0.109 0.522 -0.386 -0.102 0.488 21 C 13 0.6361 0.5974 -0.4884 0.7695 -0.5383 0.3437 0.0575 0.5944 0.8021 -0.0214 -0.001 0.0224 -11.42 -0.551 11.971 -4.075 -0.197 4.272 -3.809 -0.184 3.993 22 H 1 -0.5964 0.0111 0.8026 0.5527 0.7308 0.4006 -0.5822 0.6825 -0.442 -0.002 -3.0E-4 0.0023 -1.051 -0.185 1.236 -0.375 -0.066 0.441 -0.351 -0.062 0.412 23 H 1 0.9893 -0.1372 0.0504 -0.0792 -0.2132 0.9738 0.1229 0.9673 0.2217 -6.0E-4 2.0E-4 5.0E-4 -0.328 0.084 0.244 -0.117 0.03 0.087 -0.109 0.028 0.081 24 H 1 0.7414 -0.4324 -0.5132 0.3542 0.9017 -0.248 0.57 0.0021 0.8217 -0.001 -5.0E-4 0.0015 -0.516 -0.259 0.775 -0.184 -0.092 0.277 -0.172 -0.086 0.259 25 H 1 0.7098 -0.684 0.1682 -0.3565 -0.1429 0.9233 0.6075 0.7153 0.3453 -0.0028 -0.0025 0.0053 -1.496 -1.308 2.803 -0.534 -0.467 1.0 -0.499 -0.436 0.935 26 H 1 5.55756341e-01 4.45209274e-01 -5.60035888e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000000422 -0.000000963 0.000002097 -0.000000168 -0.000000036 -0.000000442 -0.000000350 -0.000002358 0.000001662 -0.000000148 -0.000001614 0.000001982 -0.000000031 0.000000119 -0.000000271 -0.000001257 -0.000001500 -0.000000375 -0.000000660 -0.000002622 0.000001134 0.000000362 -0.000002495 0.000003269 0.000001225 0.000000545 0.000001601 0.000000505 -0.000001584 0.000002273 0.000000105 0.000000735 0.000000006 0.000000951 0.000000158 0.000001095 0.000000768 0.000000798 -0.000001084 -0.000001309 -0.000001284 -0.000001057 0.000001163 0.000000976 -0.000000448 0.000000633 -0.000000419 0.000001667 0.000001534 0.000001165 0.000001893 -0.000000729 0.000001941 -0.000001703 -0.000000360 0.000001815 -0.000001876 0.000001049 0.000002541 -0.000000670 -0.000000857 0.000000051 -0.000001780 -0.000001075 -0.000001791 0.000000005 0.000000090 0.000000915 -0.000000165 0.000001102 0.000002639 -0.000000298 0.000000144 0.000002512 -0.000002633 -0.000001627 0.000000166 -0.000003272 -0.000001484 -0.000000409 -0.000002611 0.000003272 0.000001409 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -428.040896396163 -428.086445962586 -0.045549566423 -428.144670133279 -0.058224170693 -428.152002464145 -0.007332330865 -428.153722674953 -0.001720210808 -428.154438697316 -0.000716022363 -428.154700137777 -0.000261440462 -428.154831303992 -0.000131166215 -428.154993894195 -0.000162590203 -428.155068193319 -0.000074299123 -428.155082834788 -0.000014641470 -428.155086039375 -0.000003204587 -428.155086328198 -0.000000288822 -428.155022333860 0.000063994338 -428.155022586840 -0.000000252980 -428.155022598557 -0.000000011717 -428.155022602277 -0.000000003720 -428.155022603845 -0.000000001568 -428.155022604485 -0.000000000640 -428.155022604797 -0.000000000312 -428.155022604900 -0.000000000103 -428.155022604940 -0.000000000040 -428.155022604979 -0.000000000038 -428.155022605005 -0.000000000026 -428.155022605029 -0.000000000024 -428.155022605022 0.000000000007 -428.155022605 26 0.4232 4.228555249130e+02 -2.253980242498e+03 7.703147720832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.4232 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.051323622366 -428.095536601396 -0.044212979031 -428.150936390236 -0.055399788840 -428.158045331410 -0.007108941174 -428.159227792968 -0.001182461558 -428.159696422160 -0.000468629192 -428.159770118981 -0.000073696821 -428.159794820874 -0.000024701893 -428.159812785405 -0.000017964531 -428.159821448052 -0.000008662647 -428.159823947893 -0.000002499841 -428.159824512442 -0.000000564549 -428.159759497205 0.000065015237 -428.159759748748 -0.000000251543 -428.159759757244 -0.000000008496 -428.159759760435 -0.000000003191 -428.159759761058 -0.000000000624 -428.159759761206 -0.000000000148 -428.159759761264 -0.000000000058 -428.159759761279 -0.000000000016 -428.159759761297 -0.000000000017 -428.159759761297 0.000000000000 -428.159759761298 -0.000000000001 -428.159759761296 0.000000000002 -428.159759761 24 0.6584 4.228395320031e+02 -2.253595127206e+03 7.701380847734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.6584 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.062099193968 -428.105320688989 -0.043221495020 -428.159072795108 -0.053752106119 -428.166207762356 -0.007134967249 -428.167230416514 -0.001022654158 -428.167610826917 -0.000380410404 -428.167639251517 -0.000028424600 -428.167644604650 -0.000005353133 -428.167645792726 -0.000001188075 -428.167584956344 0.000060836382 -428.167585270162 -0.000000313818 -428.167585305129 -0.000000034968 -428.167585322232 -0.000000017103 -428.167585333734 -0.000000011501 -428.167585337808 -0.000000004075 -428.167585339176 -0.000000001367 -428.167585339489 -0.000000000313 -428.167585339555 -0.000000000066 -428.167585339567 -0.000000000012 -428.167585339568 -0.000000000001 -428.167585340 20 0.8057 4.228209817829e+02 -2.253285158522e+03 7.699969127202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.8057 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.073377375926 -428.115813915230 -0.042436539304 -428.168723791457 -0.052909876227 -428.175897035516 -0.007173244059 -428.176963127863 -0.001066092347 -428.177343024618 -0.000379896755 -428.177382126137 -0.000039101519 -428.177393058935 -0.000010932798 -428.177398079261 -0.000005020326 -428.177399640104 -0.000001560843 -428.177339156648 0.000060483456 -428.177339438004 -0.000000281356 -428.177339461496 -0.000000023492 -428.177339474266 -0.000000012770 -428.177339479584 -0.000000005318 -428.177339481243 -0.000000001659 -428.177339481871 -0.000000000627 -428.177339481960 -0.000000000089 -428.177339481976 -0.000000000016 -428.177339481975 0.000000000001 -428.177339482 20 0.8884 4.227992001179e+02 -2.253108834164e+03 7.699226276890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.8884 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.085205933369 -428.126927186144 -0.041721252775 -428.179212447541 -0.052285261396 -428.186223133769 -0.007010686228 -428.187362886425 -0.001139752656 -428.187715697804 -0.000352811379 -428.187758655909 -0.000042958105 -428.187770355264 -0.000011699355 -428.187774779701 -0.000004424437 -428.187775676204 -0.000000896503 -428.187710532331 0.000065143873 -428.187710779975 -0.000000247644 -428.187710793121 -0.000000013146 -428.187710800612 -0.000000007491 -428.187710802012 -0.000000001400 -428.187710802360 -0.000000000348 -428.187710802485 -0.000000000125 -428.187710802497 -0.000000000012 -428.187710802505 -0.000000000008 -428.187710803 19 0.9339 4.227783543113e+02 -2.253121613140e+03 7.699412728921e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.097612718078 -428.138522911535 -0.040910193457 -428.189681610364 -0.051158698829 -428.196264283214 -0.006582672850 -428.197379600247 -0.001115317033 -428.197655990563 -0.000276390316 -428.197689485708 -0.000033495145 -428.197697372929 -0.000007887221 -428.197699386217 -0.000002013287 -428.197632173175 0.000067213042 -428.197632433464 -0.000000260290 -428.197632449440 -0.000000015975 -428.197632455637 -0.000000006198 -428.197632457387 -0.000000001750 -428.197632457724 -0.000000000337 -428.197632457821 -0.000000000097 -428.197632457831 -0.000000000010 -428.197632457824 0.000000000007 -428.197632458 18 0.9597 4.227630928309e+02 -2.253371720528e+03 7.700744825846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.110668476606 -428.150447490109 -0.039779013503 -428.199304530387 -0.048857040278 -428.205244260014 -0.005939729627 -428.206196813396 -0.000952553382 -428.206390729406 -0.000193916009 -428.206412478389 -0.000021748983 -428.206416766215 -0.000004287826 -428.206344459623 0.000072306592 -428.206344774147 -0.000000314524 -428.206344807066 -0.000000032919 -428.206344823907 -0.000000016841 -428.206344828966 -0.000000005059 -428.206344829693 -0.000000000727 -428.206344829808 -0.000000000115 -428.206344829815 -0.000000000007 -428.206344830 16 0.9749 4.227582339827e+02 -2.253910615182e+03 7.703453731912e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9749 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.124347551446 -428.162413054530 -0.038065503084 -428.207382808205 -0.044969753675 -428.212575883403 -0.005193075198 -428.213276714169 -0.000700830766 -428.213406841446 -0.000130127277 -428.213419704907 -0.000012863461 -428.213421822673 -0.000002117766 -428.213345543957 0.000076278716 -428.213345826845 -0.000000282888 -428.213345845856 -0.000000019011 -428.213345853995 -0.000000008139 -428.213345855894 -0.000000001899 -428.213345856196 -0.000000000302 -428.213345856252 -0.000000000055 -428.213345856254 -0.000000000002 -428.213345856 16 0.9843 4.227685703084e+02 -2.254801392158e+03 7.707831330499e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9843 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.137910531783 -428.173614535199 -0.035704003416 -428.213513432245 -0.039898897046 -428.217928382829 -0.004414950584 -428.218377197983 -0.000448815154 -428.218462050505 -0.000084852522 -428.218469684629 -0.000007634123 -428.218399521462 0.000070163167 -428.218399886076 -0.000000364614 -428.218399922196 -0.000000036120 -428.218399938269 -0.000000016073 -428.218399942148 -0.000000003879 -428.218399942662 -0.000000000514 -428.218399942726 -0.000000000064 -428.218399942731 -0.000000000005 -428.218399943 15 0.9901 4.227985559179e+02 -2.256117213211e+03 7.714226620349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.148814137028 -428.182203153001 -0.033389015973 -428.217498458286 -0.035295305285 -428.221363046272 -0.003864587985 -428.221641237972 -0.000278191700 -428.221697705124 -0.000056467152 -428.221702805423 -0.000005100299 -428.221646678299 0.000056127124 -428.221647034626 -0.000000356327 -428.221647060924 -0.000000026298 -428.221647069801 -0.000000008877 -428.221647072215 -0.000000002414 -428.221647072511 -0.000000000296 -428.221647072543 -0.000000000031 -428.221647072548 -0.000000000005 -428.221647073 15 0.9937 4.228469439711e+02 -2.257818982706e+03 7.722466669444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.154505408432 -428.186708547079 -0.032203138647 -428.219763117843 -0.033054570763 -428.223410364713 -0.003647246870 -428.223622298642 -0.000211933929 -428.223667825280 -0.000045526638 -428.223672122178 -0.000004296898 -428.223630563504 0.000041558674 -428.223630903602 -0.000000340098 -428.223630926302 -0.000000022700 -428.223630935802 -0.000000009501 -428.223630937803 -0.000000002000 -428.223630938148 -0.000000000345 -428.223630938200 -0.000000000052 -428.223630938208 -0.000000000008 -428.223630938 15 0.9958 4.228966929860e+02 -2.259495810274e+03 7.730601017763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.156377259517 -428.188392483549 -0.032015224032 -428.221124811540 -0.032732327991 -428.224743289684 -0.003618478144 -428.224949412949 -0.000206123265 -428.224993745520 -0.000044332571 -428.224997946712 -0.000004201192 -428.224966678233 0.000031268479 -428.224966986823 -0.000000308590 -428.224967007100 -0.000000020277 -428.224967017870 -0.000000010770 -428.224967019706 -0.000000001836 -428.224967020036 -0.000000000329 -428.224967020090 -0.000000000054 -428.224967020091 -0.000000000001 -428.224967020 15 0.9971 4.229267014906e+02 -2.260538620033e+03 7.735713378714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.157066401148 -428.189180642048 -0.032114240900 -428.222109498022 -0.032928855974 -428.225755381075 -0.003645883053 -428.225970830717 -0.000215449643 -428.226016551763 -0.000045721045 -428.226020822424 -0.000004270662 -428.225995748275 0.000025074149 -428.225996028337 -0.000000280062 -428.225996046417 -0.000000018080 -428.225996056974 -0.000000010557 -428.225996058607 -0.000000001633 -428.225996058907 -0.000000000300 -428.225996058946 -0.000000000039 -428.225996058951 -0.000000000005 -428.225996059 15 0.9981 4.229317448275e+02 -2.260856749323e+03 7.737344207035e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9981 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.157236878657 -428.189526834367 -0.032289955710 -428.222698178853 -0.033171344486 -428.226394610331 -0.003696431478 -428.226619463591 -0.000224853260 -428.226666680002 -0.000047216412 -428.226670975958 -0.000004295956 -428.226653778284 0.000017197674 -428.226654037493 -0.000000259208 -428.226654054425 -0.000000016932 -428.226654064842 -0.000000010418 -428.226654066355 -0.000000001512 -428.226654066631 -0.000000000276 -428.226654066674 -0.000000000043 -428.226654066676 -0.000000000002 -428.226654067 15 0.9991 4.229435495012e+02 -2.260964786505e+03 7.737935342864e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 0.9991 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.157034790020 -428.189410077117 -0.032375287096 -428.223104471850 -0.033694394734 -428.226762457964 -0.003657986113 -428.227012510579 -0.000250052615 -428.227062062254 -0.000049551675 -428.227066559964 -0.000004497711 -428.227057186060 0.000009373905 -428.227057431932 -0.000000245872 -428.227057447191 -0.000000015260 -428.227057456293 -0.000000009102 -428.227057457633 -0.000000001340 -428.227057457919 -0.000000000286 -428.227057457953 -0.000000000034 -428.227057457960 -0.000000000007 -428.227057458 15 0.9999 4.229361319122e+02 -2.260873737423e+03 7.737504151609e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.158002382557 -428.190403807832 -0.032401425276 -428.223531199183 -0.033127391350 -428.227347071467 -0.003815872284 -428.227574220242 -0.000227148775 -428.227622993410 -0.000048773169 -428.227627323512 -0.000004330101 -428.227625454282 0.000001869230 -428.227625684956 -0.000000230674 -428.227625698945 -0.000000013988 -428.227625708637 -0.000000009692 -428.227625709737 -0.000000001100 -428.227625709963 -0.000000000226 -428.227625710002 -0.000000000039 -428.227625710007 -0.000000000005 -428.227625710 15 1.0001 4.229338836488e+02 -2.260658560946e+03 7.736562452865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.155662484787 -428.188744974223 -0.033082489436 -428.223936661954 -0.035191687732 -428.227723054159 -0.003786392205 -428.228032125209 -0.000309071050 -428.228086527291 -0.000054402081 -428.228091277187 -0.000004749897 -428.228099035049 -0.000007757861 -428.228099273433 -0.000000238384 -428.228099287029 -0.000000013596 -428.228099295910 -0.000000008881 -428.228099296996 -0.000000001086 -428.228099297216 -0.000000000220 -428.228099297249 -0.000000000033 -428.228099297251 -0.000000000002 -428.228099297 15 1.0015 4.229434902922e+02 -2.260713462906e+03 7.736821623313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.161208211293 -428.192864490763 -0.031656279471 -428.224641593842 -0.031777103079 -428.228386993187 -0.003745399345 -428.228579894876 -0.000192901689 -428.228626333815 -0.000046438939 -428.228630397600 -0.000004063785 -428.228632043640 -0.000001646040 -428.228632282502 -0.000000238862 -428.228632294334 -0.000000011832 -428.228632303145 -0.000000008811 -428.228632303944 -0.000000000799 -428.228632304126 -0.000000000182 -428.228632304151 -0.000000000025 -428.228632304152 -0.000000000001 -428.228632304 15 1.0026 4.229266078044e+02 -2.260364386360e+03 7.735239966125e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.152711737560 -428.186929753167 -0.034218015607 -428.224433928826 -0.037504175659 -428.228451083540 -0.004017154714 -428.228855454390 -0.000404370850 -428.228917202831 -0.000061748440 -428.228922343822 -0.000005140992 -428.228926643920 -0.000004300098 -428.228926899336 -0.000000255417 -428.228926914096 -0.000000014760 -428.228926923568 -0.000000009472 -428.228926924671 -0.000000001103 -428.228926924901 -0.000000000230 -428.228926924923 -0.000000000023 -428.228926924928 -0.000000000005 -428.228926925 15 1.0026 4.229369193876e+02 -2.260063378358e+03 7.733713213593e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.161981338711 -428.193584332049 -0.031602993338 -428.225312249211 -0.031727917162 -428.229056410924 -0.003744161713 -428.229253252697 -0.000196841773 -428.229299651022 -0.000046398324 -428.229303728624 -0.000004077602 -428.229310126956 -0.000006398332 -428.229310397825 -0.000000270869 -428.229310410337 -0.000000012512 -428.229310418592 -0.000000008255 -428.229310419374 -0.000000000782 -428.229310419561 -0.000000000186 -428.229310419591 -0.000000000030 -428.229310419596 -0.000000000005 -428.229310420 15 1.0040 4.229235981900e+02 -2.260323118943e+03 7.735091282487e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0040 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.159397116866 -428.191910195751 -0.032513078885 -428.225757617074 -0.033847421323 -428.229500035295 -0.003742418221 -428.229766370506 -0.000266335212 -428.229818864890 -0.000052494383 -428.229823224831 -0.000004359941 -428.229835619177 -0.000012394346 -428.229835894360 -0.000000275183 -428.229835908171 -0.000000013811 -428.229835917002 -0.000000008831 -428.229835917935 -0.000000000933 -428.229835918149 -0.000000000214 -428.229835918176 -0.000000000028 -428.229835918169 0.000000000008 -428.229835918 15 1.0043 4.229339124399e+02 -2.259949127495e+03 7.733241803435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0043 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.155644617534 -428.189331782131 -0.033687164596 -428.225166029980 -0.035834247849 -428.229206633882 -0.004040603902 -428.229547331665 -0.000340697783 -428.229607587275 -0.000060255611 -428.229612286233 -0.000004698958 -428.229635586815 -0.000023300582 -428.229635863978 -0.000000277163 -428.229635878819 -0.000000014841 -428.229635887589 -0.000000008771 -428.229635888606 -0.000000001017 -428.229635888829 -0.000000000222 -428.229635888855 -0.000000000027 -428.229635888863 -0.000000000007 -428.229635889 15 1.0053 4.229185955807e+02 -2.260297707440e+03 7.735073601034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.164131590877 -428.195254095169 -0.031122504291 -428.226220263788 -0.030966168620 -428.229946882181 -0.003726618392 -428.230128441506 -0.000181559325 -428.230172534314 -0.000044092808 -428.230176425225 -0.000003890911 -428.230209433563 -0.000033008337 -428.230209701441 -0.000000267879 -428.230209712481 -0.000000011040 -428.230209719541 -0.000000007060 -428.230209720135 -0.000000000594 -428.230209720266 -0.000000000132 -428.230209720292 -0.000000000026 -428.230209720297 -0.000000000005 -428.230209720 15 1.0059 4.229326309398e+02 -2.259957400255e+03 7.733321702076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.159101355869 -428.191958383518 -0.032857027649 -428.226282082016 -0.034323698498 -428.230113584442 -0.003831502426 -428.230399654783 -0.000286070341 -428.230455290947 -0.000055636164 -428.230459666621 -0.000004375673 -428.230496854285 -0.000037187664 -428.230497131001 -0.000000276716 -428.230497144243 -0.000000013242 -428.230497152544 -0.000000008301 -428.230497153330 -0.000000000785 -428.230497153509 -0.000000000179 -428.230497153528 -0.000000000019 -428.230497153542 -0.000000000014 -428.230497154 15 1.0062 4.229230740400e+02 -2.260220194608e+03 7.734712634021e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.162241458856 -428.194236819819 -0.031995360963 -428.226592067556 -0.032355247737 -428.230494239648 -0.003902172092 -428.230716844926 -0.000222605277 -428.230765481781 -0.000048636855 -428.230769527510 -0.000004045729 -428.230814805965 -0.000045278455 -428.230815076568 -0.000000270603 -428.230815088504 -0.000000011936 -428.230815095601 -0.000000007097 -428.230815096261 -0.000000000660 -428.230815096402 -0.000000000141 -428.230815096430 -0.000000000028 -428.230815096426 0.000000000004 -428.230815096 15 1.0070 4.229281011981e+02 -2.260129183528e+03 7.734251794470e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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. 1.0070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -428.020144539115 -428.069781937584 -0.049637398470 -428.136859047663 -0.067077110079 -428.145860611746 -0.009001564083 -428.149099613153 -0.003239001407 -428.150928880967 -0.001829267814 -428.151901234859 -0.000972353892 -428.152608834172 -0.000707599313 -428.153480268263 -0.000871434091 -428.153838325213 -0.000358056950 -428.154059407082 -0.000221081870 -428.154195563207 -0.000136156125 -428.154280739087 -0.000085175880 -428.154307326201 -0.000026587114 -428.154313564756 -0.000006238555 -428.154313698242 -0.000000133486 -428.154243562093 0.000070136149 -428.154243870584 -0.000000308491 -428.154243882325 -0.000000011741 -428.154243888907 -0.000000006583 -428.154243890338 -0.000000001431 -428.154243891099 -0.000000000760 -428.154243891839 -0.000000000741 -428.154243892509 -0.000000000670 -428.154243893614 -0.000000001105 -428.154243898395 -0.000000004781 -428.154243902284 -0.000000003889 -428.154243903372 -0.000000001088 -428.154243903391 -0.000000000019 -428.154243903390 0.000000000000 -428.154243903 30 0.0000 4.229076828022e+02 -2.254710945500e+03 7.706257082545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.016074178295 -428.066802936279 -0.050728757984 -428.136471324502 -0.069668388223 -428.145973198893 -0.009501874391 -428.149440141729 -0.003466942836 -428.151588163588 -0.002148021859 -428.152658076031 -0.001069912443 -428.153598174967 -0.000940098936 -428.154563425066 -0.000965250099 -428.154911563399 -0.000348138332 -428.155150451890 -0.000238888492 -428.155282309723 -0.000131857833 -428.155341909802 -0.000059600079 -428.155351086359 -0.000009176557 -428.155351314659 -0.000000228300 -428.155288622928 0.000062691731 -428.155288894228 -0.000000271300 -428.155288899292 -0.000000005064 -428.155288913369 -0.000000014076 -428.155288914345 -0.000000000976 -428.155288914657 -0.000000000312 -428.155288914809 -0.000000000151 -428.155288914898 -0.000000000089 -428.155288914970 -0.000000000073 -428.155288915053 -0.000000000082 -428.155288915150 -0.000000000097 -428.155288915347 -0.000000000198 -428.155288915506 -0.000000000158 -428.155288915542 -0.000000000036 -428.155288915539 0.000000000003 -428.155288916 30 -0.0000 4.229252237289e+02 -2.253847819465e+03 7.701750944579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.014255822377 -428.065679436699 -0.051423614322 -428.137025329976 -0.071345893277 -428.146740845954 -0.009715515979 -428.150323102154 -0.003582256200 -428.152583939496 -0.002260837342 -428.153764431043 -0.001180491547 -428.154866215995 -0.001101784953 -428.155786604824 -0.000920388829 -428.156137679789 -0.000351074965 -428.156361339198 -0.000223659409 -428.156471880764 -0.000110541567 -428.156507559299 -0.000035678534 -428.156510374056 -0.000002814757 -428.156457097649 0.000053276407 -428.156457404827 -0.000000307179 -428.156457419612 -0.000000014785 -428.156457423372 -0.000000003760 -428.156457424881 -0.000000001509 -428.156457425467 -0.000000000586 -428.156457425672 -0.000000000206 -428.156457425779 -0.000000000107 -428.156457425832 -0.000000000052 -428.156457425901 -0.000000000069 -428.156457426004 -0.000000000103 -428.156457426134 -0.000000000130 -428.156457426269 -0.000000000135 -428.156457426295 -0.000000000026 -428.156457426287 0.000000000008 -428.156457426 29 -0.0000 4.229324421628e+02 -2.252373624746e+03 7.694273254422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.012488405209 -428.064695763079 -0.052207357870 -428.137710503141 -0.073014740062 -428.147553231670 -0.009842728529 -428.151258554002 -0.003705322332 -428.153570490863 -0.002311936861 -428.154898469391 -0.001327978529 -428.156138929591 -0.001240460199 -428.157013302617 -0.000874373027 -428.157357580215 -0.000344277598 -428.157573433983 -0.000215853767 -428.157652375104 -0.000078941121 -428.157669465009 -0.000017089905 -428.157670198786 -0.000000733777 -428.157619512289 0.000050686497 -428.157619764241 -0.000000251952 -428.157619774824 -0.000000010584 -428.157619777296 -0.000000002471 -428.157619778514 -0.000000001218 -428.157619779091 -0.000000000577 -428.157619779441 -0.000000000351 -428.157619779603 -0.000000000162 -428.157619779724 -0.000000000121 -428.157619779917 -0.000000000192 -428.157619780339 -0.000000000422 -428.157619780537 -0.000000000198 -428.157619780554 -0.000000000017 -428.157619780559 -0.000000000005 -428.157619781 28 -0.0000 4.229444909750e+02 -2.250751616721e+03 7.686028784015e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.012992825083 -428.065367814786 -0.052374989703 -428.138870804387 -0.073502989600 -428.148585821918 -0.009715017531 -428.152329718155 -0.003743896238 -428.154601253947 -0.002271535792 -428.156018069296 -0.001416815349 -428.157351991273 -0.001333921977 -428.158148441874 -0.000796450601 -428.158496360126 -0.000347918252 -428.158701515357 -0.000205155231 -428.158762624970 -0.000061109614 -428.158774441002 -0.000011816031 -428.158774605664 -0.000000164662 -428.158724268299 0.000050337365 -428.158724525229 -0.000000256930 -428.158724536225 -0.000000010996 -428.158724538867 -0.000000002642 -428.158724540102 -0.000000001236 -428.158724540544 -0.000000000441 -428.158724540659 -0.000000000116 -428.158724540679 -0.000000000020 -428.158724540674 0.000000000005 -428.158724541 23 0.0000 4.229345149720e+02 -2.248574594157e+03 7.675175816623e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.012247566720 -428.065106914811 -0.052859348091 -428.139654805038 -0.074547890228 -428.149315882056 -0.009661077017 -428.153192597816 -0.003876715761 -428.155480485961 -0.002287888144 -428.157080687521 -0.001600201560 -428.158520469506 -0.001439781985 -428.159249892835 -0.000729423330 -428.159580080175 -0.000330187340 -428.159750097466 -0.000170017291 -428.159792687838 -0.000042590371 -428.159798233916 -0.000005546078 -428.159757540545 0.000040693370 -428.159757844592 -0.000000304046 -428.159757851270 -0.000000006678 -428.159757873938 -0.000000022668 -428.159757876223 -0.000000002285 -428.159757877831 -0.000000001608 -428.159757879113 -0.000000001282 -428.159757880096 -0.000000000982 -428.159757881211 -0.000000001116 -428.159757883457 -0.000000002245 -428.159757884979 -0.000000001522 -428.159757885185 -0.000000000206 -428.159757885199 -0.000000000014 -428.159757885200 -0.000000000000 -428.159757885 27 -0.0000 4.229541245888e+02 -2.246755098464e+03 7.665911726054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.014474992220 -428.066985244630 -0.052510252410 -428.140903744551 -0.073918499922 -428.150374194468 -0.009470449917 -428.154192313218 -0.003818118750 -428.156410087441 -0.002217774223 -428.157994789603 -0.001584702161 -428.159392994395 -0.001398204793 -428.160077629778 -0.000684635382 -428.160413267902 -0.000335638124 -428.160589792334 -0.000176524432 -428.160635118836 -0.000045326501 -428.160641455908 -0.000006337072 -428.160606025770 0.000035430138 -428.160606285426 -0.000000259656 -428.160606286172 -0.000000000747 -428.160606315983 -0.000000029811 -428.160606317924 -0.000000001940 -428.160606319311 -0.000000001387 -428.160606320593 -0.000000001282 -428.160606321734 -0.000000001142 -428.160606322951 -0.000000001217 -428.160606325618 -0.000000002666 -428.160606327484 -0.000000001867 -428.160606327673 -0.000000000188 -428.160606327686 -0.000000000013 -428.160606327690 -0.000000000004 -428.160606328 27 -0.0000 4.229088871948e+02 -2.244070044769e+03 7.652777393188e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.013631458419 -428.066592518152 -0.052961059732 -428.141468599544 -0.074876081392 -428.150899890404 -0.009431290860 -428.154912679193 -0.004012788788 -428.157177267890 -0.002264588697 -428.158964615382 -0.001787347493 -428.160450051185 -0.001485435803 -428.161055339606 -0.000605288421 -428.161381983404 -0.000326643797 -428.161530271088 -0.000148287684 -428.161555983630 -0.000025712542 -428.161557427955 -0.000001444325 -428.161528829695 0.000028598259 -428.161529110716 -0.000000281021 -428.161529118012 -0.000000007296 -428.161529132445 -0.000000014433 -428.161529134106 -0.000000001661 -428.161529134777 -0.000000000671 -428.161529135173 -0.000000000396 -428.161529135353 -0.000000000181 -428.161529135492 -0.000000000139 -428.161529135772 -0.000000000280 -428.161529136205 -0.000000000433 -428.161529136371 -0.000000000166 -428.161529136393 -0.000000000022 -428.161529136393 0.000000000000 -428.161529136 27 -0.0000 4.229504519809e+02 -2.242587723154e+03 7.645063414576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.016216213224 -428.068692009756 -0.052475796532 -428.142715678307 -0.074023668551 -428.151953795985 -0.009238117679 -428.155899447147 -0.003945651162 -428.158086380823 -0.002186933675 -428.159835467095 -0.001749086272 -428.161269012830 -0.001433545735 -428.161858345324 -0.000589332495 -428.162179380605 -0.000321035280 -428.162332433366 -0.000153052762 -428.162365594343 -0.000033160977 -428.162369858655 -0.000004264311 -428.162348816514 0.000021042141 -428.162349071409 -0.000000254895 -428.162349074310 -0.000000002901 -428.162349089678 -0.000000015368 -428.162349090557 -0.000000000879 -428.162349090831 -0.000000000274 -428.162349090938 -0.000000000107 -428.162349090963 -0.000000000025 -428.162349090986 -0.000000000023 -428.162349090990 -0.000000000004 -428.162349091004 -0.000000000014 -428.162349091036 -0.000000000032 -428.162349091059 -0.000000000023 -428.162349091065 -0.000000000006 -428.162349091 27 -0.0000 4.229148965324e+02 -2.239845553587e+03 7.631582970466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.015794436596 -428.068554141111 -0.052759704515 -428.143150674462 -0.074596533351 -428.152390371853 -0.009239697391 -428.156493996381 -0.004103624527 -428.158735904655 -0.002241908274 -428.160656501784 -0.001920597129 -428.162138132154 -0.001481630370 -428.162680282862 -0.000542150708 -428.162986462962 -0.000306180100 -428.163116174547 -0.000129711585 -428.163139487741 -0.000023313194 -428.163142501379 -0.000003013638 -428.163117028539 0.000025472840 -428.163117257052 -0.000000228513 -428.163117261677 -0.000000004626 -428.163117266284 -0.000000004607 -428.163117266790 -0.000000000506 -428.163117266912 -0.000000000122 -428.163117266953 -0.000000000042 -428.163117266964 -0.000000000011 -428.163117266969 -0.000000000005 -428.163117267 22 0.0000 4.229298606594e+02 -2.238024443923e+03 7.622347420453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.018416462780 -428.070605964977 -0.052189502196 -428.144311167475 -0.073705202498 -428.153313777274 -0.009002609799 -428.157356622477 -0.004042845203 -428.159510532410 -0.002153909933 -428.161370584397 -0.001860051987 -428.162796480724 -0.001425896327 -428.163329771641 -0.000533290916 -428.163646717048 -0.000316945407 -428.163791660815 -0.000144943768 -428.163823168061 -0.000031507246 -428.163826107679 -0.000002939618 -428.163826198874 -0.000000091195 -428.163789295023 0.000036903851 -428.163789516818 -0.000000221796 -428.163789522995 -0.000000006176 -428.163789524410 -0.000000001416 -428.163789524764 -0.000000000354 -428.163789524891 -0.000000000127 -428.163789524968 -0.000000000077 -428.163789525050 -0.000000000082 -428.163789525116 -0.000000000066 -428.163789525220 -0.000000000104 -428.163789525407 -0.000000000187 -428.163789525529 -0.000000000123 -428.163789525537 -0.000000000008 -428.163789525540 -0.000000000003 -428.163789526 28 -0.0000 4.229092960883e+02 -2.235412164480e+03 7.609420318038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.018129775317 -428.070507157628 -0.052377382311 -428.144502398482 -0.073995240854 -428.153580151852 -0.009077753370 -428.157770434212 -0.004190282359 -428.159995369214 -0.002224935002 -428.162011950769 -0.002016581555 -428.163444283944 -0.001432333175 -428.163961277142 -0.000516993198 -428.164261229353 -0.000299952211 -428.164388309376 -0.000127080023 -428.164410102291 -0.000021792915 -428.164412184084 -0.000002081793 -428.164367715528 0.000044468556 -428.164367950795 -0.000000235267 -428.164367957207 -0.000000006412 -428.164367958857 -0.000000001651 -428.164367959300 -0.000000000443 -428.164367959447 -0.000000000146 -428.164367959505 -0.000000000058 -428.164367959538 -0.000000000033 -428.164367959551 -0.000000000013 -428.164367959568 -0.000000000017 -428.164367959599 -0.000000000031 -428.164367959647 -0.000000000048 -428.164367959663 -0.000000000016 -428.164367959664 -0.000000000001 -428.164367960 27 -0.0000 4.229223803681e+02 -2.233709167891e+03 7.600806017323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.020110681067 -428.072064703825 -0.051954022759 -428.145537175598 -0.073472471773 -428.154385770447 -0.008848594849 -428.158553639237 -0.004167868789 -428.160701621867 -0.002147982631 -428.162653512147 -0.001951890280 -428.164055094334 -0.001401582187 -428.164567522458 -0.000512428124 -428.164874693217 -0.000307170759 -428.165004545063 -0.000129851847 -428.165035656791 -0.000031111727 -428.165038922299 -0.000003265508 -428.164986015166 0.000052907133 -428.164986258318 -0.000000243151 -428.164986263756 -0.000000005439 -428.164986266532 -0.000000002776 -428.164986267051 -0.000000000518 -428.164986267204 -0.000000000153 -428.164986267297 -0.000000000093 -428.164986267358 -0.000000000060 -428.164986267395 -0.000000000037 -428.164986267451 -0.000000000057 -428.164986267573 -0.000000000121 -428.164986267681 -0.000000000108 -428.164986267692 -0.000000000012 -428.164986267692 0.000000000000 -428.164986268 27 -0.0000 4.228965788907e+02 -2.231228110272e+03 7.588555208896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.020788222079 -428.072667590386 -0.051879368307 -428.145936996822 -0.073269406436 -428.154805481081 -0.008868484259 -428.159044808060 -0.004239326978 -428.161217752659 -0.002172944599 -428.163242105257 -0.002024352598 -428.164648696079 -0.001406590822 -428.165135516179 -0.000486820100 -428.165426458827 -0.000290942648 -428.165557784759 -0.000131325932 -428.165580247887 -0.000022463129 -428.165581827358 -0.000001579471 -428.165520528406 0.000061298952 -428.165520779272 -0.000000250866 -428.165520785527 -0.000000006255 -428.165520787536 -0.000000002009 -428.165520788039 -0.000000000502 -428.165520788193 -0.000000000154 -428.165520788291 -0.000000000098 -428.165520788365 -0.000000000073 -428.165520788417 -0.000000000052 -428.165520788501 -0.000000000084 -428.165520788663 -0.000000000162 -428.165520788769 -0.000000000106 -428.165520788773 -0.000000000004 -428.165520788780 -0.000000000006 -428.165520789 27 -0.0000 4.229140771680e+02 -2.229451061502e+03 7.579536992334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.022455908421 -428.073918860532 -0.051462952112 -428.146670531466 -0.072751670934 -428.155382267377 -0.008711735911 -428.159632167019 -0.004249899642 -428.161761665657 -0.002129498638 -428.163770123175 -0.002008457518 -428.165161003210 -0.001390880035 -428.165641485306 -0.000480482096 -428.165934634751 -0.000293149445 -428.166067788083 -0.000133153332 -428.166092295967 -0.000024507884 -428.166094375775 -0.000002079807 -428.166026932110 0.000067443665 -428.166027205783 -0.000000273673 -428.166027214306 -0.000000008523 -428.166027217367 -0.000000003061 -428.166027218147 -0.000000000780 -428.166027218437 -0.000000000290 -428.166027218681 -0.000000000244 -428.166027218910 -0.000000000229 -428.166027219161 -0.000000000251 -428.166027219682 -0.000000000521 -428.166027220246 -0.000000000564 -428.166027220424 -0.000000000179 -428.166027220453 -0.000000000029 -428.166027220456 -0.000000000002 -428.166027220 27 -0.0000 4.228931963257e+02 -2.227046114744e+03 7.567657453854e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.023157769196 -428.074534595390 -0.051376826194 -428.147143674860 -0.072609079471 -428.155799473552 -0.008655798692 -428.160102987775 -0.004303514223 -428.162225033438 -0.002122045662 -428.164263084858 -0.002038051420 -428.165624719812 -0.001361634954 -428.166095497315 -0.000470777502 -428.166370494846 -0.000274997531 -428.166499401390 -0.000128906544 -428.166522817857 -0.000023416468 -428.166525845492 -0.000003027635 -428.166463496851 0.000062348641 -428.166463828117 -0.000000331266 -428.166463840684 -0.000000012567 -428.166463843716 -0.000000003032 -428.166463844365 -0.000000000648 -428.166463844446 -0.000000000081 -428.166463844476 -0.000000000030 -428.166463844485 -0.000000000009 -428.166463844490 -0.000000000005 -428.166463844498 -0.000000000008 -428.166463844512 -0.000000000014 -428.166463844528 -0.000000000015 -428.166463844534 -0.000000000006 -428.166463844539 -0.000000000005 -428.166463845 27 -0.0000 4.228960153158e+02 -2.225120974152e+03 7.557960782044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.023980924166 -428.075167340415 -0.051186416249 -428.147569538753 -0.072402198338 -428.156180102373 -0.008610563620 -428.160515317194 -0.004335214820 -428.162643115554 -0.002127798360 -428.164702258895 -0.002059143341 -428.166049128442 -0.001346869547 -428.166513903323 -0.000464774881 -428.166789317147 -0.000275413824 -428.166918948005 -0.000129630858 -428.166942761523 -0.000023813518 -428.166945394525 -0.000002633002 -428.166879878326 0.000065516198 -428.166880182768 -0.000000304442 -428.166880190180 -0.000000007411 -428.166880192467 -0.000000002287 -428.166880192811 -0.000000000345 -428.166880192910 -0.000000000098 -428.166880192914 -0.000000000004 -428.166880192923 -0.000000000009 -428.166880193 21 0.0000 4.228960379439e+02 -2.223000340047e+03 7.547377718887e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.025901313670 -428.076610419801 -0.050709106130 -428.148239173494 -0.071628753693 -428.156696129045 -0.008456955552 -428.161043334322 -0.004347205277 -428.163113413278 -0.002070078956 -428.165135704424 -0.002022291146 -428.166436120697 -0.001300416274 -428.166889249308 -0.000453128610 -428.167154731612 -0.000265482304 -428.167289007732 -0.000134276120 -428.167317666105 -0.000028658373 -428.167322364053 -0.000004697949 -428.167258858453 0.000063505601 -428.167259167901 -0.000000309449 -428.167259170916 -0.000000003015 -428.167259183014 -0.000000012098 -428.167259183455 -0.000000000441 -428.167259183547 -0.000000000092 -428.167259183565 -0.000000000018 -428.167259183565 0.000000000000 -428.167259184 21 0.0000 4.228831480062e+02 -2.220775181108e+03 7.536301820408e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.024945004158 -428.075944781222 -0.050999777064 -428.148239778381 -0.072294997159 -428.156768940886 -0.008529162506 -428.161210166647 -0.004441225760 -428.163334641837 -0.002124475190 -428.165422385539 -0.002087743703 -428.166751744782 -0.001329359242 -428.167215108328 -0.000463363546 -428.167482201675 -0.000267093347 -428.167606047306 -0.000123845630 -428.167627865790 -0.000021818484 -428.167630704589 -0.000002838799 -428.167576008847 0.000054695742 -428.167576297631 -0.000000288784 -428.167576301843 -0.000000004212 -428.167576309382 -0.000000007539 -428.167576309808 -0.000000000426 -428.167576309921 -0.000000000113 -428.167576309968 -0.000000000047 -428.167576310000 -0.000000000031 -428.167576310036 -0.000000000037 -428.167576310115 -0.000000000079 -428.167576310244 -0.000000000129 -428.167576310302 -0.000000000058 -428.167576310310 -0.000000000008 -428.167576310310 -0.000000000000 -428.167576310 27 -0.0000 4.228874161300e+02 -2.218849961803e+03 7.526647030732e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.027941466272 -428.078168062870 -0.050226596597 -428.149057603643 -0.070889540774 -428.157373784156 -0.008316180512 -428.161752142386 -0.004378358230 -428.163781169395 -0.002029027009 -428.165794331477 -0.002013162082 -428.167053545948 -0.001259214471 -428.167495474857 -0.000441928909 -428.167754239503 -0.000258764646 -428.167891267216 -0.000137027713 -428.167920639301 -0.000029372084 -428.167928288148 -0.000007648848 -428.167872742429 0.000055545719 -428.167873040827 -0.000000298397 -428.167873043877 -0.000000003050 -428.167873054234 -0.000000010357 -428.167873054612 -0.000000000378 -428.167873054701 -0.000000000089 -428.167873054722 -0.000000000021 -428.167873054724 -0.000000000002 -428.167873055 21 0.0000 4.228831596015e+02 -2.216754725471e+03 7.516171422279e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.027121185277 -428.077542378225 -0.050421192948 -428.149038607140 -0.071496228915 -428.157390226670 -0.008351619530 -428.161877313574 -0.004487086904 -428.163948622800 -0.002071309225 -428.166022457493 -0.002073834694 -428.167316653226 -0.001294195732 -428.167763738853 -0.000447085627 -428.168024970913 -0.000261232060 -428.168157532232 -0.000132561319 -428.168182696754 -0.000025164522 -428.168186776867 -0.000004080113 -428.168136174038 0.000050602828 -428.168136482009 -0.000000307971 -428.168136484997 -0.000000002988 -428.168136496347 -0.000000011350 -428.168136496818 -0.000000000471 -428.168136496977 -0.000000000159 -428.168136497078 -0.000000000100 -428.168136497179 -0.000000000102 -428.168136497292 -0.000000000112 -428.168136497532 -0.000000000240 -428.168136497837 -0.000000000305 -428.168136497939 -0.000000000102 -428.168136497939 0.000000000000 -428.168136497948 -0.000000000009 -428.168136498 27 -0.0000 4.228718489810e+02 -2.214719162002e+03 7.506075366873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.028535892469 -428.078645299466 -0.050109406996 -428.149497854461 -0.070852554995 -428.157773806015 -0.008275951554 -428.162242935263 -0.004469129248 -428.164276639198 -0.002033703935 -428.166315516983 -0.002038877785 -428.167568049431 -0.001252532447 -428.168006014771 -0.000437965340 -428.168262676239 -0.000256661468 -428.168395926040 -0.000133249801 -428.168423841394 -0.000027915353 -428.168431134341 -0.000007292948 -428.168384673239 0.000046461102 -428.168384977749 -0.000000304510 -428.168384981667 -0.000000003918 -428.168384990000 -0.000000008334 -428.168384990391 -0.000000000391 -428.168384990471 -0.000000000079 -428.168384990483 -0.000000000012 -428.168384990492 -0.000000000009 -428.168384990 21 0.0000 4.228803670215e+02 -2.212911094681e+03 7.496940833532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.029079903461 -428.079000375962 -0.049920472501 -428.149729446652 -0.070729070689 -428.157947567980 -0.008218121328 -428.162462602876 -0.004515034896 -428.164485156386 -0.002022553510 -428.166530168830 -0.002045012443 -428.167777492128 -0.001247323298 -428.168216142460 -0.000438650331 -428.168474660945 -0.000258518486 -428.168602152225 -0.000127491280 -428.168634324630 -0.000032172406 -428.168641518993 -0.000007194363 -428.168641588514 -0.000000069521 -428.168594245018 0.000047343496 -428.168594559267 -0.000000314249 -428.168594566730 -0.000000007463 -428.168594568066 -0.000000001336 -428.168594568707 -0.000000000641 -428.168594569206 -0.000000000500 -428.168594569704 -0.000000000497 -428.168594570990 -0.000000001286 -428.168594573678 -0.000000002688 -428.168594575403 -0.000000001725 -428.168594575541 -0.000000000138 -428.168594575545 -0.000000000004 -428.168594576 26 -0.0000 4.228686994681e+02 -2.210800451252e+03 7.486467006465e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.029683625085 -428.079474853364 -0.049791228279 -428.149969755674 -0.070494902310 -428.158159240793 -0.008189485119 -428.162695678879 -0.004536438086 -428.164704923925 -0.002009245047 -428.166739226863 -0.002034302938 -428.167966482935 -0.001227256071 -428.168404802528 -0.000438319593 -428.168658603683 -0.000253801155 -428.168789718861 -0.000131115178 -428.168820801296 -0.000031082435 -428.168828335985 -0.000007534689 -428.168780683294 0.000047652691 -428.168781010260 -0.000000326966 -428.168781016752 -0.000000006492 -428.168781022070 -0.000000005319 -428.168781022422 -0.000000000352 -428.168781022539 -0.000000000117 -428.168781022576 -0.000000000037 -428.168781022601 -0.000000000025 -428.168781022620 -0.000000000019 -428.168781022649 -0.000000000029 -428.168781022729 -0.000000000080 -428.168781022787 -0.000000000058 -428.168781022796 -0.000000000008 -428.168781022793 0.000000000002 -428.168781023 27 -0.0000 4.228723313188e+02 -2.208942674782e+03 7.477126435663e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 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 -428.030329711180 -428.079929289368 -0.049599578188 -428.150204144422 -0.070274855055 -428.158329863248 -0.008125718826 -428.162888795030 -0.004558931782 -428.164881327411 -0.001992532381 -428.166911889308 -0.002030561898 -428.168125251217 -0.001213361909 -428.168563303342 -0.000438052125 -428.168815189041 -0.000251885698 -428.168948022625 -0.000132833585 -428.168978435121 -0.000030412495 -428.168986455069 -0.000008019948 -428.168939420155 0.000047034913 -428.168939761616 -0.000000341461 -428.168939769206 -0.000000007589 -428.168939774006 -0.000000004801 -428.168939774408 -0.000000000402 -428.168939774571 -0.000000000163 -428.168939774650 -0.000000000079 -428.168939774707 -0.000000000057 -428.168939774781 -0.000000000074 -428.168939774935 -0.000000000155 -428.168939775197 -0.000000000261 -428.168939775276 -0.000000000079 -428.168939775279 -0.000000000003 -428.168939775270 0.000000000009 -428.168939775 27 -0.0000 4.228681349387e+02 -2.206967078086e+03 7.467265043741e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099633 LenY= 3221039167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 120.661 3.004 123.546 -2.478 -6.611 128.713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 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