Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0765,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.022;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9123;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9679801.1.houk_pod_xgold.q/Gau-425.inp" -scrdir="/work/9679801.1.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 A-TS-cyclooctyne-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 28 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. -10.29281 -10.29112 -10.29089 -10.28940 -10.27223 -0.91378 -0.87528 -0.85371 -0.79616 -0.76500 -0.75709 -0.71829 -0.67683 -0.65382 -0.57119 -0.55608 -0.54136 -0.52421 -0.51915 -0.50668 -0.50218 -0.48648 -0.47433 -0.46446 -0.46098 -0.45720 -0.45160 -0.42540 -0.40492 -0.39766 -0.39394 -0.38315 -0.31692 -0.25538 0.03458 0.12143 0.12903 0.14300 0.15615 0.15952 0.17703 0.18952 0.20221 0.20490 0.20784 0.21872 0.22364 0.22545 0.23080 0.23440 0.24223 0.24559 0.25514 0.26209 0.26772 0.28334 0.31210 0.33206 0.34113 0.37261 0.37590 0.38050 0.43071 0.47799 0.50335 0.51131 0.51998 0.53140 0.53304 0.54775 0.55595 0.56279 0.58524 0.59824 0.63094 0.65783 0.67328 0.68089 0.68766 0.70127 0.70414 0.71760 0.72129 0.72878 0.73471 0.74569 0.74886 0.75793 0.75964 0.76208 0.76733 0.77252 0.77346 0.78310 0.78682 0.79073 0.79650 0.79995 0.80470 0.80534 0.81497 0.82014 0.82439 0.82801 0.83902 0.85135 0.86986 0.89092 0.92113 0.95583 0.98159 1.03810 1.06057 1.08159 1.10570 1.13346 1.15191 1.18695 1.19581 1.27333 1.29796 1.31321 1.32176 1.32988 1.35907 1.38622 1.40369 1.40833 1.43025 1.47966 1.51433 1.56690 1.58538 1.60064 1.60419 1.61049 1.64125 1.65414 1.66428 1.70451 1.73104 1.76817 1.78691 1.78884 1.79936 1.80315 1.81847 1.82289 1.84265 1.85554 1.86748 1.88350 1.89205 1.89821 1.91000 1.91875 1.92363 1.93841 1.94661 1.96056 1.97205 1.98450 1.99845 2.00935 2.02221 2.02832 2.06166 2.07900 2.08747 2.09888 2.11003 2.11144 2.11598 2.12543 2.15770 2.18202 2.20477 2.22710 2.26137 2.27654 2.28855 2.30018 2.32589 2.34415 2.36658 2.39074 2.40407 2.42300 2.43609 2.45114 2.48033 2.51855 2.52474 2.52558 2.53133 2.54148 2.56558 2.59536 2.63042 2.65987 2.67701 2.73028 2.76922 2.79025 2.83660 2.85505 2.87682 2.92005 2.95392 2.98082 2.99438 3.00002 3.00878 3.01577 3.02526 3.03909 3.06997 3.08321 3.08513 3.10432 3.13174 3.15213 3.17167 3.21093 3.43904 -10.31244 -10.30634 -10.30302 -10.29732 -10.29279 -10.29097 -10.29089 -10.29016 -10.28103 -10.28014 -0.91701 -0.87594 -0.85859 -0.79427 -0.76535 -0.75599 -0.70773 -0.67844 -0.65451 -0.57555 -0.56053 -0.54179 -0.52464 -0.52055 -0.50678 -0.50085 -0.48687 -0.47234 -0.46787 -0.45834 -0.45307 -0.45070 -0.42581 -0.40469 -0.39607 -0.39465 -0.38238 -0.32038 -0.24237 0.03072 0.11965 0.12917 0.14185 0.15636 0.15906 0.17848 0.18938 0.20189 0.20449 0.20993 0.21796 0.22325 0.22953 0.23445 0.23689 0.24237 0.24552 0.25573 0.26202 0.26780 0.28268 0.31114 0.32607 0.34003 0.37246 0.37529 0.38000 0.42884 0.47770 0.50197 0.51198 0.51917 0.52952 0.53242 0.54619 0.55584 0.57654 0.59460 0.59894 0.62085 0.65791 0.66906 0.68114 0.68754 0.70168 0.70201 0.71703 0.72112 0.72715 0.73237 0.74336 0.74853 0.75786 0.75934 0.76631 0.76992 0.77186 0.77263 0.78619 0.79063 0.79465 0.79809 0.80095 0.80546 0.80643 0.81417 0.82122 0.82482 0.82692 0.83865 0.85088 0.86942 0.90171 0.92483 0.95416 0.97934 1.03522 1.06031 1.08152 1.10511 1.13141 1.15120 1.18463 1.19123 1.27815 1.30707 1.32193 1.32224 1.33301 1.35859 1.38620 1.40258 1.40778 1.42974 1.47708 1.50993 1.56775 1.58577 1.59985 1.60240 1.61112 1.63804 1.65345 1.66225 1.70168 1.73046 1.75313 1.78405 1.78827 1.79643 1.80316 1.81541 1.82872 1.84675 1.85288 1.87005 1.88284 1.89108 1.90023 1.90905 1.91899 1.92380 1.93760 1.94563 1.95975 1.97140 1.98260 1.99306 2.00745 2.01882 2.02697 2.05768 2.07428 2.08324 2.09779 2.11265 2.12090 2.13268 2.13384 2.15597 2.18121 2.20357 2.22367 2.26076 2.27564 2.28645 2.30744 2.32542 2.34370 2.36698 2.38994 2.40754 2.42091 2.43255 2.45090 2.47997 2.52118 2.52414 2.54075 2.54115 2.54212 2.56533 2.59507 2.63000 2.65856 2.67667 2.72887 2.76870 2.78827 2.83689 2.85352 2.89354 2.91843 2.95103 2.97999 2.99940 3.00793 3.01310 3.02246 3.02501 3.03714 3.06896 3.08230 3.08457 3.10360 3.13090 3.14848 3.17064 3.20829 3.43224 -1.1491 0.2465 0.0415 1.1760 -67.5983 -62.5233 -64.9319 1.7908 -0.0462 0.2247 -2.5804 2.4945 0.0859 1.7908 -0.0462 0.2247 -35.3793 -2.3620 0.5791 -1.5726 0.5096 -2.6213 0.5312 0.4024 -0.2175 -1.1932 -2550.4640 -677.2879 -169.8945 9.8840 -22.2828 4.2509 0.2442 3.8455 0.3982 -494.6145 -412.2687 -145.5381 2.2486 0.8206 1.9415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4334,.0514,-.2287;.4687,1.5027,-.1324;-.056,-1.0497,-.3342;-.9797,1.9425,-.411;.7863,1.826,.8732;1.167,1.9588,-.8511;-1.1574,-2.0057,-.3688;-2.0369,1.288,.5079;-1.0387,3.0381,-.3031;-1.2177,1.7214,-1.4647;-2.311,-1.3915,.4482;-1.4726,-2.168,-1.4135;-.8888,-2.9938,.0366;-2.7915,.0155,.0352;-1.5926,1.1029,1.5019;-2.8132,2.0506,.6784;-3.173,-2.0765,.3841;-2.0134,-1.3715,1.5104;-2.9083,.0508,-1.0634;-3.815,.1032,.4341;3.252,-.2793,.1063;2.8606,-1.3162,.117;2.9305,.1642,-.8432;2.7474,.2515,.926;4.7544,-.2191,.2582;5.2688,-.7556,-.5559;5.1292,.817,.248;5.0918,-.6737,1.2053; 0.000000 1.454884 0.000000 1.209560 2.613530 0.000000 2.367732 1.539142 3.132403 0.000000 2.118449 1.103050 3.230600 2.186736 0.000000 2.136298 1.100997 3.288451 2.191434 1.770835 0.000000 2.604233 3.874134 1.458867 3.952387 4.472414 4.620932 0.000000 2.859002 2.595005 3.177680 1.546065 2.897147 3.544260 3.520007 0.000000 3.330539 2.158394 4.204291 1.102479 2.486658 2.515967 5.045587 2.171826 0.000000 2.653804 2.160259 3.210356 1.102581 3.081051 2.473792 3.885374 2.179441 1.764907 0.000000 3.173677 4.054697 2.411288 3.691351 4.486281 5.000985 1.541299 2.694151 4.669523 3.813779 0.000000 3.156299 4.345520 2.102888 4.259531 5.126743 4.930942 1.103229 3.994239 5.340802 3.898086 2.184472 0.000000 3.330506 4.700021 2.147310 4.957381 5.170754 5.435382 1.101303 4.458036 6.043305 4.959405 2.181634 1.767943 0.000000 3.235899 3.587329 2.958744 2.682339 4.096481 4.498008 2.630374 1.553099 3.510382 2.763484 1.543076 2.933616 3.560381 0.000000 2.864493 2.660825 3.219640 2.177132 2.564681 3.726249 3.654071 1.104415 2.703664 3.053507 2.801509 4.383226 4.407433 2.184248 0.000000 3.919129 3.424653 4.270700 2.135416 3.611760 4.264914 4.504623 1.101473 2.255476 2.691948 3.486138 4.895871 5.437010 2.134407 1.751026 0.000000 4.232011 5.132220 3.359508 4.647030 5.580796 6.053557 2.152815 3.553305 5.584480 4.654625 1.102880 2.476146 2.485921 2.154931 3.722331 4.153193 0.000000 3.322057 4.137733 2.708823 3.967733 4.297503 5.175227 2.160168 2.842290 4.866543 4.364710 1.103323 3.078347 2.463459 2.169220 2.509934 3.611475 1.763640 0.000000 3.444387 3.791949 3.143017 2.779081 4.533448 4.504853 2.788845 2.181502 3.605150 2.410397 2.173050 2.665924 3.815558 1.105415 3.069012 2.653662 2.586694 3.073880 0.000000 4.300120 4.541996 4.006218 3.483660 4.932867 5.469512 3.486439 2.137957 4.106663 3.601386 2.120479 3.749565 4.279305 1.101974 2.660562 2.203532 2.272872 2.565012 1.751415 0.000000 2.857659 3.313502 3.424976 4.807437 3.331644 3.205181 4.759103 5.530821 5.438976 5.142890 5.683439 5.310237 4.951777 6.051136 5.227666 6.522417 6.677444 5.557770 6.279088 7.084963 0.000000 2.807352 3.705342 2.963300 5.064167 3.840271 3.812017 4.105555 5.560554 5.860070 5.325555 5.182768 4.673784 4.108402 5.807449 5.253655 6.621317 6.087189 5.069530 6.045045 6.832209 1.108387 0.000000 2.574066 2.890863 3.263689 4.317258 3.210116 2.516069 4.652362 5.269064 4.930008 4.474229 5.617981 5.015115 5.033345 5.790960 5.180646 6.234030 6.616650 5.686816 5.844065 6.865651 1.096192 1.765953 0.000000 2.593793 2.806789 3.337652 4.305598 2.515433 2.927588 4.692373 4.913041 4.858980 4.857760 5.339946 5.397665 4.954272 5.615000 4.460022 5.849559 6.384671 5.063612 5.998720 6.582445 1.099231 1.767745 1.780791 0.000000 4.356751 4.635133 4.917370 6.164457 4.506239 4.340925 6.207578 6.960968 6.669641 6.511541 7.164552 6.735541 6.292358 7.552848 6.601436 7.911765 8.143064 6.978438 7.780532 8.577272 1.511232 2.193158 2.164868 2.166945 0.000000 4.913221 5.321702 5.337531 6.807719 5.366545 4.927515 6.549341 7.660372 7.364820 7.002620 7.672477 6.940920 6.578539 8.118694 7.400545 8.643888 8.596109 7.594703 8.232466 9.177905 2.175542 2.562557 2.529113 3.093261 1.102406 0.000000 4.781652 4.726028 5.541661 6.246618 4.502157 4.267450 6.918797 7.186256 6.578734 6.635881 7.763709 7.433341 7.126300 7.964036 6.843751 8.049117 8.793083 7.576278 8.179792 8.974604 2.178509 3.116814 2.539948 2.540233 1.101934 1.771759 0.000000 4.927735 5.281950 5.386174 6.805872 4.989534 5.153936 6.580559 7.426445 7.323582 7.257754 7.475947 7.223661 6.520431 7.999382 6.922790 8.377779 8.423108 7.145827 8.347054 8.973795 2.178999 2.564225 3.093475 2.535796 1.103387 1.772029 1.772036 0.000000 1.9811333 0.6112957 0.4926536 Grimme-D2 -0.0195550986 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= 240 239 239 240 240 MxSgAt= 28 MxSgA2= 28. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0765,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.022;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9123;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0766,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.0221;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9122;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195692196 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.803,-.0096,-.1613;.5054,1.4621,-.1106;.0594,-1.031,-.306;-.9416,1.8165,-.4494;.7592,1.8385,.8981;1.1862,1.9913,-.8004;-1.1171,-1.8876,-.4018;-2.0212,1.269,.5075;-1.0137,2.9161,-.4678;-1.1571,1.4841,-1.4794;-2.2887,-1.3633,.4446;-1.4278,-1.9647,-1.4591;-.8809,-2.9196,-.0829;-2.824,.0248,.0744;-1.5781,1.0884,1.503;-2.7572,2.0739,.6605;-3.1142,-2.0891,.3561;-1.9885,-1.3652,1.5064;-3.0076,.0691,-1.0144;-3.8194,.1064,.5405;2.6124,-.2211,.0366;2.7212,-1.3023,.0955;2.9049,.2616,-.8978;2.7143,.3417,.9668;4.8147,-.2168,.2653;5.1509,-.7916,-.6023;5.0814,.8439,.2465;4.9622,-.7116,1.2295; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195789257 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8202,-.0101,-.1591;.5039,1.4617,-.1107;.0609,-1.0335,-.3063;-.9419,1.8164,-.4495;.7579,1.8391,.8978;1.1846,1.9915,-.8004;-1.1182,-1.886,-.402;-2.0213,1.269,.5075;-1.0144,2.9158,-.4682;-1.1578,1.4839,-1.4795;-2.2892,-1.3633,.4447;-1.4291,-1.9646,-1.4592;-.8802,-2.9179,-.0826;-2.8242,.0248,.0745;-1.5781,1.0883,1.503;-2.7574,2.0738,.6608;-3.1149,-2.089,.3567;-1.9885,-1.3651,1.5064;-3.0076,.069,-1.0144;-3.8196,.1066,.5405;2.5817,-.2192,.0333;2.7314,-1.2981,.0959;2.9235,.2591,-.8896;2.7336,.3386,.9626;4.8276,-.2169,.2667;5.1474,-.7932,-.6052;5.0787,.8467,.2461;4.9583,-.713,1.2317; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195853429 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8372,-.0114,-.1571;.5026,1.4612,-.1108;.0633,-1.0351,-.3064;-.9421,1.8159,-.4496;.7564,1.8399,.8974;1.1828,1.992,-.8004;-1.119,-1.8841,-.4022;-2.0215,1.269,.5076;-1.0147,2.9153,-.4685;-1.1587,1.4836,-1.4797;-2.2898,-1.3633,.4448;-1.4302,-1.9642,-1.4593;-.8797,-2.916,-.0824;-2.8244,.0249,.0745;-1.5781,1.0883,1.503;-2.7576,2.0736,.6611;-3.1155,-2.089,.3572;-1.9887,-1.365,1.5064;-3.0077,.069,-1.0144;-3.8199,.1068,.5403;2.5507,-.2172,.0299;2.7357,-1.2919,.0956;2.9359,.2556,-.8802;2.747,.3344,.9561;4.8412,-.217,.2681;5.1442,-.7948,-.608;5.0764,.8495,.2457;4.9546,-.7144,1.234; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195916599 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8538,-.0131,-.1551;.5017,1.4603,-.1108;.0668,-1.0364,-.3065;-.9424,1.8152,-.4498;.7548,1.8407,.8971;1.1808,1.9929,-.8003;-1.1197,-1.882,-.4024;-2.0217,1.2689,.5077;-1.0145,2.9145,-.4688;-1.1597,1.4833,-1.4799;-2.2904,-1.3632,.445;-1.4311,-1.9632,-1.4593;-.8793,-2.9138,-.0824;-2.8247,.0249,.0746;-1.5781,1.0882,1.503;-2.7578,2.0735,.6614;-3.1159,-2.089,.3575;-1.9889,-1.365,1.5065;-3.0077,.069,-1.0143;-3.8202,.1072,.5402;2.5196,-.2151,.0265;2.7346,-1.2852,.0948;2.9424,.252,-.8711;2.7546,.33,.9487;4.8554,-.2172,.2696;5.1413,-.7964,-.6107;5.0747,.8523,.2455;4.9512,-.7158,1.2361; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195999863 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8691,-.015,-.1533;.5011,1.4591,-.1109;.0712,-1.0373,-.3064;-.9427,1.814,-.45;.7531,1.8414,.8967;1.1788,1.994,-.8002;-1.1201,-1.8793,-.4025;-2.0219,1.2688,.5077;-1.0139,2.9134,-.4689;-1.1609,1.4827,-1.4801;-2.291,-1.3629,.4453;-1.4318,-1.9614,-1.4594;-.8789,-2.9111,-.0826;-2.8251,.025,.0748;-1.5782,1.0882,1.503;-2.758,2.0735,.6616;-3.1161,-2.0891,.3576;-1.9893,-1.3648,1.5067;-3.0078,.0689,-1.0142;-3.8208,.1076,.54;2.4885,-.213,.023;2.7278,-1.2787,.0933;2.943,.2487,-.8629;2.7565,.3258,.9411;4.8708,-.2174,.2712;5.1387,-.798,-.6133;5.0734,.8549,.2452;4.9481,-.7172,1.2383; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196125113 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8822,-.0168,-.1517;.5006,1.4575,-.1109;.0766,-1.0383,-.3062;-.943,1.8124,-.4502;.7511,1.8418,.8963;1.1767,1.9951,-.7999;-1.1201,-1.8759,-.4026;-2.0223,1.2687,.5079;-1.0129,2.9118,-.469;-1.1622,1.4818,-1.4804;-2.2915,-1.3623,.4455;-1.4321,-1.9584,-1.4595;-.8787,-2.908,-.0833;-2.8257,.0251,.075;-1.5783,1.0881,1.5031;-2.7581,2.0736,.6618;-3.116,-2.0893,.3574;-1.9899,-1.3646,1.507;-3.0079,.0689,-1.0141;-3.8215,.1081,.5399;2.4578,-.211,.0196;2.7154,-1.2728,.091;2.9382,.246,-.856;2.7528,.3219,.9336;4.8881,-.2176,.273;5.1363,-.7997,-.6159;5.0728,.8575,.2451;4.9452,-.7187,1.2405; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196312461 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8911,-.0179,-.1506;.5002,1.4556,-.1109;.0828,-1.04,-.3059;-.9433,1.8101,-.4505;.749,1.8417,.8961;1.1746,1.9959,-.7996;-1.1196,-1.8714,-.4027;-2.0227,1.2685,.508;-1.0116,2.9096,-.4693;-1.1637,1.4802,-1.4807;-2.292,-1.3614,.4459;-1.4318,-1.9536,-1.4596;-.8788,-2.9042,-.0848;-2.8267,.0254,.0754;-1.5786,1.0879,1.5032;-2.758,2.0738,.662;-3.1154,-2.0895,.3566;-1.9908,-1.3642,1.5074;-3.0083,.0689,-1.0138;-3.8227,.1087,.5397;2.4283,-.2094,.0163;2.6974,-1.2683,.088;2.9278,.244,-.8509;2.7434,.3185,.927;4.9086,-.2179,.2751;5.1345,-.8014,-.6185;5.0734,.8602,.2451;4.9428,-.7203,1.2429; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196557282 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.893,-.0175,-.1502;.4991,1.4535,-.111;.0896,-1.0432,-.3056;-.9438,1.8071,-.451;.7465,1.8407,.896;1.1726,1.9957,-.7992;-1.1188,-1.8658,-.4029;-2.0235,1.2681,.5083;-1.0108,2.9067,-.4704;-1.1652,1.4773,-1.481;-2.2924,-1.36,.4463;-1.4311,-1.9459,-1.4599;-.8797,-2.8997,-.0876;-2.8281,.0258,.0759;-1.5792,1.0875,1.5034;-2.7578,2.0743,.662;-3.114,-2.0898,.355;-1.9921,-1.3635,1.5081;-3.0091,.0691,-1.0134;-3.8244,.1095,.5397;2.4023,-.2086,.0133;2.6758,-1.2662,.0842;2.9148,.2428,-.8478;2.7303,.3152,.9219;4.9336,-.2183,.2777;5.1345,-.8032,-.6208;5.0768,.8626,.2454;4.9423,-.7219,1.2453; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196802866 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8879,-.0155,-.1506;.4964,1.452,-.1111;.0956,-1.0485,-.3052;-.945,1.804,-.4517;.7433,1.8391,.896;1.1703,1.9942,-.7987;-1.1184,-1.8598,-.4035;-2.0245,1.2677,.5086;-1.0117,2.9034,-.473;-1.1666,1.4726,-1.4812;-2.2925,-1.3578,.4467;-1.4308,-1.9356,-1.4609;-.8825,-2.8956,-.0926;-2.8303,.0265,.0768;-1.5801,1.0869,1.5036;-2.7574,2.0752,.6621;-3.112,-2.0896,.353;-1.9934,-1.3624,1.5088;-3.0108,.0695,-1.0126;-3.8266,.1104,.5403;2.3828,-.2087,.011;2.6556,-1.2667,.0801;2.9025,.2419,-.8466;2.7175,.3113,.9196;4.9629,-.2188,.2808;5.1382,-.8048,-.6223;5.0844,.8645,.2462;4.9449,-.7234,1.2477; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196972161 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8808,-.0135,-.1512;.4919,1.4514,-.1112;.1,-1.055,-.3047;-.9477,1.8014,-.453;.7387,1.838,.896;1.167,1.9924,-.7984;-1.1195,-1.8545,-.4049;-2.0263,1.2675,.5091;-1.0153,2.9007,-.4777;-1.1688,1.4667,-1.4814;-2.2928,-1.3551,.4471;-1.4324,-1.9243,-1.4626;-.888,-2.893,-.0997;-2.8331,.0276,.0779;-1.581,1.0863,1.5036;-2.7578,2.0762,.6631;-3.1105,-2.0888,.3518;-1.994,-1.3607,1.5093;-3.0139,.0705,-1.0114;-3.8292,.1111,.5419;2.3691,-.2091,.0093;2.641,-1.2681,.0761;2.8962,.241,-.8452;2.7118,.3064,.9192;4.995,-.2194,.2842;5.1448,-.8058,-.6229;5.0957,.8656,.2475;4.9513,-.7245,1.2496; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0197028079 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8747,-.0124,-.1515;.4862,1.451,-.1114;.1032,-1.0615,-.3041;-.9519,1.7994,-.4547;.7329,1.8372,.8961;1.163,1.991,-.7979;-1.122,-1.8502,-.4072;-2.0288,1.2678,.5098;-1.0206,2.8986,-.4841;-1.1722,1.4601,-1.4819;-2.2934,-1.3522,.4475;-1.4354,-1.9124,-1.4653;-.8962,-2.892,-.109;-2.8366,.0291,.0794;-1.5819,1.0858,1.5033;-2.7589,2.0775,.6652;-3.1098,-2.0872,.3521;-1.9936,-1.3585,1.5094;-3.0186,.0719,-1.0097;-3.8321,.1117,.5448;2.3611,-.2097,.0083;2.6278,-1.2706,.0719;2.8849,.2408,-.8462;2.6992,.3018,.9197;5.0282,-.2201,.2877;5.1558,-.8059,-.6218;5.1116,.8654,.2493;4.9618,-.7248,1.2508; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0197066864 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8698,-.0125,-.1517;.4803,1.4505,-.1118;.1055,-1.067,-.3035;-.9574,1.7975,-.457;.7242,1.8375,.8958;1.1565,1.9909,-.7979;-1.1258,-1.8467,-.4102;-2.0324,1.2686,.5104;-1.0274,2.8963,-.492;-1.1782,1.4529,-1.4824;-2.2947,-1.3496,.4479;-1.4412,-1.8993,-1.4685;-.9055,-2.8914,-.1197;-2.8408,.0306,.0813;-1.5832,1.0857,1.5028;-2.7613,2.0788,.6682;-3.1107,-2.0853,.3543;-1.9925,-1.3557,1.5092;-3.0252,.0736,-1.0073;-3.8355,.1122,.5488;2.354,-.2097,.0074;2.6278,-1.2694,.0681;2.902,.2412,-.8394;2.7175,.2962,.9199;5.0608,-.221,.2912;5.1656,-.8077,-.6229;5.1274,.8669,.2511;4.9715,-.7268,1.2538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196856268 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8676,-.0131,-.1515;.474,1.4497,-.1126;.1063,-1.0717,-.3027;-.9631,1.7954,-.4597;.7161,1.8366,.8956;1.1517,1.9899,-.7976;-1.1298,-1.8431,-.4139;-2.0363,1.2698,.5111;-1.0347,2.8938,-.5021;-1.1842,1.4437,-1.4827;-2.2959,-1.3469,.4485;-1.4465,-1.8826,-1.4727;-.9175,-2.893,-.1353;-2.8454,.0322,.0838;-1.585,1.0863,1.5023;-2.7641,2.0808,.6708;-3.1113,-2.0834,.3573;-1.9903,-1.3525,1.5087;-3.0348,.0759,-1.004;-3.8385,.1122,.5554;2.3552,-.2103,.0078;2.6194,-1.2734,.0632;2.8773,.2439,-.8432;2.6942,.2912,.9233;5.0907,-.2216,.2944;5.186,-.8056,-.6177;5.1544,.8632,.2544;4.9929,-.7254,1.2526; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196813376 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8646,-.0147,-.1512;.4685,1.4477,-.1134;.1072,-1.0759,-.302;-.969,1.7926,-.4624;.71,1.8359,.8945;1.1467,1.9884,-.7977;-1.1343,-1.8392,-.4183;-2.0409,1.2712,.5117;-1.0387,2.891,-.5079;-1.1894,1.4381,-1.4842;-2.2976,-1.3444,.4488;-1.451,-1.8722,-1.4769;-.925,-2.8909,-.1455;-2.8508,.0339,.0871;-1.5871,1.0883,1.502;-2.7671,2.0834,.6718;-3.1123,-2.0821,.36;-1.9881,-1.351,1.5079;-3.0428,.0775,-1.0002;-3.8423,.1124,.5619;2.3509,-.2097,.0073;2.6202,-1.2717,.0601;2.8883,.247,-.8396;2.7016,.2888,.924;5.1232,-.2223,.2979;5.1995,-.8073,-.619;5.1741,.8659,.2569;5.0057,-.7275,1.2572; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196546147 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8629,-.0164,-.1511;.4624,1.4455,-.1146;.1075,-1.0796,-.3018;-.9751,1.7894,-.465;.7025,1.8348,.8931;1.1404,1.9867,-.7987;-1.1391,-1.835,-.4228;-2.0463,1.2729,.5122;-1.0438,2.8877,-.5147;-1.1962,1.4311,-1.4854;-2.2998,-1.3418,.4489;-1.4566,-1.8591,-1.4815;-.9348,-2.8895,-.1574;-2.8572,.0357,.0908;-1.5911,1.0912,1.502;-2.7712,2.0863,.6718;-3.1138,-2.0805,.3621;-1.9866,-1.3494,1.5069;-3.0536,.0796,-.9957;-3.8467,.1125,.5698;2.3508,-.2095,.0081;2.6229,-1.2711,.0585;2.8849,.2497,-.8376;2.7056,.2875,.9262;5.1545,-.2233,.3011;5.2224,-.8057,-.6153;5.2008,.864,.2597;5.0309,-.7264,1.2573; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0196398576 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8621,-.0185,-.1506;.457,1.4427,-.116;.1076,-1.0828,-.3017;-.9809,1.7857,-.4674;.6955,1.8341,.8914;1.1342,1.9848,-.8002;-1.1439,-1.8303,-.4274;-2.052,1.2746,.5127;-1.0485,2.8838,-.5219;-1.2031,1.4233,-1.4862;-2.3022,-1.3394,.449;-1.4624,-1.8454,-1.4861;-.9442,-2.8878,-.17;-2.8638,.0373,.0951;-1.5959,1.0947,1.5024;-2.7757,2.0893,.6708;-3.1154,-2.0792,.3642;-1.9853,-1.3481,1.5059;-3.0662,.0818,-.9904;-3.8509,.1125,.5795;2.3516,-.2082,.0081;2.6249,-1.2691,.0562;2.8904,.2533,-.8361;2.6978,.2877,.9252;5.1861,-.2238,.3046;5.2374,-.8088,-.6153;5.2284,.8637,.2635;5.0445,-.7301,1.2618; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195989141 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8617,-.0205,-.1508;.4524,1.44,-.1173;.1079,-1.0859,-.3017;-.9862,1.7814,-.4701;.6897,1.8323,.8898;1.129,1.9822,-.8018;-1.1485,-1.8255,-.4324;-2.0576,1.2765,.5127;-1.0537,2.8792,-.5316;-1.209,1.4129,-1.4867;-2.3044,-1.3371,.449;-1.468,-1.8281,-1.4911;-.9554,-2.887,-.1864;-2.8707,.0389,.0998;-1.6018,1.0997,1.5031;-2.7802,2.0929,.6678;-3.1167,-2.078,.3661;-1.9834,-1.3467,1.5046;-3.0821,.0844,-.9839;-3.8541,.112,.5925;2.3505,-.2074,.0098;2.6296,-1.2681,.0555;2.8823,.2589,-.8334;2.7081,.286,.9331;5.2137,-.2256,.3075;5.2709,-.8027,-.6091;5.2521,.8641,.2658;5.0815,-.7246,1.2606; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195806076 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8606,-.0227,-.15;.4475,1.437,-.1188;.1079,-1.0887,-.3017;-.9914,1.7765,-.4728;.6833,1.832,.8878;1.1228,1.9804,-.8037;-1.1534,-1.8203,-.4377;-2.0633,1.2782,.5127;-1.0576,2.874,-.5401;-1.2147,1.403,-1.4874;-2.307,-1.3351,.449;-1.474,-1.8127,-1.496;-.9643,-2.884,-.2005;-2.8778,.0403,.1051;-1.6077,1.1051,1.5039;-2.7849,2.0963,.6641;-3.1185,-2.0772,.3676;-1.9823,-1.3466,1.5035;-3.0972,.0863,-.9769;-3.8576,.1118,.6053;2.3543,-.2058,.0108;2.6337,-1.2651,.0538;2.8908,.2636,-.8306;2.6983,.2877,.9306;5.2418,-.2249,.3105;5.2812,-.8109,-.6121;5.2908,.8595,.2703;5.093,-.7335,1.2665; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195386199 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8629,-.0249,-.15;.443,1.434,-.1203;.1088,-1.0911,-.3017;-.9966,1.7708,-.476;.6771,1.8312,.8858;1.1173,1.9779,-.8057;-1.1578,-1.814,-.4434;-2.0692,1.2802,.5127;-1.0629,2.8678,-.5513;-1.2203,1.3903,-1.488;-2.3089,-1.3329,.4491;-1.4795,-1.7933,-1.5014;-.9748,-2.8816,-.2184;-2.8852,.0417,.1115;-1.614,1.1114,1.5048;-2.7896,2.1002,.6597;-3.1192,-2.0764,.3688;-1.9801,-1.3467,1.5023;-3.1148,.0885,-.9684;-3.8606,.1111,.6209;2.3525,-.2043,.0115;2.6379,-1.2632,.0533;2.8922,.2676,-.8275;2.6998,.288,.9347;5.2668,-.2277,.3133;5.3205,-.8046,-.6031;5.3122,.8637,.2747;5.1262,-.7283,1.2682; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195129207 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8606,-.0265,-.1499;.4388,1.4309,-.1218;.1092,-1.094,-.3024;-1.0014,1.7649,-.4794;.6716,1.8298,.8838;1.1122,1.976,-.8072;-1.1624,-1.8078,-.4494;-2.0748,1.2819,.5124;-1.0667,2.8614,-.5614;-1.2249,1.3785,-1.4892;-2.3112,-1.3309,.4489;-1.4843,-1.7767,-1.5068;-.9837,-2.8777,-.2338;-2.8928,.043,.1178;-1.6193,1.1172,1.505;-2.7936,2.104,.6555;-3.1201,-2.0759,.3693;-1.9784,-1.3473,1.5008;-3.1303,.0903,-.9604;-3.864,.1108,.6348;2.3559,-.2027,.0154;2.6406,-1.2607,.0559;2.885,.2714,-.8227;2.7085,.2879,.9404;5.2931,-.227,.3162;5.3277,-.8113,-.6106;5.3522,.8581,.2754;5.1529,-.7348,1.2693; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194690975 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.863,-.0285,-.1481;.4345,1.4283,-.1233;.1098,-1.0957,-.3021;-1.0063,1.7588,-.4829;.6653,1.8299,.8818;1.107,1.9732,-.8095;-1.1665,-1.8012,-.4554;-2.0802,1.2837,.5123;-1.0725,2.8545,-.5748;-1.2299,1.3636,-1.4895;-2.3128,-1.329,.449;-1.4898,-1.7555,-1.5124;-.994,-2.8751,-.2534;-2.8998,.0442,.1247;-1.6251,1.124,1.5059;-2.7979,2.1078,.6505;-3.1205,-2.0753,.3703;-1.9757,-1.3479,1.4995;-3.1497,.0923,-.9507;-3.8658,.1098,.6527;2.355,-.2016,.0152;2.6464,-1.2597,.0533;2.9007,.2762,-.8214;2.6948,.2884,.9386;5.315,-.229,.3176;5.3741,-.8067,-.5944;5.3851,.858,.285;5.171,-.7337,1.2758; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194482456 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8626,-.0302,-.1488;.4307,1.4252,-.1249;.1103,-1.0979,-.303;-1.0109,1.7521,-.4868;.6594,1.8298,.8795;1.1017,1.9717,-.8115;-1.1711,-1.7941,-.462;-2.0852,1.2855,.5121;-1.0768,2.8471,-.587;-1.2344,1.3496,-1.4904;-2.3147,-1.327,.4489;-1.4953,-1.7364,-1.518;-1.0028,-2.8705,-.271;-2.9071,.0455,.1321;-1.6297,1.1302,1.5063;-2.8013,2.1115,.6463;-3.1211,-2.0749,.3713;-1.9731,-1.349,1.498;-3.1669,.0942,-.941;-3.8679,.1094,.6694;2.3576,-.2009,.0187;2.6444,-1.2579,.0556;2.8925,.277,-.816;2.7027,.2882,.9447;5.3393,-.2293,.3223;5.3811,-.8095,-.6061;5.4055,.8611,.283;5.2088,-.7333,1.2753; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194160362 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8632,-.0316,-.1471;.4268,1.4225,-.1267;.1111,-1.0998,-.3035;-1.0155,1.7448,-.4912;.6538,1.8293,.8771;1.0974,1.969,-.8137;-1.175,-1.7866,-.469;-2.0901,1.2871,.5118;-1.0821,2.8387,-.6013;-1.2383,1.3334,-1.4913;-2.3159,-1.3251,.4488;-1.4997,-1.7154,-1.5239;-1.0124,-2.866,-.2909;-2.9143,.0466,.14;-1.6337,1.1367,1.5063;-2.8044,2.1154,.6418;-3.1209,-2.0746,.3718;-1.9695,-1.3503,1.4961;-3.1852,.096,-.9302;-3.8694,.1086,.6875;2.3563,-.1995,.0216;2.6517,-1.2572,.0585;2.8898,.2801,-.813;2.7075,.2872,.9498;5.3617,-.2292,.3224;5.4178,-.8114,-.5922;5.447,.8537,.2921;5.2152,-.739,1.2817; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0193859826 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8629,-.0331,-.1465;.4227,1.4201,-.1288;.111,-1.1012,-.3039;-1.0203,1.7379,-.4955;.6476,1.8303,.8741;1.0923,1.9668,-.8167;-1.1792,-1.7793,-.476;-2.0945,1.2885,.5118;-1.0879,2.8306,-.6161;-1.2431,1.317,-1.4919;-2.3171,-1.3234,.4489;-1.5051,-1.6933,-1.5299;-1.0218,-2.8616,-.3115;-2.921,.0477,.1481;-1.6369,1.1426,1.5064;-2.8072,2.1188,.6381;-3.1208,-2.0744,.3728;-1.9657,-1.3518,1.4944;-3.2036,.0976,-.9192;-3.8702,.1077,.7063;2.3591,-.199,.0241;2.6489,-1.2555,.0583;2.9088,.2843,-.8076;2.6918,.2889,.9495;5.3824,-.2312,.3275;5.4323,-.81,-.5979;5.469,.8565,.2894;5.263,-.7345,1.2782; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0193745277 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8647,-.0349,-.1461;.4193,1.4173,-.1309;.1116,-1.1027,-.305;-1.0245,1.7304,-.5001;.6418,1.8309,.8712;1.0873,1.965,-.8196;-1.1838,-1.7714,-.4833;-2.0985,1.2899,.5116;-1.0931,2.822,-.6309;-1.2472,1.3004,-1.4926;-2.3187,-1.3217,.4486;-1.5108,-1.6714,-1.5358;-1.0311,-2.8565,-.3324;-2.9277,.0489,.1562;-1.6398,1.1485,1.5064;-2.8094,2.1223,.6343;-3.1212,-2.074,.3736;-1.9624,-1.3535,1.4925;-3.2223,.0996,-.908;-3.8708,.1073,.7253;2.3587,-.1985,.0291;2.6528,-1.2553,.0647;2.8922,.283,-.8014;2.7031,.2874,.9593;5.4056,-.2307,.3278;5.457,-.8107,-.593;5.4884,.8576,.2952;5.268,-.7385,1.2887; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195385803 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7691,-.0099,-.1655;.5088,1.4624,-.1103;.0579,-1.025,-.3053;-.9413,1.8166,-.4492;.7617,1.8374,.8986;1.1891,1.9915,-.8001;-1.115,-1.8907,-.4015;-2.021,1.269,.5074;-1.0118,2.9166,-.4668;-1.1558,1.4844,-1.4792;-2.2877,-1.3631,.4444;-1.4251,-1.9643,-1.4589;-.8826,-2.9228,-.0837;-2.8238,.0248,.0743;-1.5781,1.0885,1.503;-2.7568,2.0743,.6599;-3.1127,-2.0894,.3548;-1.9885,-1.3653,1.5064;-3.0076,.0691,-1.0145;-3.819,.106,.5407;2.6732,-.2245,.0432;2.6933,-1.307,.0936;2.8595,.2649,-.9115;2.6678,.3456,.9712;4.7894,-.2167,.2627;5.158,-.7883,-.5965;5.0872,.838,.2473;4.9704,-.7089,1.2249; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0195174967 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7521,-.0108,-.1677;.5107,1.4625,-.1102;.0578,-1.0213,-.3049;-.9411,1.8165,-.4492;.7628,1.837,.8989;1.1905,1.9918,-.7999;-1.1139,-1.8921,-.4013;-2.0209,1.269,.5074;-1.0105,2.9168,-.4662;-1.1552,1.4846,-1.479;-2.2872,-1.363,.4443;-1.4237,-1.964,-1.4588;-.8836,-2.9243,-.0842;-2.8236,.0248,.0743;-1.5781,1.0886,1.5029;-2.7566,2.0745,.6596;-3.1119,-2.0896,.3541;-1.9885,-1.3653,1.5064;-3.0077,.0691,-1.0145;-3.8189,.1058,.5408;2.7032,-.226,.0465;2.6771,-1.3073,.0923;2.8345,.2654,-.9164;2.6427,.3462,.9712;4.7768,-.2167,.2614;5.1615,-.7867,-.5935;5.0902,.8351,.2478;4.9744,-.7075,1.2226; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194909095 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7357,-.0111,-.1697;.5127,1.4626,-.1101;.0574,-1.0182,-.3045;-.941,1.8164,-.4491;.7639,1.8366,.8991;1.1918,1.9922,-.7997;-1.1128,-1.8936,-.4011;-2.0208,1.269,.5074;-1.0093,2.9169,-.4656;-1.1546,1.4847,-1.4789;-2.2867,-1.3629,.4442;-1.4223,-1.9636,-1.4587;-.8845,-2.9257,-.0847;-2.8235,.0248,.0742;-1.5781,1.0887,1.5029;-2.7563,2.0747,.6593;-3.1112,-2.0898,.3535;-1.9885,-1.3654,1.5064;-3.0077,.0691,-1.0145;-3.8188,.1056,.5408;2.7334,-.2273,.0497;2.6603,-1.3059,.0909;2.8087,.2644,-.9189;2.6173,.3451,.9688;4.764,-.2166,.26;5.1641,-.7849,-.5905;5.0921,.8318,.2481;4.9775,-.706,1.2199; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194583079 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7217,-.0073,-.1713;.5141,1.4626,-.1099;.0546,-1.0192,-.3045;-.9407,1.8166,-.449;.7651,1.8362,.8994;1.1934,1.9917,-.7997;-1.112,-1.895,-.4009;-2.0207,1.269,.5073;-1.0088,2.9171,-.4652;-1.1539,1.4849,-1.4789;-2.2862,-1.363,.4441;-1.4213,-1.9638,-1.4586;-.8844,-2.9272,-.0849;-2.8234,.0248,.0742;-1.5781,1.0887,1.5029;-2.7561,2.0748,.659;-3.1106,-2.0897,.353;-1.9884,-1.3654,1.5064;-3.0076,.0692,-1.0145;-3.8185,.1055,.5409;2.7649,-.2285,.0531;2.6455,-1.3049,.0896;2.7855,.2625,-.9193;2.5946,.3432,.965;4.7505,-.2167,.2586;5.1638,-.7829,-.5875;5.0906,.8285,.2481;4.9777,-.7043,1.2168; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0194260681 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7076,-.0042,-.173;.5154,1.463,-.1098;.0523,-1.0197,-.3045;-.9404,1.817,-.4489;.7662,1.836,.8996;1.1948,1.9912,-.7998;-1.1116,-1.8966,-.4008;-2.0206,1.2691,.5073;-1.0087,2.9175,-.465;-1.1532,1.485,-1.4788;-2.2857,-1.3631,.4439;-1.4207,-1.9642,-1.4585;-.8844,-2.9286,-.0851;-2.8232,.0248,.0741;-1.5781,1.0888,1.503;-2.7559,2.075,.6587;-3.1103,-2.0896,.3528;-1.9883,-1.3654,1.5063;-3.0076,.0692,-1.0145;-3.8183,.1053,.541;2.7967,-.2296,.0565;2.6346,-1.3016,.0885;2.7668,.2594,-.9174;2.5767,.3399,.9598;4.7365,-.2168,.2572;5.1619,-.7811,-.5851;5.0873,.8255,.2479;4.9762,-.7027,1.2139; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0193930896 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6941,-.0008,-.1746;.5164,1.4636,-.1097;.0499,-1.0207,-.3045;-.9401,1.8175,-.4488;.7674,1.8359,.8998;1.1962,1.9906,-.7999;-1.1114,-1.8983,-.4006;-2.0204,1.2691,.5072;-1.0088,2.918,-.4648;-1.1523,1.4853,-1.4786;-2.2852,-1.3632,.4437;-1.4203,-1.9651,-1.4584;-.8845,-2.9303,-.0851;-2.8229,.0247,.074;-1.5781,1.0889,1.503;-2.7556,2.0751,.6584;-3.1101,-2.0895,.3526;-1.9881,-1.3655,1.5062;-3.0076,.0693,-1.0146;-3.818,.1051,.5412;2.8287,-.2307,.0599;2.6259,-1.2973,.0875;2.7509,.2554,-.9138;2.5618,.3357,.9537;4.7219,-.2169,.2557;5.1585,-.7793,-.5829;5.0825,.8226,.2475;4.9733,-.7012,1.2109; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0193619378 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6808,.0026,-.1761;.5173,1.4645,-.1095;.0475,-1.0218,-.3046;-.9398,1.8183,-.4486;.7685,1.8359,.9001;1.1976,1.9899,-.8001;-1.1114,-1.9002,-.4005;-2.0202,1.2691,.5072;-1.0092,2.9186,-.4647;-1.1515,1.4856,-1.4784;-2.2848,-1.3634,.4435;-1.4202,-1.9662,-1.4584;-.8846,-2.932,-.0851;-2.8227,.0247,.0739;-1.5782,1.089,1.503;-2.7554,2.0752,.6581;-3.11,-2.0893,.3525;-1.9878,-1.3656,1.5061;-3.0076,.0693,-1.0147;-3.8176,.1048,.5413;2.8608,-.2317,.0634;2.6208,-1.2922,.0868;2.7396,.2508,-.9088;2.5518,.3308,.9471;4.7067,-.2171,.2541;5.1538,-.7776,-.5809;5.0762,.8199,.247;4.9691,-.6997,1.2079; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0193332429 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6678,.0061,-.1777;.518,1.4656,-.1093;.0451,-1.0232,-.3046;-.9395,1.8192,-.4485;.7697,1.836,.9003;1.1991,1.989,-.8005;-1.1117,-1.9024,-.4004;-2.02,1.2692,.5071;-1.0098,2.9195,-.4646;-1.1506,1.486,-1.4782;-2.2844,-1.3637,.4433;-1.4202,-1.9677,-1.4584;-.885,-2.934,-.085;-2.8224,.0246,.0738;-1.5782,1.0891,1.5031;-2.7553,2.0753,.6578;-3.1101,-2.0891,.3526;-1.9875,-1.3657,1.5059;-3.0075,.0694,-1.0147;-3.8172,.1046,.5414;2.8929,-.2327,.0668;2.6193,-1.2867,.0865;2.7325,.2458,-.9029;2.5462,.3255,.9405;4.691,-.2173,.2524;5.1478,-.7758,-.5791;5.0687,.8172,.2463;4.9635,-.6981,1.2047; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0193083645 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6549,.0096,-.1792;.5186,1.467,-.1091;.0426,-1.0246,-.3047;-.9393,1.8204,-.4483;.7709,1.8361,.9006;1.2005,1.988,-.8009;-1.1121,-1.9047,-.4003;-2.0198,1.2693,.507;-1.0107,2.9206,-.4646;-1.1496,1.4866,-1.478;-2.284,-1.3641,.443;-1.4205,-1.9696,-1.4583;-.8854,-2.9361,-.0847;-2.822,.0245,.0737;-1.5782,1.0893,1.5031;-2.7552,2.0753,.6576;-3.1103,-2.0888,.3528;-1.9871,-1.3658,1.5057;-3.0074,.0695,-1.0148;-3.8167,.1043,.5416;2.9248,-.2337,.0702;2.6217,-1.2811,.0865;2.7301,.2406,-.8962;2.5452,.32,.9342;4.6748,-.2175,.2508;5.1408,-.7741,-.5776;5.0599,.8147,.2455;4.9569,-.6967,1.2016; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0192877067 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,.0131,-.1807;.519,1.4687,-.1089;.0401,-1.0263,-.3048;-.9392,1.8218,-.4482;.7722,1.8364,.9009;1.202,1.9868,-.8015;-1.1127,-1.9074,-.4002;-2.0196,1.2694,.507;-1.0118,2.9219,-.4646;-1.1486,1.4874,-1.4777;-2.2837,-1.3645,.4428;-1.4209,-1.972,-1.4583;-.886,-2.9385,-.0843;-2.8215,.0244,.0735;-1.5781,1.0895,1.5031;-2.7551,2.0753,.6574;-3.1107,-2.0886,.3532;-1.9867,-1.366,1.5054;-3.0073,.0695,-1.0149;-3.8161,.104,.5417;2.9564,-.2348,.0736;2.6279,-1.2757,.0869;2.732,.2355,-.8893;2.5484,.3146,.9285;4.6585,-.2178,.2491;5.1328,-.7725,-.5762;5.05,.8123,.2446;4.9493,-.6952,1.1984; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0192718187 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6292,.0166,-.1822;.5192,1.4707,-.1087;.0374,-1.028,-.3049;-.9392,1.8237,-.448;.7736,1.8367,.9013;1.2035,1.9855,-.8023;-1.1136,-1.9105,-.4002;-2.0193,1.2696,.5069;-1.0132,2.9236,-.4647;-1.1476,1.4886,-1.4775;-2.2835,-1.3651,.4426;-1.4217,-1.9749,-1.4583;-.8869,-2.9412,-.0837;-2.821,.0243,.0733;-1.578,1.0897,1.5031;-2.7551,2.0752,.6572;-3.1113,-2.0882,.3538;-1.9861,-1.3663,1.5051;-3.0072,.0695,-1.0151;-3.8154,.1037,.5419;2.9878,-.2359,.077;2.638,-1.2711,.0877;2.7384,.2306,-.8824;2.5559,.3095,.9235;4.6425,-.218,.2474;5.1241,-.7709,-.575;5.0392,.8102,.2436;4.9411,-.6938,1.1953; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0192600845 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6157,.0203,-.1838;.5193,1.4731,-.1085;.0345,-1.03,-.305;-.9392,1.8261,-.4478;.7752,1.8372,.9016;1.205,1.9841,-.8032;-1.1148,-1.9141,-.4001;-2.0189,1.2699,.5067;-1.0151,2.9259,-.4647;-1.1466,1.4902,-1.4772;-2.2833,-1.3658,.4423;-1.4227,-1.9787,-1.4582;-.888,-2.9445,-.0828;-2.8202,.0241,.073;-1.5778,1.09,1.5031;-2.7553,2.075,.6571;-3.1122,-2.0879,.3546;-1.9854,-1.3666,1.5047;-3.0069,.0696,-1.0153;-3.8145,.1034,.542;3.0188,-.2371,.0804;2.6517,-1.2673,.0889;2.7485,.2261,-.8757;2.5672,.3047,.9195;4.6272,-.2183,.2458;5.115,-.7694,-.5742;5.0277,.8084,.2425;4.9324,-.6924,1.1925; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0192518224 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6007,.0242,-.1856;.5191,1.4761,-.1083;.031,-1.0322,-.3052;-.9395,1.8295,-.4475;.7769,1.8379,.902;1.2066,1.9824,-.8044;-1.1163,-1.9187,-.4001;-2.0185,1.2703,.5066;-1.0176,2.9291,-.4645;-1.1456,1.4928,-1.4769;-2.2833,-1.3668,.4421;-1.4242,-1.9839,-1.4582;-.8895,-2.9485,-.0814;-2.8192,.0239,.0726;-1.5774,1.0905,1.5029;-2.7556,2.0746,.6572;-3.1136,-2.0874,.3559;-1.9845,-1.367,1.5042;-3.0064,.0695,-1.0155;-3.8134,.1031,.542;3.0492,-.2386,.0837;2.6695,-1.2648,.0906;2.7633,.2219,-.8692;2.5828,.3004,.9168;4.6142,-.2187,.2445;5.1064,-.768,-.5738;5.0163,.8072,.2413;4.9242,-.6912,1.1902; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0192426892 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5828,.0288,-.1877;.5183,1.48,-.1081;.0264,-1.035,-.3056;-.9401,1.8345,-.4471;.7789,1.8389,.9023;1.2081,1.9802,-.806;-1.1187,-1.9249,-.4;-2.0179,1.271,.5063;-1.0209,2.9339,-.4638;-1.1448,1.4973,-1.4766;-2.2834,-1.3683,.4418;-1.4265,-1.9916,-1.458;-.8915,-2.9537,-.0791;-2.8178,.0235,.072;-1.5767,1.0912,1.5026;-2.7564,2.0739,.6576;-3.1159,-2.0867,.3579;-1.9834,-1.3678,1.5035;-3.0055,.0694,-1.016;-3.8117,.1027,.5418;3.0783,-.2407,.0869;2.6907,-1.2642,.0928;2.781,.2181,-.8639;2.6015,.2967,.9155;4.6064,-.219,.2437;5.1007,-.7669,-.5738;5.0069,.807,.2403;4.9188,-.6902,1.1888; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0192290680 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5614,.0335,-.1901;.5163,1.4848,-.1081;.0201,-1.0379,-.3064;-.9416,1.8421,-.4466;.7805,1.8405,.9023;1.2088,1.9778,-.8083;-1.1221,-1.9332,-.3998;-2.0174,1.2721,.506;-1.0255,2.9412,-.4617;-1.1452,1.5053,-1.4764;-2.2842,-1.3706,.4414;-1.4302,-2.003,-1.4575;-.894,-2.9604,-.075;-2.8156,.0229,.0711;-1.5755,1.0923,1.5019;-2.7582,2.0727,.6588;-3.1199,-2.0858,.361;-1.9823,-1.3689,1.5027;-3.0038,.069,-1.0169;-3.8095,.1025,.5409;3.1017,-.2436,.0895;2.7153,-1.2673,.0956;2.807,.2149,-.8596;2.6267,.2939,.9171;4.6096,-.2193,.2439;5.104,-.7664,-.5741;5.006,.8084,.24;4.9223,-.6896,1.1895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0191872151 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.541,.0387,-.1924;.5134,1.4897,-.1086;.0125,-1.0419,-.3078;-.9435,1.8523,-.4457;.7832,1.8424,.9016;1.2101,1.9743,-.8111;-1.126,-1.943,-.3992;-2.0167,1.2738,.5055;-1.0299,2.9517,-.4557;-1.1462,1.5198,-1.4768;-2.2851,-1.3735,.4412;-1.4341,-2.0202,-1.4563;-.8971,-2.969,-.0687;-2.8123,.0222,.0696;-1.5732,1.0941,1.5008;-2.7606,2.0709,.6606;-3.1248,-2.0846,.3648;-1.9807,-1.3708,1.5017;-2.9999,.0683,-1.0185;-3.8063,.1021,.5389;3.123,-.247,.0921;2.7261,-1.2681,.0972;2.8019,.2103,-.8585;2.6212,.29,.9148;4.6203,-.2197,.2451;5.1153,-.7643,-.5724;5.0091,.8088,.2403;4.9342,-.6876,1.19; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0191614993 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5234,.04,-.1946;.5097,1.4925,-.1096;.0059,-1.0414,-.3094;-.9464,1.8615,-.4446;.7828,1.8434,.8998;1.2075,1.9699,-.8148;-1.1294,-1.9509,-.3984;-2.017,1.2753,.5051;-1.034,2.9619,-.4444;-1.1517,1.5408,-1.4787;-2.287,-1.3761,.441;-1.4396,-2.0406,-1.4542;-.8984,-2.9736,-.0585;-2.81,.0215,.068;-1.5707,1.096,1.4992;-2.7649,2.0682,.6637;-3.1312,-2.083,.3693;-1.9803,-1.3728,1.5008;-2.9943,.067,-1.0207;-3.8047,.1023,.5346;3.1285,-.2506,.0928;2.7541,-1.2789,.1007;2.8448,.2045,-.8556;2.6622,.2853,.9192;4.6346,-.2191,.2467;5.1414,-.7628,-.5707;5.0321,.8117,.2425;4.9608,-.686,1.1934; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0191309393 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5081,.0441,-.1967;.5047,1.4951,-.1114;-.0024,-1.0449,-.3119;-.95,1.8723,-.4428;.7815,1.8428,.8984;1.2052,1.9682,-.8172;-1.1335,-1.9592,-.3965;-2.0175,1.2772,.5048;-1.0346,2.9714,-.4346;-1.1569,1.5554,-1.4783;-2.2891,-1.3789,.4413;-1.4423,-2.0509,-1.4521;-.8974,-2.978,-.0511;-2.8073,.0208,.0659;-1.5706,1.0969,1.4984;-2.7681,2.067,.6655;-3.1351,-2.083,.3706;-1.9822,-1.3737,1.501;-2.99,.0661,-1.0231;-3.8038,.1024,.5295;3.1492,-.2545,.0951;2.7611,-1.2819,.1016;2.8393,.2014,-.8569;2.6586,.2828,.919;4.6509,-.2191,.2484;5.1437,-.7619,-.57;5.0356,.8119,.2427;4.9629,-.685,1.1932; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0190797355 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.492,.0452,-.1999;.4996,1.4976,-.1137;-.0114,-1.0454,-.3146;-.9535,1.8843,-.4403;.7811,1.8416,.8959;1.2024,1.965,-.8209;-1.1368,-1.968,-.3939;-2.0182,1.2794,.5046;-1.0356,2.9841,-.4184;-1.1644,1.58,-1.4787;-2.2911,-1.382,.4418;-1.4463,-2.0691,-1.4484;-.896,-2.9835,-.0405;-2.8035,.0198,.063;-1.5699,1.0989,1.4975;-2.7731,2.0646,.6681;-3.1406,-2.0822,.3726;-1.9847,-1.3757,1.5017;-2.9811,.0641,-1.027;-3.8023,.1023,.5212;3.1644,-.2579,.0969;2.7818,-1.2837,.1045;2.8489,.1962,-.8524;2.6648,.2775,.9186;4.6629,-.2198,.2496;5.1768,-.7601,-.5656;5.0508,.812,.2441;4.996,-.6828,1.1958; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0190525605 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4779,.0478,-.2031;.4941,1.4994,-.1162;-.0198,-1.0469,-.3176;-.9575,1.8955,-.4372;.7816,1.8407,.8928;1.1991,1.9623,-.8246;-1.1405,-1.976,-.3911;-2.0197,1.2814,.5045;-1.0375,2.9948,-.4036;-1.1708,1.602,-1.4783;-2.2937,-1.3847,.4425;-1.4509,-2.0862,-1.4445;-.8958,-2.9879,-.0307;-2.8004,.0189,.0598;-1.5703,1.1009,1.4971;-2.7784,2.0625,.67;-3.1462,-2.0813,.3746;-1.9872,-1.3774,1.5023;-2.972,.0622,-1.0311;-3.8017,.1022,.5124;3.1768,-.2629,.0985;2.7892,-1.2926,.1051;2.8627,.1886,-.852;2.6891,.2702,.9195;4.6842,-.2184,.2519;5.1776,-.7589,-.5663;5.0591,.8156,.2446;4.9976,-.6812,1.197; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0190073376 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4676,.0483,-.2076;.4884,1.5001,-.1192;-.0277,-1.0476,-.3209;-.9622,1.906,-.4333;.7797,1.8384,.8893;1.1919,1.9605,-.8298;-1.1444,-1.9826,-.3876;-2.0223,1.2834,.5048;-1.0381,3.0053,-.3831;-1.1821,1.6288,-1.4777;-2.2971,-1.3869,.4435;-1.4567,-2.1038,-1.4391;-.8939,-2.9893,-.017;-2.7981,.0182,.0562;-1.5728,1.1027,1.4972;-2.7856,2.0597,.6724;-3.1525,-2.0801,.3766;-1.9922,-1.3781,1.5038;-2.9604,.0598,-1.0364;-3.8036,.1026,.4991;3.195,-.2664,.1003;2.8233,-1.2943,.1109;2.8861,.1876,-.8468;2.6876,.271,.9249;4.6947,-.2191,.2524;5.203,-.7585,-.5644;5.0822,.8146,.2467;5.0203,-.6803,1.1995; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0189639843 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4572,.0491,-.2105;.4831,1.5013,-.1224;-.0355,-1.0479,-.3242;-.9667,1.9157,-.429;.78,1.8361,.8857;1.1868,1.9598,-.8345;-1.1477,-1.989,-.3838;-2.0254,1.2848,.5051;-1.0382,3.0144,-.3641;-1.1911,1.652,-1.476;-2.3003,-1.3886,.4443;-1.4606,-2.1195,-1.4339;-.8927,-2.9914,-.0049;-2.7961,.0174,.0517;-1.5765,1.1036,1.4977;-2.792,2.0575,.6736;-3.1575,-2.0794,.3776;-1.9971,-1.3779,1.5052;-2.9492,.0576,-1.0423;-3.8057,.1026,.4854;3.2085,-.2687,.1021;2.8246,-1.3015,.1078;2.8748,.1807,-.8559;2.7282,.2639,.9188;4.7119,-.22,.2552;5.2261,-.7571,-.5596;5.0856,.8151,.2466;5.0486,-.6789,1.201; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0189340541 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4481,.0499,-.2168;.4788,1.5024,-.1253;-.0428,-1.0482,-.3272;-.9706,1.9249,-.4237;.783,1.8343,.8819;1.182,1.9584,-.8398;-1.1505,-1.995,-.3793;-2.0284,1.286,.5059;-1.0385,3.0234,-.3425;-1.1993,1.6772,-1.4736;-2.3032,-1.3899,.4456;-1.4641,-2.1379,-1.4277;-.8917,-2.9935,.009;-2.7941,.0167,.0471;-1.5812,1.1044,1.4991;-2.7987,2.0551,.6745;-3.1624,-2.0784,.3793;-2.0021,-1.3769,1.5069;-2.9351,.0551,-1.0488;-3.8084,.1025,.4692;3.2196,-.274,.1023;2.836,-1.3056,.1151;2.9145,.1729,-.8407;2.7108,.2609,.927;4.7293,-.2192,.2556;5.2384,-.7545,-.5591;5.0885,.8195,.2462;5.0559,-.675,1.2014; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0188939419 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4405,.0497,-.2216;.4743,1.5022,-.1289;-.0498,-1.049,-.331;-.9747,1.9342,-.4175;.7855,1.8303,.8772;1.1752,1.9576,-.8458;-1.154,-2.0005,-.3744;-2.0322,1.2873,.5067;-1.0382,3.0312,-.3216;-1.2083,1.7012,-1.4697;-2.307,-1.3908,.4467;-1.4684,-2.1546,-1.4209;-.89,-2.9935,.0233;-2.7924,.0162,.0413;-1.5865,1.1044,1.5005;-2.8057,2.053,.6761;-3.1679,-2.0772,.3816;-2.0074,-1.3747,1.5084;-2.9208,.0531,-1.0561;-3.8115,.103,.4515;3.2351,-.2788,.1055;2.8754,-1.3069,.1175;2.9063,.1744,-.8483;2.7362,.2598,.9226;4.7398,-.2176,.2566;5.2461,-.7536,-.5597;5.1235,.8184,.2486;5.0635,-.6733,1.2036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 -0.0188495424 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= 240 240 240 240 240 MxSgAt= 28 MxSgA2= 28. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4334,.0514,-.2287;.4687,1.5027,-.1324;-.056,-1.0497,-.3342;-.9797,1.9425,-.411;.7863,1.826,.8732;1.167,1.9588,-.8511;-1.1574,-2.0057,-.3688;-2.0369,1.288,.5079;-1.0387,3.0381,-.3031;-1.2177,1.7214,-1.4647;-2.311,-1.3915,.4482;-1.4726,-2.168,-1.4135;-.8888,-2.9938,.0366;-2.7915,.0155,.0352;-1.5926,1.1029,1.5019;-2.8132,2.0506,.6784;-3.173,-2.0765,.3841;-2.0134,-1.3715,1.5104;-2.9083,.0508,-1.0634;-3.815,.1032,.4341;3.252,-.2793,.1063;2.8606,-1.3162,.117;2.9305,.1642,-.8432;2.7474,.2515,.926;4.7544,-.2191,.2582;5.2688,-.7556,-.5559;5.1292,.817,.248;5.0918,-.6737,1.2053; 1 open 1 0 1 -391.187698114320 -391.232598756430 -0.044900642109 -391.284942122796 -0.052343366367 -391.289556304741 -0.004614181945 -391.290575028872 -0.001018724131 -391.290973274761 -0.000398245889 -391.291169005664 -0.000195730903 -391.291251129588 -0.000082123924 -391.291269324900 -0.000018195312 -391.291275257123 -0.000005932223 -391.291276552570 -0.000001295448 -391.291300284817 -0.000023732246 -391.291300618309 -0.000000333493 -391.291300659287 -0.000000040977 -391.291300672946 -0.000000013659 -391.291300686609 -0.000000013663 -391.291300691170 -0.000000004561 -391.291300691994 -0.000000000824 -391.291300692171 -0.000000000177 -391.291300692216 -0.000000000045 -391.291300692247 -0.000000000031 -391.291300692257 -0.000000000010 -391.291300692260 -0.000000000003 -391.291300692262 -0.000000000002 -391.291300692 24 0.6179 3.863183259715e+02 -1.951251407791e+03 6.495112347477e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.6179 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478196. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.41D-01 2.02D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 3.12D-02 7.96D-02. 81 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 2.08D-03 1.20D-02. 81 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 3.95D-05 1.08D-03. 81 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 4.46D-07 7.17D-05. 81 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 4.09D-09 4.89D-06. 81 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 3.21D-11 5.38D-07. 34 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 2.13D-13 4.14D-08. 2 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 1.35D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.82D-16 Solved reduced A of dimension 603 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 180.876 20.517 123.546 9.155 3.647 102.192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H H C C H H C H H C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.21939 -0.06877 -0.17543 0.01014 0.00198 0.00206 0.02600 -0.00024 0.00064 -0.00007 -0.03872 -0.00305 -0.01469 0.00064 -0.00007 -0.00042 -0.00097 0.00040 -0.00004 0.00004 -0.01475 0.01051 0.01353 0.01316 0.31689 -0.00712 -0.00739 -0.00709 123.32018 -38.65761 -98.60690 5.70125 4.42352 4.59974 14.61667 -0.13599 1.43159 -0.15697 -21.76508 -6.82700 -32.83293 0.35919 -0.16001 -0.93787 -2.17572 0.89993 -0.09917 0.09063 -8.29058 23.49479 30.23410 29.40879 178.12054 -15.91265 -16.52141 -15.85582 44.00371 -13.79400 -35.18540 2.03435 1.57842 1.64130 5.21559 -0.04853 0.51083 -0.05601 -7.76632 -2.43604 -11.71561 0.12817 -0.05709 -0.33465 -0.77635 0.32112 -0.03539 0.03234 -2.95829 8.38353 10.78828 10.49379 63.55784 -5.67803 -5.89525 -5.65775 41.13518 -12.89479 -32.89172 1.90173 1.47553 1.53431 4.87560 -0.04536 0.47753 -0.05236 -7.26005 -2.27724 -10.95189 0.11981 -0.05337 -0.31284 -0.72574 0.30018 -0.03308 0.03023 -2.76544 7.83702 10.08501 9.80972 59.41462 -5.30789 -5.51095 -5.28893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.173445 0.028139 -0.159397 0.008542 0.004068 0.001379 -0.016014 0.000911 0.000827 0.002685 -0.020789 -0.004029 0.001158 -0.003532 0.001793 0.000316 -0.004007 -0.000352 -0.002663 -0.001453 -0.282367 0.003260 0.007203 0.012377 0.690907 0.000117 -0.002190 -0.006056 -0.170751 -0.057396 -0.099160 -0.007654 -0.000998 -0.001205 0.005958 -0.002500 -0.001363 -0.004280 0.018916 0.003066 -0.007918 0.000926 -0.001450 -0.000957 0.001142 0.004797 0.000911 0.000310 0.139570 -0.015265 0.001046 -0.000926 -0.350907 -0.017693 0.046109 -0.024629 -0.002694 0.029257 0.258557 -0.000888 -0.003070 -0.000174 0.010056 0.001589 0.000537 0.001595 0.001873 0.000962 0.006760 0.002606 -0.000343 0.000640 0.002864 -0.004446 0.001752 0.001143 0.142797 0.012005 -0.008249 -0.011451 -0.340000 0.017576 -0.043920 0.030684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.097323 0.004357 0.557320 -0.003714 -0.002606 -0.003819 -0.001496 0.002785 0.000168 0.001628 0.009249 -0.004606 -0.008612 0.002671 0.001471 0.001163 -0.002884 -0.000111 0.002326 0.001243 -0.020525 0.013633 -0.010030 -0.008150 -0.014151 -0.014836 0.019449 -0.005304 0.011659 0.000367 -0.017682 0.002209 -0.001899 0.003419 -0.002218 0.001097 -0.000032 -0.000003 0.027812 -0.006043 0.001416 0.001309 0.001057 0.000297 0.001573 0.004703 -0.001257 0.000720 -0.044348 -0.002371 0.013762 -0.008893 0.108060 -0.017276 0.003466 0.012385 -0.020368 -0.006616 0.038303 -0.000927 -0.002103 0.001192 0.001029 -0.001460 0.000022 0.002549 -0.006234 -0.004311 0.001930 -0.000897 -0.002511 -0.000535 -0.000340 -0.000081 0.000810 -0.000207 -0.002264 0.002435 0.010054 -0.013116 -0.001496 0.040424 -0.001976 -0.038553 0.2501 0.9644 0.0857 -0.1002 -0.0623 0.993 0.963 -0.257 0.0811 -0.1978 -0.0026 0.2004 -26.543 -0.348 26.891 -9.471 -0.124 9.595 -8.854 -0.116 8.97 1 C 13 -0.0506 0.9959 0.0756 0.9984 0.0524 -0.0216 0.0255 -0.0744 0.9969 -0.0581 0.0284 0.0298 -7.799 3.806 3.994 -2.783 1.358 1.425 -2.602 1.269 1.332 2 C 13 0.7249 -0.6876 0.0413 -0.0928 -0.0381 0.995 0.6826 0.7251 0.0914 -0.689 0.2587 0.4303 -92.462 34.721 57.741 -32.993 12.389 20.603 -30.842 11.582 19.26 3 C 13 0.2053 0.9769 0.0594 -0.2219 -0.0127 0.975 0.9532 -0.2133 0.2141 -0.0085 -0.0014 0.0099 -1.139 -0.185 1.324 -0.407 -0.066 0.473 -0.38 -0.062 0.442 4 C 13 0.3095 0.5573 0.7705 0.1955 0.7557 -0.6251 0.9306 -0.3441 -0.1249 -0.0054 1.0E-4 0.0053 -2.856 0.036 2.821 -1.019 0.013 1.007 -0.953 0.012 0.941 5 H 1 0.587 0.6351 -0.5021 -0.0687 0.6571 0.7507 0.8067 -0.4061 0.4294 -0.0057 6.0E-4 0.0051 -3.029 0.297 2.733 -1.081 0.106 0.975 -1.01 0.099 0.911 6 H 1 0.9947 0.0631 0.0813 -0.0408 0.9668 -0.2522 -0.0945 0.2475 0.9643 -0.0163 0.0058 0.0105 -2.186 0.772 1.414 -0.78 0.275 0.505 -0.729 0.257 0.472 7 C 13 -0.4775 0.8324 0.2814 -0.2634 -0.4411 0.8579 0.8382 0.3355 0.4299 -0.0046 0.002 0.0026 -0.616 0.269 0.347 -0.22 0.096 0.124 -0.206 0.09 0.116 8 C 13 -0.0763 0.997 -0.0126 0.0973 0.02 0.995 0.9923 0.0747 -0.0986 -0.0014 5.0E-4 8.0E-4 -0.734 0.285 0.45 -0.262 0.102 0.16 -0.245 0.095 0.15 9 H 1 -0.1838 0.9253 -0.3317 -0.5569 0.18 0.8108 0.81 0.3337 0.4822 -0.0055 0.0022 0.0034 -2.944 1.154 1.789 -1.05 0.412 0.638 -0.982 0.385 0.597 10 H 1 0.8161 -0.1814 -0.5488 0.5624 0.0307 0.8263 0.133 0.9829 -0.1271 -0.0415 0.0206 0.021 -5.575 2.761 2.815 -1.989 0.985 1.004 -1.86 0.921 0.939 11 C 13 0.7433 0.4094 0.529 0.6683 -0.4873 -0.562 0.0277 0.7713 -0.6358 -0.0109 0.0044 0.0065 -5.798 2.354 3.444 -2.069 0.84 1.229 -1.934 0.785 1.149 12 H 1 0.5141 0.8496 -0.1175 0.806 -0.5254 -0.2725 0.2932 -0.0454 0.955 -0.0134 0.0063 0.0071 -7.148 3.358 3.79 -2.551 1.198 1.352 -2.384 1.12 1.264 13 H 1 0.8845 -0.4217 -0.1993 0.4641 0.8384 0.2858 0.0466 -0.3453 0.9373 -0.0051 0.0021 0.003 -0.684 0.282 0.403 -0.244 0.1 0.144 -0.228 0.094 0.134 14 C 13 -0.2967 0.7476 0.5942 0.1258 -0.5862 0.8003 0.9467 0.3122 0.0799 -0.004 0.0017 0.0024 -2.15 0.887 1.263 -0.767 0.317 0.451 -0.717 0.296 0.421 15 H 1 -0.4933 0.8351 0.2434 0.1911 -0.1689 0.9669 0.8486 0.5235 -0.0763 -0.0018 8.0E-4 0.001 -0.96 0.423 0.537 -0.343 0.151 0.192 -0.32 0.141 0.179 16 H 1 0.9091 0.3867 -0.1552 -0.2351 0.7835 0.5751 0.344 -0.4864 0.8032 -0.0055 0.0018 0.0037 -2.936 0.938 1.998 -1.048 0.335 0.713 -0.979 0.313 0.666 17 H 1 -0.5481 6.0E-4 0.8364 0.8346 0.066 0.5469 -0.0549 0.9978 -0.0367 -0.0075 0.0027 0.0048 -4.017 1.452 2.564 -1.433 0.518 0.915 -1.34 0.484 0.855 18 H 1 0.8672 -0.4347 0.2431 0.4845 0.6234 -0.6137 0.1152 0.65 0.7512 -0.0042 0.0019 0.0023 -2.231 1.025 1.206 -0.796 0.366 0.43 -0.744 0.342 0.402 19 H 1 0.8727 -0.44 -0.2117 0.361 0.8734 -0.327 0.3288 0.2089 0.921 -0.0023 9.0E-4 0.0014 -1.203 0.481 0.722 -0.429 0.172 0.258 -0.401 0.16 0.241 20 H 1 0.9936 0.0482 0.1025 -0.0502 0.9986 0.0161 -0.1016 -0.0212 0.9946 -0.2879 0.1406 0.1474 -38.639 18.862 19.777 -13.787 6.731 7.057 -12.889 6.292 6.597 21 C 13 -0.4683 0.8786 -0.0934 0.7949 0.4651 0.3897 -0.3858 -0.1083 0.9162 -0.0228 0.0101 0.0127 -12.16 5.375 6.784 -4.339 1.918 2.421 -4.056 1.793 2.263 22 H 1 -0.4792 -0.4861 0.7308 0.0799 0.805 0.5878 0.8741 -0.3401 0.3469 -0.024 0.0074 0.0166 -12.784 3.944 8.84 -4.562 1.407 3.154 -4.264 1.316 2.949 23 H 1 0.3107 0.5465 0.7777 0.1764 0.7708 -0.6122 0.934 -0.3274 -0.143 -0.0242 0.0076 0.0166 -12.923 4.069 8.855 -4.611 1.452 3.16 -4.311 1.357 2.954 24 H 1 -0.0966 0.2475 0.964 0.0386 0.9688 -0.2449 0.9946 -0.0135 0.1031 -0.3512 -0.3511 0.7023 -47.129 -47.113 94.243 -16.817 -16.811 33.628 -15.721 -15.715 31.436 25 C 13 0.0759 0.8447 -0.5299 0.9179 0.1484 0.368 -0.3895 0.5143 0.764 -0.0444 -0.0092 0.0536 -23.682 -4.913 28.596 -8.45 -1.753 10.204 -7.9 -1.639 9.539 26 H 1 -0.1018 0.0436 0.9939 0.9377 -0.3293 0.1105 0.3321 0.9432 -0.0074 -0.0444 -0.0086 0.053 -23.669 -4.594 28.264 -8.446 -1.639 10.085 -7.895 -1.533 9.428 27 H 1 -4.52101761e-01 9.69659611e-02 1.63440980e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 -0.000000235 -0.000000031 -0.000000099 0.000000126 0.000000280 0.000000448 0.000000071 -0.000000024 -0.000000371 0.000000297 -0.000000406 0.000000653 -0.000000035 -0.000000191 0.000000372 -0.000000095 0.000000142 0.000000323 0.000000192 -0.000000004 -0.000000151 -0.000000190 -0.000000005 0.000000800 -0.000000064 0.000000558 0.000000642 -0.000000133 0.000000316 0.000000092 -0.000000285 -0.000000288 0.000000050 -0.000000014 0.000000311 -0.000000498 0.000000032 0.000000133 -0.000000724 -0.000000324 -0.000000159 0.000000102 -0.000000052 -0.000000349 -0.000000016 0.000000159 -0.000000212 0.000000488 0.000000126 0.000000107 -0.000000365 0.000000076 -0.000000322 -0.000000410 0.000000049 0.000000240 0.000000198 0.000000226 -0.000000092 0.000000136 0.000000088 0.000000517 -0.000000682 0.000000004 -0.000000363 -0.000000352 -0.000000083 0.000000078 0.000000131 0.000000055 -0.000000122 0.000000230 -0.000000263 0.000000283 -0.000000109 0.000000140 -0.000000067 -0.000000736 0.000000019 0.000000015 -0.000000013 0.000000114 -0.000000348 -0.000000140 0.000000800 0.000000295 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -391.198274742571 -391.240596052908 -0.042321310338 -391.288177436995 -0.047581384087 -391.292311707260 -0.004134270265 -391.292874661250 -0.000562953990 -391.293043314206 -0.000168652956 -391.293108789639 -0.000065475433 -391.293138981909 -0.000030192270 -391.293143835924 -0.000004854015 -391.293154788976 -0.000010953052 -391.293155209306 -0.000000420329 -391.293155259009 -0.000000049703 -391.293155280469 -0.000000021460 -391.293155295249 -0.000000014780 -391.293155299756 -0.000000004507 -391.293155301292 -0.000000001536 -391.293155301614 -0.000000000322 -391.293155301681 -0.000000000068 -391.293155301688 -0.000000000007 -391.293155301689 -0.000000000000 -391.293155302 20 0.7852 3.863249484197e+02 -1.951152712832e+03 6.494737630763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.7852 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.207099272641 -391.247936515896 -0.040837243255 -391.293056002905 -0.045119487009 -391.297077572347 -0.004021569443 -391.297483514815 -0.000405942468 -391.297584324009 -0.000100809194 -391.297618681689 -0.000034357680 -391.297636335664 -0.000017653975 -391.297641225654 -0.000004889990 -391.297642626754 -0.000001401100 -391.297643096193 -0.000000469439 -391.297643193563 -0.000000097370 -391.297643244360 -0.000000050797 -391.297643285549 -0.000000041189 -391.297643294119 -0.000000008570 -391.297643295982 -0.000000001863 -391.297643296450 -0.000000000467 -391.297643296569 -0.000000000119 -391.297643296589 -0.000000000021 -391.297643296589 0.000000000000 -391.297643297 20 0.8769 3.863250107862e+02 -1.951149283725e+03 6.494777538593e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.8769 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.213300633627 -391.253814835395 -0.040514201768 -391.298818689276 -0.045003853881 -391.302894049451 -0.004075360175 -391.303297312899 -0.000403263448 -391.303386973674 -0.000089660775 -391.303417581929 -0.000030608255 -391.303432208388 -0.000014626459 -391.303437120979 -0.000004912591 -391.303438658144 -0.000001537165 -391.303442286825 -0.000003628681 -391.303442691439 -0.000000404614 -391.303442716635 -0.000000025196 -391.303442723847 -0.000000007212 -391.303442727018 -0.000000003170 -391.303442728271 -0.000000001253 -391.303442728698 -0.000000000427 -391.303442728807 -0.000000000109 -391.303442728845 -0.000000000038 -391.303442728857 -0.000000000013 -391.303442728855 0.000000000002 -391.303442729 21 0.9284 3.863280414807e+02 -1.951295394219e+03 6.495479407948e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.9284 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.216234661047 -391.257514005864 -0.041279344817 -391.304623914776 -0.047109908913 -391.308913171312 -0.004289256536 -391.309400409429 -0.000487238117 -391.309497231128 -0.000096821699 -391.309529118509 -0.000031887381 -391.309546187254 -0.000017068744 -391.309553506589 -0.000007319336 -391.309555787765 -0.000002281176 -391.309553429365 0.000002358400 -391.309553774942 -0.000000345577 -391.309553792367 -0.000000017426 -391.309553797047 -0.000000004680 -391.309553798706 -0.000000001659 -391.309553799229 -0.000000000523 -391.309553799472 -0.000000000243 -391.309553799586 -0.000000000113 -391.309553799621 -0.000000000036 -391.309553799624 -0.000000000003 -391.309553800 20 0.9589 3.863337649505e+02 -1.951570228431e+03 6.496775802856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.9589 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.215372658479 -391.258371929179 -0.042999270700 -391.309757743544 -0.051385814365 -391.314494730212 -0.004736986668 -391.315128084820 -0.000633354608 -391.315253337237 -0.000125252418 -391.315293167729 -0.000039830491 -391.315314680254 -0.000021512526 -391.315324162317 -0.000009482063 -391.315327194896 -0.000003032579 -391.315320032785 0.000007162111 -391.315320349238 -0.000000316453 -391.315320366022 -0.000000016784 -391.315320371090 -0.000000005068 -391.315320372580 -0.000000001489 -391.315320373132 -0.000000000552 -391.315320373404 -0.000000000273 -391.315320373521 -0.000000000116 -391.315320373568 -0.000000000048 -391.315320373569 -0.000000000001 -391.315320374 20 0.9777 3.863457358434e+02 -1.951983175843e+03 6.498710517798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.9777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.211269811555 -391.256465332555 -0.045195521000 -391.313717273712 -0.057251941157 -391.319172811067 -0.005455537355 -391.320007037813 -0.000834226746 -391.320197309494 -0.000190271680 -391.320244017591 -0.000046708098 -391.320267886032 -0.000023868440 -391.320278888376 -0.000011002344 -391.320282783645 -0.000003895269 -391.320281429166 0.000001354478 -391.320281762728 -0.000000333562 -391.320281781979 -0.000000019251 -391.320281787511 -0.000000005532 -391.320281789378 -0.000000001867 -391.320281790030 -0.000000000652 -391.320281790373 -0.000000000344 -391.320281790533 -0.000000000160 -391.320281790576 -0.000000000043 -391.320281790586 -0.000000000011 -391.320281791 20 0.9898 3.863669194977e+02 -1.952538523945e+03 6.501297044353e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.9898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.205840864143 -391.252995558399 -0.047154694256 -391.316332321653 -0.063336763254 -391.322727613083 -0.006395291429 -391.323806865966 -0.001079252884 -391.324086417024 -0.000279551058 -391.324136721804 -0.000050304780 -391.324162103724 -0.000025381920 -391.324174379619 -0.000012275895 -391.324178959817 -0.000004580198 -391.324184950059 -0.000005990242 -391.324185226360 -0.000000276301 -391.324185240293 -0.000000013933 -391.324185245385 -0.000000005092 -391.324185247139 -0.000000001754 -391.324185247839 -0.000000000700 -391.324185248254 -0.000000000415 -391.324185248421 -0.000000000166 -391.324185248452 -0.000000000031 -391.324185248456 -0.000000000004 -391.324185248 20 0.9976 3.863986999080e+02 -1.953217785843e+03 6.504437769893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.9976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.201229150029 -391.249705177755 -0.048476027726 -391.317926868800 -0.068221691045 -391.325284898615 -0.007358029815 -391.326600985304 -0.001316086689 -391.326956717628 -0.000355732324 -391.327008442403 -0.000051724775 -391.327034768649 -0.000026326247 -391.327047832694 -0.000013064045 -391.327052967029 -0.000005134335 -391.327069015572 -0.000016048544 -391.327069349706 -0.000000334133 -391.327069368028 -0.000000018323 -391.327069373852 -0.000000005824 -391.327069376051 -0.000000002199 -391.327069376813 -0.000000000762 -391.327069377284 -0.000000000471 -391.327069377485 -0.000000000201 -391.327069377522 -0.000000000037 -391.327069377523 -0.000000000002 -391.327069378 20 1.0023 3.864370336262e+02 -1.953910269374e+03 6.507605059325e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0023 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.198349112922 -391.247550007209 -0.049200894287 -391.319080714809 -0.071530707599 -391.327197216721 -0.008116501912 -391.328707299961 -0.001510083240 -391.329109075800 -0.000401775839 -391.329161312495 -0.000052236694 -391.329187840758 -0.000026528263 -391.329201409241 -0.000013568483 -391.329206714845 -0.000005305604 -391.329221286244 -0.000014571399 -391.329221575326 -0.000000289082 -391.329221590777 -0.000000015451 -391.329221596750 -0.000000005973 -391.329221598833 -0.000000002084 -391.329221599732 -0.000000000898 -391.329221600221 -0.000000000489 -391.329221600396 -0.000000000175 -391.329221600434 -0.000000000038 -391.329221600433 0.000000000000 -391.329221600 20 1.0049 3.864703249804e+02 -1.954364246506e+03 6.509610836294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0049 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.196186623270 -391.245788800955 -0.049602177685 -391.319986987141 -0.074198186186 -391.328711987925 -0.008725000784 -391.330391524146 -0.001679536221 -391.330812942192 -0.000421418046 -391.330865863937 -0.000052921745 -391.330893051704 -0.000027187767 -391.330907062083 -0.000014010380 -391.330912741528 -0.000005679445 -391.330935384226 -0.000022642698 -391.330935656258 -0.000000272032 -391.330935670098 -0.000000013841 -391.330935675253 -0.000000005155 -391.330935677381 -0.000000002128 -391.330935678306 -0.000000000925 -391.330935678827 -0.000000000521 -391.330935678998 -0.000000000171 -391.330935679024 -0.000000000026 -391.330935679032 -0.000000000008 -391.330935679 20 1.0068 3.864883575840e+02 -1.954374832355e+03 6.509484618615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.194284013332 -391.244143429003 -0.049859415670 -391.320711771507 -0.076568342505 -391.329949044562 -0.009237273055 -391.331793998646 -0.001844954084 -391.332224930143 -0.000430931497 -391.332278820672 -0.000053890528 -391.332306715787 -0.000027895115 -391.332321304724 -0.000014588937 -391.332327346556 -0.000006041832 -391.332345181066 -0.000017834510 -391.332345437283 -0.000000256217 -391.332345451621 -0.000000014338 -391.332345456971 -0.000000005350 -391.332345459379 -0.000000002408 -391.332345460460 -0.000000001081 -391.332345460996 -0.000000000536 -391.332345461179 -0.000000000183 -391.332345461210 -0.000000000030 -391.332345461217 -0.000000000007 -391.332345461 20 1.0082 3.865024935545e+02 -1.954054647351e+03 6.507739950902e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.193364224754 -391.243193344061 -0.049829119308 -391.321314163099 -0.078120819038 -391.330948382427 -0.009634219328 -391.332909059025 -0.001960676598 -391.333336470881 -0.000427411857 -391.333391816013 -0.000055345132 -391.333420199928 -0.000028383915 -391.333435227794 -0.000015027866 -391.333441449506 -0.000006221713 -391.333463944966 -0.000022495459 -391.333464217273 -0.000000272308 -391.333464230033 -0.000000012759 -391.333464234810 -0.000000004778 -391.333464236945 -0.000000002134 -391.333464237941 -0.000000000997 -391.333464238498 -0.000000000556 -391.333464238670 -0.000000000172 -391.333464238694 -0.000000000024 -391.333464238698 -0.000000000005 -391.333464239 20 1.0094 3.864825482920e+02 -1.953252948049e+03 6.503773152612e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0094 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.191315021872 -391.241205525775 -0.049890503904 -391.321670925243 -0.080465399468 -391.331797258213 -0.010126332970 -391.333960431671 -0.002163173458 -391.334384880699 -0.000424449027 -391.334441926574 -0.000057045875 -391.334471215223 -0.000029288649 -391.334486986636 -0.000015771414 -391.334493702667 -0.000006716031 -391.334494804113 -0.000001101445 -391.334504319870 -0.000009515758 -391.334504583324 -0.000000263454 -391.334504591226 -0.000000007902 -391.334504593448 -0.000000002222 -391.334504593939 -0.000000000490 -391.334504594070 -0.000000000131 -391.334504594121 -0.000000000052 -391.334504594138 -0.000000000017 -391.334504594141 -0.000000000003 -391.334504594145 -0.000000000004 -391.334504594 21 1.0101 3.865017127679e+02 -1.952616710806e+03 6.500456302862e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.190863743928 -391.240621355194 -0.049757611266 -391.322213151429 -0.081591796235 -391.332703341180 -0.010490189751 -391.334974273105 -0.002270931926 -391.335383250519 -0.000408977414 -391.335441637525 -0.000058387006 -391.335471444754 -0.000029807229 -391.335487439629 -0.000015994875 -391.335494389811 -0.000006950183 -391.335495574279 -0.000001184468 -391.335506133148 -0.000010558868 -391.335506394527 -0.000000261379 -391.335506402173 -0.000000007646 -391.335506404282 -0.000000002109 -391.335506404719 -0.000000000437 -391.335506404841 -0.000000000121 -391.335506404892 -0.000000000051 -391.335506404918 -0.000000000026 -391.335506404923 -0.000000000005 -391.335506404928 -0.000000000004 -391.335506405 21 1.0110 3.864786177269e+02 -1.951712613065e+03 6.496022381507e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.189413855030 -391.238941127097 -0.049527272068 -391.322305956035 -0.083364828938 -391.333366217164 -0.011060261128 -391.335858660443 -0.002492443280 -391.336249554175 -0.000390893731 -391.336310025075 -0.000060470900 -391.336340683161 -0.000030658086 -391.336357260407 -0.000016577246 -391.336364645184 -0.000007384777 -391.336365918518 -0.000001273334 -391.336370425630 -0.000004507112 -391.336370678996 -0.000000253366 -391.336370686432 -0.000000007436 -391.336370689044 -0.000000002613 -391.336370689519 -0.000000000474 -391.336370689664 -0.000000000145 -391.336370689721 -0.000000000057 -391.336370689741 -0.000000000020 -391.336370689747 -0.000000000006 -391.336370689747 -0.000000000001 -391.336370690 21 1.0116 3.864773972536e+02 -1.950789405764e+03 6.491376225684e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.188998661003 -391.238445889854 -0.049447228851 -391.322720182463 -0.084274292609 -391.334069827293 -0.011349644829 -391.336655252796 -0.002585425503 -391.337027423684 -0.000372170888 -391.337089097703 -0.000061674019 -391.337120245600 -0.000031147897 -391.337137121583 -0.000016875983 -391.337144713073 -0.000007591490 -391.337146020673 -0.000001307600 -391.337143616857 0.000002403816 -391.337143873237 -0.000000256380 -391.337143881803 -0.000000008566 -391.337143884418 -0.000000002615 -391.337143884967 -0.000000000549 -391.337143885121 -0.000000000154 -391.337143885169 -0.000000000048 -391.337143885189 -0.000000000020 -391.337143885189 0.000000000000 -391.337143885192 -0.000000000003 -391.337143885 21 1.0122 3.864618040841e+02 -1.949830124285e+03 6.486638960270e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0122 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.187410333108 -391.236386651325 -0.048976318216 -391.322338154064 -0.085951502740 -391.334446496862 -0.012108342797 -391.337326672639 -0.002880175777 -391.337680576138 -0.000353903499 -391.337744764842 -0.000064188704 -391.337777006823 -0.000032241981 -391.337794383796 -0.000017376973 -391.337802456442 -0.000008072645 -391.337803880628 -0.000001424187 -391.337794067561 0.000009813067 -391.337794311492 -0.000000243931 -391.337794319040 -0.000000007548 -391.337794320827 -0.000000001787 -391.337794321243 -0.000000000416 -391.337794321348 -0.000000000105 -391.337794321393 -0.000000000045 -391.337794321409 -0.000000000015 -391.337794321412 -0.000000000003 -391.337794321420 -0.000000000008 -391.337794321 21 1.0127 3.864634873582e+02 -1.948976472126e+03 6.482337293584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0127 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.188093014869 -391.237180229252 -0.049087214383 -391.323180600100 -0.086000370848 -391.335169112595 -0.011988512495 -391.337990199586 -0.002821086992 -391.338326600693 -0.000336401107 -391.338390755704 -0.000064155011 -391.338422840477 -0.000032084772 -391.338440312239 -0.000017471762 -391.338448315000 -0.000008002761 -391.338449686176 -0.000001371176 -391.338438230002 0.000011456174 -391.338438508441 -0.000000278438 -391.338438518077 -0.000000009637 -391.338438520082 -0.000000002005 -391.338438520623 -0.000000000541 -391.338438520744 -0.000000000121 -391.338438520785 -0.000000000041 -391.338438520800 -0.000000000015 -391.338438520812 -0.000000000012 -391.338438520811 0.000000000001 -391.338438521 21 1.0130 3.864443444872e+02 -1.948009251303e+03 6.477605974192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.186491693461 -391.235059797723 -0.048568104262 -391.322558496568 -0.087498698845 -391.335425225371 -0.012866728803 -391.338575140880 -0.003149915509 -391.338901249919 -0.000326109039 -391.338967808175 -0.000066558256 -391.339001213553 -0.000033405378 -391.339019101535 -0.000017887982 -391.339027727756 -0.000008626221 -391.339029242890 -0.000001515135 -391.339012812155 0.000016430736 -391.339013089884 -0.000000277729 -391.339013100179 -0.000000010295 -391.339013102194 -0.000000002015 -391.339013102777 -0.000000000583 -391.339013102904 -0.000000000127 -391.339013102949 -0.000000000045 -391.339013102963 -0.000000000013 -391.339013102974 -0.000000000011 -391.339013102973 0.000000000001 -391.339013103 21 1.0135 3.864450541759e+02 -1.947261964722e+03 6.473852361655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.187209076020 -391.235862251135 -0.048653175115 -391.323374029638 -0.087511778503 -391.336031246152 -0.012657216514 -391.339107018659 -0.003075772507 -391.339417148865 -0.000310130205 -391.339483270139 -0.000066121274 -391.339516414256 -0.000033144117 -391.339534354480 -0.000017940224 -391.339542798291 -0.000008443811 -391.339544242747 -0.000001444456 -391.339520054931 0.000024187816 -391.339520282411 -0.000000227480 -391.339520289898 -0.000000007488 -391.339520291712 -0.000000001814 -391.339520292172 -0.000000000459 -391.339520292279 -0.000000000107 -391.339520292324 -0.000000000045 -391.339520292334 -0.000000000010 -391.339520292342 -0.000000000008 -391.339520292334 0.000000000008 -391.339520292 21 1.0137 3.864308510287e+02 -1.946389961214e+03 6.469577447818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0137 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.185855649768 -391.233973210754 -0.048117560986 -391.322632747344 -0.088659536590 -391.336140292552 -0.013507545208 -391.339533451162 -0.003393158609 -391.339835642791 -0.000302191630 -391.339903651048 -0.000068008257 -391.339937655503 -0.000034004455 -391.339956065457 -0.000018409954 -391.339964962182 -0.000008896725 -391.339966503157 -0.000001540975 -391.339939584678 0.000026918480 -391.339939824579 -0.000000239901 -391.339939832896 -0.000000008317 -391.339939834731 -0.000000001834 -391.339939835198 -0.000000000467 -391.339939835308 -0.000000000111 -391.339939835344 -0.000000000036 -391.339939835353 -0.000000000009 -391.339939835363 -0.000000000010 -391.339939835360 0.000000000003 -391.339939835 21 1.0141 3.864319611760e+02 -1.945720669332e+03 6.466225640180e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.186450618233 -391.234716027448 -0.048265409216 -391.323438105693 -0.088722078244 -391.336725160027 -0.013287054334 -391.340029315447 -0.003304155421 -391.340320909228 -0.000291593781 -391.340388117818 -0.000067208590 -391.340422202445 -0.000034084627 -391.340440452574 -0.000018250129 -391.340449357274 -0.000008904701 -391.340450926105 -0.000001568831 -391.340420067143 0.000030858962 -391.340420287593 -0.000000220449 -391.340420295385 -0.000000007792 -391.340420296981 -0.000000001596 -391.340420297425 -0.000000000445 -391.340420297510 -0.000000000085 -391.340420297542 -0.000000000032 -391.340420297554 -0.000000000012 -391.340420297558 -0.000000000003 -391.340420297561 -0.000000000003 -391.340420298 21 1.0144 3.864175877939e+02 -1.944980445898e+03 6.462609927148e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.185563345808 -391.233383403244 -0.047820057437 -391.322925534766 -0.089542131521 -391.336860219075 -0.013934684309 -391.340410659766 -0.003550440691 -391.340693537614 -0.000282877848 -391.340761718916 -0.000068181303 -391.340796417922 -0.000034699005 -391.340815038208 -0.000018620287 -391.340824266240 -0.000009228032 -391.340825898896 -0.000001632656 -391.340789754652 0.000036144244 -391.340789969534 -0.000000214881 -391.340789977407 -0.000000007873 -391.340789978884 -0.000000001477 -391.340789979298 -0.000000000414 -391.340789979376 -0.000000000078 -391.340789979393 -0.000000000016 -391.340789979403 -0.000000000010 -391.340789979408 -0.000000000005 -391.340789979412 -0.000000000004 -391.340789979 21 1.0147 3.864176026579e+02 -1.944418414585e+03 6.459795107974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0147 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.185457821267 -391.233178421827 -0.047720600560 -391.323064886937 -0.089886465110 -391.337126299588 -0.014061412651 -391.340737887492 -0.003611587904 -391.341012106198 -0.000274218705 -391.341079738030 -0.000067631833 -391.341114415775 -0.000034677745 -391.341133115412 -0.000018699637 -391.341142372436 -0.000009257024 -391.341144004267 -0.000001631830 -391.341108307502 0.000035696765 -391.341108526557 -0.000000219056 -391.341108535273 -0.000000008716 -391.341108536974 -0.000000001700 -391.341108537458 -0.000000000485 -391.341108537543 -0.000000000085 -391.341108537568 -0.000000000025 -391.341108537578 -0.000000000010 -391.341108537583 -0.000000000005 -391.341108537583 0.000000000001 -391.341108538 21 1.0148 3.864158537797e+02 -1.943817891230e+03 6.456808905381e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.185301675798 -391.232921412732 -0.047619736934 -391.323233751126 -0.090312338394 -391.337487060489 -0.014253309362 -391.341139550158 -0.003652489669 -391.341408947073 -0.000269396915 -391.341476406907 -0.000067459834 -391.341511592387 -0.000035185480 -391.341530342077 -0.000018749690 -391.341539865205 -0.000009523129 -391.341541518229 -0.000001653024 -391.341506606771 0.000034911459 -391.341506817097 -0.000000210326 -391.341506824778 -0.000000007682 -391.341506826294 -0.000000001516 -391.341506826704 -0.000000000409 -391.341506826788 -0.000000000084 -391.341506826809 -0.000000000021 -391.341506826827 -0.000000000018 -391.341506826828 -0.000000000001 -391.341506826829 -0.000000000001 -391.341506827 21 1.0152 3.863997311863e+02 -1.943242762248e+03 6.454018772913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 1.0152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.176437154100 -391.224888036416 -0.048450882316 -391.284273566256 -0.059385529840 -391.289818398801 -0.005544832545 -391.291725824699 -0.001907425898 -391.292662660871 -0.000936836172 -391.293273748326 -0.000611087455 -391.293537690472 -0.000263942146 -391.293652397470 -0.000114706998 -391.293709036439 -0.000056638969 -391.293726532055 -0.000017495616 -391.293732490768 -0.000005958713 -391.293733811280 -0.000001320511 -391.293751404776 -0.000017593497 -391.293751681479 -0.000000276703 -391.293751713213 -0.000000031734 -391.293751725177 -0.000000011964 -391.293751738254 -0.000000013077 -391.293751746724 -0.000000008470 -391.293751751483 -0.000000004759 -391.293751754014 -0.000000002530 -391.293751756604 -0.000000002590 -391.293751759092 -0.000000002488 -391.293751759719 -0.000000000627 -391.293751759822 -0.000000000103 -391.293751759827 -0.000000000005 -391.293751760 26 0.3249 3.862874189592e+02 -1.951332657055e+03 6.495461507191e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 0.3249 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -391.164723909345 -391.217819181076 -0.053095271732 -391.286794780092 -0.068975599016 -391.293559487419 -0.006764707327 -391.296733391939 -0.003173904520 -391.298421485351 -0.001688093412 -391.299551946983 -0.001130461632 -391.300365257325 -0.000813310342 -391.300902020829 -0.000536763504 -391.301383590062 -0.000481569233 -391.301561674799 -0.000178084737 -391.301710714847 -0.000149040048 -391.301793143248 -0.000082428402 -391.301827094690 -0.000033951442 -391.301838699922 -0.000011605231 -391.301840917704 -0.000002217782 -391.301841692306 -0.000000774601 -391.301841915184 -0.000000222879 -391.301840618910 0.000001296274 -391.301840899681 -0.000000280771 -391.301840906005 -0.000000006324 -391.301840909306 -0.000000003301 -391.301840910513 -0.000000001207 -391.301840911153 -0.000000000639 -391.301840911909 -0.000000000756 -391.301840912628 -0.000000000719 -391.301840914288 -0.000000001660 -391.301840918237 -0.000000003949 -391.301840923020 -0.000000004782 -391.301840925644 -0.000000002625 -391.301840926307 -0.000000000663 -391.301840926344 -0.000000000037 -391.301840926352 -0.000000000008 -391.301840926 33 0.0000 3.862644627871e+02 -1.951551705783e+03 6.496515594196e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.153598795811 -391.212160800612 -0.058562004801 -391.292500006408 -0.080339205795 -391.300595642307 -0.008095635899 -391.304979696710 -0.004384054403 -391.307285972143 -0.002306275433 -391.309006307287 -0.001720335144 -391.310485091963 -0.001478784675 -391.311413432253 -0.000928340290 -391.311902457043 -0.000489024791 -391.312016951926 -0.000114494882 -391.312073632431 -0.000056680506 -391.312077521140 -0.000003888709 -391.312072108710 0.000005412430 -391.312072506330 -0.000000397620 -391.312072594411 -0.000000088082 -391.312072633164 -0.000000038752 -391.312072669419 -0.000000036256 -391.312072685226 -0.000000015806 -391.312072686492 -0.000000001266 -391.312072686606 -0.000000000114 -391.312072686656 -0.000000000050 -391.312072686692 -0.000000000036 -391.312072686747 -0.000000000055 -391.312072686806 -0.000000000059 -391.312072686841 -0.000000000035 -391.312072686846 -0.000000000004 -391.312072686853 -0.000000000008 -391.312072687 28 -0.0000 3.862984244897e+02 -1.951930554190e+03 6.498245897088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.147067601081 -391.210551029251 -0.063483428170 -391.301276484813 -0.090725455562 -391.310430691853 -0.009154207040 -391.315550421943 -0.005119730090 -391.318228201938 -0.002677779996 -391.320358609847 -0.002130407909 -391.322030281239 -0.001671671393 -391.322718367447 -0.000688086207 -391.322943306257 -0.000224938810 -391.322989428078 -0.000046121821 -391.323004496656 -0.000015068578 -391.323015939463 -0.000011442807 -391.323016415969 -0.000000476506 -391.323016525545 -0.000000109576 -391.323016579424 -0.000000053879 -391.323016630393 -0.000000050969 -391.323016645130 -0.000000014736 -391.323016647492 -0.000000002362 -391.323016648607 -0.000000001115 -391.323016649605 -0.000000000998 -391.323016650543 -0.000000000938 -391.323016651113 -0.000000000570 -391.323016651205 -0.000000000092 -391.323016651210 -0.000000000005 -391.323016651 25 0.0000 3.863077703200e+02 -1.952175137723e+03 6.499422736681e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.142630981740 -391.211047092515 -0.068416110775 -391.311602791359 -0.100555698844 -391.321531026469 -0.009928235110 -391.326934086492 -0.005403060023 -391.329902553498 -0.002968467006 -391.332210680682 -0.002308127184 -391.333738497797 -0.001527817115 -391.334170978981 -0.000432481184 -391.334282853343 -0.000111874362 -391.334308999473 -0.000026146130 -391.334316849496 -0.000007850023 -391.334336847935 -0.000019998439 -391.334337148441 -0.000000300507 -391.334337175491 -0.000000027050 -391.334337189425 -0.000000013933 -391.334337195871 -0.000000006446 -391.334337200493 -0.000000004623 -391.334337201666 -0.000000001172 -391.334337201947 -0.000000000281 -391.334337202069 -0.000000000122 -391.334337202155 -0.000000000086 -391.334337202206 -0.000000000052 -391.334337202226 -0.000000000020 -391.334337202235 -0.000000000008 -391.334337202 25 0.0000 3.863250876230e+02 -1.952468146285e+03 6.500787037797e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.141421217915 -391.214076652304 -0.072655434389 -391.322623637572 -0.108546985268 -391.332962857727 -0.010339220155 -391.338427627508 -0.005464769781 -391.341592069031 -0.003164441523 -391.343988021968 -0.002395952937 -391.345306705620 -0.001318683652 -391.345591928559 -0.000285222939 -391.345673338476 -0.000081409917 -391.345694041783 -0.000020703307 -391.345697730548 -0.000003688765 -391.345710380974 -0.000012650425 -391.345710662037 -0.000000281063 -391.345710673301 -0.000000011264 -391.345710679017 -0.000000005716 -391.345710680416 -0.000000001399 -391.345710681272 -0.000000000855 -391.345710681735 -0.000000000463 -391.345710681890 -0.000000000155 -391.345710681952 -0.000000000062 -391.345710681986 -0.000000000034 -391.345710682012 -0.000000000026 -391.345710682013 -0.000000000000 -391.345710682 24 0.0000 3.863420561582e+02 -1.952770899341e+03 6.502185800075e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.142956058034 -391.219007597623 -0.076051539589 -391.333527285955 -0.114519688332 -391.344100149414 -0.010572863459 -391.349626027779 -0.005525878365 -391.352962245492 -0.003336217712 -391.355448525863 -0.002486280371 -391.356577767693 -0.001129241830 -391.356799122887 -0.000221355194 -391.356864596746 -0.000065473858 -391.356881355465 -0.000016758719 -391.356882526640 -0.000001171175 -391.356891739949 -0.000009213309 -391.356892018604 -0.000000278655 -391.356892025722 -0.000000007118 -391.356892029219 -0.000000003497 -391.356892029736 -0.000000000518 -391.356892030010 -0.000000000274 -391.356892030157 -0.000000000147 -391.356892030236 -0.000000000079 -391.356892030262 -0.000000000026 -391.356892030275 -0.000000000013 -391.356892030285 -0.000000000011 -391.356892030282 0.000000000003 -391.356892030 24 0.0000 3.863616297100e+02 -1.953088425240e+03 6.503631234411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.146669941684 -391.225257032596 -0.078587090912 -391.343925998414 -0.118668965817 -391.354701363199 -0.010775364785 -391.360291486630 -0.005590123431 -391.363800378659 -0.003508892028 -391.366399111761 -0.002598733103 -391.367395777436 -0.000996665675 -391.367569334377 -0.000173556941 -391.367630794194 -0.000061459817 -391.367645238494 -0.000014444299 -391.367652491517 -0.000007253023 -391.367652807650 -0.000000316133 -391.367652830878 -0.000000023228 -391.367652845305 -0.000000014427 -391.367652848510 -0.000000003204 -391.367652851219 -0.000000002710 -391.367652851891 -0.000000000672 -391.367652852033 -0.000000000142 -391.367652852060 -0.000000000027 -391.367652852077 -0.000000000017 -391.367652852080 -0.000000000003 -391.367652852088 -0.000000000007 -391.367652852 23 0.0000 3.863833648279e+02 -1.953414879379e+03 6.505093354669e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.151473740283 -391.232005146912 -0.080531406629 -391.353613541636 -0.121608394724 -391.364604609385 -0.010991067750 -391.370316059921 -0.005711450536 -391.373990967096 -0.003674907175 -391.376664333284 -0.002673366188 -391.377551281892 -0.000886948608 -391.377704362487 -0.000153080595 -391.377758876511 -0.000054514024 -391.377771738089 -0.000012861578 -391.377771408933 0.000000329156 -391.377771721311 -0.000000312378 -391.377771738694 -0.000000017384 -391.377771749367 -0.000000010673 -391.377771752113 -0.000000002746 -391.377771754345 -0.000000002232 -391.377771754777 -0.000000000432 -391.377771754846 -0.000000000069 -391.377771754848 -0.000000000003 -391.377771755 20 0.0000 3.864088744287e+02 -1.953746506505e+03 6.506548006573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.156425345452 -391.238584712754 -0.082159367303 -391.362425507833 -0.123840795079 -391.373711086329 -0.011285578496 -391.379531434669 -0.005820348340 -391.383344156916 -0.003812722247 -391.386023902457 -0.002679745541 -391.386825993069 -0.000802090612 -391.386965072353 -0.000139079283 -391.387015457780 -0.000050385427 -391.387027519438 -0.000012061658 -391.387048975696 -0.000021456258 -391.387049286389 -0.000000310693 -391.387049304007 -0.000000017618 -391.387049311948 -0.000000007941 -391.387049314000 -0.000000002052 -391.387049315460 -0.000000001460 -391.387049315847 -0.000000000387 -391.387049315903 -0.000000000055 -391.387049315917 -0.000000000015 -391.387049316 20 0.0000 3.864382958899e+02 -1.954076544752e+03 6.507961411424e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.160679438145 -391.244401273937 -0.083721835792 -391.370143890352 -0.125742616415 -391.381783319217 -0.011639428865 -391.387700748569 -0.005917429353 -391.391640093509 -0.003939344940 -391.394304806731 -0.002664713222 -391.395025675103 -0.000720868372 -391.395161502015 -0.000135826912 -391.395207750467 -0.000046248452 -391.395219104127 -0.000011353660 -391.395264649508 -0.000045545382 -391.395264953649 -0.000000304140 -391.395264968303 -0.000000014654 -391.395264974199 -0.000000005896 -391.395264975831 -0.000000001632 -391.395264976530 -0.000000000699 -391.395264976795 -0.000000000265 -391.395264976846 -0.000000000050 -391.395264976853 -0.000000000008 -391.395264977 20 0.0000 3.864725689073e+02 -1.954392936479e+03 6.509270690019e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.163703507252 -391.249039828760 -0.085336321508 -391.376564574039 -0.127524745279 -391.388613702555 -0.012049128516 -391.394614934133 -0.006001231578 -391.398635868664 -0.004020934532 -391.401291199082 -0.002655330418 -391.401963308124 -0.000672109042 -391.402087346310 -0.000124038186 -391.402130853752 -0.000043507442 -391.402141885946 -0.000011032194 -391.402179235502 -0.000037349557 -391.402179544514 -0.000000309012 -391.402179557404 -0.000000012890 -391.402179563732 -0.000000006327 -391.402179565303 -0.000000001571 -391.402179566494 -0.000000001191 -391.402179566775 -0.000000000281 -391.402179566806 -0.000000000031 -391.402179566812 -0.000000000005 -391.402179567 20 0.0000 3.865115182723e+02 -1.954666684390e+03 6.510333902070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.164874340150 -391.252029639932 -0.087155299782 -391.381482367532 -0.129452727599 -391.393994520745 -0.012512153214 -391.400079478030 -0.006084957285 -391.404124631734 -0.004045153704 -391.406761315137 -0.002636683403 -391.407406682634 -0.000645367497 -391.407519762263 -0.000113079630 -391.407560072021 -0.000040309758 -391.407570926851 -0.000010854830 -391.407592978547 -0.000022051696 -391.407593299032 -0.000000320486 -391.407593315003 -0.000000015970 -391.407593321255 -0.000000006252 -391.407593322711 -0.000000001456 -391.407593323550 -0.000000000839 -391.407593323841 -0.000000000291 -391.407593323886 -0.000000000045 -391.407593323899 -0.000000000013 -391.407593323900 -0.000000000001 -391.407593324 21 0.0000 3.865553668669e+02 -1.954833647086e+03 6.510831898240e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.164308237758 -391.253376616457 -0.089068378699 -391.384869281892 -0.131492665435 -391.397827697498 -0.012958415605 -391.404008873004 -0.006181175507 -391.408030003466 -0.004021130462 -391.410636612515 -0.002606609049 -391.411235687139 -0.000599074623 -391.411341662365 -0.000105975227 -391.411379580530 -0.000037918165 -391.411389927311 -0.000010346781 -391.411410492171 -0.000020564860 -391.411410758651 -0.000000266480 -391.411410769495 -0.000000010844 -391.411410774831 -0.000000005336 -391.411410776149 -0.000000001318 -391.411410777137 -0.000000000988 -391.411410777376 -0.000000000239 -391.411410777401 -0.000000000025 -391.411410777413 -0.000000000012 -391.411410777 20 0.0000 3.865954361544e+02 -1.954723885987e+03 6.509973056309e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.162748819541 -391.253578366931 -0.090829547390 -391.387219012647 -0.133640645716 -391.400456442663 -0.013237430016 -391.406735394926 -0.006278952262 -391.410682813713 -0.003947418788 -391.413213844028 -0.002531030315 -391.413772661753 -0.000558817725 -391.413872697296 -0.000100035543 -391.413908419132 -0.000035721837 -391.413918242817 -0.000009823684 -391.413951719964 -0.000033477148 -391.413951994189 -0.000000274225 -391.413952005133 -0.000000010944 -391.413952009263 -0.000000004130 -391.413952010426 -0.000000001163 -391.413952010744 -0.000000000318 -391.413952010864 -0.000000000119 -391.413952010892 -0.000000000028 -391.413952010892 0.000000000000 -391.413952011 20 0.0000 3.866186625043e+02 -1.954027758059e+03 6.506304228631e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.163297692760 -391.254642921320 -0.091345228560 -391.389035256000 -0.134392334680 -391.402385140676 -0.013349884676 -391.408814968790 -0.006429828115 -391.412625311139 -0.003810342349 -391.415101924803 -0.002476613664 -391.415645763100 -0.000543838297 -391.415743051765 -0.000097288665 -391.415777722139 -0.000034670375 -391.415787561627 -0.000009839488 -391.415824348513 -0.000036786885 -391.415824628236 -0.000000279723 -391.415824638099 -0.000000009863 -391.415824642745 -0.000000004646 -391.415824643860 -0.000000001115 -391.415824644602 -0.000000000742 -391.415824644802 -0.000000000200 -391.415824644833 -0.000000000031 -391.415824644839 -0.000000000006 -391.415824645 20 0.0000 3.865936193478e+02 -1.952905654464e+03 6.500765395717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.160979504327 -391.253749863943 -0.092770359616 -391.390547934021 -0.136798070078 -391.403864538657 -0.013316604636 -391.410324954637 -0.006460415980 -391.414096236494 -0.003771281857 -391.416490711848 -0.002394475354 -391.416988544208 -0.000497832361 -391.417074805482 -0.000086261274 -391.417106733106 -0.000031927624 -391.417115481021 -0.000008747915 -391.417144165195 -0.000028684174 -391.417144453200 -0.000000288005 -391.417144462913 -0.000000009714 -391.417144467115 -0.000000004201 -391.417144467806 -0.000000000691 -391.417144468316 -0.000000000510 -391.417144468486 -0.000000000170 -391.417144468515 -0.000000000030 -391.417144468520 -0.000000000005 -391.417144469 20 0.0000 3.865961330853e+02 -1.951589095598e+03 6.494180500721e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.163336413020 -391.255790190145 -0.092453777126 -391.392227756043 -0.136437565897 -391.405555948499 -0.013328192456 -391.412155930894 -0.006599982395 -391.415802529889 -0.003646598995 -391.418179017668 -0.002376487779 -391.418683340692 -0.000504323024 -391.418770602926 -0.000087262234 -391.418803352443 -0.000032749517 -391.418812483401 -0.000009130958 -391.418846000026 -0.000033516625 -391.418846302835 -0.000000302809 -391.418846313431 -0.000000010596 -391.418846317455 -0.000000004024 -391.418846318109 -0.000000000653 -391.418846318407 -0.000000000298 -391.418846318551 -0.000000000144 -391.418846318586 -0.000000000035 -391.418846318591 -0.000000000005 -391.418846319 20 0.0000 3.865737133414e+02 -1.950452051206e+03 6.488583490585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.162459098910 -391.255705922215 -0.093246823305 -391.393546553956 -0.137840631740 -391.406921036282 -0.013374482326 -391.413724863653 -0.006803827371 -391.417216947920 -0.003492084266 -391.419501102854 -0.002284154935 -391.419968540478 -0.000467437623 -391.420052051988 -0.000083511511 -391.420083141913 -0.000031089925 -391.420091709399 -0.000008567486 -391.420133270264 -0.000041560865 -391.420133592579 -0.000000322315 -391.420133604430 -0.000000011851 -391.420133609774 -0.000000005344 -391.420133610485 -0.000000000712 -391.420133610983 -0.000000000498 -391.420133611124 -0.000000000141 -391.420133611155 -0.000000000031 -391.420133611161 -0.000000000005 -391.420133611 20 0.0000 3.865562069704e+02 -1.949178530657e+03 6.482267725264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.163329339576 -391.256666370853 -0.093337031277 -391.394827736246 -0.138161365393 -391.408132311236 -0.013304574991 -391.414990509641 -0.006858198405 -391.418433991865 -0.003443482224 -391.420688989638 -0.002254997772 -391.421157808760 -0.000468819123 -391.421240129565 -0.000082320805 -391.421271225295 -0.000031095730 -391.421279786173 -0.000008560878 -391.421317174028 -0.000037387856 -391.421317459957 -0.000000285928 -391.421317469637 -0.000000009680 -391.421317473529 -0.000000003892 -391.421317474160 -0.000000000631 -391.421317474558 -0.000000000398 -391.421317474676 -0.000000000117 -391.421317474710 -0.000000000035 -391.421317474717 -0.000000000006 -391.421317474721 -0.000000000005 -391.421317475 21 0.0000 3.865522416385e+02 -1.947921710350e+03 6.476011076663e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.163522557192 -391.257117239943 -0.093594682751 -391.395748048617 -0.138630808674 -391.409122327351 -0.013374278734 -391.416167494660 -0.007045167309 -391.419477044014 -0.003309549355 -391.421693766812 -0.002216722797 -391.422149110990 -0.000455344178 -391.422227974649 -0.000078863659 -391.422257996473 -0.000030021824 -391.422266489737 -0.000008493264 -391.422303146863 -0.000036657126 -391.422303413350 -0.000000266487 -391.422303422387 -0.000000009037 -391.422303425842 -0.000000003455 -391.422303426410 -0.000000000568 -391.422303426582 -0.000000000172 -391.422303426665 -0.000000000083 -391.422303426687 -0.000000000023 -391.422303426694 -0.000000000007 -391.422303426696 -0.000000000001 -391.422303427 21 0.0000 3.865339627611e+02 -1.946629512136e+03 6.469622134714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.164044875803 -391.257662363458 -0.093617487655 -391.396609489444 -0.138947125986 -391.409926869120 -0.013317379676 -391.417047881687 -0.007121012567 -391.420298518816 -0.003250637129 -391.422471918588 -0.002173399772 -391.422915754410 -0.000443835822 -391.422993198637 -0.000077444227 -391.423023327732 -0.000030129094 -391.423031561876 -0.000008234144 -391.423073969868 -0.000042407993 -391.423074231241 -0.000000261373 -391.423074238987 -0.000000007746 -391.423074241663 -0.000000002675 -391.423074242107 -0.000000000444 -391.423074242239 -0.000000000132 -391.423074242302 -0.000000000063 -391.423074242316 -0.000000000014 -391.423074242322 -0.000000000006 -391.423074242 20 0.0000 3.865181092828e+02 -1.945378669397e+03 6.463441884286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.164178988866 -391.258072086370 -0.093893097503 -391.397587955690 -0.139515869321 -391.410833348857 -0.013245393167 -391.418066171759 -0.007232822902 -391.421238022905 -0.003171851146 -391.423347096504 -0.002109073599 -391.423780057802 -0.000432961299 -391.423856760007 -0.000076702205 -391.423886897754 -0.000030137747 -391.423894980299 -0.000008082544 -391.423940365512 -0.000045385213 -391.423940607563 -0.000000242051 -391.423940614988 -0.000000007425 -391.423940617936 -0.000000002948 -391.423940618355 -0.000000000420 -391.423940618632 -0.000000000277 -391.423940618715 -0.000000000083 -391.423940618738 -0.000000000023 -391.423940618741 -0.000000000003 -391.423940619 20 0.0000 3.865140257448e+02 -1.944283303715e+03 6.457987017544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.164579952249 -391.258587150204 -0.094007197955 -391.398265344678 -0.139678194475 -391.411576427456 -0.013311082778 -391.419002521186 -0.007426093730 -391.422069743096 -0.003067221910 -391.424117737442 -0.002047994346 -391.424545938859 -0.000428201417 -391.424621879076 -0.000075940216 -391.424651592763 -0.000029713687 -391.424659641082 -0.000008048319 -391.424706098341 -0.000046457260 -391.424706339199 -0.000000240858 -391.424706346509 -0.000000007309 -391.424706349444 -0.000000002935 -391.424706349834 -0.000000000390 -391.424706349969 -0.000000000135 -391.424706350034 -0.000000000065 -391.424706350063 -0.000000000028 -391.424706350069 -0.000000000006 -391.424706350 20 0.0000 3.865089317102e+02 -1.943213841915e+03 6.452647862643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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 -391.166177301038 -391.259760390685 -0.093583089646 -391.398988813020 -0.139228422336 -391.412278311155 -0.013289498134 -391.419712488306 -0.007434177152 -391.422783722248 -0.003071233941 -391.424838829948 -0.002055107700 -391.425269209484 -0.000430379536 -391.425346076832 -0.000076867348 -391.425375786861 -0.000029710029 -391.425383900810 -0.000008113949 -391.425434220342 -0.000050319532 -391.425434476049 -0.000000255707 -391.425434483947 -0.000000007897 -391.425434487001 -0.000000003055 -391.425434487412 -0.000000000410 -391.425434487668 -0.000000000256 -391.425434487747 -0.000000000079 -391.425434487769 -0.000000000023 -391.425434487779 -0.000000000010 -391.425434488 20 0.0000 3.864854532595e+02 -1.942010713047e+03 6.446737574071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221104514 LenY= 3221046473 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. 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