Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 (5D, 7F) def2SVP 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4813,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5131,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5048;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0583,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630282.1.houk_pod_smp.q/Gau-31666.inp" -scrdir="/work/9630282.1.houk_pod_smp.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 G-TS-cyclohexadiene-O-2-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 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 -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. -10.30198 -10.30093 -10.30041 -10.29661 -10.29582 -10.28920 -10.28704 -1.12125 -0.96395 -0.88973 -0.85024 -0.84320 -0.79434 -0.72258 -0.70937 -0.70208 -0.69305 -0.60841 -0.59900 -0.58713 -0.57129 -0.55866 -0.54465 -0.54203 -0.52852 -0.50199 -0.49168 -0.48693 -0.47490 -0.45495 -0.44859 -0.43979 -0.43343 -0.40506 -0.39273 -0.38529 -0.34840 -0.34307 -0.32460 -0.24295 -0.00086 0.12472 0.13361 0.14159 0.14850 0.16322 0.16987 0.18450 0.18546 0.19260 0.19424 0.20043 0.20814 0.21220 0.22801 0.23921 0.25143 0.26596 0.26785 0.27527 0.28448 0.29172 0.29647 0.32284 0.33415 0.34263 0.38169 0.40711 0.41461 0.44305 0.45971 0.48050 0.48656 0.50764 0.52126 0.55059 0.56017 0.56610 0.57323 0.58203 0.59170 0.59786 0.60777 0.62014 0.64535 0.64650 0.65974 0.67112 0.68164 0.68977 0.69315 0.71463 0.71697 0.71900 0.72788 0.72904 0.73236 0.74140 0.74860 0.75022 0.75505 0.76099 0.76430 0.77014 0.77833 0.78969 0.79573 0.80375 0.80454 0.81466 0.82528 0.83507 0.84097 0.84477 0.85929 0.89848 0.90838 0.92365 0.94164 0.96107 0.97452 1.03219 1.06047 1.09124 1.09618 1.14908 1.17226 1.18467 1.22683 1.24359 1.26864 1.29777 1.31533 1.33592 1.37265 1.39388 1.40812 1.43142 1.45537 1.48240 1.52734 1.55390 1.57294 1.60273 1.61671 1.64005 1.66448 1.68839 1.70351 1.72776 1.74675 1.75350 1.76742 1.78267 1.79592 1.80243 1.81329 1.84375 1.84621 1.86204 1.86969 1.87075 1.88711 1.89432 1.89737 1.90805 1.90964 1.91729 1.93495 1.94668 1.94820 1.95684 1.96041 1.96722 1.98403 1.99101 2.00370 2.01283 2.03425 2.04760 2.06380 2.07575 2.07989 2.10729 2.11853 2.13903 2.15459 2.17728 2.19030 2.20369 2.22253 2.22822 2.25860 2.27578 2.31505 2.32149 2.33274 2.33792 2.34597 2.37212 2.37999 2.40124 2.41892 2.43293 2.46731 2.46904 2.51063 2.51979 2.52763 2.59881 2.61182 2.62846 2.64409 2.65146 2.67832 2.73892 2.78484 2.79730 2.81362 2.82388 2.87106 2.88550 2.89926 2.91925 2.92724 2.94008 2.96202 2.97143 2.97837 3.00379 3.02164 3.03265 3.04300 3.06740 3.11132 3.12499 3.16853 3.18089 3.21391 3.27910 3.30373 3.48039 3.59443 -19.24860 -10.34084 -10.33948 -10.32072 -10.30732 -10.29986 -10.29954 -10.29710 -10.29629 -10.29507 -10.29409 -10.29187 -1.12345 -0.95842 -0.89101 -0.85043 -0.84664 -0.79128 -0.72710 -0.70861 -0.69780 -0.69344 -0.60448 -0.59690 -0.58928 -0.56819 -0.56087 -0.54537 -0.54116 -0.52591 -0.50101 -0.49349 -0.48818 -0.47601 -0.45451 -0.44693 -0.43903 -0.43199 -0.40563 -0.39169 -0.38313 -0.35606 -0.34192 -0.32249 -0.24852 0.00531 0.12248 0.12767 0.14180 0.15226 0.16382 0.17196 0.18371 0.18654 0.19545 0.19693 0.20227 0.20906 0.21195 0.22748 0.23969 0.25076 0.26640 0.26873 0.27450 0.28450 0.29294 0.29754 0.32091 0.33454 0.34013 0.38088 0.40944 0.41598 0.44135 0.46005 0.48344 0.48445 0.50943 0.52167 0.55027 0.56229 0.56515 0.57135 0.58175 0.59343 0.59437 0.60798 0.61956 0.64451 0.65140 0.65806 0.66987 0.68219 0.68928 0.69407 0.71329 0.71814 0.71849 0.72693 0.72909 0.73222 0.74078 0.74937 0.75010 0.75609 0.76077 0.76487 0.76932 0.77852 0.79153 0.79454 0.80358 0.80364 0.81763 0.82411 0.83643 0.84066 0.84521 0.85971 0.89809 0.90791 0.92536 0.94334 0.96164 0.97503 1.03173 1.06251 1.09118 1.09610 1.15014 1.17256 1.18510 1.22736 1.24623 1.26897 1.30088 1.31514 1.33539 1.37278 1.39408 1.40737 1.43212 1.45678 1.48325 1.52767 1.55166 1.57230 1.60253 1.61503 1.64028 1.66674 1.69167 1.70603 1.72809 1.74591 1.75333 1.76806 1.78027 1.79702 1.80178 1.81228 1.84243 1.84450 1.86187 1.87001 1.87169 1.88664 1.89436 1.89762 1.90902 1.91031 1.91720 1.93727 1.94656 1.94802 1.95621 1.96243 1.96850 1.98389 1.99084 2.00633 2.01323 2.03396 2.04732 2.06349 2.07528 2.08026 2.10523 2.11834 2.14041 2.15340 2.17969 2.19181 2.20674 2.21783 2.22977 2.25866 2.27644 2.31634 2.32329 2.33447 2.33598 2.34499 2.37296 2.37890 2.40209 2.41890 2.43312 2.46764 2.46826 2.51120 2.51680 2.52774 2.59746 2.61312 2.63046 2.64450 2.64734 2.67988 2.73748 2.78732 2.79745 2.81475 2.82550 2.86870 2.88454 2.90184 2.91992 2.92704 2.94159 2.96179 2.97163 2.97966 3.00461 3.02102 3.03414 3.04333 3.06850 3.11112 3.12610 3.16902 3.17959 3.21492 3.28144 3.30287 3.47963 3.59334 -2.0648 -0.1084 0.4210 2.1100 -79.0748 -70.0254 -72.8331 -0.3343 3.1473 1.9915 -5.0970 3.9524 1.1447 -0.3343 3.1473 1.9915 -16.8270 -0.6553 -1.9520 13.3509 -3.1304 9.4111 0.8521 1.2524 -3.9100 2.1088 -2824.2063 -614.2939 -215.8949 -9.5214 33.2176 7.5295 5.2986 0.4444 3.3826 -506.4590 -471.4998 -134.5548 10.0052 -2.4349 -2.3321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8076,-.0459,-.1914;-1.5049,1.2887,.0923;-2.99,1.2433,-.3649;-3.4483,-.1612,-.581;-3.0287,-1.1535,.4494;-1.4798,-1.1697,.6181;-.9889,-.2729,-1.2615;-1.4406,1.506,1.1729;-.9839,2.11,-.422;-3.1257,1.8353,-1.2829;-3.6186,1.7326,.4068;-3.9229,-.4692,-1.5192;-3.4852,-.8743,1.4194;-3.4041,-2.1594,.2137;-1.0774,-2.142,.2978;-1.2033,-1.0559,1.6799;.6978,-.0366,-.0249;1.3953,1.0536,.4676;1.4409,-1.1615,-.3964;2.8852,1.1576,.3329;.8814,1.9283,.8823;.9818,-2.0204,-.853;3.3477,1.2727,1.3409;3.1333,2.0789,-.2228;2.9065,-1.1586,-.0942;3.0746,-1.44,.9701;3.4511,-1.8888,-.7099;3.479,.0989,-.3638; 0.000000 1.532233 0.000000 2.540637 1.554602 0.000000 2.671732 2.516424 1.493068 0.000000 2.563305 2.900644 2.531622 1.490758 0.000000 1.539531 2.514097 3.011535 2.515867 1.558079 0.000000 1.108792 2.130136 2.665871 2.554216 2.804131 2.139647 0.000000 2.161080 1.104088 2.198782 3.144256 3.180901 2.732841 3.048693 0.000000 2.175369 1.100236 2.186056 3.355115 3.948532 3.476255 2.526462 1.765574 0.000000 3.178660 2.194853 1.100731 2.140715 3.455872 3.918256 3.001803 2.996567 2.324668 0.000000 3.379733 2.182662 1.109096 2.142649 2.946041 3.611403 3.704091 2.319983 2.787672 1.763104 0.000000 3.412818 3.396201 2.266103 1.095628 2.267877 3.320751 2.951842 4.160605 4.061270 2.449867 2.941009 0.000000 3.232747 3.218934 2.813049 2.124001 1.107840 2.179662 3.712196 3.147527 4.307387 3.843646 2.799818 2.998502 0.000000 3.372429 3.938487 3.476324 2.150905 1.099316 2.201403 3.401262 4.267420 4.948742 4.274936 3.902686 2.475661 1.764068 0.000000 2.169300 3.463340 3.944307 3.212012 2.192664 1.100017 2.435715 3.769027 4.313557 4.744816 4.634908 3.767868 2.943297 2.328371 0.000000 2.162993 2.847524 3.558064 3.309375 2.203558 1.103107 3.051358 2.622287 3.806475 4.564320 3.902601 4.239668 2.303918 2.865558 1.762351 0.000000 1.514660 2.573344 3.918412 4.185092 3.919066 2.537604 2.104787 2.896057 2.755775 4.439211 4.684915 4.875602 4.503950 4.624874 2.772727 2.749434 0.000000 2.548761 2.933804 4.467684 5.102535 4.944049 3.637649 3.230144 2.957137 2.751041 4.910744 5.060118 5.877931 5.333194 5.781306 4.044173 3.559895 1.384810 0.000000 2.518441 3.862624 5.041532 4.993901 4.548927 3.091944 2.728042 4.228598 4.072280 5.533639 5.883868 5.523677 5.257999 4.984271 2.790178 3.363628 1.398381 2.378057 0.000000 3.919171 4.398565 5.917081 6.533520 6.350452 4.954890 4.426821 4.420317 4.055474 6.261084 6.529603 7.240630 6.774302 7.111443 5.156595 4.840417 2.517669 1.499508 2.827680 0.000000 2.811235 2.593707 4.124613 5.025256 4.997350 3.904208 3.597086 2.377904 2.283330 4.555650 4.529326 5.881883 5.216371 5.960095 4.554789 3.726612 2.172033 1.096015 3.390420 2.216080 0.000000 2.745590 4.245819 5.163775 4.812038 4.304796 2.991210 2.665359 4.733642 4.594579 5.650000 6.069218 5.187076 5.141142 4.515893 2.361999 3.481447 2.168354 3.371156 1.075711 3.889622 4.314378 0.000000 4.620985 5.010650 6.563329 7.206610 6.880375 5.458303 5.288447 4.796913 4.751005 7.007616 7.043739 8.004786 7.162745 7.657555 5.685951 5.123382 3.256023 2.150003 3.546738 1.115063 2.592853 4.610424 0.000000 4.477310 4.715502 6.181656 6.961548 6.990693 5.704498 4.858212 4.816268 4.122128 6.352837 6.790044 7.613367 7.431205 7.803341 5.984712 5.679180 3.232051 2.132640 3.659830 1.104144 2.512934 4.672339 1.772320 0.000000 3.878451 5.048193 6.372693 6.450985 5.960043 4.443841 4.161896 5.253841 5.091851 6.838459 7.154554 7.010502 6.574680 6.396968 4.122160 4.477584 2.478281 2.737366 1.496410 2.355339 3.818873 2.241274 2.857557 3.247985 0.000000 4.285358 5.402565 6.764739 6.825626 6.132157 4.576028 4.780603 5.395077 5.568870 7.365313 7.428477 7.490287 6.599512 6.562337 4.264253 4.353394 2.933997 3.048054 2.147921 2.681303 4.020388 2.835607 2.751543 3.716051 1.113613 0.000000 4.669234 5.941510 7.170536 7.113536 6.623577 5.156999 4.757000 6.244840 5.978558 7.579708 8.021377 7.552892 7.326355 6.922451 4.646097 5.297938 3.388250 3.777642 2.160558 3.269328 4.869204 2.476971 3.769903 4.010173 1.099482 1.779161 0.000000 4.292541 5.144201 6.569464 6.935575 6.676812 5.211886 4.572345 5.342670 4.895514 6.890772 7.323915 7.513071 7.254505 7.267160 5.120546 5.237800 2.805046 2.438136 2.396526 1.399649 3.412841 3.311647 2.074004 2.014959 1.407709 2.076279 2.017808 0.000000 2.3427735 0.4943113 0.4351976 Grimme-D2 -0.0203418353 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 0 forward 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4813,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5131,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5048;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0583,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1365,-.0844,-.3384;-1.5089,1.3516,.0744;-3.0002,1.3081,-.2998;-2.9802,-.1665,-.6361;-3.0121,-1.1652,.5068;-1.4814,-1.2289,.6354;-.7866,-.2812,-1.3585;-1.322,1.5132,1.148;-.9196,2.0969,-.4783;-3.2294,1.9285,-1.1776;-3.7011,1.5867,.5047;-3.3377,-.4934,-1.6197;-3.5215,-.774,1.4029;-3.4822,-2.124,.2473;-1.063,-2.1744,.2618;-1.0714,-1.0642,1.6447;.8387,-.0582,-.0114;1.4501,1.0202,.5375;1.4965,-1.1569,-.4591;2.9175,1.2063,.2071;1.0044,1.6693,1.2944;1.116,-1.825,-1.2383;3.4262,1.4673,1.16;3.0973,2.0418,-.491;2.9364,-1.1739,-.0231;3.0277,-1.3547,1.0664;3.5257,-1.9359,-.5506;3.5147,.0763,-.372; 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 -0.0203438709 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2071,-.0847,-.3355;-1.5527,1.3548,.0862;-3.0443,1.3114,-.2879;-3.0095,-.1647,-.6252;-3.0558,-1.1642,.5194;-1.5246,-1.2281,.6479;-.8015,-.276,-1.3377;-1.3638,1.5157,1.1596;-.9614,2.0981,-.4673;-3.2732,1.9308,-1.1665;-3.7472,1.5893,.515;-3.3805,-.4906,-1.6053;-3.5672,-.7729,1.4142;-3.5264,-2.1225,.2588;-1.1059,-2.1726,.2724;-1.1118,-1.0638,1.6563;.8093,-.0567,.0019;1.4044,1.0222,.5483;1.4512,-1.1555,-.448;2.8739,1.209,.2156;.965,1.6597,1.3183;1.0758,-1.8142,-1.2377;3.3768,1.4673,1.1719;3.0585,2.0435,-.4816;2.8924,-1.1728,-.0105;2.985,-1.353,1.0785;3.4807,-1.9341,-.5402;3.4705,.0779,-.361; 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 -0.0203463346 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2335,-.0866,-.3433;-1.5527,1.3561,.0871;-3.0447,1.3129,-.287;-2.996,-.1645,-.6253;-3.0558,-1.1648,.5209;-1.524,-1.2287,.6493;-.7749,-.2719,-1.3254;-1.362,1.5165,1.1602;-.9597,2.0972,-.4673;-3.2734,1.9314,-1.1664;-3.7495,1.59,.5144;-3.3794,-.4896,-1.6019;-3.5689,-.7734,1.4145;-3.5268,-2.1227,.2593;-1.105,-2.1725,.272;-1.1085,-1.0648,1.6568;.8246,-.0569,.0042;1.4019,1.0223,.5481;1.4491,-1.1557,-.4478;2.8739,1.2101,.2128;.9701,1.6466,1.333;1.08,-1.8035,-1.2495;3.37,1.4653,1.1731;3.064,2.0435,-.4834;2.8921,-1.1733,-.0085;2.9861,-1.353,1.0797;3.479,-1.9339,-.5409;3.4699,.0778,-.3608; 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 -0.0203500307 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2596,-.0886,-.3511;-1.5526,1.3572,.088;-3.0454,1.3144,-.2861;-2.9834,-.1644,-.6257;-3.0559,-1.1653,.5224;-1.5233,-1.2292,.6506;-.7539,-.267,-1.3107;-1.3601,1.5167,1.1608;-.9581,2.096,-.4676;-3.2737,1.9321,-1.1663;-3.7516,1.5901,.5139;-3.3774,-.4886,-1.5988;-3.5705,-.7736,1.4147;-3.5272,-2.1228,.2595;-1.1043,-2.1723,.2716;-1.105,-1.0648,1.6567;.8411,-.0574,.0067;1.3995,1.0229,.5482;1.4471,-1.1561,-.4477;2.8739,1.2113,.2096;.9756,1.6312,1.3495;1.0847,-1.7906,-1.2628;3.3626,1.4633,1.1742;3.0699,2.0437,-.4854;2.8918,-1.174,-.0063;2.9873,-1.353,1.0814;3.4773,-1.9337,-.5413;3.4692,.0776,-.3607; 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 -0.0203537724 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2874,-.0907,-.3595;-1.5527,1.3584,.0892;-3.0462,1.3162,-.2851;-2.9707,-.1644,-.6265;-3.0562,-1.1659,.5241;-1.5226,-1.2297,.6519;-.7405,-.262,-1.297;-1.3582,1.5162,1.1616;-.957,2.0947,-.4679;-3.2743,1.9332,-1.1659;-3.7542,1.5897,.5136;-3.3748,-.4878,-1.5961;-3.5722,-.7734,1.4149;-3.528,-2.1227,.2596;-1.1038,-2.1724,.2718;-1.1013,-1.0632,1.6561;.8562,-.058,.0094;1.3992,1.025,.5492;1.4471,-1.1578,-.4485;2.874,1.2127,.2069;.9784,1.6193,1.3619;1.0876,-1.7803,-1.2731;3.3587,1.4624,1.174;3.0733,2.0445,-.4873;2.8918,-1.1749,-.0045;2.9876,-1.3534,1.0831;3.4772,-1.9338,-.5405;3.4683,.0773,-.3604; 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 -0.0203557967 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3152,-.0929,-.3679;-1.5531,1.3593,.0904;-3.0475,1.318,-.2842;-2.9592,-.1643,-.6274;-3.0568,-1.1665,.5258;-1.522,-1.2299,.6531;-.7295,-.2569,-1.2826;-1.3563,1.515,1.1625;-.9558,2.0929,-.4682;-3.2754,1.9347,-1.1654;-3.7575,1.5888,.5134;-3.3709,-.4874,-1.5938;-3.5742,-.7728,1.4152;-3.5291,-2.1226,.26;-1.1032,-2.1725,.2725;-1.0971,-1.0601,1.655;.8716,-.0587,.0123;1.3995,1.0276,.5506;1.4479,-1.16,-.4496;2.8743,1.2143,.2043;.9817,1.6067,1.3758;1.091,-1.7692,-1.2851;3.3554,1.4621,1.1733;3.0769,2.0452,-.4899;2.8922,-1.1759,-.0026;2.9877,-1.3538,1.085;3.4781,-1.934,-.5391;3.4674,.0768,-.3602; 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 -0.0203575852 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.343,-.0952,-.3765;-1.554,1.36,.0917;-3.0494,1.3201,-.2833;-2.9489,-.1641,-.6286;-3.0578,-1.1671,.5276;-1.5216,-1.2299,.6539;-.7274,-.2524,-1.2714;-1.3548,1.5127,1.1635;-.9549,2.0908,-.4683;-3.277,1.9369,-1.1645;-3.761,1.5875,.5135;-3.3665,-.4874,-1.5927;-3.5762,-.7719,1.4154;-3.5307,-2.1225,.2605;-1.1026,-2.1725,.2737;-1.0931,-1.0553,1.6532;.8881,-.0595,.0156;1.4006,1.0304,.5527;1.4494,-1.1625,-.451;2.875,1.2162,.2017;.9848,1.5965,1.3872;1.0945,-1.7594,-1.2956;3.3545,1.4629,1.1717;3.0798,2.0457,-.4929;2.8932,-1.1773,-.0007;2.9874,-1.3543,1.0868;3.4804,-1.9344,-.537;3.4664,.0764,-.3599; 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 -0.0203529778 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.369,-.0973,-.3846;-1.5557,1.36,.0928;-3.0523,1.3224,-.2826;-2.9426,-.164,-.63;-3.0596,-1.1675,.5297;-1.5217,-1.2294,.6543;-.7256,-.2474,-1.2603;-1.3534,1.5088,1.1645;-.9541,2.0877,-.4684;-3.2799,1.9401,-1.1632;-3.7663,1.5857,.5134;-3.3609,-.4881,-1.5924;-3.5791,-.7704,1.4158;-3.5333,-2.1225,.262;-1.1018,-2.1724,.276;-1.0881,-1.0471,1.65;.906,-.0606,.0194;1.4028,1.0338,.5554;1.4521,-1.1657,-.4529;2.8763,1.2186,.1987;.9902,1.5814,1.4051;1.1006,-1.7444,-1.3121;3.3539,1.4652,1.1691;3.0841,2.0458,-.4982;2.8949,-1.1791,.0015;2.9871,-1.3548,1.0895;3.4845,-1.9351,-.5335;3.4655,.0757,-.3597; 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 -0.0203467209 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3933,-.0994,-.3931;-1.5586,1.3593,.0942;-3.0564,1.3249,-.2813;-2.94,-.1635,-.6315;-3.0621,-1.168,.5314;-1.5227,-1.2285,.6536;-.7475,-.2475,-1.2638;-1.3548,1.5029,1.166;-.9554,2.0859,-.4664;-3.2836,1.9441,-1.1609;-3.7703,1.5847,.5153;-3.3609,-.4886,-1.5942;-3.5809,-.7691,1.4167;-3.5361,-2.1228,.2637;-1.1015,-2.1722,.2787;-1.0874,-1.0381,1.6465;.926,-.0621,.0239;1.4065,1.0368,.5596;1.4563,-1.1688,-.4555;2.879,1.2214,.1961;.9922,1.5816,1.4067;1.1038,-1.7408,-1.3162;3.3616,1.4704,1.164;3.0833,2.046,-.5033;2.8981,-1.1813,.0036;2.9865,-1.3556,1.0913;3.4918,-1.9357,-.5294;3.4653,.0751,-.3592; 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 -0.0203169208 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4052,-.1008,-.398;-1.5629,1.357,.0938;-3.0624,1.3267,-.2814;-2.9485,-.1634,-.633;-3.0663,-1.1678,.5333;-1.5249,-1.2262,.6521;-.7425,-.2415,-1.2563;-1.3557,1.4914,1.1668;-.956,2.0812,-.465;-3.2917,1.9511,-1.1574;-3.7803,1.5826,.515;-3.3609,-.4903,-1.5953;-3.5866,-.7667,1.4179;-3.5424,-2.1229,.2689;-1.1008,-2.1719,.2855;-1.0816,-1.0186,1.6389;.9417,-.0638,.0285;1.4117,1.0399,.5635;1.4618,-1.1722,-.4576;2.8822,1.2247,.1921;1.0059,1.5534,1.4418;1.1193,-1.7097,-1.3505;3.3662,1.4799,1.1559;3.09,2.043,-.5172;2.9022,-1.1836,.0066;2.9866,-1.3558,1.0964;3.5031,-1.937,-.5201;3.4658,.074,-.3589; 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 -0.0202862309 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4208,-.1023,-.4057;-1.5693,1.3542,.0941;-3.07,1.3285,-.2799;-2.9568,-.1628,-.6345;-3.0714,-1.1671,.5349;-1.5287,-1.2233,.6498;-.7499,-.2436,-1.2646;-1.3614,1.4852,1.1669;-.9623,2.0813,-.4616;-3.2968,1.9532,-1.1559;-3.784,1.5851,.5179;-3.3806,-.4899,-1.5948;-3.5885,-.7663,1.4206;-3.5451,-2.1235,.2721;-1.1038,-2.1708,.2887;-1.0869,-1.0112,1.6355;.9598,-.0658,.0342;1.4192,1.0398,.5706;1.4696,-1.1731,-.4613;2.8876,1.2277,.1887;1.0114,1.5573,1.4377;1.126,-1.7078,-1.3487;3.379,1.4895,1.1478;3.0851,2.0414,-.526;2.9087,-1.1856,.009;2.9871,-1.3555,1.0982;3.512,-1.9381,-.5158;3.4689,.0731,-.3584; 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 -0.0202455963 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4298,-.1032,-.4125;-1.5768,1.3514,.0931;-3.0782,1.3298,-.2784;-2.9686,-.1621,-.6346;-3.0774,-1.1663,.5364;-1.5342,-1.2206,.6464;-.7828,-.247,-1.2774;-1.368,1.4746,1.1667;-.9695,2.0816,-.4581;-3.3045,1.9555,-1.154;-3.7912,1.5878,.5203;-3.3974,-.4886,-1.5923;-3.5929,-.7663,1.4236;-3.5503,-2.1236,.2751;-1.1083,-2.1696,.2909;-1.091,-1.0004,1.6298;.9731,-.0682,.0393;1.428,1.0395,.5762;1.4784,-1.1741,-.4623;2.8937,1.2302,.1853;1.0213,1.5535,1.4499;1.1372,-1.6979,-1.3597;3.3934,1.5016,1.1374;3.0822,2.0386,-.5386;2.9165,-1.1871,.0112;2.9912,-1.3558,1.1008;3.5235,-1.9388,-.5107;3.4745,.0725,-.3577; 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 -0.0202018120 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4436,-.1044,-.4203;-1.5839,1.3489,.0914;-3.0867,1.3307,-.2768;-2.9799,-.1614,-.634;-3.0839,-1.1651,.5382;-1.5397,-1.2183,.6429;-.7714,-.2463,-1.2822;-1.3731,1.4657,1.1655;-.9769,2.0821,-.4562;-3.3123,1.9564,-1.1526;-3.7979,1.5912,.5225;-3.4151,-.4873,-1.5887;-3.5974,-.7668,1.4272;-3.5558,-2.1231,.2779;-1.1145,-2.1691,.2917;-1.0939,-.9926,1.6241;.984,-.0698,.0454;1.4371,1.0376,.5823;1.4871,-1.1739,-.4634;2.9,1.232,.1815;1.0321,1.5515,1.4537;1.1479,-1.6907,-1.3632;3.4046,1.5122,1.1281;3.0805,2.0353,-.55;2.925,-1.1879,.0127;2.9977,-1.3562,1.1025;3.5332,-1.9392,-.508;3.4816,.072,-.357; 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 -0.0201553640 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.452,-.105,-.4264;-1.5918,1.3466,.0895;-3.0956,1.3315,-.2751;-2.9926,-.1608,-.6339;-3.0908,-1.1639,.5399;-1.5463,-1.2162,.639;-.7942,-.248,-1.289;-1.3784,1.4584,1.1635;-.9848,2.0818,-.4558;-3.3212,1.9574,-1.1507;-3.8054,1.5936,.5252;-3.4377,-.486,-1.5849;-3.6024,-.7663,1.4304;-3.5623,-2.1225,.2809;-1.1217,-2.1686,.291;-1.0974,-.9862,1.6175;.9934,-.0723,.0506;1.447,1.0357,.588;1.4967,-1.1732,-.4633;2.9067,1.2338,.1776;1.0434,1.5493,1.4621;1.1581,-1.6847,-1.3668;3.4164,1.5225,1.1188;3.0791,2.0324,-.5608;2.9342,-1.1886,.0141;3.0055,-1.3567,1.1039;3.5435,-1.9394,-.506;3.4897,.0717,-.3561; 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 -0.0201091588 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4647,-.1059,-.4333;-1.5996,1.3447,.0871;-3.1046,1.3323,-.2732;-3.0046,-.16,-.633;-3.098,-1.1627,.5417;-1.5529,-1.2146,.635;-.7989,-.2487,-1.2944;-1.3832,1.4526,1.161;-.9929,2.0815,-.4566;-3.3303,1.9585,-1.1486;-3.8117,1.5957,.5288;-3.4508,-.485,-1.5824;-3.6065,-.7656,1.434;-3.5692,-2.1217,.284;-1.1291,-2.1681,.2891;-1.1012,-.9815,1.6116;1.0019,-.0738,.0565;1.4568,1.0332,.5933;1.506,-1.1726,-.4628;2.9137,1.235,.1742;1.0545,1.5492,1.4657;1.167,-1.6813,-1.3677;3.428,1.5314,1.1103;3.0775,2.0301,-.5698;2.944,-1.1889,.0149;3.0137,-1.3572,1.1046;3.5534,-1.9395,-.5052;3.4989,.0716,-.3554; 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 -0.0200568275 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4746,-.1065,-.4388;-1.6075,1.343,.0845;-3.1138,1.3329,-.2714;-3.0168,-.1594,-.6328;-3.1056,-1.1614,.5433;-1.5601,-1.2133,.6309;-.8099,-.2492,-1.2991;-1.3878,1.4477,1.1581;-1.0018,2.0811,-.4585;-3.3407,1.9598,-1.146;-3.8188,1.5972,.5324;-3.4751,-.4835,-1.5785;-3.6114,-.7643,1.4373;-3.5773,-2.1207,.2875;-1.1376,-2.1679,.2864;-1.105,-.9778,1.6054;1.0096,-.0762,.0617;1.467,1.0312,.5985;1.5157,-1.1716,-.4618;2.9209,1.2362,.1707;1.0671,1.5471,1.4732;1.176,-1.6788,-1.367;3.4392,1.5403,1.1019;3.0774,2.0272,-.5792;2.954,-1.1891,.0155;3.0237,-1.358,1.1051;3.5635,-1.9394,-.5051;3.5083,.0716,-.3547; 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 -0.0200063315 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4855,-.1072,-.4448;-1.6155,1.3416,.0816;-3.1232,1.3336,-.2693;-3.029,-.1586,-.6318;-3.1135,-1.1602,.5449;-1.5675,-1.2125,.6267;-.8201,-.2504,-1.3051;-1.3923,1.4433,1.1549;-1.0112,2.081,-.4612;-3.3517,1.961,-1.1432;-3.8253,1.5984,.5366;-3.4852,-.4824,-1.5763;-3.6159,-.7628,1.4406;-3.5861,-2.1195,.2909;-1.1465,-2.1681,.2831;-1.1093,-.9748,1.5992;1.0173,-.0775,.0674;1.477,1.0285,.6034;1.5252,-1.171,-.4605;2.9282,1.2372,.1676;1.0791,1.5472,1.4761;1.1851,-1.6766,-1.3671;3.4512,1.5492,1.0936;3.0764,2.0246,-.5879;2.9642,-1.1892,.0159;3.0342,-1.3588,1.1053;3.5737,-1.9391,-.5054;3.5181,.0717,-.3541; 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 -0.0199501198 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4962,-.1077,-.4498;-1.6233,1.3405,.0787;-3.1322,1.3341,-.2674;-3.04,-.1581,-.6318;-3.1213,-1.1588,.5463;-1.5751,-1.2119,.6227;-.8314,-.2513,-1.3104;-1.3963,1.4405,1.1512;-1.0208,2.0809,-.4649;-3.3629,1.9623,-1.1401;-3.8319,1.599,.5408;-3.5118,-.4807,-1.5721;-3.6207,-.7609,1.4435;-3.5952,-2.1181,.2945;-1.156,-2.1684,.279;-1.1135,-.9734,1.5933;1.0249,-.0798,.0724;1.4871,1.0268,.608;1.5347,-1.1701,-.4587;2.9355,1.2383,.1645;1.0925,1.5431,1.4857;1.1936,-1.6756,-1.364;3.4621,1.5573,1.0856;3.0768,2.0218,-.5963;2.9745,-1.1892,.0161;3.0456,-1.3599,1.1052;3.5834,-1.9386,-.5066;3.5278,.0719,-.3535; 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 -0.0198974116 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5058,-.1084,-.4551;-1.6312,1.3394,.0752;-3.1417,1.3348,-.2652;-3.053,-.1571,-.6304;-3.1295,-1.1577,.5478;-1.5828,-1.2116,.6184;-.8427,-.253,-1.317;-1.4,1.4375,1.1473;-1.0302,2.0804,-.4692;-3.3749,1.9638,-1.1367;-3.8381,1.5997,.5457;-3.5182,-.4796,-1.5704;-3.6252,-.7592,1.4468;-3.6049,-2.1168,.298;-1.1656,-2.169,.2747;-1.1178,-.972,1.5872;1.0325,-.0809,.078;1.4971,1.0243,.6127;1.544,-1.17,-.4568;2.9429,1.2393,.1616;1.1043,1.5444,1.4862;1.2025,-1.6733,-1.3648;3.4738,1.5657,1.0778;3.0764,2.0193,-.6043;2.9849,-1.1893,.0163;3.0572,-1.361,1.1051;3.5935,-1.938,-.5078;3.5375,.0721,-.3529; 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 -0.0198380066 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5174,-.109,-.4596;-1.6389,1.3387,.072;-3.1507,1.3352,-.2631;-3.0626,-.1566,-.6305;-3.1375,-1.1563,.5491;-1.5907,-1.2116,.6145;-.8516,-.2541,-1.3203;-1.4036,1.4363,1.143;-1.0397,2.0797,-.4744;-3.3872,1.9653,-1.1329;-3.8443,1.5995,.5506;-3.5449,-.4778,-1.5664;-3.6302,-.7568,1.4494;-3.6149,-2.115,.3017;-1.1763,-2.1696,.2695;-1.1224,-.9725,1.5816;1.0399,-.0831,.0827;1.507,1.0228,.6167;1.5532,-1.169,-.4546;2.9502,1.2403,.1587;1.1189,1.5381,1.4988;1.2109,-1.6737,-1.359;3.4844,1.5734,1.0702;3.0774,2.0165,-.6119;2.9954,-1.1891,.0163;3.0696,-1.3623,1.1047;3.603,-1.9372,-.5098;3.5473,.0724,-.3524; 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 -0.0197826828 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.526,-.1096,-.4641;-1.6466,1.3378,.0683;-3.1599,1.3358,-.2609;-3.0762,-.1557,-.6294;-3.1459,-1.1552,.5504;-1.5988,-1.2117,.6102;-.8621,-.2555,-1.3255;-1.4066,1.4351,1.1385;-1.0489,2.0788,-.48;-3.3992,1.967,-1.1292;-3.8501,1.5997,.5558;-3.5537,-.4764,-1.5644;-3.6348,-.7548,1.4523;-3.6249,-2.1136,.305;-1.1863,-2.1705,.2645;-1.1269,-.9727,1.5758;1.0477,-.0842,.088;1.5172,1.0204,.6215;1.5625,-1.1693,-.4522;2.9576,1.2413,.1561;1.1302,1.5401,1.4975;1.2191,-1.6713,-1.3607;3.4955,1.5808,1.0631;3.0777,2.0146,-.6189;3.0058,-1.1891,.0162;3.0815,-1.3634,1.1044;3.6127,-1.9365,-.5117;3.5568,.073,-.3521; 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 -0.0197229705 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5382,-.1104,-.4688;-1.6543,1.3372,.0649;-3.169,1.3365,-.2585;-3.0852,-.1549,-.629;-3.1545,-1.154,.5516;-1.6072,-1.212,.6065;-.8744,-.2574,-1.3303;-1.41,1.4339,1.1341;-1.0585,2.078,-.4856;-3.4119,1.9688,-1.125;-3.8559,1.5994,.5612;-3.5716,-.4748,-1.5619;-3.64,-.7525,1.4548;-3.6357,-2.1119,.3083;-1.1973,-2.1715,.2597;-1.1322,-.973,1.5704;1.0556,-.0862,.0928;1.5271,1.0192,.625;1.5717,-1.1685,-.4501;2.9651,1.2423,.1536;1.1439,1.5352,1.5089;1.2265,-1.6742,-1.3522;3.5064,1.5881,1.056;3.0788,2.012,-.6258;3.0163,-1.1889,.016;3.094,-1.3646,1.1038;3.6225,-1.9356,-.5137;3.5666,.0734,-.3518; 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 -0.0196635346 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5472,-.111,-.4726;-1.6617,1.3365,.0611;-3.1779,1.3369,-.2564;-3.0986,-.1542,-.6284;-3.1629,-1.1529,.5526;-1.6153,-1.2123,.6025;-.8851,-.2589,-1.3353;-1.4125,1.4337,1.1292;-1.0678,2.0771,-.4919;-3.4235,1.9705,-1.1212;-3.8614,1.5994,.5663;-3.5895,-.4729,-1.559;-3.6451,-.7507,1.4573;-3.6454,-2.1106,.3114;-1.2075,-2.1723,.2545;-1.137,-.9743,1.565;1.064,-.0874,.0982;1.5373,1.0172,.6296;1.581,-1.1691,-.447;2.9726,1.2433,.1512;1.155,1.5374,1.5072;1.235,-1.67,-1.3564;3.5165,1.5939,1.0499;3.0804,2.0106,-.6313;3.0268,-1.1888,.0159;3.1065,-1.3656,1.1033;3.6319,-1.9347,-.5161;3.5759,.0741,-.3519; 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 -0.0196038443 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5586,-.1121,-.4775;-1.6692,1.3357,.0574;-3.187,1.3378,-.2539;-3.1087,-.1531,-.6272;-3.1718,-1.152,.5538;-1.624,-1.2128,.5985;-.8965,-.2611,-1.3406;-1.4153,1.4324,1.1245;-1.0774,2.076,-.4982;-3.4363,1.9724,-1.1169;-3.8668,1.5996,.5721;-3.5978,-.4712,-1.5572;-3.6506,-.7491,1.46;-3.6564,-2.1091,.3141;-1.2188,-2.1737,.2498;-1.1423,-.9744,1.5594;1.072,-.0893,.103;1.5471,1.0163,.6328;1.5902,-1.1684,-.445;2.9803,1.2443,.149;1.1685,1.5322,1.5192;1.2414,-1.676,-1.3431;3.5275,1.6006,1.0437;3.0825,2.0085,-.6376;3.0373,-1.1885,.0155;3.1192,-1.3667,1.1026;3.6418,-1.9337,-.5181;3.5854,.0746,-.3517; 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 -0.0195405816 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5686,-.1125,-.4809;-1.6766,1.3352,.0536;-3.1955,1.3381,-.2517;-3.1195,-.1526,-.6274;-3.1801,-1.1508,.5546;-1.6324,-1.2133,.5949;-.9076,-.2625,-1.3446;-1.4179,1.4329,1.1193;-1.0871,2.075,-.5052;-3.4487,1.9742,-1.1125;-3.872,1.5987,.5776;-3.6237,-.469,-1.5536;-3.6562,-.7469,1.4619;-3.6668,-2.1074,.317;-1.2297,-2.1745,.2444;-1.1477,-.9762,1.5543;1.0798,-.0903,.1086;1.5573,1.0142,.6372;1.5992,-1.1692,-.4411;2.9878,1.2451,.1467;1.1812,1.5342,1.5178;1.2508,-1.6695,-1.351;3.5379,1.6062,1.0374;3.0839,2.0069,-.6427;3.0478,-1.1883,.0153;3.133,-1.3675,1.1019;3.6513,-1.9325,-.5209;3.5945,.0755,-.3522; 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 -0.0194805656 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.578,-.1137,-.4853;-1.6836,1.3343,.0497;-3.2042,1.339,-.2492;-3.1327,-.1514,-.6258;-3.189,-1.15,.5555;-1.6409,-1.214,.5909;-.9193,-.2648,-1.3506;-1.4199,1.4323,1.1143;-1.0958,2.0735,-.5118;-3.4605,1.9763,-1.1082;-3.8766,1.5992,.5835;-3.6293,-.467,-1.552;-3.6616,-.7458,1.4645;-3.6771,-2.1062,.3193;-1.2404,-2.176,.2398;-1.153,-.9772,1.549;1.088,-.0923,.113;1.5671,1.0136,.6404;1.6086,-1.1686,-.4391;2.9955,1.2461,.1449;1.1933,1.5312,1.5267;1.2569,-1.6759,-1.3371;3.548,1.6109,1.0324;3.0872,2.0058,-.6471;3.0582,-1.188,.0151;3.1453,-1.3682,1.1014;3.6608,-1.9316,-.5229;3.6036,.0761,-.3524; 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 -0.0203388280 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1532,-.0807,-.3194;-1.5524,1.3518,.0846;-3.0434,1.3082,-.2898;-3.0381,-.165,-.6252;-3.0558,-1.1628,.5162;-1.5254,-1.2264,.6449;-.859,-.283,-1.3574;-1.3675,1.514,1.1584;-.965,2.0992,-.4675;-3.2728,1.9296,-1.1667;-3.7422,1.5875,.5165;-3.3822,-.4928,-1.6121;-3.5632,-.7717,1.4136;-3.5253,-2.1221,.2577;-1.1074,-2.1727,.2732;-1.1184,-1.0613,1.655;.7808,-.0564,-.0027;1.4084,1.0217,.5486;1.4546,-1.1549,-.4483;2.8739,1.2069,.2204;.9565,1.6822,1.2925;1.069,-1.8324,-1.217;3.3882,1.4706,1.17;3.0488,2.0435,-.4785;2.893,-1.1718,-.0138;2.9832,-1.353,1.0764;3.4835,-1.9344,-.5391;3.4715,.0781,-.3612; 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 -0.0203356949 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.126,-.0788,-.3112;-1.5521,1.3502,.0838;-3.043,1.3063,-.2908;-3.053,-.1652,-.6253;-3.0557,-1.1619,.5144;-1.5256,-1.2254,.6433;-.8883,-.2857,-1.3641;-1.3694,1.5132,1.1578;-.9669,2.0997,-.4676;-3.2726,1.9291,-1.1667;-3.7393,1.5866,.5173;-3.3832,-.4939,-1.6155;-3.5609,-.7711,1.4133;-3.5244,-2.1219,.2572;-1.1082,-2.1728,.2737;-1.1217,-1.0601,1.6544;.7675,-.0563,-.005;1.41,1.0213,.5487;1.4558,-1.1545,-.4484;2.8739,1.2059,.2226;.9528,1.6925,1.2802;1.0661,-1.8407,-1.2072;3.3931,1.472,1.1691;3.0442,2.0435,-.4771;2.8932,-1.1712,-.0153;2.9824,-1.353,1.0754;3.4845,-1.9345,-.5387;3.472,.0782,-.3613; 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 -0.0203320889 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0987,-.0768,-.3031;-1.5515,1.3484,.0831;-3.0424,1.3042,-.2919;-3.0687,-.1654,-.6256;-3.0556,-1.1608,.5125;-1.5255,-1.2243,.6417;-.9165,-.2876,-1.3665;-1.3715,1.513,1.1574;-.9689,2.1005,-.4677;-3.2721,1.9285,-1.1667;-3.7359,1.5859,.5184;-3.3848,-.495,-1.6189;-3.5584,-.7707,1.4131;-3.5232,-2.1217,.2567;-1.1089,-2.173,.2743;-1.1251,-1.0593,1.6542;.7549,-.0562,-.0074;1.411,1.0206,.5487;1.4566,-1.1538,-.4485;2.8739,1.2049,.2246;.9497,1.7022,1.268;1.0636,-1.8486,-1.1976;3.3973,1.4732,1.1683;3.0397,2.0434,-.4756;2.8935,-1.1706,-.0166;2.9817,-1.353,1.0744;3.4851,-1.9346,-.5386;3.4725,.0783,-.3614; 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 -0.0203277693 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0714,-.0749,-.2948;-1.5506,1.3465,.0825;-3.0418,1.3019,-.2931;-3.0848,-.1656,-.6259;-3.0554,-1.1596,.5103;-1.5252,-1.2229,.6401;-.9426,-.2887,-1.3657;-1.3738,1.5133,1.157;-.971,2.1015,-.4676;-3.2714,1.9281,-1.1666;-3.7321,1.5856,.5195;-3.3869,-.4962,-1.6224;-3.5556,-.7704,1.413;-3.5215,-2.1217,.2565;-1.1097,-2.1731,.275;-1.1288,-1.0591,1.6544;.7427,-.0561,-.0098;1.4116,1.0197,.5486;1.457,-1.153,-.4485;2.8739,1.2037,.2266;.9468,1.7119,1.2556;1.0613,-1.8566,-1.1878;3.4009,1.4743,1.1677;3.0351,2.0431,-.474;2.8936,-1.1699,-.0179;2.981,-1.3529,1.0733;3.4854,-1.9347,-.5386;3.473,.0785,-.3614; 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 -0.0203231798 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0442,-.0729,-.2864;-1.5494,1.3444,.0821;-3.041,1.2993,-.2944;-3.1015,-.1659,-.6263;-3.055,-1.1582,.508;-1.5245,-1.2212,.6384;-.9659,-.2893,-1.3621;-1.3763,1.5144,1.1568;-.9733,2.1028,-.4674;-3.2705,1.9276,-1.1664;-3.7277,1.5855,.5206;-3.3896,-.4974,-1.626;-3.5526,-.7703,1.4129;-3.5194,-2.1218,.2564;-1.1105,-2.1733,.2759;-1.1327,-1.0597,1.6551;.731,-.0559,-.0122;1.4116,1.0186,.5483;1.457,-1.152,-.4485;2.8739,1.2024,.2286;.9441,1.7217,1.2426;1.0591,-1.8646,-1.1777;3.404,1.4751,1.1672;3.0303,2.0428,-.4723;2.8937,-1.1691,-.0193;2.9803,-1.3529,1.0722;3.4852,-1.9347,-.539;3.4735,.0786,-.3615; 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 -0.0203188352 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0172,-.0709,-.2779;-1.5478,1.3421,.0817;-3.0399,1.2964,-.2958;-3.1187,-.1661,-.6268;-3.0544,-1.1566,.5054;-1.5234,-1.2194,.6369;-.986,-.2895,-1.3561;-1.379,1.5161,1.1566;-.9756,2.1043,-.467;-3.2692,1.9271,-1.1662;-3.7229,1.5856,.5217;-3.3927,-.4986,-1.6296;-3.5494,-.7702,1.4127;-3.5168,-2.122,.2565;-1.1113,-2.1734,.2768;-1.137,-1.061,1.6562;.7199,-.0557,-.0148;1.4112,1.0173,.5479;1.4565,-1.1508,-.4484;2.8737,1.2009,.2306;.9414,1.7316,1.2292;1.0569,-1.8729,-1.1672;3.4066,1.4756,1.1671;3.0255,2.0423,-.4704;2.8937,-1.1682,-.0206;2.9796,-1.3528,1.071;3.4846,-1.9346,-.5396;3.4741,.0788,-.3616; 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 -0.0203153352 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9907,-.0688,-.2693;-1.5458,1.3397,.0815;-3.0387,1.2932,-.2972;-3.1366,-.1664,-.6273;-3.0537,-1.1548,.5026;-1.522,-1.2174,.6354;-1.0027,-.2892,-1.3479;-1.382,1.5185,1.1565;-.9782,2.106,-.4665;-3.2676,1.9265,-1.1659;-3.7174,1.5859,.5228;-3.3961,-.4998,-1.6334;-3.5458,-.7702,1.4124;-3.5135,-2.1223,.2568;-1.112,-2.1734,.2777;-1.1417,-1.0631,1.6578;.7093,-.0555,-.0174;1.4103,1.0157,.5472;1.4557,-1.1494,-.4483;2.8735,1.1993,.2326;.9387,1.7416,1.215;1.0546,-1.8814,-1.1562;3.4086,1.4759,1.1672;3.0207,2.0418,-.4683;2.8935,-1.1671,-.0219;2.979,-1.3527,1.0697;3.4836,-1.9345,-.5406;3.4748,.0791,-.3617; 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 -0.0203132566 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9648,-.0667,-.2605;-1.5434,1.3371,.0814;-3.0371,1.2897,-.2988;-3.1552,-.1666,-.6278;-3.0528,-1.1529,.4995;-1.5202,-1.2151,.6339;-1.0155,-.2886,-1.3381;-1.3853,1.5216,1.1565;-.9808,2.1078,-.466;-3.2656,1.9259,-1.1656;-3.7113,1.5864,.5239;-3.3998,-.5011,-1.6371;-3.542,-.7702,1.4119;-3.5097,-2.1227,.2572;-1.1127,-2.1732,.2785;-1.1468,-1.0659,1.6598;.6996,-.0551,-.02;1.4089,1.014,.5464;1.4544,-1.148,-.4482;2.8731,1.1975,.2347;.9359,1.7518,1.2001;1.0522,-1.8901,-1.1447;3.4101,1.4758,1.1676;3.0157,2.0411,-.466;2.8931,-1.1658,-.0234;2.9785,-1.3525,1.0683;3.482,-1.9342,-.5419;3.4755,.0793,-.3617; 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 -0.0203131415 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9398,-.0645,-.2514;-1.5404,1.3342,.0815;-3.0353,1.2858,-.3006;-3.1748,-.1669,-.6283;-3.0515,-1.1508,.496;-1.5178,-1.2125,.6326;-1.0244,-.2877,-1.3271;-1.3887,1.5253,1.1565;-.9834,2.1096,-.4654;-3.2629,1.9251,-1.1654;-3.7045,1.587,.5248;-3.4037,-.5024,-1.6409;-3.5377,-.7703,1.4112;-3.505,-2.1233,.2578;-1.1132,-2.1728,.2791;-1.1524,-1.0693,1.6623;.6909,-.0546,-.0225;1.4071,1.0121,.5453;1.4528,-1.1465,-.4479;2.8724,1.1955,.2369;.9329,1.7621,1.184;1.0494,-1.8992,-1.1323;3.4108,1.4752,1.1686;3.0108,2.0404,-.4633;2.8926,-1.1644,-.025;2.9779,-1.3524,1.0666;3.48,-1.9338,-.5436;3.4763,.0797,-.3618; 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 -0.0203153557 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9161,-.0623,-.2422;-1.5368,1.3312,.0818;-3.033,1.2816,-.3025;-3.1955,-.1672,-.6288;-3.05,-1.1485,.4922;-1.5148,-1.2096,.6313;-1.0293,-.2867,-1.3152;-1.3923,1.5296,1.1567;-.9859,2.1113,-.4648;-3.2595,1.9241,-1.1652;-3.6968,1.5879,.5256;-3.4082,-.5036,-1.6448;-3.533,-.7705,1.4103;-3.4995,-2.124,.2585;-1.1133,-2.1719,.2796;-1.1583,-1.0734,1.6653;.6836,-.0539,-.0249;1.4049,1.01,.5438;1.4508,-1.145,-.4476;2.8715,1.1933,.2393;.9293,1.7727,1.1666;1.0459,-1.9086,-1.1189;3.4108,1.4741,1.17;3.0058,2.0396,-.46;2.8918,-1.1628,-.0267;2.9773,-1.3522,1.0648;3.4773,-1.9333,-.5458;3.4772,.08,-.3618; 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 -0.0203198780 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8943,-.0599,-.2328;-1.5326,1.3279,.0824;-3.0303,1.2769,-.3047;-3.2177,-.1675,-.6294;-3.0482,-1.1461,.4881;-1.5113,-1.2064,.6302;-1.0303,-.2855,-1.303;-1.3958,1.5341,1.1569;-.9881,2.1126,-.4642;-3.2552,1.9229,-1.1652;-3.6883,1.589,.5261;-3.4132,-.5049,-1.6486;-3.5278,-.7707,1.4091;-3.4929,-2.125,.2594;-1.113,-2.1705,.2796;-1.1645,-1.0779,1.6686;.6782,-.053,-.0269;1.4025,1.0081,.5421;1.4486,-1.1436,-.4473;2.8703,1.1908,.2418;.9252,1.7834,1.1476;1.0417,-1.9184,-1.1044;3.4099,1.4722,1.1722;3.0009,2.0389,-.4561;2.8906,-1.161,-.0287;2.9768,-1.3521,1.0626;3.4742,-1.9326,-.5486;3.4782,.0805,-.3618; 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 -0.0203263195 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8751,-.0574,-.2233;-1.5277,1.3243,.0833;-3.0269,1.2719,-.3071;-3.2413,-.1678,-.6298;-3.0459,-1.1436,.4835;-1.5072,-1.2028,.6292;-1.0281,-.2841,-1.2911;-1.3991,1.5388,1.1573;-.9898,2.1133,-.4637;-3.2497,1.9215,-1.1654;-3.6788,1.5907,.5262;-3.4192,-.5061,-1.6524;-3.522,-.7712,1.4077;-3.4852,-2.1263,.2604;-1.1118,-2.1684,.2792;-1.1708,-1.0826,1.6722;.6751,-.052,-.0284;1.3999,1.0064,.5399;1.4463,-1.1425,-.4468;2.8688,1.1881,.2447;.9202,1.7944,1.1268;1.0363,-1.9286,-1.0882;3.4079,1.4694,1.1754;2.9963,2.0383,-.4512;2.8893,-1.1592,-.0311;2.9762,-1.3523,1.06;3.4705,-1.9318,-.5522;3.4792,.081,-.3617; 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 -0.0203336725 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.859,-.0549,-.214;-1.5225,1.3206,.0844;-3.023,1.2666,-.3097;-3.2665,-.1681,-.6301;-3.0433,-1.1411,.4786;-1.5027,-1.1988,.6283;-1.0229,-.2826,-1.28;-1.4018,1.5433,1.1577;-.9905,2.113,-.4635;-3.2428,1.9197,-1.1662;-3.6687,1.5929,.5256;-3.4266,-.5072,-1.6557;-3.5159,-.7721,1.406;-3.4765,-2.1279,.2614;-1.1097,-2.1654,.2784;-1.1767,-1.0869,1.6756;.6745,-.0508,-.0292;1.3976,1.0053,.5372;1.4442,-1.1419,-.4462;2.867,1.1854,.248;.9145,1.8053,1.1046;1.0298,-1.939,-1.0708;3.4049,1.4653,1.1797;2.9927,2.0381,-.4451;2.8877,-1.1574,-.034;2.9757,-1.3529,1.0568;3.4666,-1.9306,-.5566;3.4801,.0817,-.3615; 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 -0.0203403088 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8461,-.0524,-.2051;-1.517,1.3166,.0858;-3.0186,1.2612,-.3127;-3.2926,-.1684,-.63;-3.0403,-1.1389,.4734;-1.4979,-1.1945,.6275;-1.0159,-.2809,-1.2704;-1.4037,1.5469,1.1583;-.9902,2.1116,-.4634;-3.2344,1.9174,-1.1679;-3.6583,1.5962,.5239;-3.4363,-.508,-1.6582;-3.5095,-.7736,1.4042;-3.4669,-2.13,.2622;-1.1065,-2.1615,.2773;-1.182,-1.0902,1.6787;.6759,-.0495,-.0293;1.3957,1.0053,.534;1.4424,-1.142,-.4455;2.8652,1.1827,.2517;.9084,1.8165,1.0812;1.022,-1.9497,-1.0519;3.4011,1.4598,1.1855;2.9908,2.0384,-.4374;2.8862,-1.1559,-.0375;2.9755,-1.3542,1.0529;3.463,-1.9293,-.5621;3.4807,.0825,-.3612; 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 -0.0203440385 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8359,-.0502,-.1971;-1.5116,1.3125,.0873;-3.0139,1.2559,-.316;-3.3194,-.1685,-.6293;-3.0374,-1.1373,.4682;-1.4933,-1.1899,.6267;-1.0084,-.279,-1.2627;-1.4048,1.5494,1.159;-.9888,2.109,-.4633;-3.2244,1.9144,-1.1708;-3.6482,1.6011,.5207;-3.4495,-.5085,-1.6594;-3.5033,-.7764,1.4025;-3.4569,-2.1325,.2626;-1.1022,-2.157,.2763;-1.1866,-1.0919,1.6811;.6786,-.0483,-.0287;1.3945,1.0066,.5302;1.441,-1.1428,-.4443;2.8638,1.1802,.2563;.9026,1.8274,1.0576;1.0136,-1.9603,-1.032;3.3967,1.4524,1.1932;2.9918,2.0397,-.4277;2.8851,-1.1549,-.0416;2.9761,-1.357,1.0481;3.4601,-1.9276,-.5691;3.481,.0834,-.3608; 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 -0.0203418018 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8277,-.0484,-.1905;-1.5068,1.3083,.0888;-3.0092,1.251,-.3198;-3.3459,-.1685,-.6275;-3.0347,-1.1364,.4633;-1.4891,-1.1852,.6256;-1.0011,-.277,-1.2568;-1.4056,1.5503,1.16;-.9868,2.106,-.4629;-3.213,1.9103,-1.1756;-3.6389,1.6082,.5155;-3.4684,-.5084,-1.6585;-3.4975,-.7811,1.4014;-3.4468,-2.1355,.262;-1.0975,-2.1524,.2761;-1.1907,-1.0913,1.6828;.682,-.0472,-.0273;1.3939,1.0096,.5254;1.4401,-1.1443,-.4425;2.8633,1.1782,.2618;.8973,1.8395,1.0336;1.0051,-1.9713,-1.0107;3.3923,1.4427,1.2033;2.9968,2.0421,-.4153;2.8846,-1.1546,-.0466;2.9786,-1.3619,1.0422;3.4583,-1.9254,-.5784;3.4808,.0845,-.3602; 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 -0.0203312129 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8209,-.0471,-.186;-1.503,1.3041,.0901;-3.005,1.247,-.3241;-3.3708,-.1682,-.6241;-3.0328,-1.1365,.4589;-1.4858,-1.1808,.6244;-.9932,-.275,-1.2531;-1.4065,1.5489,1.1611;-.9846,2.1031,-.4614;-3.2005,1.9043,-1.1834;-3.6313,1.6187,.5077;-3.4961,-.5076,-1.6546;-3.493,-.7886,1.4013;-3.4374,-2.139,.2597;-1.0927,-2.1482,.2773;-1.1942,-1.0883,1.6836;.6855,-.0461,-.0256;1.3938,1.0146,.5192;1.4395,-1.1465,-.4396;2.8642,1.1766,.2687;.8934,1.8506,1.0113;.9969,-1.9818,-.9888;3.3874,1.4293,1.2169;3.0079,2.0461,-.399;2.8853,-1.1551,-.0525;2.9842,-1.3698,1.0347;3.4574,-1.9223,-.5912;3.4801,.0859,-.3596; 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 -0.0203055181 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8195,-.0465,-.1844;-1.5004,1.3006,.0914;-3.0016,1.2443,-.3284;-3.3899,-.1672,-.6189;-3.0318,-1.1378,.4551;-1.4834,-1.1776,.6227;-1.0023,-.275,-1.254;-1.4101,1.545,1.163;-.9847,2.1031,-.4574;-3.1891,1.8975,-1.1927;-3.6234,1.6313,.4997;-3.5315,-.5058,-1.6486;-3.4884,-.7985,1.4024;-3.4293,-2.1426,.2546;-1.0895,-2.1462,.2801;-1.1996,-1.084,1.6837;.6907,-.045,-.0237;1.3942,1.0203,.5123;1.4395,-1.149,-.4353;2.8669,1.1749,.277;.8873,1.8737,.9781;.989,-1.9979,-.9597;3.3854,1.4135,1.2321;3.0201,2.0514,-.3789;2.8875,-1.1561,-.0589;2.9934,-1.3803,1.0258;3.4575,-1.9183,-.6071;3.4795,.0876,-.3591; 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 -0.0202964592 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8092,-.0462,-.1837;-1.501,1.2986,.0912;-3.0004,1.2435,-.3323;-3.402,-.1673,-.6154;-3.0319,-1.1393,.4549;-1.4837,-1.1754,.6232;-.9435,-.2687,-1.2441;-1.4077,1.5398,1.1637;-.98,2.0983,-.4556;-3.1773,1.8882,-1.2058;-3.6273,1.6469,.485;-3.5769,-.5035,-1.6367;-3.4919,-.8095,1.4042;-3.4247,-2.1458,.2504;-1.0853,-2.1423,.282;-1.1957,-1.0775,1.6828;.685,-.0444,-.0241;1.3944,1.0262,.5058;1.4398,-1.1509,-.431;2.8682,1.1742,.2825;.8928,1.8583,.9833;.986,-1.9929,-.9529;3.3736,1.3925,1.2503;3.0465,2.0572,-.3592;2.8889,-1.1567,-.0635;3.0049,-1.3916,1.0186;3.456,-1.9134,-.6234;3.4785,.0885,-.3596; 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 -0.0202538785 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8128,-.0461,-.1843;-1.4999,1.2962,.0909;-2.9987,1.243,-.337;-3.4104,-.1664,-.6096;-3.0317,-1.1414,.4538;-1.4822,-1.1736,.6216;-.9874,-.2744,-1.2617;-1.4122,1.5342,1.1644;-.9818,2.1015,-.4514;-3.1673,1.8784,-1.219;-3.6253,1.6624,.4727;-3.6248,-.5021,-1.6275;-3.491,-.8203,1.4069;-3.4195,-2.1485,.2446;-1.0847,-2.1433,.287;-1.1983,-1.0712,1.6819;.6959,-.0432,-.0212;1.3937,1.0297,.5009;1.4387,-1.1514,-.4271;2.871,1.1723,.2895;.8877,1.8773,.9646;.9814,-2.0042,-.9335;3.3684,1.372,1.2662;3.0626,2.063,-.3364;2.8911,-1.1574,-.0682;3.0166,-1.4012,1.0104;3.454,-1.9089,-.6394;3.4779,.0902,-.3599; 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 -0.0202155237 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8144,-.0466,-.1867;-1.5002,1.2943,.092;-2.9965,1.2425,-.3427;-3.4197,-.1649,-.6029;-3.0314,-1.144,.4516;-1.4815,-1.1726,.6207;-.9724,-.2719,-1.2514;-1.4201,1.529,1.1672;-.984,2.1048,-.4445;-3.1621,1.8718,-1.2291;-3.619,1.6727,.4635;-3.6767,-.4979,-1.6143;-3.4868,-.8296,1.4088;-3.4178,-2.15,.2379;-1.0844,-2.1442,.2908;-1.2032,-1.0682,1.6826;.6919,-.0414,-.0216;1.3966,1.0352,.4941;1.4412,-1.1533,-.4211;2.8751,1.169,.3007;.8811,1.9054,.9285;.9772,-2.0202,-.9047;3.3725,1.357,1.2787;3.0692,2.0652,-.3151;2.8951,-1.1582,-.0754;3.0267,-1.4092,1.0009;3.4557,-1.9058,-.653;3.4783,.092,-.3606; 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 -0.0201846574 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.807,-.0459,-.1863;-1.5015,1.2925,.0917;-2.9946,1.2427,-.3479;-3.4294,-.1641,-.598;-3.0307,-1.1466,.4509;-1.4817,-1.1717,.6199;-.9924,-.2748,-1.2618;-1.4246,1.5208,1.1684;-.9825,2.1054,-.4375;-3.153,1.8644,-1.2416;-3.6178,1.6884,.4515;-3.7373,-.492,-1.5957;-3.4867,-.8414,1.4115;-3.4139,-2.1535,.2315;-1.0815,-2.1427,.2927;-1.2034,-1.0641,1.6814;.6948,-.0405,-.0223;1.3933,1.0427,.485;1.4397,-1.1557,-.4141;2.8778,1.1666,.3086;.892,1.8893,.9305;.9764,-2.0229,-.8877;3.3657,1.3355,1.2961;3.0882,2.0693,-.2923;2.898,-1.1583,-.0802;3.0405,-1.4188,.9929;3.454,-1.9013,-.6695;3.4784,.0935,-.3611; 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 -0.0201383344 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8136,-.0464,-.1902;-1.5025,1.2911,.092;-2.9938,1.2431,-.3532;-3.4345,-.1632,-.5924;-3.0306,-1.1488,.451;-1.481,-1.1705,.62;-.976,-.272,-1.2556;-1.4261,1.5146,1.1695;-.9827,2.1058,-.4337;-3.1432,1.8546,-1.256;-3.6232,1.7032,.4335;-3.8061,-.4857,-1.5726;-3.4906,-.8529,1.4131;-3.4109,-2.1557,.2264;-1.0807,-2.1419,.2944;-1.1991,-1.0596,1.6798;.6985,-.0393,-.0227;1.3969,1.0437,.4819;1.4416,-1.1571,-.409;2.88,1.1642,.3158;.8798,1.9195,.9075;.9774,-2.0209,-.8795;3.3558,1.3138,1.3126;3.1093,2.0732,-.2697;2.9008,-1.1587,-.0846;3.0531,-1.4263,.9855;3.4528,-1.8965,-.6835;3.4783,.0955,-.3621; 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 -0.0201099904 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8083,-.0463,-.1906;-1.5034,1.2897,.0926;-2.9921,1.2427,-.3593;-3.441,-.1617,-.586;-3.03,-1.1511,.4494;-1.4802,-1.1703,.6188;-.9855,-.2732,-1.2597;-1.4329,1.5114,1.1717;-.9845,2.1084,-.4284;-3.1355,1.8456,-1.2684;-3.621,1.715,.4204;-3.861,-.4777,-1.5469;-3.4878,-.8627,1.4154;-3.4085,-2.1568,.2197;-1.0801,-2.1431,.2964;-1.2019,-1.0587,1.6803;.6948,-.0377,-.0239;1.3954,1.0509,.4735;1.4425,-1.1563,-.4044;2.883,1.1608,.3253;.8873,1.9089,.9026;.9641,-2.0521,-.8432;3.3531,1.295,1.326;3.1203,2.074,-.2473;2.9042,-1.1585,-.0902;3.0626,-1.4329,.9773;3.4523,-1.8937,-.6956;3.479,.0967,-.3626; 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 -0.0200786817 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= 259 259 259 259 259 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8076,-.0459,-.1914;-1.5049,1.2887,.0923;-2.99,1.2433,-.3649;-3.4483,-.1612,-.581;-3.0287,-1.1535,.4494;-1.4798,-1.1697,.6181;-.9889,-.2729,-1.2615;-1.4406,1.506,1.1729;-.9839,2.11,-.422;-3.1257,1.8353,-1.2829;-3.6186,1.7326,.4068;-3.9229,-.4692,-1.5192;-3.4852,-.8743,1.4194;-3.4041,-2.1594,.2137;-1.0774,-2.142,.2978;-1.2033,-1.0559,1.6799;.6978,-.0366,-.0249;1.3953,1.0536,.4676;1.4409,-1.1615,-.3964;2.8852,1.1576,.3329;.8814,1.9283,.8823;.9818,-2.0204,-.853;3.3477,1.2727,1.3409;3.1333,2.0789,-.2228;2.9065,-1.1586,-.0942;3.0746,-1.44,.9701;3.4511,-1.8888,-.7099;3.479,.0989,-.3638; 1 open 1 0 1 -503.121874943587 -503.183353741459 -0.061478797872 -503.250805430455 -0.067451688996 -503.266197238657 -0.015391808202 -503.268229500675 -0.002032262018 -503.269689252720 -0.001459752046 -503.270036016895 -0.000346764175 -503.270218939037 -0.000182922142 -503.270328676729 -0.000109737692 -503.270382574912 -0.000053898183 -503.270408193536 -0.000025618624 -503.270416611606 -0.000008418070 -503.270420102326 -0.000003490720 -503.270421043616 -0.000000941290 -503.270403114103 0.000017929513 -503.270403511041 -0.000000396937 -503.270403530793 -0.000000019752 -503.270403539120 -0.000000008327 -503.270403545672 -0.000000006552 -503.270403549906 -0.000000004235 -503.270403553560 -0.000000003653 -503.270403555155 -0.000000001595 -503.270403555801 -0.000000000646 -503.270403556222 -0.000000000421 -503.270403556325 -0.000000000103 -503.270403556350 -0.000000000025 -503.270403556349 0.000000000001 -503.270403556 27 0.5012 4.976613063906e+02 -2.576396391592e+03 8.705888109523e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.5012 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. 8401 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927547879. 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= 30876 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= 2.10D-14 1.15D-09 XBig12= 2.82D-01 2.04D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.49D-02 5.24D-02. 81 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-03 6.01D-03. 81 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 2.55D-05 8.19D-04. 81 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.88D-07 8.24D-05. 81 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.87D-09 5.84D-06. 81 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.55D-11 4.05D-07. 48 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.88D-13 3.33D-08. 6 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.40D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.09D-16 Solved reduced A of dimension 621 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 200.176 4.062 136.857 11.523 14.492 116.898 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 C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.00297 0.06248 -0.02588 0.17866 -0.02438 0.08154 0.01860 -0.00042 -0.00020 0.00026 0.00380 -0.00470 0.00307 0.00033 -0.00057 -0.00043 0.28630 -0.06841 -0.09049 0.03626 0.00939 0.00770 -0.00985 -0.00781 0.02463 -0.00315 0.00003 -0.02945 1.66901 35.12046 -14.54722 100.42189 -13.70663 45.83527 41.56560 -0.94302 -0.44957 0.58101 8.50246 -10.50088 6.85748 0.74450 -1.26342 -0.95311 160.93048 -38.45253 -50.86150 20.38279 20.97953 17.21519 -22.01463 -17.46366 13.84540 -7.03838 0.05680 8.92750 0.59554 12.53185 -5.19081 35.83303 -4.89087 16.35517 14.83164 -0.33649 -0.16042 0.20732 3.03389 -3.74698 2.44692 0.26565 -0.45082 -0.34010 57.42400 -13.72082 -18.14865 7.27309 7.48602 6.14281 -7.85537 -6.23147 4.94038 -2.51147 0.02027 3.18555 0.55672 11.71492 -4.85243 33.49714 -4.57204 15.28900 13.86479 -0.31456 -0.14996 0.19380 2.83612 -3.50272 2.28741 0.24834 -0.42143 -0.31792 53.68063 -12.82638 -16.96557 6.79897 6.99802 5.74237 -7.34329 -5.82525 4.61833 -2.34775 0.01895 2.97789 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 -0.135931 -0.000906 -0.003700 0.483897 -0.002948 -0.001047 0.002923 -0.003467 -0.003736 -0.003133 -0.002837 0.001454 -0.002836 -0.003073 -0.004691 -0.001049 0.252037 0.117092 0.111098 0.022149 0.012540 0.015726 -0.002968 -0.001270 0.015779 -0.000571 -0.004149 -0.124991 0.079479 0.011537 0.004304 -0.246880 0.000003 0.007295 0.001670 0.000328 0.004148 0.007184 0.003795 -0.025159 -0.002194 0.004188 0.005108 -0.002956 -0.211831 0.058132 0.060832 -0.008257 0.002001 0.000557 0.001201 -0.000887 -0.008240 -0.001221 0.001293 0.044740 0.056452 -0.010630 -0.000605 -0.237018 0.002946 -0.006248 -0.004593 0.003139 -0.000412 -0.004051 -0.000958 0.023704 0.005029 -0.001115 -0.000416 0.004005 -0.040206 -0.175224 -0.171930 -0.013892 -0.014541 -0.016283 0.001767 0.002156 -0.007539 0.001792 0.002856 0.080250 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 -0.022057 0.015850 -0.004279 -0.036049 0.003444 -0.014159 0.002072 0.001239 0.003755 -0.001287 -0.001797 0.004118 0.000673 0.001453 -0.003627 0.000098 0.011133 0.154918 -0.152399 0.005234 0.021838 -0.021989 -0.001275 -0.001543 0.006574 0.000107 0.001970 -0.062075 -0.089683 0.011578 -0.002659 -0.090967 -0.003280 0.013538 0.002235 0.002558 -0.001901 -0.000281 -0.001072 0.012855 -0.001645 -0.001170 0.002222 0.003204 0.011598 -0.194363 0.199927 -0.010566 0.011474 -0.008930 -0.001324 0.002731 0.002529 -0.003502 0.000213 -0.020378 -0.009211 0.017693 0.002276 0.003964 -0.002989 -0.023347 -0.001526 0.002674 -0.000377 -0.001650 0.003847 0.018317 -0.003143 -0.004631 -0.000244 -0.001966 -0.111821 0.269769 0.260993 -0.001604 -0.007932 -0.010915 -0.000798 0.000370 -0.000612 0.000507 0.001290 -0.014075 0.9262 0.094 0.365 -0.1051 0.9944 0.0104 -0.362 -0.048 0.931 -0.1735 0.0817 0.0918 -23.284 10.965 12.318 -8.308 3.913 4.396 -7.767 3.658 4.109 1 C 13 -0.2148 -0.384 0.898 0.8372 -0.5459 -0.0331 0.5029 0.7447 0.4388 -0.021 -0.0117 0.0327 -2.814 -1.57 4.384 -1.004 -0.56 1.564 -0.939 -0.524 1.462 2 C 13 0.9004 0.3031 0.3122 -0.1474 -0.4626 0.8742 -0.4094 0.8331 0.3718 -0.0061 -0.0014 0.0074 -0.813 -0.183 0.996 -0.29 -0.065 0.355 -0.271 -0.061 0.332 3 C 13 0.1116 0.8072 0.5796 0.0712 -0.5882 0.8056 0.9912 -0.0487 -0.1231 -0.249 -0.2479 0.497 -33.416 -33.272 66.688 -11.924 -11.872 23.796 -11.146 -11.098 22.245 4 C 13 0.8722 -0.4551 0.1794 0.2407 0.7186 0.6524 -0.4258 -0.5258 0.7363 -0.0054 -0.0016 0.007 -0.727 -0.209 0.936 -0.26 -0.075 0.334 -0.243 -0.07 0.312 5 C 13 -0.1491 0.5455 0.8248 0.8684 0.4712 -0.1546 -0.4729 0.6932 -0.5439 -0.0241 -0.0111 0.0353 -3.239 -1.495 4.734 -1.156 -0.533 1.689 -1.08 -0.499 1.579 6 C 13 -0.2996 0.2708 0.9148 -0.461 0.7984 -0.3873 0.8353 0.5378 0.1143 -0.0058 0.0012 0.0046 -3.082 0.647 2.435 -1.1 0.231 0.869 -1.028 0.216 0.812 7 H 1 0.9519 -0.0833 -0.2948 -0.0741 0.8711 -0.4855 0.2972 0.484 0.823 -0.0044 -0.0013 0.0056 -2.33 -0.676 3.007 -0.831 -0.241 1.073 -0.777 -0.226 1.003 8 H 1 0.8965 -0.3291 0.2965 -0.2113 0.2705 0.9392 0.3893 0.9047 -0.173 -0.0057 -1.0E-4 0.0058 -3.064 -0.05 3.114 -1.093 -0.018 1.111 -1.022 -0.017 1.039 9 H 1 0.3576 0.1696 0.9183 0.9268 0.0564 -0.3714 -0.1148 0.9839 -0.137 -0.0045 -0.0031 0.0076 -2.383 -1.653 4.036 -0.85 -0.59 1.44 -0.795 -0.551 1.346 10 H 1 0.9427 0.0607 0.3282 -0.2505 -0.5214 0.8158 -0.2206 0.8512 0.4763 -0.0033 -0.0031 0.0064 -1.775 -1.647 3.422 -0.633 -0.588 1.221 -0.592 -0.549 1.141 11 H 1 0.0053 0.9483 -0.3173 0.9285 -0.1225 -0.3506 0.3713 0.2927 0.8812 -0.0313 -0.0039 0.0352 -16.681 -2.104 18.784 -5.952 -0.751 6.703 -5.564 -0.702 6.266 12 H 1 -0.2391 0.924 0.2985 0.953 0.1644 0.2546 -0.1861 -0.3453 0.9198 -0.0034 -0.0032 0.0065 -1.805 -1.685 3.49 -0.644 -0.601 1.245 -0.602 -0.562 1.164 13 H 1 0.4521 0.379 0.8074 0.8743 -0.3676 -0.317 0.1767 0.8492 -0.4976 -0.0039 -0.0033 0.0072 -2.104 -1.739 3.844 -0.751 -0.621 1.371 -0.702 -0.58 1.282 14 H 1 0.9076 0.2754 -0.3169 0.2568 0.2332 0.9379 -0.3322 0.9326 -0.1409 -0.0066 1.0E-4 0.0064 -3.504 0.07 3.434 -1.25 0.025 1.225 -1.169 0.023 1.146 15 H 1 -0.4504 0.8073 0.3814 0.7939 0.5575 -0.2427 0.4086 -0.1935 0.892 -0.0039 -0.002 0.0059 -2.102 -1.046 3.147 -0.75 -0.373 1.123 -0.701 -0.349 1.05 16 H 1 -0.0291 0.8963 0.4426 -0.023 -0.4433 0.8961 0.9993 0.0159 0.0335 -0.2674 0.0148 0.2526 -35.884 1.987 33.897 -12.804 0.709 12.095 -11.97 0.663 11.307 17 C 13 0.3952 -0.5152 0.7605 0.7308 -0.3253 -0.6001 0.5565 0.793 0.248 -0.4589 0.2077 0.2512 -61.587 27.875 33.712 -21.976 9.947 12.029 -20.543 9.298 11.245 18 C 13 -0.4065 -0.5068 0.7602 0.7102 0.3481 0.6119 -0.5748 0.7886 0.2185 -0.4528 0.2086 0.2442 -60.767 27.997 32.77 -21.683 9.99 11.693 -20.27 9.339 10.931 19 C 13 0.2591 0.0226 0.9656 -0.1586 0.9871 0.0195 0.9527 0.1582 -0.2594 -0.0168 -0.0091 0.0259 -2.25 -1.225 3.475 -0.803 -0.437 1.24 -0.75 -0.409 1.159 20 C 13 -0.4788 0.5279 0.7014 0.3624 -0.6088 0.7057 0.7996 0.5921 0.1002 -0.0283 -0.0018 0.0301 -15.123 -0.963 16.086 -5.396 -0.344 5.74 -5.045 -0.321 5.366 21 H 1 0.4107 0.5572 0.7217 -0.403 -0.5991 0.6919 0.8178 -0.575 -0.0215 -0.0298 -0.0016 0.0314 -15.896 -0.87 16.765 -5.672 -0.31 5.982 -5.302 -0.29 5.592 22 H 1 0.923 0.2811 0.263 -0.3719 0.8274 0.4209 -0.0993 -0.4863 0.8681 -0.0037 0.0014 0.0024 -1.992 0.73 1.262 -0.711 0.26 0.45 -0.664 0.244 0.421 23 H 1 0.7766 0.4889 -0.3973 -0.3805 0.8666 0.3227 0.5021 -0.0995 0.8591 -0.0036 -1.0E-4 0.0037 -1.941 -0.038 1.979 -0.693 -0.014 0.706 -0.647 -0.013 0.66 24 H 1 -0.2587 0.8762 0.4067 0.0191 -0.4164 0.909 0.9658 0.2429 0.091 -0.0105 -0.0072 0.0177 -1.404 -0.967 2.371 -0.501 -0.345 0.846 -0.468 -0.323 0.791 25 C 13 0.7913 -0.1951 0.5795 0.1951 0.9787 0.0631 -0.5795 0.0631 0.8126 -0.0032 -0.0012 0.0043 -1.687 -0.623 2.31 -0.602 -0.222 0.824 -0.563 -0.208 0.77 26 H 1 0.9494 -0.3129 0.0263 0.2705 0.7722 -0.575 0.1596 0.553 0.8177 -0.0048 0.001 0.0038 -2.557 0.546 2.011 -0.912 0.195 0.718 -0.853 0.182 0.671 27 H 1 -8.12341233e-01 -4.26369077e-02 1.65632346e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 -0.000000332 0.000000513 0.000000857 -0.000000046 -0.000000090 0.000000570 0.000000216 0.000000267 0.000001024 -0.000000567 -0.000000778 0.000001214 0.000000610 0.000001065 0.000001593 0.000000028 -0.000000349 0.000000289 -0.000000505 -0.000000454 -0.000000081 0.000000538 0.000000257 -0.000000081 -0.000000136 -0.000000090 -0.000000244 -0.000000529 0.000000016 0.000000675 0.000000251 0.000000205 0.000001053 -0.000000634 -0.000000093 0.000001568 0.000000522 0.000000400 0.000001418 -0.000000214 -0.000000254 0.000001665 -0.000000096 0.000000284 0.000000897 0.000000698 0.000000506 0.000000825 -0.000000461 -0.000000956 -0.000000955 0.000000665 0.000001097 -0.000000361 -0.000000261 -0.000000375 -0.000000534 -0.000000143 -0.000000298 -0.000001947 0.000000733 0.000000018 -0.000001089 -0.000000596 -0.000000166 -0.000000027 0.000000707 0.000000109 -0.000001659 -0.000000132 -0.000000379 -0.000001804 0.000000078 -0.000000527 -0.000001158 0.000000302 0.000000070 -0.000001040 -0.000000503 -0.000000198 -0.000001135 -0.000000189 0.000000201 -0.000001534 0.000001947 0.000000744 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -503.111280155935 -503.175858764316 -0.064578608381 -503.249297554310 -0.073438789994 -503.265982582119 -0.016685027808 -503.268560843227 -0.002578261109 -503.270632518511 -0.002071675284 -503.271178276812 -0.000545758301 -503.271536947287 -0.000358670475 -503.271855850816 -0.000318903529 -503.272053032494 -0.000197181678 -503.272169398180 -0.000116365687 -503.272219416941 -0.000050018761 -503.272250095627 -0.000030678686 -503.272258663203 -0.000008567576 -503.272259860287 -0.000001197084 -503.272244533163 0.000015327124 -503.272244912913 -0.000000379750 -503.272244923964 -0.000000011051 -503.272244931129 -0.000000007165 -503.272244932998 -0.000000001869 -503.272244934122 -0.000000001125 -503.272244934977 -0.000000000854 -503.272244935170 -0.000000000193 -503.272244935201 -0.000000000031 -503.272244935211 -0.000000000010 -503.272244935 25 0.2204 4.976606463243e+02 -2.576749522311e+03 8.707486126960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.2204 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.101049327072 -503.169546230637 -0.068496903565 -503.250675762366 -0.081129531728 -503.268344299609 -0.017668537243 -503.271424728378 -0.003080428769 -503.274018671079 -0.002593942701 -503.274731312206 -0.000712641127 -503.275272617402 -0.000541305196 -503.275890858383 -0.000618240981 -503.276267030967 -0.000376172585 -503.276521762018 -0.000254731051 -503.276655354055 -0.000133592037 -503.276772482812 -0.000117128757 -503.276828072594 -0.000055589782 -503.276848005529 -0.000019932935 -503.276858514243 -0.000010508714 -503.276863497867 -0.000004983624 -503.276868012095 -0.000004514228 -503.276871082689 -0.000003070594 -503.276872723648 -0.000001640958 -503.276878987594 -0.000006263946 -503.276870416545 0.000008571049 -503.276870801072 -0.000000384526 -503.276870812532 -0.000000011460 -503.276870819533 -0.000000007002 -503.276870822593 -0.000000003060 -503.276870825207 -0.000000002613 -503.276870829151 -0.000000003945 -503.276870833331 -0.000000004180 -503.276870836967 -0.000000003636 -503.276870841936 -0.000000004969 -503.276870849468 -0.000000007532 -503.276870876107 -0.000000026639 -503.276870919434 -0.000000043327 -503.276870934751 -0.000000015317 -503.276870935851 -0.000000001100 -503.276870935913 -0.000000000062 -503.276870935920 -0.000000000007 -503.276870935921 -0.000000000000 -503.276870935919 0.000000000002 -503.276870936 40 -0.0000 4.976758317636e+02 -2.577196695991e+03 8.709509546372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -503.090315829131 -503.163715612467 -0.073399783336 -503.253873692826 -0.090158080359 -503.272213001697 -0.018339308871 -503.275688935566 -0.003475933868 -503.278597454310 -0.002908518744 -503.279425724476 -0.000828270166 -503.280116708805 -0.000690984329 -503.280994977659 -0.000878268854 -503.281488893350 -0.000493915690 -503.281855676373 -0.000366783024 -503.282042479954 -0.000186803581 -503.282188875836 -0.000146395881 -503.282233960990 -0.000045085155 -503.282240186262 -0.000006225272 -503.282241019484 -0.000000833222 -503.282231572843 0.000009446641 -503.282231958433 -0.000000385590 -503.282231978901 -0.000000020468 -503.282231987728 -0.000000008828 -503.282231996305 -0.000000008577 -503.282232003615 -0.000000007309 -503.282232011056 -0.000000007441 -503.282232014490 -0.000000003434 -503.282232017013 -0.000000002523 -503.282232022568 -0.000000005555 -503.282232029880 -0.000000007311 -503.282232036223 -0.000000006344 -503.282232037171 -0.000000000947 -503.282232037273 -0.000000000102 -503.282232037287 -0.000000000014 -503.282232037289 -0.000000000002 -503.282232037 32 0.0000 4.977277078100e+02 -2.577706609778e+03 8.711723520753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -503.080585934451 -503.159176976058 -0.078591041608 -503.258297171861 -0.099120195803 -503.276877573088 -0.018580401227 -503.280564218179 -0.003686645091 -503.283595084414 -0.003030866235 -503.284506273864 -0.000911189450 -503.285290454169 -0.000784180305 -503.286322382429 -0.001031928260 -503.286891892014 -0.000569509585 -503.287304630711 -0.000412738697 -503.287467499188 -0.000162868477 -503.287553424909 -0.000085925721 -503.287565963430 -0.000012538521 -503.287566648622 -0.000000685191 -503.287544075463 0.000022573159 -503.287544523066 -0.000000447603 -503.287544556546 -0.000000033480 -503.287544570262 -0.000000013715 -503.287544582964 -0.000000012702 -503.287544590962 -0.000000007998 -503.287544595047 -0.000000004085 -503.287544595514 -0.000000000467 -503.287544595617 -0.000000000103 -503.287544595638 -0.000000000022 -503.287544595655 -0.000000000017 -503.287544595671 -0.000000000016 -503.287544595685 -0.000000000013 -503.287544595709 -0.000000000024 -503.287544595736 -0.000000000027 -503.287544595748 -0.000000000012 -503.287544595745 0.000000000003 -503.287544596 32 0.0000 4.977712090077e+02 -2.578015791038e+03 8.712991658834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -503.066826695762 -503.152423881595 -0.085597185833 -503.262973521861 -0.110549640266 -503.281454918147 -0.018481396286 -503.285251230618 -0.003796312471 -503.288350577322 -0.003099346704 -503.289333057926 -0.000982480603 -503.290182254078 -0.000849196153 -503.291318448299 -0.001136194221 -503.291936861094 -0.000618412796 -503.292332766746 -0.000395905652 -503.292447680690 -0.000114913943 -503.292488347062 -0.000040666372 -503.292492548494 -0.000004201432 -503.292473646809 0.000018901685 -503.292474114401 -0.000000467592 -503.292474165870 -0.000000051468 -503.292474187288 -0.000000021418 -503.292474213932 -0.000000026644 -503.292474226750 -0.000000012818 -503.292474230405 -0.000000003654 -503.292474230855 -0.000000000450 -503.292474230977 -0.000000000122 -503.292474231017 -0.000000000040 -503.292474231009 0.000000000007 -503.292474231 25 0.0000 4.978106367267e+02 -2.578215977819e+03 8.713741428690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -503.046636616056 -503.141743403270 -0.095106787214 -503.267550470407 -0.125807067137 -503.285539980871 -0.017989510464 -503.289379521096 -0.003839540225 -503.292512987837 -0.003133466741 -503.293544166118 -0.001031178281 -503.294421914152 -0.000877748034 -503.295568474531 -0.001146560380 -503.296255521973 -0.000687047442 -503.296614321136 -0.000358799163 -503.296678292669 -0.000063971533 -503.296703242569 -0.000024949899 -503.296705557666 -0.000002315098 -503.296673432482 0.000032125185 -503.296673953810 -0.000000521328 -503.296674004022 -0.000000050213 -503.296674023506 -0.000000019484 -503.296674047032 -0.000000023526 -503.296674058767 -0.000000011735 -503.296674061835 -0.000000003068 -503.296674062318 -0.000000000483 -503.296674062482 -0.000000000163 -503.296674062594 -0.000000000113 -503.296674062680 -0.000000000086 -503.296674062780 -0.000000000099 -503.296674062924 -0.000000000144 -503.296674063010 -0.000000000085 -503.296674063006 0.000000000004 -503.296674063008 -0.000000000002 -503.296674063 30 -0.0000 4.978505411930e+02 -2.578275401405e+03 8.713793191417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -503.013827647546 -503.123047196020 -0.109219548473 -503.271910361396 -0.148863165376 -503.289023340866 -0.017112979470 -503.292874733814 -0.003851392948 -503.295957703918 -0.003082970104 -503.296968489849 -0.001010785931 -503.297805811723 -0.000837321875 -503.298891673169 -0.001085861445 -503.299561438479 -0.000669765310 -503.299891447715 -0.000330009236 -503.299951858277 -0.000060410563 -503.299965597411 -0.000013739134 -503.299966663214 -0.000001065802 -503.299923044331 0.000043618883 -503.299923507217 -0.000000462886 -503.299923541394 -0.000000034178 -503.299923555258 -0.000000013863 -503.299923568747 -0.000000013489 -503.299923578321 -0.000000009575 -503.299923581984 -0.000000003663 -503.299923582242 -0.000000000257 -503.299923582277 -0.000000000035 -503.299923582285 -0.000000000008 -503.299923582 24 0.0000 4.978782967123e+02 -2.578010886470e+03 8.712293117002e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.990335110115 -503.077648439137 -0.087313329022 -503.278711930919 -0.201063491782 -503.291773958695 -0.013062027776 -503.295546063525 -0.003772104831 -503.298282012413 -0.002735948887 -503.299335448018 -0.001053435605 -503.300286514779 -0.000951066761 -503.301192618850 -0.000906104071 -503.301894982480 -0.000702363630 -503.302148271003 -0.000253288523 -503.302194184401 -0.000045913398 -503.302200121858 -0.000005937457 -503.302162225194 0.000037896664 -503.302162670146 -0.000000444952 -503.302162700882 -0.000000030736 -503.302162734348 -0.000000033466 -503.302162750261 -0.000000015913 -503.302162761825 -0.000000011564 -503.302162765728 -0.000000003903 -503.302162766252 -0.000000000523 -503.302162766335 -0.000000000083 -503.302162766361 -0.000000000026 -503.302162766370 -0.000000000009 -503.302162766376 -0.000000000006 -503.302162766390 -0.000000000014 -503.302162766400 -0.000000000010 -503.302162766399 0.000000000001 -503.302162766402 -0.000000000003 -503.302162766 29 -0.0000 4.979115475026e+02 -2.577394925399e+03 8.709034691377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.946866442601 -503.051392100591 -0.104525657991 -503.279199828094 -0.227807727503 -503.293936710631 -0.014736882537 -503.297758022886 -0.003821312255 -503.300118386481 -0.002360363594 -503.301217070314 -0.001098683833 -503.302035126656 -0.000818056342 -503.302794566114 -0.000759439458 -503.303395585773 -0.000601019659 -503.303638470512 -0.000242884739 -503.303676556297 -0.000038085785 -503.303681077511 -0.000004521214 -503.303642824816 0.000038252696 -503.303643251380 -0.000000426564 -503.303643266001 -0.000000014621 -503.303643297913 -0.000000031913 -503.303643305575 -0.000000007662 -503.303643310942 -0.000000005367 -503.303643314217 -0.000000003275 -503.303643314967 -0.000000000750 -503.303643315218 -0.000000000251 -503.303643315389 -0.000000000171 -503.303643315509 -0.000000000120 -503.303643315644 -0.000000000135 -503.303643315720 -0.000000000075 -503.303643315734 -0.000000000014 -503.303643315738 -0.000000000004 -503.303643316 28 -0.0000 4.978817431039e+02 -2.576081214255e+03 8.702621577429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.935946226885 -503.045330109146 -0.109383882261 -503.280143715606 -0.234813606459 -503.295526122945 -0.015382407340 -503.299385828738 -0.003859705792 -503.301678882539 -0.002293053802 -503.302805957345 -0.001127074805 -503.303591697921 -0.000785740576 -503.304314803091 -0.000723105170 -503.304886411662 -0.000571608570 -503.305113611368 -0.000227199707 -503.305147772269 -0.000034160900 -503.305151249254 -0.000003476986 -503.305122874522 0.000028374732 -503.305123263123 -0.000000388601 -503.305123269510 -0.000000006387 -503.305123296706 -0.000000027196 -503.305123300167 -0.000000003461 -503.305123302578 -0.000000002412 -503.305123304637 -0.000000002059 -503.305123305532 -0.000000000895 -503.305123305907 -0.000000000375 -503.305123306194 -0.000000000287 -503.305123306393 -0.000000000199 -503.305123306545 -0.000000000152 -503.305123306591 -0.000000000046 -503.305123306600 -0.000000000010 -503.305123306613 -0.000000000012 -503.305123307 28 -0.0000 4.978947136271e+02 -2.574741263509e+03 8.695862084628e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.923579163672 -503.038313918699 -0.114734755026 -503.280777550030 -0.242463631331 -503.296919175039 -0.016141625009 -503.300797641352 -0.003878466312 -503.303013464051 -0.002215822699 -503.304154714230 -0.001141250180 -503.304883169484 -0.000728455254 -503.305545013030 -0.000661843546 -503.306084010753 -0.000538997723 -503.306302871787 -0.000218861034 -503.306336142384 -0.000033270597 -503.306339623072 -0.000003480688 -503.306319739602 0.000019883470 -503.306320140520 -0.000000400918 -503.306320143864 -0.000000003344 -503.306320166921 -0.000000023057 -503.306320168286 -0.000000001365 -503.306320169133 -0.000000000848 -503.306320169935 -0.000000000802 -503.306320170686 -0.000000000751 -503.306320171312 -0.000000000626 -503.306320171709 -0.000000000397 -503.306320171823 -0.000000000114 -503.306320171875 -0.000000000051 -503.306320171883 -0.000000000008 -503.306320171901 -0.000000000018 -503.306320172 27 0.0000 4.978847702241e+02 -2.573011804515e+03 8.687299087449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.912446987983 -503.032089511642 -0.119642523659 -503.281375754995 -0.249286243352 -503.298211604654 -0.016835849659 -503.302122129642 -0.003910524988 -503.304286864914 -0.002164735271 -503.305430567851 -0.001143702937 -503.306109927645 -0.000679359794 -503.306725679352 -0.000615751706 -503.307244833315 -0.000519153964 -503.307459313617 -0.000214480302 -503.307492585618 -0.000033272001 -503.307495793770 -0.000003208152 -503.307472037452 0.000023756318 -503.307472450043 -0.000000412591 -503.307472456226 -0.000000006183 -503.307472476551 -0.000000020324 -503.307472478297 -0.000000001746 -503.307472479395 -0.000000001098 -503.307472480343 -0.000000000948 -503.307472481094 -0.000000000751 -503.307472481686 -0.000000000592 -503.307472482030 -0.000000000344 -503.307472482165 -0.000000000135 -503.307472482236 -0.000000000071 -503.307472482256 -0.000000000020 -503.307472482264 -0.000000000008 -503.307472482272 -0.000000000009 -503.307472482 28 -0.0000 4.978732552797e+02 -2.571398125697e+03 8.679291975020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.904183770374 -503.027592977434 -0.123409207061 -503.282035042510 -0.254442065076 -503.299386995619 -0.017351953109 -503.303322764246 -0.003935768626 -503.305464550510 -0.002141786264 -503.306608770061 -0.001144219552 -503.307249516438 -0.000640746377 -503.307822848001 -0.000573331563 -503.308328299303 -0.000505451302 -503.308544089158 -0.000215789856 -503.308576578984 -0.000032489826 -503.308579654500 -0.000003075516 -503.308551106125 0.000028548375 -503.308551522332 -0.000000416207 -503.308551526610 -0.000000004278 -503.308551557355 -0.000000030745 -503.308551559284 -0.000000001929 -503.308551560359 -0.000000001074 -503.308551561245 -0.000000000887 -503.308551561776 -0.000000000530 -503.308551562065 -0.000000000289 -503.308551562236 -0.000000000171 -503.308551562318 -0.000000000082 -503.308551562378 -0.000000000061 -503.308551562412 -0.000000000033 -503.308551562420 -0.000000000008 -503.308551562424 -0.000000000005 -503.308551562 28 -0.0000 4.978669838253e+02 -2.569644773399e+03 8.670571070016e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.897087751956 -503.023813655952 -0.126725903996 -503.282637286689 -0.258823630737 -503.300475032567 -0.017837745878 -503.304441475882 -0.003966443315 -503.306566173082 -0.002124697200 -503.307706732848 -0.001140559766 -503.308312292471 -0.000605559623 -503.308849566651 -0.000537274180 -503.309336008050 -0.000486441399 -503.309550799655 -0.000214791605 -503.309586704617 -0.000035904962 -503.309589958798 -0.000003254182 -503.309563092980 0.000026865818 -503.309563504204 -0.000000411224 -503.309563509673 -0.000000005469 -503.309563540280 -0.000000030607 -503.309563542866 -0.000000002586 -503.309563544299 -0.000000001433 -503.309563545555 -0.000000001256 -503.309563546209 -0.000000000655 -503.309563546533 -0.000000000323 -503.309563546728 -0.000000000195 -503.309563546820 -0.000000000092 -503.309563546895 -0.000000000075 -503.309563546938 -0.000000000044 -503.309563546947 -0.000000000009 -503.309563546946 0.000000000001 -503.309563547 28 -0.0000 4.978598920608e+02 -2.567925601871e+03 8.662015648525e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.890603537414 -503.020366135681 -0.129762598267 -503.283211365976 -0.262845230295 -503.301483300306 -0.018271934330 -503.305487357579 -0.004004057274 -503.307609726943 -0.002122369363 -503.308743112821 -0.001133385878 -503.309315329683 -0.000572216862 -503.309812635036 -0.000497305353 -503.310274554718 -0.000461919681 -503.310490546099 -0.000215991382 -503.310529216238 -0.000038670139 -503.310532750076 -0.000003533838 -503.310502878639 0.000029871436 -503.310503267718 -0.000000389079 -503.310503272299 -0.000000004581 -503.310503299286 -0.000000026987 -503.310503301548 -0.000000002263 -503.310503302919 -0.000000001370 -503.310503304229 -0.000000001311 -503.310503305106 -0.000000000877 -503.310503305629 -0.000000000523 -503.310503305961 -0.000000000332 -503.310503306100 -0.000000000138 -503.310503306190 -0.000000000090 -503.310503306217 -0.000000000027 -503.310503306230 -0.000000000013 -503.310503306 27 0.0000 4.978483406315e+02 -2.566095310763e+03 8.652931652584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.884741493447 -503.017297931891 -0.132556438443 -503.283797632656 -0.266499700765 -503.302423668704 -0.018626036048 -503.306467032016 -0.004043363312 -503.308593354143 -0.002126322127 -503.309711348212 -0.001117994069 -503.310248064285 -0.000536716073 -503.310705088187 -0.000457023902 -503.311150642162 -0.000445553975 -503.311369153234 -0.000218511072 -503.311408937297 -0.000039784063 -503.311412459382 -0.000003522086 -503.311382626024 0.000029833358 -503.311383013391 -0.000000387366 -503.311383018085 -0.000000004694 -503.311383045059 -0.000000026974 -503.311383047186 -0.000000002127 -503.311383048347 -0.000000001161 -503.311383049303 -0.000000000956 -503.311383049799 -0.000000000497 -503.311383050067 -0.000000000267 -503.311383050217 -0.000000000150 -503.311383050292 -0.000000000075 -503.311383050342 -0.000000000050 -503.311383050381 -0.000000000039 -503.311383050394 -0.000000000013 -503.311383050393 0.000000000000 -503.311383050 28 -0.0000 4.978424775100e+02 -2.564316257990e+03 8.644072370192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.878048736073 -503.013672988797 -0.135624252724 -503.284144516248 -0.270471527450 -503.303293215198 -0.019148698951 -503.307399324197 -0.004106108999 -503.309529794098 -0.002130469901 -503.310631005986 -0.001101211888 -503.311126424755 -0.000495418769 -503.311544091014 -0.000417666259 -503.311962642526 -0.000418551512 -503.312181454578 -0.000218812052 -503.312224013250 -0.000042558672 -503.312228235705 -0.000004222455 -503.312200927847 0.000027307857 -503.312201305624 -0.000000377777 -503.312201309805 -0.000000004181 -503.312201333675 -0.000000023869 -503.312201335192 -0.000000001517 -503.312201335933 -0.000000000741 -503.312201336498 -0.000000000565 -503.312201336842 -0.000000000344 -503.312201337106 -0.000000000264 -503.312201337299 -0.000000000193 -503.312201337370 -0.000000000070 -503.312201337417 -0.000000000048 -503.312201337432 -0.000000000015 -503.312201337441 -0.000000000009 -503.312201337446 -0.000000000005 -503.312201337 28 -0.0000 4.978318197087e+02 -2.562495888908e+03 8.635031379150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.873777486953 -503.011518620026 -0.137741133072 -503.284830137802 -0.273311517776 -503.304109128857 -0.019278991055 -503.308245742530 -0.004136613673 -503.310386376278 -0.002140633748 -503.311462417755 -0.001076041477 -503.311931077562 -0.000468659807 -503.312319553229 -0.000388475667 -503.312716508976 -0.000396955747 -503.312937109710 -0.000220600734 -503.312983693818 -0.000046584108 -503.312988061909 -0.000004368092 -503.312962442944 0.000025618966 -503.312962807672 -0.000000364728 -503.312962812502 -0.000000004830 -503.312962835180 -0.000000022678 -503.312962836967 -0.000000001787 -503.312962837961 -0.000000000995 -503.312962838769 -0.000000000807 -503.312962839236 -0.000000000467 -503.312962839582 -0.000000000346 -503.312962839807 -0.000000000226 -503.312962839896 -0.000000000089 -503.312962839948 -0.000000000052 -503.312962839979 -0.000000000031 -503.312962839990 -0.000000000011 -503.312962839990 0.000000000000 -503.312962840 28 -0.0000 4.978249221845e+02 -2.560677836317e+03 8.625983535750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.866642595686 -503.007577741470 -0.140935145784 -503.284962687894 -0.277384946424 -503.304842103360 -0.019879415466 -503.309065591375 -0.004223488015 -503.311220156133 -0.002154564758 -503.312281371193 -0.001061215059 -503.312712021110 -0.000430649918 -503.313059096863 -0.000347075753 -503.313421588122 -0.000362491259 -503.313637693427 -0.000216105304 -503.313687902639 -0.000050209212 -503.313692899302 -0.000004996664 -503.313664462260 0.000028437042 -503.313664809492 -0.000000347232 -503.313664814184 -0.000000004691 -503.313664832061 -0.000000017877 -503.313664833130 -0.000000001069 -503.313664833673 -0.000000000543 -503.313664834025 -0.000000000353 -503.313664834258 -0.000000000233 -503.313664834535 -0.000000000277 -503.313664834867 -0.000000000332 -503.313664834955 -0.000000000088 -503.313664834967 -0.000000000012 -503.313664835 25 0.0000 4.978162472806e+02 -2.558910770165e+03 8.617194042240e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.863622019446 -503.006127060513 -0.142505041066 -503.285767436175 -0.279640375662 -503.305541446492 -0.019774010318 -503.309797821173 -0.004256374680 -503.311970828774 -0.002173007601 -503.313005295467 -0.001034466693 -503.313415883390 -0.000410587923 -503.313739766294 -0.000323882904 -503.314084719839 -0.000344953545 -503.314301138477 -0.000216418639 -503.314353899350 -0.000052760873 -503.314359337772 -0.000005438422 -503.314360060904 -0.000000723131 -503.314328003825 0.000032057079 -503.314328353608 -0.000000349784 -503.314328361023 -0.000000007415 -503.314328364521 -0.000000003497 -503.314328365146 -0.000000000625 -503.314328365407 -0.000000000261 -503.314328365647 -0.000000000240 -503.314328365867 -0.000000000221 -503.314328366056 -0.000000000188 -503.314328366215 -0.000000000159 -503.314328366264 -0.000000000050 -503.314328366277 -0.000000000013 -503.314328366286 -0.000000000008 -503.314328366289 -0.000000000004 -503.314328366 28 0.0000 4.978075937825e+02 -2.557060762629e+03 8.607993735204e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.858198831336 -503.003181378672 -0.144982547337 -503.286027367915 -0.282845989242 -503.306171483823 -0.020144115909 -503.310505606049 -0.004334122226 -503.312693984354 -0.002188378305 -503.313710321438 -0.001016337084 -503.314092020413 -0.000381698975 -503.314385822387 -0.000293801974 -503.314702670372 -0.000316847985 -503.314916410584 -0.000213740212 -503.314972352065 -0.000055941481 -503.314978255830 -0.000005903765 -503.314979012825 -0.000000756995 -503.314946654080 0.000032358745 -503.314946997906 -0.000000343827 -503.314947005383 -0.000000007477 -503.314947008934 -0.000000003551 -503.314947009546 -0.000000000612 -503.314947009790 -0.000000000244 -503.314947010002 -0.000000000211 -503.314947010186 -0.000000000184 -503.314947010351 -0.000000000166 -503.314947010499 -0.000000000147 -503.314947010547 -0.000000000049 -503.314947010569 -0.000000000021 -503.314947010562 0.000000000007 -503.314947010572 -0.000000000010 -503.314947011 28 0.0000 4.978041162648e+02 -2.555343086868e+03 8.599424366587e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.855554634556 -503.001884882233 -0.146330247677 -503.286829651615 -0.284944769382 -503.306770690328 -0.019941038712 -503.311136526991 -0.004365836663 -503.313343668942 -0.002207141951 -503.314337360361 -0.000993691420 -503.314706154380 -0.000368794019 -503.314983554205 -0.000277399824 -503.315284865385 -0.000301311180 -503.315493687869 -0.000208822484 -503.315550823235 -0.000057135366 -503.315556764922 -0.000005941688 -503.315557513779 -0.000000748856 -503.315526987528 0.000030526250 -503.315527328754 -0.000000341226 -503.315527335455 -0.000000006701 -503.315527339917 -0.000000004462 -503.315527340477 -0.000000000560 -503.315527340706 -0.000000000229 -503.315527340909 -0.000000000203 -503.315527341109 -0.000000000200 -503.315527341281 -0.000000000171 -503.315527341434 -0.000000000153 -503.315527341486 -0.000000000052 -503.315527341495 -0.000000000009 -503.315527341486 0.000000000009 -503.315527341 27 0.0000 4.977927997647e+02 -2.553476589777e+03 8.590152981079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.851749385186 -502.999871779345 -0.148122394159 -503.287597946562 -0.287726167217 -503.307315211798 -0.019717265236 -503.311734341932 -0.004419130134 -503.313968535613 -0.002234193681 -503.314934875232 -0.000966339619 -503.315286350032 -0.000351474800 -503.315542427490 -0.000256077458 -503.315818721009 -0.000276293519 -503.316021198905 -0.000202477896 -503.316081418186 -0.000060219281 -503.316088050405 -0.000006632220 -503.316088830151 -0.000000779746 -503.316061021521 0.000027808630 -503.316061385293 -0.000000363772 -503.316061393890 -0.000000008597 -503.316061400342 -0.000000006452 -503.316061401398 -0.000000001056 -503.316061401896 -0.000000000497 -503.316061402364 -0.000000000469 -503.316061402674 -0.000000000310 -503.316061402827 -0.000000000153 -503.316061402905 -0.000000000078 -503.316061402952 -0.000000000047 -503.316061402982 -0.000000000030 -503.316061403002 -0.000000000020 -503.316061403006 -0.000000000004 -503.316061403 28 0.0000 4.977913247758e+02 -2.551770197158e+03 8.581632578835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.848839939841 -502.998370127565 -0.149530187724 -503.287191931095 -0.288821803529 -503.307761692719 -0.020569761624 -503.312268034663 -0.004506341944 -503.314503382942 -0.002235348279 -503.315480343318 -0.000976960376 -503.315813419103 -0.000333075786 -503.316054982253 -0.000241563150 -503.316319261818 -0.000264279565 -503.316515687033 -0.000196425215 -503.316576222581 -0.000060535548 -503.316582784130 -0.000006561548 -503.316583558147 -0.000000774017 -503.316555360445 0.000028197702 -503.316555667221 -0.000000306776 -503.316555673383 -0.000000006162 -503.316555677363 -0.000000003979 -503.316555677863 -0.000000000501 -503.316555678100 -0.000000000237 -503.316555678323 -0.000000000222 -503.316555678536 -0.000000000213 -503.316555678708 -0.000000000173 -503.316555678853 -0.000000000144 -503.316555678900 -0.000000000047 -503.316555678911 -0.000000000011 -503.316555678917 -0.000000000006 -503.316555678918 -0.000000000000 -503.316555679 28 0.0000 4.977798823957e+02 -2.549986650952e+03 8.572771663892e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -502.847098758835 -502.997561435562 -0.150462676727 -503.288014035703 -0.290452600142 -503.308239727947 -0.020225692244 -503.312773099463 -0.004533371515 -503.315027919683 -0.002254820221 -503.315980953344 -0.000953033661 -503.316304258810 -0.000323305465 -503.316533519518 -0.000229260709 -503.316784666873 -0.000251147354 -503.316982531986 -0.000197865113 -503.317045623256 -0.000063091270 -503.317052646000 -0.000007022745 -503.317053521680 -0.000000875680 -503.317024779882 0.000028741798 -503.317025080366 -0.000000300484 -503.317025086925 -0.000000006559 -503.317025090898 -0.000000003973 -503.317025091411 -0.000000000513 -503.317025091640 -0.000000000229 -503.317025091840 -0.000000000200 -503.317025091993 -0.000000000153 -503.317025092127 -0.000000000133 -503.317025092255 -0.000000000128 -503.317025092299 -0.000000000044 -503.317025092317 -0.000000000018 -503.317025092323 -0.000000000006 -503.317025092325 -0.000000000002 -503.317025092 28 0.0000 4.977770699288e+02 -2.548231421903e+03 8.564018279410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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 -503.133100608792 -503.192189443557 -0.059088834764 -503.255545903982 -0.063356460426 -503.269552692741 -0.014006788758 -503.271143630638 -0.001590937897 -503.272123944058 -0.000980313421 -503.272317138085 -0.000193194027 -503.272390408180 -0.000073270095 -503.272416049349 -0.000025641169 -503.272423219282 -0.000007169933 -503.272425505041 -0.000002285759 -503.272398129695 0.000027375346 -503.272398695504 -0.000000565809 -503.272398833622 -0.000000138118 -503.272398895170 -0.000000061548 -503.272399012643 -0.000000117474 -503.272399045847 -0.000000033204 -503.272399051439 -0.000000005592 -503.272399051979 -0.000000000540 -503.272399052166 -0.000000000187 -503.272399052213 -0.000000000047 -503.272399052222 -0.000000000010 -503.272399052229 -0.000000000006 -503.272399052 23 0.7216 4.976558356326e+02 -2.576044051321e+03 8.704311767695e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.7216 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.144110281820 -503.201654765617 -0.057544483798 -503.262561758049 -0.060906992432 -503.275806918945 -0.013245160895 -503.277162494563 -0.001355575618 -503.277912975643 -0.000750481080 -503.278044833768 -0.000131858126 -503.278085328199 -0.000040494431 -503.278095832532 -0.000010504333 -503.278097525007 -0.000001692475 -503.278059467601 0.000038057406 -503.278059873821 -0.000000406220 -503.278059897887 -0.000000024066 -503.278059916481 -0.000000018594 -503.278059922216 -0.000000005735 -503.278059923993 -0.000000001777 -503.278059924590 -0.000000000597 -503.278059924727 -0.000000000137 -503.278059924782 -0.000000000056 -503.278059924800 -0.000000000018 -503.278059924791 0.000000000009 -503.278059925 21 0.8582 4.976476861594e+02 -2.575760248104e+03 8.703022942723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.8582 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.154468820186 -503.211204818264 -0.056735998079 -503.271249981243 -0.060045162978 -503.284245007351 -0.012995026108 -503.285548121558 -0.001303114207 -503.286264573792 -0.000716452234 -503.286396073213 -0.000131499422 -503.286435966184 -0.000039892971 -503.286447573805 -0.000011607621 -503.286449540062 -0.000001966257 -503.286404479217 0.000045060845 -503.286404917298 -0.000000438081 -503.286404944487 -0.000000027189 -503.286404964135 -0.000000019648 -503.286404970429 -0.000000006294 -503.286404972461 -0.000000002032 -503.286404973159 -0.000000000698 -503.286404973307 -0.000000000148 -503.286404973344 -0.000000000037 -503.286404973354 -0.000000000010 -503.286404973 20 0.9342 4.976375658924e+02 -2.575559683798e+03 8.702084709246e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.9342 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.163963695815 -503.220432338642 -0.056468642827 -503.280891933448 -0.060459594806 -503.293979322123 -0.013087388675 -503.295351094110 -0.001371771987 -503.296134627288 -0.000783533178 -503.296284889455 -0.000150262167 -503.296327856460 -0.000042967005 -503.296340189108 -0.000012332647 -503.296341761348 -0.000001572241 -503.296303454036 0.000038307312 -503.296303892663 -0.000000438627 -503.296303915546 -0.000000022883 -503.296303931229 -0.000000015683 -503.296303936071 -0.000000004843 -503.296303937568 -0.000000001497 -503.296303938166 -0.000000000598 -503.296303938326 -0.000000000160 -503.296303938367 -0.000000000041 -503.296303938374 -0.000000000007 -503.296303938 20 0.9763 4.976242591610e+02 -2.575431583444e+03 8.701471102158e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 0.9763 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.172689714141 -503.229217806916 -0.056528092774 -503.290911973768 -0.061694166852 -503.304297165837 -0.013385192070 -503.305798343416 -0.001501177578 -503.306674180581 -0.000875837166 -503.306837609030 -0.000163428449 -503.306880668773 -0.000043059743 -503.306892375863 -0.000011707089 -503.306877039323 0.000015336540 -503.306877592973 -0.000000553650 -503.306877659702 -0.000000066728 -503.306877691385 -0.000000031683 -503.306877709461 -0.000000018076 -503.306877716057 -0.000000006596 -503.306877718121 -0.000000002064 -503.306877718514 -0.000000000393 -503.306877718591 -0.000000000077 -503.306877718599 -0.000000000009 -503.306877719 19 1.0008 4.976101419938e+02 -2.575388858169e+03 8.701255075216e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.180839448507 -503.237549750485 -0.056710301978 -503.300874952397 -0.063325201912 -503.314675868081 -0.013800915684 -503.316332306051 -0.001656437969 -503.317287873626 -0.000955567575 -503.317455340380 -0.000167466755 -503.317497379747 -0.000042039367 -503.317508460753 -0.000011081006 -503.317496550549 0.000011910204 -503.317497235204 -0.000000684655 -503.317497330161 -0.000000094956 -503.317497371939 -0.000000041778 -503.317497400316 -0.000000028377 -503.317497409437 -0.000000009122 -503.317497412382 -0.000000002944 -503.317497412796 -0.000000000414 -503.317497412885 -0.000000000089 -503.317497412902 -0.000000000017 -503.317497412904 -0.000000000002 -503.317497413 20 1.0159 4.975974049310e+02 -2.575433914266e+03 8.701448710793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.188625131415 -503.245442135257 -0.056817003842 -503.310334559567 -0.064892424311 -503.324650675870 -0.014316116302 -503.326470075098 -0.001819399229 -503.327482926999 -0.001012851901 -503.327647458025 -0.000164531026 -503.327689109149 -0.000041651125 -503.327700086110 -0.000010976961 -503.327697563933 0.000002522178 -503.327698124927 -0.000000560995 -503.327698221062 -0.000000096135 -503.327698263209 -0.000000042147 -503.327698301271 -0.000000038061 -503.327698312441 -0.000000011171 -503.327698314769 -0.000000002327 -503.327698315083 -0.000000000314 -503.327698315153 -0.000000000070 -503.327698315165 -0.000000000012 -503.327698315 19 1.0254 4.975879609344e+02 -2.575578850407e+03 8.702110570577e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0254 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.196241566284 -503.253030450901 -0.056788884617 -503.319051137453 -0.066020686552 -503.333951643876 -0.014900506423 -503.335921831594 -0.001970187718 -503.336961895746 -0.001040064152 -503.337120623180 -0.000158727433 -503.337162160021 -0.000041536842 -503.337173207737 -0.000011047716 -503.337188841184 -0.000015633446 -503.337189438472 -0.000000597288 -503.337189556236 -0.000000117764 -503.337189610634 -0.000000054398 -503.337189660940 -0.000000050306 -503.337189674125 -0.000000013185 -503.337189676703 -0.000000002578 -503.337189677069 -0.000000000366 -503.337189677139 -0.000000000070 -503.337189677145 -0.000000000007 -503.337189677 19 1.0318 4.975834481552e+02 -2.575827217555e+03 8.703252496842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0318 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.203611704994 -503.260250240394 -0.056638535400 -503.326842134038 -0.066591893644 -503.342390854585 -0.015548720547 -503.344478656580 -0.002087801995 -503.345518250814 -0.001039594234 -503.345670167632 -0.000151916818 -503.345711763566 -0.000041595934 -503.345722873026 -0.000011109460 -503.345727779607 -0.000004906581 -503.345728411837 -0.000000632230 -503.345728543204 -0.000000131367 -503.345728608826 -0.000000065621 -503.345728668598 -0.000000059772 -503.345728684027 -0.000000015429 -503.345728686829 -0.000000002802 -503.345728687209 -0.000000000380 -503.345728687274 -0.000000000065 -503.345728687279 -0.000000000006 -503.345728687 19 1.0360 4.975856937581e+02 -2.576187573621e+03 8.704911546309e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0360 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.210589523643 -503.267038599693 -0.056449076050 -503.333906522793 -0.066867923100 -503.349857657593 -0.015951134800 -503.352015260276 -0.002157602682 -503.353032138444 -0.001016878168 -503.353176515891 -0.000144377447 -503.353217601120 -0.000041085228 -503.353228652627 -0.000011051507 -503.353209483402 0.000019169225 -503.353210128800 -0.000000645399 -503.353210273035 -0.000000144234 -503.353210347588 -0.000000074553 -503.353210416259 -0.000000068671 -503.353210431677 -0.000000015418 -503.353210434591 -0.000000002914 -503.353210434928 -0.000000000337 -503.353210434988 -0.000000000060 -503.353210434995 -0.000000000008 -503.353210435 19 1.0389 4.975957127554e+02 -2.576662131972e+03 8.707093188638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0389 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.217197863481 -503.273405463819 -0.056207600338 -503.340720350559 -0.067314886739 -503.356320304607 -0.015599954049 -503.358473560516 -0.002153255909 -503.359446129135 -0.000972568619 -503.359581087759 -0.000134958624 -503.359621030390 -0.000039942630 -503.359631712341 -0.000010681952 -503.359594465621 0.000037246720 -503.359595086993 -0.000000621371 -503.359595231391 -0.000000144398 -503.359595309390 -0.000000077999 -503.359595381990 -0.000000072600 -503.359595398213 -0.000000016223 -503.359595400690 -0.000000002477 -503.359595401018 -0.000000000328 -503.359595401069 -0.000000000051 -503.359595401070 -0.000000000001 -503.359595401 19 1.0406 4.976136072957e+02 -2.577238211162e+03 8.709735947417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0406 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.223610868890 -503.279561803082 -0.055950934192 -503.346583311787 -0.067021508705 -503.361807171148 -0.015223859361 -503.363880679410 -0.002073508262 -503.364791296714 -0.000910617305 -503.364915975247 -0.000124678532 -503.364953537202 -0.000037561955 -503.364963522233 -0.000009985031 -503.364920884080 0.000042638153 -503.364921505865 -0.000000621785 -503.364921647866 -0.000000142001 -503.364921724646 -0.000000076780 -503.364921795958 -0.000000071312 -503.364921811654 -0.000000015696 -503.364921814188 -0.000000002535 -503.364921814485 -0.000000000297 -503.364921814524 -0.000000000039 -503.364921814537 -0.000000000013 -503.364921815 19 1.0416 4.976391098994e+02 -2.577902831505e+03 8.712779329764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.229862573458 -503.285511822911 -0.055649249452 -503.351579802590 -0.066067979680 -503.366378766170 -0.014798963579 -503.368313864749 -0.001935098579 -503.369152182482 -0.000838317733 -503.369266026665 -0.000113844183 -503.369300415112 -0.000034388447 -503.369309415023 -0.000008999911 -503.369266391561 0.000043023462 -503.369266972104 -0.000000580543 -503.369267100208 -0.000000128104 -503.369267170908 -0.000000070700 -503.369267236462 -0.000000065554 -503.369267251346 -0.000000014884 -503.369267253412 -0.000000002066 -503.369267253658 -0.000000000246 -503.369267253703 -0.000000000046 -503.369267253702 0.000000000002 -503.369267254 19 1.0419 4.976697874604e+02 -2.578602890618e+03 8.715973487652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.236047023192 -503.291278601484 -0.055231578292 -503.355799692151 -0.064521090667 -503.370120652890 -0.014320960739 -503.371880924795 -0.001760271905 -503.372642597524 -0.000761672729 -503.372745745884 -0.000103148360 -503.372776528448 -0.000030782564 -503.372784347751 -0.000007819302 -503.372745225750 0.000039122000 -503.372745780640 -0.000000554889 -503.372745895761 -0.000000115121 -503.372745959297 -0.000000063536 -503.372746016295 -0.000000056998 -503.372746029523 -0.000000013228 -503.372746031692 -0.000000002169 -503.372746031934 -0.000000000242 -503.372746031974 -0.000000000040 -503.372746031967 0.000000000007 -503.372746032 19 1.0419 4.977021672789e+02 -2.579277000140e+03 8.719035361754e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.242470764777 -503.297061266929 -0.054590502152 -503.359353411339 -0.062292144410 -503.373129236569 -0.013775825231 -503.374687171687 -0.001557935118 -503.375369364721 -0.000682193034 -503.375462647020 -0.000093282299 -503.375489585611 -0.000026938591 -503.375496151202 -0.000006565591 -503.375457829467 0.000038321735 -503.375458332270 -0.000000502803 -503.375458428442 -0.000000096172 -503.375458482781 -0.000000054339 -503.375458529735 -0.000000046954 -503.375458541656 -0.000000011921 -503.375458543451 -0.000000001794 -503.375458543631 -0.000000000181 -503.375458543661 -0.000000000030 -503.375458543665 -0.000000000004 -503.375458544 19 1.0418 4.977327028183e+02 -2.579844549646e+03 8.721586123758e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0418 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.249358682689 -503.302941473023 -0.053582790334 -503.362281793202 -0.059340320179 -503.375477484583 -0.013195691381 -503.376827433353 -0.001349948770 -503.377432131033 -0.000604697680 -503.377516629159 -0.000084498126 -503.377539777352 -0.000023148194 -503.377545136620 -0.000005359268 -503.377516831822 0.000028304798 -503.377517298297 -0.000000466474 -503.377517377438 -0.000000079141 -503.377517422865 -0.000000045427 -503.377517459880 -0.000000037015 -503.377517469875 -0.000000009995 -503.377517471538 -0.000000001664 -503.377517471714 -0.000000000176 -503.377517471734 -0.000000000019 -503.377517471737 -0.000000000003 -503.377517472 19 1.0416 4.977570969186e+02 -2.580198078492e+03 8.723121545764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.255830891706 -503.308211668402 -0.052380776695 -503.364538004979 -0.056326336577 -503.377243981592 -0.012705976614 -503.378422906424 -0.001178924831 -503.378963446928 -0.000540540504 -503.379040957167 -0.000077510239 -503.379060908205 -0.000019951038 -503.379065312505 -0.000004404300 -503.379044845671 0.000020466834 -503.379045287956 -0.000000442285 -503.379045353552 -0.000000065596 -503.379045390951 -0.000000037398 -503.379045419991 -0.000000029041 -503.379045428435 -0.000000008444 -503.379045430048 -0.000000001613 -503.379045430197 -0.000000000150 -503.379045430236 -0.000000000038 -503.379045430234 0.000000000002 -503.379045430 19 1.0415 4.977742807983e+02 -2.580265898066e+03 8.723297365812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.260289070485 -503.311731929121 -0.051442858636 -503.366041295942 -0.054309366821 -503.378464117718 -0.012422821776 -503.379544484467 -0.001080366749 -503.380043589267 -0.000499104800 -503.380115487109 -0.000071897842 -503.380133315484 -0.000017828375 -503.380137169281 -0.000003853796 -503.380116264481 0.000020904800 -503.380116721063 -0.000000456582 -503.380116782115 -0.000000061052 -503.380116816528 -0.000000034413 -503.380116841630 -0.000000025102 -503.380116849592 -0.000000007961 -503.380116851306 -0.000000001714 -503.380116851468 -0.000000000163 -503.380116851498 -0.000000000030 -503.380116851499 -0.000000000001 -503.380116851 19 1.0412 4.977703915929e+02 -2.579956283883e+03 8.721752553513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.259715418274 -503.311345555589 -0.051630137314 -503.366253372612 -0.054907817024 -503.378757900940 -0.012504528328 -503.379862220920 -0.001104319980 -503.380362360797 -0.000500139878 -503.380435074065 -0.000072713268 -503.380453674711 -0.000018600646 -503.380457674069 -0.000003999358 -503.380443388481 0.000014285589 -503.380443835698 -0.000000447217 -503.380443899453 -0.000000063755 -503.380443935476 -0.000000036023 -503.380443962791 -0.000000027315 -503.380443971591 -0.000000008800 -503.380443973172 -0.000000001580 -503.380443973337 -0.000000000165 -503.380443973375 -0.000000000039 -503.380443973378 -0.000000000002 -503.380443973 19 1.0420 4.978077630186e+02 -2.579941694339e+03 8.721449864409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.256361365092 -503.309072740557 -0.052711375465 -503.366703919100 -0.057631178543 -503.379708933996 -0.013005014896 -503.380937343542 -0.001228409546 -503.381467615827 -0.000530272285 -503.381538976538 -0.000071360711 -503.381558542297 -0.000019565758 -503.381562994676 -0.000004452380 -503.381544610065 0.000018384611 -503.381545065010 -0.000000454945 -503.381545138338 -0.000000073328 -503.381545178860 -0.000000040523 -503.381545213096 -0.000000034236 -503.381545222613 -0.000000009517 -503.381545223929 -0.000000001316 -503.381545224064 -0.000000000136 -503.381545224085 -0.000000000021 -503.381545224086 -0.000000000001 -503.381545224 19 1.0409 4.977716596174e+02 -2.579341854580e+03 8.718713621420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0409 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.258387647916 -503.310547568896 -0.052159920980 -503.367604151489 -0.057056582593 -503.380486164192 -0.012882012703 -503.381695607631 -0.001209443439 -503.382206471142 -0.000510863511 -503.382275950706 -0.000069479564 -503.382295468302 -0.000019517596 -503.382299925551 -0.000004457249 -503.382280329116 0.000019596435 -503.382280797309 -0.000000468193 -503.382280875860 -0.000000078551 -503.382280918669 -0.000000042809 -503.382280956910 -0.000000038241 -503.382280967176 -0.000000010265 -503.382280968325 -0.000000001150 -503.382280968430 -0.000000000105 -503.382280968445 -0.000000000015 -503.382280968450 -0.000000000004 -503.382280968 19 1.0417 4.977677099827e+02 -2.578852130821e+03 8.716306417665e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0417 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.250956753273 -503.304744117755 -0.053787364483 -503.366782965775 -0.062038848020 -503.380731001046 -0.013948035270 -503.382244943079 -0.001513942033 -503.382830979651 -0.000586036572 -503.382904512313 -0.000073532662 -503.382927623742 -0.000023111429 -503.382933250799 -0.000005627056 -503.382917356539 0.000015894260 -503.382917871380 -0.000000514842 -503.382917973220 -0.000000101840 -503.382918028443 -0.000000055223 -503.382918081398 -0.000000052955 -503.382918092982 -0.000000011584 -503.382918094121 -0.000000001139 -503.382918094215 -0.000000000094 -503.382918094236 -0.000000000021 -503.382918094235 0.000000000001 -503.382918094 19 1.0415 4.977719379851e+02 -2.578415419356e+03 8.714113894712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.247265436267 -503.301590739514 -0.054325303247 -503.366441779646 -0.064851040132 -503.381105449113 -0.014663669467 -503.382837497347 -0.001732048234 -503.383460512295 -0.000623014947 -503.383536061086 -0.000075548792 -503.383561290410 -0.000025229324 -503.383567676934 -0.000006386524 -503.383536875835 0.000030801099 -503.383537418453 -0.000000542618 -503.383537534046 -0.000000115592 -503.383537597023 -0.000000062977 -503.383537657726 -0.000000060703 -503.383537669973 -0.000000012247 -503.383537671065 -0.000000001092 -503.383537671173 -0.000000000108 -503.383537671190 -0.000000000017 -503.383537671192 -0.000000000002 -503.383537671 19 1.0413 4.977591771398e+02 -2.577915924104e+03 8.711756423287e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0413 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.249509865974 -503.303309390042 -0.053799524068 -503.367374955720 -0.064065565678 -503.381756433970 -0.014381478250 -503.383442846468 -0.001686412497 -503.384050584291 -0.000607737823 -503.384124626854 -0.000074042563 -503.384149586695 -0.000024959842 -503.384155824148 -0.000006237452 -503.384116786953 0.000039037195 -503.384117326072 -0.000000539119 -503.384117441899 -0.000000115827 -503.384117504530 -0.000000062631 -503.384117565648 -0.000000061118 -503.384117577592 -0.000000011944 -503.384117578722 -0.000000001130 -503.384117578835 -0.000000000114 -503.384117578861 -0.000000000026 -503.384117578859 0.000000000003 -503.384117579 19 1.0419 4.977501020647e+02 -2.577524505016e+03 8.709860636558e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -503.240100838835 -503.294795434205 -0.054694595369 -503.365407416123 -0.070611981918 -503.381409653003 -0.016002236880 -503.383805159864 -0.002395506861 -503.384536252343 -0.000731092479 -503.384618459458 -0.000082207115 -503.384649826854 -0.000031367396 -503.384658544512 -0.000008717659 -503.384607176075 0.000051368437 -503.384607810827 -0.000000634752 -503.384607972373 -0.000000161546 -503.384608061944 -0.000000089571 -503.384608149272 -0.000000087328 -503.384608163320 -0.000000014049 -503.384608164591 -0.000000001271 -503.384608164735 -0.000000000144 -503.384608164764 -0.000000000029 -503.384608164770 -0.000000000006 -503.384608165 19 1.0416 4.977617361165e+02 -2.577213859166e+03 8.708270496631e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221084174 LenY= 3221016133 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. 1.0416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 120.458 2.125 134.692 2.785 10.096 111.807 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 C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 -0.00814 0.03762 -0.04228 0.19836 -0.04186 0.06770 0.00352 -0.00081 -0.00007 0.00221 0.02239 -0.01381 0.01888 0.00076 -0.00046 -0.00061 0.07556 -0.10870 -0.12570 0.02684 0.00848 0.00954 -0.01449 -0.01022 0.02736 -0.01069 -0.00283 -0.01785 -4.57462 21.14385 -23.76336 111.49847 -23.53051 38.05495 7.85764 -1.80853 -0.14918 4.94577 50.04847 -30.86981 42.19531 1.69923 -1.01955 -1.37051 42.47339 -61.09801 -70.65388 15.08793 18.94392 21.33046 -32.38624 -22.84533 15.38028 -23.88712 -6.32534 5.41031 -1.63234 7.54465 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0.8595 -0.0716 -0.0027 0.0743 -38.201 -1.457 39.658 -13.631 -0.52 14.151 -12.743 -0.486 13.228 12 H 1 0.933 0.356 0.0534 -0.3473 0.8511 0.3938 0.0947 -0.386 0.9176 -0.0107 -0.008 0.0187 -5.728 -4.263 9.991 -2.044 -1.521 3.565 -1.911 -1.422 3.333 13 H 1 0.8138 0.3012 0.497 -0.5728 0.2713 0.7735 -0.0981 0.9142 -0.3933 -0.0105 -0.0073 0.0178 -5.589 -3.888 9.477 -1.994 -1.387 3.381 -1.864 -1.297 3.161 14 H 1 0.8359 0.4754 -0.2744 0.1722 0.2475 0.9535 -0.5212 0.8442 -0.125 -0.0122 -4.0E-4 0.0127 -6.533 -0.231 6.763 -2.331 -0.082 2.413 -2.179 -0.077 2.256 15 H 1 0.8106 0.3386 -0.4777 -0.2023 0.9275 0.3142 0.5495 -0.1581 0.8204 -0.0084 -0.0047 0.0131 -4.486 -2.484 6.97 -1.601 -0.886 2.487 -1.496 -0.829 2.325 16 H 1 -0.0653 0.9313 0.3583 0.9938 0.0285 0.1072 -0.0896 -0.3631 0.9274 -0.1316 -0.0969 0.2285 -17.663 -13.0 30.664 -6.303 -4.639 10.942 -5.892 -4.336 10.228 17 C 13 0.114 -0.4093 0.9052 -0.4615 0.7851 0.4131 0.8798 0.4649 0.0994 -0.6385 0.3084 0.3301 -85.674 41.384 44.291 -30.571 14.767 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